Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114009/Gau-9656.inp" -scrdir="/scratch/webmo-13362/114009/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9657. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------------- C11H8O 3-formylnaphthalene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 C 9 B13 8 A12 5 D11 0 O 14 B14 9 A13 8 D12 0 H 14 B15 9 A14 8 D13 0 H 8 B16 5 A15 6 D14 0 H 3 B17 4 A16 5 D15 0 H 2 B18 1 A17 6 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.41768 B2 1.37692 B3 1.41995 B4 1.43646 B5 1.37545 B6 1.08716 B7 1.41393 B8 1.38461 B9 1.42071 B10 1.37409 B11 1.08728 B12 1.08791 B13 1.48008 B14 1.21677 B15 1.11335 B16 1.08685 B17 1.08732 B18 1.08661 B19 1.08637 A1 120.51655 A2 120.76304 A3 118.75848 A4 120.22669 A5 120.59903 A6 122.11512 A7 120.96668 A8 119.97225 A9 120.42989 A10 120.47127 A11 119.16683 A12 120.17176 A13 124.91219 A14 114.54854 A15 120.29522 A16 118.81497 A17 119.51511 A18 119.61449 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 0. D15 180. D16 180. D17 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.417682 3 6 0 1.186195 0.000000 2.116866 4 6 0 2.431453 0.000000 1.434530 5 6 0 2.432408 0.000000 -0.001934 6 6 0 1.188446 0.000000 -0.692433 7 1 0 1.195511 0.000000 -1.779568 8 6 0 3.670835 0.000000 -0.684204 9 6 0 4.867735 0.000000 0.011912 10 6 0 4.862528 0.000000 1.432609 11 6 0 3.675180 0.000000 2.124214 12 1 0 3.670410 0.000000 3.211484 13 1 0 5.810548 0.000000 1.966286 14 6 0 6.154072 0.000000 -0.720196 15 8 0 6.265750 0.000000 -1.931827 16 1 0 7.057006 0.000000 -0.068849 17 1 0 3.698226 0.000000 -1.770712 18 1 0 1.184401 0.000000 3.204181 19 1 0 -0.945595 0.000000 1.953003 20 1 0 -0.944456 0.000000 -0.536842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417682 0.000000 3 C 2.426557 1.376923 0.000000 4 C 2.823091 2.431512 1.419947 0.000000 5 C 2.432409 2.816366 2.458121 1.436465 0.000000 6 C 1.375451 2.421774 2.809300 2.463543 1.422755 7 H 2.143853 3.413452 3.896445 3.443542 2.165617 8 C 3.734054 4.230006 3.744252 2.454608 1.413928 9 C 4.867749 5.066659 4.240821 2.821225 2.435366 10 C 5.069176 4.862551 3.739469 2.431075 2.821949 11 C 4.244907 3.742477 2.488996 1.422153 2.462720 12 H 4.877042 4.085295 2.714684 2.166236 3.443647 13 H 6.134227 5.836389 4.626804 3.420679 3.909696 14 C 6.196070 6.514839 5.720902 4.301248 3.790341 15 O 6.556797 7.104846 6.495675 5.102372 4.291737 16 H 7.057342 7.211873 6.264485 4.863731 4.625082 17 H 4.100280 4.882902 4.628559 3.446489 2.175056 18 H 3.416077 2.143452 1.087317 2.164903 3.440450 19 H 2.169878 1.086609 2.138079 3.416617 3.902907 20 H 1.086369 2.170751 3.403211 3.909357 3.418967 6 7 8 9 10 6 C 0.000000 7 H 1.087158 0.000000 8 C 2.482403 2.706853 0.000000 9 C 3.746101 4.085906 1.384611 0.000000 10 C 4.244371 4.874946 2.429203 1.420707 0.000000 11 C 3.757306 4.624746 2.808421 2.425697 1.374086 12 H 4.626091 5.570972 3.895688 3.416262 2.141388 13 H 5.332224 5.943904 3.406386 2.169902 1.087912 14 C 4.965704 5.070463 2.483498 1.480083 2.510509 15 O 5.226387 5.072526 2.879262 2.394279 3.645335 16 H 5.901598 6.106037 3.441630 2.190760 2.658968 17 H 2.731608 2.502731 1.086853 2.132018 3.408352 18 H 3.896616 4.983762 4.615397 4.874170 4.082534 19 H 3.398891 4.303071 5.316604 6.128836 5.831389 20 H 2.138569 2.474637 4.617643 5.838039 6.131868 11 12 13 14 15 11 C 0.000000 12 H 1.087280 0.000000 13 H 2.141200 2.476027 0.000000 14 C 3.773006 4.650450 2.708356 0.000000 15 O 4.812747 5.761028 3.924601 1.216767 0.000000 16 H 4.030667 4.714829 2.386510 1.113348 2.024049 17 H 3.894994 4.982273 4.292675 2.671098 2.572575 18 H 2.714831 2.486020 4.788906 6.332327 7.224867 19 H 4.623946 4.784483 6.756156 7.586255 8.191179 20 H 5.331253 5.945329 7.203869 7.100896 7.343914 16 17 18 19 20 16 H 0.000000 17 H 3.765334 0.000000 18 H 6.723111 5.573946 0.000000 19 H 8.254060 5.952405 2.470289 0.000000 20 H 8.015137 4.803846 4.304334 2.489845 0.000000 Stoichiometry C11H8O Framework group CS[SG(C11H8O)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164925 2.888034 0.000000 2 6 0 -2.409990 2.210070 0.000000 3 6 0 -2.456779 0.833942 0.000000 4 6 0 -1.262017 0.066613 0.000000 5 6 0 0.000000 0.752721 0.000000 6 6 0 0.011536 2.175429 0.000000 7 1 0 0.969680 2.689114 0.000000 8 6 0 1.191437 -0.008640 0.000000 9 6 0 1.152462 -1.392702 0.000000 10 6 0 -0.097741 -2.067535 0.000000 11 6 0 -1.272950 -1.355498 0.000000 12 1 0 -2.230115 -1.871263 0.000000 13 1 0 -0.113075 -3.155339 0.000000 14 6 0 2.410581 -2.172306 0.000000 15 8 0 3.528091 -1.690960 0.000000 16 1 0 2.270343 -3.276786 0.000000 17 1 0 2.158751 0.486894 0.000000 18 1 0 -3.412561 0.315542 0.000000 19 1 0 -3.332333 2.784528 0.000000 20 1 0 -1.145107 3.974222 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3768942 0.6226784 0.4934172 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 148 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 148 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.1249428531 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 196 RedAO= T EigKep= 4.14D-04 NBF= 148 48 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 148 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.217301625 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") Virtual (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14320 -10.27310 -10.21267 -10.21037 -10.20636 Alpha occ. eigenvalues -- -10.20605 -10.20449 -10.20384 -10.20349 -10.20286 Alpha occ. eigenvalues -- -10.20207 -10.20198 -1.03775 -0.88474 -0.83467 Alpha occ. eigenvalues -- -0.78497 -0.76013 -0.73219 -0.66269 -0.62825 Alpha occ. eigenvalues -- -0.60784 -0.58084 -0.52676 -0.52187 -0.49158 Alpha occ. eigenvalues -- -0.46368 -0.45808 -0.43428 -0.42995 -0.42204 Alpha occ. eigenvalues -- -0.41557 -0.40981 -0.38467 -0.38138 -0.35520 Alpha occ. eigenvalues -- -0.34177 -0.33163 -0.29528 -0.25596 -0.25369 Alpha occ. eigenvalues -- -0.22723 Alpha virt. eigenvalues -- -0.07110 -0.03559 0.01002 0.03299 0.08962 Alpha virt. eigenvalues -- 0.10453 0.10873 0.12276 0.13243 0.16214 Alpha virt. eigenvalues -- 0.16292 0.17841 0.19312 0.19382 0.23280 Alpha virt. eigenvalues -- 0.24364 0.27810 0.28898 0.29768 0.31735 Alpha virt. eigenvalues -- 0.33779 0.36298 0.37868 0.47707 0.49131 Alpha virt. eigenvalues -- 0.49512 0.50754 0.50853 0.51775 0.53183 Alpha virt. eigenvalues -- 0.54535 0.55011 0.56332 0.57015 0.57836 Alpha virt. eigenvalues -- 0.58033 0.59713 0.60462 0.60715 0.61244 Alpha virt. eigenvalues -- 0.61747 0.63149 0.63263 0.66740 0.67846 Alpha virt. eigenvalues -- 0.70232 0.71461 0.76840 0.79823 0.81071 Alpha virt. eigenvalues -- 0.81473 0.82615 0.82721 0.82746 0.83920 Alpha virt. eigenvalues -- 0.84532 0.86592 0.88969 0.92074 0.92825 Alpha virt. eigenvalues -- 0.93640 0.95872 0.98987 0.99789 1.00339 Alpha virt. eigenvalues -- 1.03377 1.04342 1.07229 1.09854 1.12579 Alpha virt. eigenvalues -- 1.16090 1.17673 1.22698 1.22925 1.24023 Alpha virt. eigenvalues -- 1.25589 1.29855 1.31832 1.37257 1.37723 Alpha virt. eigenvalues -- 1.40524 1.43916 1.45903 1.46847 1.48199 Alpha virt. eigenvalues -- 1.48216 1.49062 1.49898 1.52089 1.53949 Alpha virt. eigenvalues -- 1.60377 1.70396 1.74504 1.75332 1.76642 Alpha virt. eigenvalues -- 1.77339 1.84025 1.84275 1.88385 1.89983 Alpha virt. eigenvalues -- 1.90763 1.92427 1.93587 1.94206 1.95895 Alpha virt. eigenvalues -- 2.00208 2.00789 2.02088 2.05759 2.10745 Alpha virt. eigenvalues -- 2.12527 2.14146 2.18235 2.19136 2.23382 Alpha virt. eigenvalues -- 2.24143 2.29622 2.30757 2.31848 2.32662 Alpha virt. eigenvalues -- 2.32916 2.35979 2.38502 2.41517 2.55769 Alpha virt. eigenvalues -- 2.58439 2.60828 2.61543 2.62619 2.66396 Alpha virt. eigenvalues -- 2.67813 2.74133 2.74936 2.78557 2.82211 Alpha virt. eigenvalues -- 2.85012 2.87651 2.93229 2.96853 3.06028 Alpha virt. eigenvalues -- 3.12502 3.34784 3.46550 3.91053 4.06784 Alpha virt. eigenvalues -- 4.08082 4.10357 4.10666 4.13947 4.21383 Alpha virt. eigenvalues -- 4.26766 4.36436 4.39832 4.54976 4.80049 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14320 -10.27310 -10.21267 -10.21037 -10.20636 1 1 C 1S 0.00000 0.00000 -0.00022 0.00112 0.00004 2 2S 0.00002 -0.00001 -0.00017 0.00010 0.00004 3 2PX -0.00001 0.00000 -0.00001 -0.00002 -0.00001 4 2PY 0.00000 0.00000 0.00003 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.00021 0.00249 -0.00274 -0.00087 7 3PX -0.00001 0.00013 0.00014 0.00003 -0.00012 8 3PY 0.00005 0.00020 -0.00138 0.00165 0.00056 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00005 -0.00001 11 4YY 0.00000 0.00000 -0.00001 0.00005 0.00000 12 4ZZ 0.00001 -0.00001 -0.00006 0.00001 0.00001 13 4XY 0.00001 -0.00001 0.00000 -0.00003 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00001 0.00078 -0.00058 -0.00016 17 2S 0.00001 -0.00004 0.00007 -0.00019 -0.00007 18 2PX 0.00001 -0.00001 0.00000 -0.00002 0.00000 19 2PY 0.00002 -0.00002 0.00003 0.00001 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00034 0.00081 -0.00244 0.00291 0.00135 22 3PX -0.00002 0.00020 -0.00123 0.00125 0.00028 23 3PY 0.00017 -0.00029 0.00078 -0.00099 -0.00061 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00001 0.00003 -0.00001 0.00000 26 4YY -0.00001 0.00001 0.00008 -0.00001 0.00002 27 4ZZ 0.00000 -0.00001 0.00001 -0.00006 -0.00002 28 4XY 0.00000 0.00000 -0.00002 0.00001 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.02131 -0.00247 -0.00027 32 2S -0.00001 0.00001 0.00059 -0.00005 -0.00002 33 2PX 0.00001 -0.00002 -0.00033 0.00003 -0.00002 34 2PY -0.00002 0.00004 0.00015 -0.00002 0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00048 -0.00116 0.00549 -0.00211 -0.00157 37 3PX 0.00025 -0.00053 0.00261 -0.00131 -0.00066 38 3PY 0.00037 -0.00051 0.00014 -0.00144 -0.00101 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00001 -0.00001 -0.00062 0.00014 -0.00001 41 4YY 0.00000 -0.00001 -0.00052 0.00012 0.00000 42 4ZZ 0.00000 -0.00001 -0.00038 0.00006 -0.00001 43 4XY 0.00000 -0.00001 0.00015 -0.00004 -0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00001 0.98834 -0.08865 -0.00377 47 2S 0.00001 0.00005 0.04962 -0.00501 -0.00015 48 2PX -0.00002 0.00002 0.00005 -0.00033 -0.00002 49 2PY 0.00001 -0.00002 0.00002 -0.00017 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00025 -0.00106 -0.02039 0.01033 -0.00292 52 3PX -0.00011 -0.00082 -0.00219 0.00442 -0.00130 53 3PY -0.00096 0.00199 -0.00102 0.00238 0.00298 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00001 -0.00914 0.00039 0.00005 56 4YY 0.00001 -0.00002 -0.00907 0.00049 0.00004 57 4ZZ 0.00000 0.00000 -0.00937 0.00063 0.00005 58 4XY -0.00001 0.00002 -0.00007 -0.00010 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00002 0.08825 0.98696 -0.00432 62 2S 0.00001 -0.00009 0.00387 0.04969 -0.00039 63 2PX 0.00003 -0.00003 0.00031 -0.00010 -0.00004 64 2PY 0.00002 0.00001 0.00017 -0.00008 0.00010 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00031 0.00156 0.00699 -0.02177 0.00263 67 3PX -0.00109 0.00155 -0.00383 0.00270 0.00172 68 3PY -0.00021 -0.00169 -0.00222 0.00180 -0.00332 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 -0.00125 -0.00908 0.00002 71 4YY 0.00000 0.00000 -0.00112 -0.00902 0.00001 72 4ZZ 0.00001 -0.00003 -0.00105 -0.00933 -0.00002 73 4XY 0.00002 -0.00003 -0.00011 -0.00005 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00001 0.00197 0.02891 -0.00026 77 2S -0.00001 -0.00003 0.00009 0.00098 -0.00009 78 2PX 0.00002 -0.00002 0.00001 0.00005 0.00000 79 2PY -0.00002 0.00001 0.00003 0.00036 -0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00025 0.00079 -0.00121 0.00548 0.00206 82 3PX 0.00003 -0.00028 0.00161 -0.00172 -0.00078 83 3PY -0.00005 -0.00055 -0.00003 -0.00210 -0.00067 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00000 0.00001 -0.00051 0.00002 86 4YY 0.00001 0.00001 0.00002 -0.00080 0.00003 87 4ZZ 0.00001 -0.00002 -0.00001 -0.00046 -0.00001 88 4XY -0.00002 0.00002 0.00000 0.00001 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00001 -0.00007 -0.00001 0.00001 92 2S -0.00003 0.00022 -0.00036 0.00043 0.00025 93 8 C 1S 0.00000 0.00000 0.00320 0.05450 0.08612 94 2S 0.00002 -0.00006 0.00015 0.00219 0.00439 95 2PX -0.00001 -0.00007 0.00003 0.00033 0.00000 96 2PY 0.00000 -0.00002 -0.00001 -0.00018 0.00006 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00090 -0.00060 -0.00134 0.00619 -0.00580 99 3PX -0.00032 0.00199 0.00109 -0.00290 0.00312 100 3PY 0.00170 -0.00141 0.00134 -0.00058 0.00068 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00004 -0.00003 0.00001 -0.00094 -0.00081 103 4YY -0.00008 0.00015 0.00000 -0.00083 -0.00076 104 4ZZ 0.00001 -0.00003 -0.00002 -0.00072 -0.00081 105 4XY -0.00004 0.00004 -0.00002 0.00014 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00002 0.00200 -0.00020 0.00251 0.10111 109 2S -0.00009 -0.00008 -0.00017 0.00018 0.00445 110 2PX -0.00005 -0.00018 0.00004 0.00001 0.00036 111 2PY -0.00006 0.00025 -0.00003 -0.00001 0.00008 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00126 0.00428 0.00253 -0.00280 0.00742 114 3PX 0.00158 -0.00145 -0.00159 0.00100 -0.00547 115 3PY 0.00192 -0.00271 0.00092 -0.00153 0.00098 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00009 -0.00042 0.00000 0.00001 -0.00132 118 4YY 0.00009 -0.00041 0.00000 0.00003 -0.00130 119 4ZZ -0.00005 -0.00016 -0.00006 0.00000 -0.00119 120 4XY -0.00007 0.00020 0.00001 0.00000 -0.00012 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00001 0.00119 -0.00078 0.97750 124 2S -0.00004 0.00010 0.00011 -0.00017 0.04904 125 2PX 0.00010 -0.00016 0.00002 -0.00001 0.00005 126 2PY -0.00001 0.00008 -0.00002 -0.00002 0.00019 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00195 -0.00449 -0.00290 0.00240 -0.01914 129 3PX -0.00029 0.00037 -0.00005 -0.00047 -0.00041 130 3PY 0.00093 -0.00247 -0.00175 0.00149 -0.00521 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00005 -0.00004 0.00004 -0.00002 -0.00910 133 4YY 0.00002 0.00003 0.00004 -0.00001 -0.00921 134 4ZZ 0.00001 -0.00001 0.00001 -0.00005 -0.00938 135 4XY -0.00002 0.00008 -0.00004 0.00000 -0.00006 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00002 -0.00006 0.02427 -0.00297 0.11108 139 2S 0.00011 -0.00027 0.00073 -0.00009 0.00479 140 2PX -0.00002 0.00003 -0.00005 0.00000 -0.00031 141 2PY 0.00001 -0.00002 -0.00036 0.00002 0.00017 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.00176 0.00421 0.00582 -0.00213 0.00863 144 3PX -0.00069 0.00205 0.00173 -0.00185 0.00426 145 3PY -0.00020 0.00077 0.00221 -0.00019 0.00120 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.00003 0.00006 -0.00045 0.00010 -0.00133 148 4YY -0.00001 0.00001 -0.00075 0.00017 -0.00132 149 4ZZ 0.00004 -0.00009 -0.00042 0.00006 -0.00130 150 4XY 0.00003 -0.00004 0.00001 -0.00001 0.00008 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00003 0.00000 -0.00006 0.00000 154 2S -0.00013 0.00051 0.00043 -0.00039 0.00101 155 13 H 1S 0.00007 -0.00014 -0.00006 0.00004 -0.00049 156 2S 0.00011 -0.00059 -0.00034 0.00037 0.00072 157 14 C 1S 0.00000 0.99284 0.00000 -0.00001 -0.00024 158 2S 0.00050 0.04883 -0.00002 -0.00005 -0.00017 159 2PX -0.00003 0.00072 -0.00001 0.00000 0.00000 160 2PY 0.00000 0.00045 0.00001 -0.00002 0.00003 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00377 -0.00806 0.00068 -0.00026 0.00185 163 3PX -0.00306 0.00388 -0.00014 0.00023 -0.00062 164 3PY -0.00232 0.00169 0.00025 0.00027 0.00049 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00078 -0.00849 0.00002 -0.00003 0.00003 167 4YY -0.00023 -0.00926 0.00001 0.00001 0.00002 168 4ZZ -0.00004 -0.00967 0.00000 -0.00002 -0.00005 169 4XY -0.00036 0.00041 0.00000 -0.00002 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.99272 -0.00010 0.00000 0.00000 -0.00001 173 2S 0.02555 0.00056 0.00000 0.00000 -0.00006 174 2PX -0.00107 0.00005 0.00000 0.00001 0.00002 175 2PY -0.00046 0.00001 0.00000 -0.00001 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.01474 -0.00404 -0.00010 -0.00009 0.00016 178 3PX -0.00176 0.00205 0.00004 -0.00001 -0.00005 179 3PY -0.00057 0.00098 0.00001 0.00002 -0.00001 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.00772 -0.00014 0.00000 0.00000 -0.00001 182 4YY -0.00815 0.00027 0.00001 0.00000 -0.00004 183 4ZZ -0.00823 0.00053 -0.00001 -0.00003 -0.00006 184 4XY 0.00022 -0.00029 -0.00001 0.00000 -0.00002 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00009 -0.00017 0.00000 0.00002 -0.00004 188 2S -0.00064 0.00255 0.00004 0.00015 -0.00002 189 17 H 1S 0.00008 -0.00013 -0.00008 0.00000 -0.00011 190 2S -0.00039 -0.00036 -0.00044 0.00049 -0.00055 191 18 H 1S 0.00003 -0.00004 -0.00001 -0.00007 -0.00006 192 2S 0.00010 -0.00017 0.00037 -0.00044 -0.00026 193 19 H 1S 0.00000 0.00000 -0.00005 0.00003 0.00000 194 2S -0.00002 0.00006 -0.00026 0.00037 0.00010 195 20 H 1S 0.00000 -0.00002 0.00003 -0.00005 -0.00002 196 2S -0.00002 -0.00004 0.00034 -0.00031 -0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -10.20605 -10.20449 -10.20384 -10.20349 -10.20286 1 1 C 1S -0.00037 0.09928 -0.00007 0.00039 0.38824 2 2S -0.00008 0.00435 -0.00006 0.00001 0.01887 3 2PX -0.00001 0.00026 0.00002 0.00000 -0.00027 4 2PY 0.00001 0.00019 -0.00002 0.00002 0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00060 0.00692 0.00147 -0.00030 0.00036 7 3PX 0.00015 -0.00158 0.00031 -0.00015 0.00147 8 3PY -0.00048 -0.00374 -0.00065 0.00006 -0.00184 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00137 0.00002 0.00001 -0.00393 11 4YY 0.00002 -0.00116 0.00000 -0.00001 -0.00384 12 4ZZ -0.00002 -0.00117 -0.00001 -0.00002 -0.00390 13 4XY 0.00000 -0.00009 -0.00001 0.00000 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00009 0.97904 -0.00069 0.00148 -0.05262 17 2S 0.00001 0.04898 0.00002 0.00003 -0.00276 18 2PX -0.00002 0.00019 0.00001 0.00000 -0.00018 19 2PY 0.00001 -0.00007 0.00001 0.00002 -0.00007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00071 -0.01777 -0.00101 0.00011 0.00024 22 3PX -0.00012 -0.00380 -0.00050 0.00015 0.00006 23 3PY 0.00031 0.00227 0.00047 -0.00021 0.00085 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00921 0.00001 -0.00001 0.00043 26 4YY 0.00001 -0.00911 -0.00001 -0.00003 0.00039 27 4ZZ -0.00001 -0.00941 0.00002 -0.00004 0.00046 28 4XY 0.00001 0.00004 -0.00001 -0.00002 -0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00011 0.12955 0.00029 -0.00439 -0.02610 32 2S -0.00007 0.00576 -0.00003 -0.00030 -0.00142 33 2PX -0.00002 -0.00001 0.00003 0.00007 -0.00004 34 2PY 0.00000 -0.00037 -0.00003 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00011 0.00758 0.00212 0.00150 0.00126 37 3PX 0.00024 0.00282 0.00093 0.00053 0.00069 38 3PY 0.00076 0.00272 0.00028 -0.00028 0.00079 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00143 0.00001 0.00014 0.00025 41 4YY -0.00004 -0.00157 0.00001 0.00011 0.00029 42 4ZZ -0.00003 -0.00147 -0.00001 0.00003 0.00020 43 4XY 0.00001 0.00003 0.00000 -0.00003 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00223 -0.00356 0.00229 -0.02438 0.00135 47 2S 0.00025 -0.00018 0.00001 -0.00186 0.00016 48 2PX 0.00001 0.00001 -0.00004 -0.00007 0.00001 49 2PY 0.00001 -0.00004 0.00003 0.00039 -0.00003 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00408 -0.00230 0.00219 0.01030 -0.00330 52 3PX -0.00278 0.00167 0.00215 0.00393 -0.00144 53 3PY 0.00025 -0.00227 -0.00276 -0.00491 -0.00124 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00004 0.00004 -0.00003 -0.00003 0.00006 56 4YY 0.00005 0.00003 0.00000 -0.00023 0.00002 57 4ZZ 0.00002 0.00003 -0.00006 0.00001 0.00001 58 4XY 0.00001 0.00000 0.00001 -0.00003 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.05459 -0.00011 0.00491 0.00099 -0.02761 62 2S -0.00337 -0.00013 0.00043 0.00020 -0.00191 63 2PX -0.00028 0.00007 0.00007 0.00001 0.00006 64 2PY 0.00026 -0.00007 -0.00008 0.00000 -0.00034 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.01020 0.00136 -0.00432 -0.00483 0.00758 67 3PX 0.00113 -0.00174 -0.00199 0.00033 -0.00267 68 3PY -0.00495 0.00297 0.00398 0.00346 0.00211 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00010 -0.00003 0.00006 0.00007 0.00004 71 4YY 0.00022 0.00002 0.00004 0.00004 -0.00015 72 4ZZ 0.00031 -0.00005 0.00002 0.00004 0.00008 73 4XY 0.00009 0.00001 -0.00003 0.00000 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00395 0.01779 0.00106 0.00032 0.91127 77 2S -0.00024 0.00095 0.00010 -0.00005 0.04550 78 2PX -0.00004 0.00007 -0.00002 0.00001 -0.00007 79 2PY -0.00006 -0.00002 0.00006 0.00003 -0.00022 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00063 -0.00443 -0.00225 -0.00072 -0.01419 82 3PX 0.00036 0.00184 0.00127 -0.00039 0.00244 83 3PY -0.00037 0.00157 0.00030 0.00037 0.00196 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00010 -0.00012 -0.00005 -0.00002 -0.00859 86 4YY 0.00016 -0.00018 -0.00003 -0.00002 -0.00858 87 4ZZ 0.00004 -0.00016 0.00000 -0.00003 -0.00881 88 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00007 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00003 -0.00007 -0.00006 0.00003 -0.00042 92 2S -0.00014 -0.00043 -0.00025 0.00011 0.00102 93 8 C 1S 0.97830 -0.00007 -0.13483 -0.00745 0.00239 94 2S 0.04923 -0.00011 -0.00748 -0.00061 0.00008 95 2PX -0.00031 -0.00003 0.00009 0.00003 -0.00005 96 2PY -0.00010 0.00002 0.00039 0.00004 -0.00002 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.01992 0.00250 0.01312 0.00428 -0.00016 99 3PX 0.00490 -0.00114 -0.00362 -0.00266 0.00021 100 3PY 0.00250 -0.00040 -0.00351 -0.00121 0.00102 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00919 0.00003 0.00104 0.00004 0.00006 103 4YY -0.00909 0.00002 0.00083 0.00000 0.00004 104 4ZZ -0.00937 -0.00003 0.00109 -0.00001 -0.00003 105 4XY -0.00008 -0.00001 0.00000 0.00001 -0.00005 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.12566 0.00059 0.97696 0.07240 -0.00058 109 2S 0.00575 0.00008 0.04939 0.00387 -0.00011 110 2PX 0.00002 0.00000 -0.00013 -0.00004 0.00001 111 2PY -0.00041 0.00000 0.00007 -0.00003 -0.00002 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00568 -0.00102 -0.02209 -0.00736 0.00112 114 3PX -0.00278 0.00036 0.00281 0.00350 -0.00061 115 3PY 0.00469 -0.00069 -0.00283 -0.00055 0.00083 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00141 0.00000 -0.00900 -0.00057 0.00000 118 4YY -0.00152 -0.00002 -0.00888 -0.00057 0.00001 119 4ZZ -0.00137 0.00000 -0.00926 -0.00062 -0.00002 120 4XY -0.00003 0.00000 0.00007 0.00002 -0.00001 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.09790 0.00023 -0.08018 -0.11915 -0.00001 124 2S -0.00488 -0.00004 -0.00451 -0.00680 0.00002 125 2PX -0.00008 -0.00001 -0.00031 0.00026 0.00000 126 2PY -0.00007 0.00001 -0.00020 -0.00028 -0.00002 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00152 0.00126 0.00910 0.01344 -0.00102 129 3PX 0.00067 -0.00047 0.00172 -0.00096 0.00024 130 3PY -0.00194 0.00058 0.00377 0.00574 -0.00061 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00092 0.00001 0.00029 0.00069 0.00001 133 4YY 0.00093 0.00000 0.00050 0.00085 0.00000 134 4ZZ 0.00095 -0.00002 0.00059 0.00089 0.00000 135 4XY 0.00001 -0.00001 -0.00012 0.00006 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.01365 -0.00105 -0.08248 0.98273 -0.00040 139 2S -0.00080 -0.00006 -0.00393 0.04957 -0.00011 140 2PX 0.00002 0.00002 0.00000 0.00027 -0.00001 141 2PY -0.00004 -0.00004 -0.00003 0.00014 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00260 -0.00147 -0.00409 -0.02228 0.00073 144 3PX 0.00171 -0.00118 -0.00228 -0.00571 0.00093 145 3PY 0.00050 0.00010 -0.00154 -0.00330 0.00007 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00016 -0.00001 0.00088 -0.00909 -0.00001 148 4YY 0.00015 0.00003 0.00082 -0.00910 0.00000 149 4ZZ 0.00009 0.00000 0.00086 -0.00936 -0.00003 150 4XY -0.00001 -0.00002 -0.00002 -0.00013 0.00002 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00006 -0.00006 -0.00004 -0.00050 0.00004 154 2S 0.00045 -0.00024 -0.00072 0.00047 0.00027 155 13 H 1S -0.00003 0.00000 0.00005 0.00012 -0.00002 156 2S -0.00068 0.00011 0.00050 0.00085 -0.00014 157 14 C 1S -0.00030 0.00000 -0.00224 -0.00018 0.00000 158 2S -0.00017 -0.00002 -0.00030 -0.00009 -0.00002 159 2PX -0.00001 0.00000 0.00027 0.00003 -0.00001 160 2PY -0.00002 -0.00001 -0.00019 -0.00002 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00208 -0.00016 0.00344 -0.00029 0.00042 163 3PX -0.00098 0.00007 -0.00057 -0.00051 -0.00016 164 3PY 0.00042 0.00010 0.00139 -0.00038 0.00010 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00001 -0.00001 -0.00047 -0.00005 0.00001 167 4YY 0.00002 0.00000 -0.00025 -0.00007 0.00000 168 4ZZ -0.00004 -0.00001 -0.00012 -0.00004 -0.00001 169 4XY 0.00001 -0.00001 0.00019 0.00001 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00005 -0.00001 0.00000 173 2S 0.00000 0.00000 0.00018 -0.00006 -0.00001 174 2PX 0.00000 0.00000 -0.00005 -0.00001 0.00001 175 2PY 0.00002 0.00000 -0.00001 0.00001 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S -0.00002 -0.00001 -0.00137 0.00051 0.00004 178 3PX 0.00009 -0.00001 0.00043 -0.00008 0.00001 179 3PY -0.00014 -0.00001 -0.00007 -0.00010 0.00001 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.00001 0.00000 0.00016 -0.00004 -0.00002 182 4YY 0.00002 0.00000 0.00021 -0.00003 -0.00001 183 4ZZ 0.00000 -0.00001 0.00007 -0.00003 -0.00002 184 4XY 0.00001 0.00000 0.00003 0.00002 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00004 0.00001 -0.00003 -0.00006 -0.00001 188 2S 0.00007 0.00007 0.00010 -0.00009 0.00001 189 17 H 1S -0.00047 0.00002 0.00007 0.00009 -0.00006 190 2S 0.00065 0.00027 0.00051 0.00076 -0.00027 191 18 H 1S 0.00004 -0.00002 0.00002 -0.00002 0.00005 192 2S 0.00023 0.00092 0.00022 -0.00003 0.00028 193 19 H 1S 0.00000 -0.00047 -0.00002 0.00001 -0.00002 194 2S -0.00003 0.00093 -0.00016 0.00013 -0.00014 195 20 H 1S 0.00001 -0.00001 0.00000 0.00000 -0.00014 196 2S 0.00017 0.00095 0.00010 0.00001 0.00108 11 12 13 14 15 O O O O O Eigenvalues -- -10.20207 -10.20198 -1.03775 -0.88474 -0.83467 1 1 C 1S -0.25831 0.87086 -0.00008 -0.05301 0.08967 2 2S -0.01287 0.04411 0.00018 0.10110 -0.17256 3 2PX 0.00000 0.00003 -0.00008 0.00436 0.00674 4 2PY 0.00011 -0.00034 -0.00001 -0.03839 0.04902 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00110 -0.02365 -0.00147 0.06625 -0.11632 7 3PX 0.00026 -0.00024 -0.00051 0.00174 0.00118 8 3PY 0.00090 0.00784 0.00001 -0.00359 0.00688 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00241 -0.00779 -0.00001 0.00189 -0.00281 11 4YY 0.00247 -0.00801 -0.00001 0.00191 -0.00239 12 4ZZ 0.00251 -0.00821 -0.00001 -0.00607 0.00982 13 4XY 0.00006 -0.00003 0.00004 -0.00042 -0.00087 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.10152 -0.11879 -0.00003 -0.05326 0.09062 17 2S -0.00559 -0.00677 0.00030 0.10181 -0.17454 18 2PX 0.00000 -0.00031 0.00006 0.02963 -0.04412 19 2PY 0.00036 0.00002 0.00010 -0.02467 0.02195 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00789 0.01504 -0.00352 0.06419 -0.11929 22 3PX 0.00181 0.00638 -0.00045 0.00064 -0.00728 23 3PY -0.00332 -0.00287 0.00186 -0.00289 0.00317 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00083 0.00068 0.00003 0.00155 -0.00313 26 4YY 0.00063 0.00069 -0.00010 0.00224 -0.00212 27 4ZZ 0.00083 0.00086 0.00003 -0.00608 0.00993 28 4XY -0.00002 -0.00017 0.00001 -0.00018 -0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.94395 0.27695 -0.00017 -0.06614 0.06823 32 2S 0.04746 0.01425 0.00005 0.12543 -0.13215 33 2PX 0.00024 0.00007 0.00019 0.04408 -0.02284 34 2PY 0.00014 0.00005 -0.00038 0.00480 -0.04790 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01841 -0.01334 0.00622 0.08623 -0.07392 37 3PX -0.00404 -0.00512 0.00242 0.00984 0.00771 38 3PY -0.00218 -0.00255 0.00264 -0.00621 -0.00289 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00884 -0.00255 0.00003 0.00324 0.00032 41 4YY -0.00866 -0.00243 0.00012 0.00199 -0.00347 42 4ZZ -0.00904 -0.00255 -0.00006 -0.00768 0.00729 43 4XY -0.00006 0.00000 -0.00003 -0.00164 -0.00223 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.02080 -0.00606 -0.00083 -0.10328 0.01239 47 2S -0.00158 -0.00068 0.00118 0.19974 -0.02430 48 2PX 0.00027 0.00010 0.00039 0.02370 0.03583 49 2PY -0.00023 -0.00015 -0.00032 0.01013 -0.06928 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00832 0.00684 0.00545 0.10392 -0.01372 52 3PX -0.00117 -0.00176 0.00666 0.01414 0.01327 53 3PY 0.00402 0.00608 -0.00368 0.00295 -0.02827 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00021 -0.00009 -0.00007 0.00305 -0.00183 56 4YY -0.00008 -0.00007 0.00017 0.00290 0.00146 57 4ZZ 0.00001 -0.00008 -0.00016 -0.01155 0.00132 58 4XY 0.00010 0.00001 0.00006 0.00015 0.00115 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00308 0.01020 -0.00153 -0.10377 0.00972 62 2S -0.00011 0.00087 0.00276 0.20068 -0.01867 63 2PX 0.00000 -0.00002 0.00107 -0.01986 0.04193 64 2PY -0.00006 0.00018 -0.00107 -0.01568 -0.06759 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00213 -0.00829 -0.00195 0.10244 -0.01082 67 3PX 0.00204 0.00389 0.00343 -0.01506 0.01417 68 3PY 0.00021 -0.00527 -0.00086 -0.00224 -0.02289 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00004 0.00005 0.00011 0.00302 0.00128 71 4YY 0.00000 0.00015 -0.00005 0.00279 -0.00177 72 4ZZ 0.00004 0.00003 -0.00026 -0.01151 0.00110 73 4XY 0.00001 0.00001 -0.00025 0.00008 -0.00162 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.13124 -0.36999 -0.00035 -0.06581 0.06627 77 2S 0.00656 -0.01937 0.00032 0.12519 -0.12829 78 2PX -0.00010 0.00039 0.00018 -0.02802 0.05291 79 2PY 0.00005 -0.00008 -0.00049 -0.03413 -0.00807 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00132 0.01888 0.00276 0.07999 -0.07437 82 3PX -0.00061 -0.00691 -0.00226 0.00185 -0.00081 83 3PY -0.00032 -0.00274 -0.00030 -0.00921 -0.00658 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00115 0.00315 -0.00001 0.00107 -0.00412 86 4YY -0.00115 0.00317 0.00009 0.00415 0.00110 87 4ZZ -0.00128 0.00331 -0.00012 -0.00761 0.00712 88 4XY -0.00005 0.00013 0.00002 -0.00004 0.00105 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00025 0.00029 0.02448 -0.02544 92 2S 0.00053 0.00077 0.00037 0.00134 0.00083 93 8 C 1S 0.00022 -0.00067 -0.00775 -0.07204 -0.06047 94 2S -0.00006 0.00000 0.01413 0.13679 0.11773 95 2PX 0.00001 0.00006 0.00355 -0.04620 -0.01211 96 2PY 0.00000 -0.00004 -0.00845 -0.00979 -0.05784 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00009 -0.00259 -0.00022 0.09786 0.06364 99 3PX -0.00012 0.00090 -0.00219 -0.01102 0.00951 100 3PY -0.00065 0.00066 -0.00082 0.00507 -0.00342 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00002 -0.00005 0.00035 0.00329 -0.00128 103 4YY -0.00002 -0.00004 0.00091 0.00236 0.00406 104 4ZZ -0.00003 0.00000 -0.00100 -0.00834 -0.00638 105 4XY 0.00000 0.00000 -0.00043 -0.00165 0.00269 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00012 0.00023 -0.02096 -0.06359 -0.10011 109 2S 0.00000 -0.00003 0.03801 0.12232 0.19441 110 2PX 0.00003 -0.00001 0.02586 -0.03093 -0.03495 111 2PY -0.00001 0.00001 -0.00692 0.02324 0.00813 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.00067 0.00113 0.01881 0.07242 0.12471 114 3PX -0.00016 -0.00008 0.03131 -0.00814 -0.01445 115 3PY -0.00020 0.00062 0.00577 0.00215 0.00718 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 -0.00001 0.00641 0.00075 0.00150 118 4YY 0.00001 0.00003 0.00002 0.00233 0.00168 119 4ZZ 0.00000 -0.00001 -0.00251 -0.00690 -0.01029 120 4XY 0.00001 0.00001 -0.00369 0.00054 0.00145 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.00027 -0.00013 -0.00403 -0.06100 -0.09090 124 2S -0.00008 0.00002 0.00712 0.11660 0.17512 125 2PX 0.00000 0.00003 0.00629 -0.00160 0.01762 126 2PY -0.00001 0.00000 0.00099 0.04193 0.04394 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00047 -0.00063 0.03677 0.07106 0.11579 129 3PX -0.00019 0.00017 -0.01270 -0.00059 0.00721 130 3PY 0.00037 -0.00045 0.02314 0.00062 0.00193 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.00002 -0.00002 0.00098 0.00229 0.00338 133 4YY 0.00001 0.00001 0.00014 0.00208 0.00210 134 4ZZ -0.00002 0.00001 -0.00043 -0.00695 -0.00992 135 4XY -0.00001 0.00001 -0.00018 -0.00028 0.00149 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00392 0.00101 -0.00083 -0.07027 -0.05470 139 2S 0.00014 -0.00001 0.00344 0.13349 0.10632 140 2PX 0.00004 0.00001 0.00074 0.03227 0.05232 141 2PY 0.00004 0.00008 0.00020 0.03304 -0.01906 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00044 0.00271 -0.02817 0.08863 0.05956 144 3PX -0.00034 0.00067 -0.01636 0.00039 0.00093 145 3PY 0.00034 0.00085 0.00314 0.00893 -0.01235 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00001 0.00003 -0.00041 0.00143 0.00445 148 4YY 0.00006 0.00005 -0.00005 0.00400 -0.00224 149 4ZZ -0.00005 -0.00001 0.00015 -0.00812 -0.00575 150 4XY 0.00000 0.00000 0.00033 -0.00017 -0.00147 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.00004 0.00000 0.00023 0.02608 0.02047 154 2S -0.00012 0.00017 -0.00270 0.00172 -0.00176 155 13 H 1S 0.00001 -0.00002 0.00288 0.02153 0.04010 156 2S 0.00013 -0.00008 0.00658 -0.00004 0.00451 157 14 C 1S 0.00000 0.00000 -0.11853 -0.00803 -0.02219 158 2S -0.00002 0.00001 0.23035 0.01543 0.04383 159 2PX 0.00000 0.00000 0.16387 -0.03717 -0.07054 160 2PY 0.00000 0.00000 0.07633 0.00532 0.01004 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00022 -0.00001 0.06378 0.01446 0.03816 163 3PX -0.00008 -0.00005 -0.02467 -0.00447 -0.01507 164 3PY 0.00012 -0.00012 -0.03336 0.00509 0.00315 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.01580 0.00040 0.00071 167 4YY 0.00000 -0.00001 -0.01056 0.00127 0.00205 168 4ZZ -0.00001 0.00000 -0.01961 -0.00064 -0.00179 169 4XY -0.00001 0.00001 0.01820 -0.00362 -0.00603 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 -0.19473 0.01453 0.02306 173 2S 0.00001 -0.00001 0.42360 -0.03227 -0.05223 174 2PX 0.00000 0.00000 -0.14987 0.00484 0.00334 175 2PY 0.00000 0.00000 -0.06219 0.00657 0.01009 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S -0.00005 0.00008 0.40421 -0.03346 -0.05097 178 3PX 0.00002 -0.00001 -0.05485 0.00176 -0.00040 179 3PY -0.00002 0.00000 -0.01845 0.00162 0.00194 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 -0.00001 0.00731 0.00025 0.00085 182 4YY 0.00001 -0.00001 -0.00820 0.00032 0.00011 183 4ZZ 0.00000 0.00000 -0.00664 0.00022 0.00005 184 4XY 0.00000 0.00000 0.00851 -0.00060 -0.00074 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.02769 0.00464 0.01308 188 2S 0.00003 -0.00005 -0.01667 0.00267 0.00288 189 17 H 1S 0.00003 -0.00003 0.00488 0.02619 0.02328 190 2S 0.00015 -0.00018 0.00486 0.00096 -0.00313 191 18 H 1S -0.00043 -0.00023 0.00024 0.02466 -0.02662 192 2S 0.00084 -0.00067 0.00063 0.00218 0.00090 193 19 H 1S 0.00008 0.00015 0.00004 0.01825 -0.03831 194 2S 0.00047 0.00116 -0.00022 0.00030 -0.00569 195 20 H 1S 0.00007 -0.00048 0.00007 0.01808 -0.03765 196 2S -0.00063 0.00005 0.00016 0.00056 -0.00530 16 17 18 19 20 O O O O O Eigenvalues -- -0.78497 -0.76013 -0.73219 -0.66269 -0.62825 1 1 C 1S 0.04522 0.08187 0.07632 0.02744 0.08846 2 2S -0.08881 -0.16093 -0.15172 -0.05570 -0.18220 3 2PX -0.05397 0.05297 -0.08003 0.11284 -0.00642 4 2PY 0.01486 0.01518 0.00740 -0.02452 -0.05757 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.06603 -0.11618 -0.11705 -0.05529 -0.13518 7 3PX -0.01163 0.01076 -0.01094 0.02103 0.00631 8 3PY -0.00204 -0.00354 -0.00864 -0.00893 -0.04729 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00088 -0.00215 -0.00008 -0.00136 0.00424 11 4YY -0.00047 -0.00080 -0.00074 0.00039 -0.00188 12 4ZZ 0.00450 0.00820 0.00714 0.00235 0.00714 13 4XY 0.00539 -0.00511 0.00676 -0.00726 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.02867 0.10014 -0.04660 0.07849 -0.03207 17 2S 0.05653 -0.19727 0.09284 -0.16060 0.06609 18 2PX -0.02466 -0.02980 -0.04899 0.00764 -0.07992 19 2PY -0.05453 -0.01170 -0.08702 -0.05989 -0.11428 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.04294 -0.14498 0.07447 -0.12105 0.03436 22 3PX -0.00884 0.00099 -0.01247 0.02116 -0.02833 23 3PY -0.00944 -0.00701 -0.01042 -0.03041 -0.01155 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00440 -0.00342 -0.00643 -0.00258 -0.00566 26 4YY 0.00506 0.00017 0.00655 0.00300 0.00340 27 4ZZ -0.00281 0.00996 -0.00429 0.00657 -0.00264 28 4XY -0.00225 -0.00175 -0.00402 -0.00057 -0.00534 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.08567 0.02269 -0.09570 -0.03211 -0.04517 32 2S 0.16749 -0.04465 0.19025 0.06596 0.09207 33 2PX 0.02613 0.03676 0.00368 0.05704 -0.05444 34 2PY -0.02115 -0.08742 0.02978 -0.08770 0.10650 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.12151 -0.02946 0.13537 0.02729 0.08144 37 3PX 0.00059 0.00825 -0.01715 -0.00558 -0.02000 38 3PY -0.01490 -0.01511 -0.00246 -0.02785 0.03790 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00223 0.00581 0.00072 0.00604 -0.00250 41 4YY 0.00188 -0.00573 0.00085 -0.00685 0.00013 42 4ZZ -0.00867 0.00218 -0.00898 -0.00286 -0.00370 43 4XY -0.00259 -0.00497 0.00094 -0.00216 0.00530 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.08370 -0.08058 -0.02040 -0.05048 0.06569 47 2S 0.16652 0.16136 0.04123 0.10451 -0.13779 48 2PX -0.07558 0.05213 -0.04488 -0.05302 0.02986 49 2PY -0.04972 -0.00132 0.08277 0.07561 0.11720 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.11410 0.11197 0.03122 0.08883 -0.11405 52 3PX -0.00040 0.01285 -0.01689 -0.02288 -0.01285 53 3PY -0.00072 -0.00586 0.03341 0.03340 0.02207 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00377 0.00202 0.00657 0.00020 0.00661 56 4YY 0.00462 -0.00166 -0.00685 -0.00317 -0.00032 57 4ZZ -0.00810 -0.00759 -0.00181 -0.00401 0.00494 58 4XY -0.00655 0.00581 -0.00428 0.00051 -0.00090 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.07157 -0.09907 -0.00944 -0.00138 -0.05899 62 2S -0.14246 0.19761 0.01948 0.00253 0.12283 63 2PX -0.08237 -0.01448 0.02673 -0.11407 0.04402 64 2PY -0.04589 -0.02101 -0.07777 0.09826 0.09773 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.09562 0.14087 0.01124 0.01027 0.10264 67 3PX 0.00173 -0.00362 0.01217 -0.02548 -0.01192 68 3PY -0.00504 -0.01026 -0.02691 0.03559 0.01979 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00371 0.00201 0.00667 -0.00195 -0.00522 71 4YY -0.00425 -0.00176 -0.00689 0.00294 -0.00062 72 4ZZ 0.00682 -0.00934 -0.00076 -0.00012 -0.00458 73 4XY 0.00729 0.00360 -0.00321 0.00653 -0.00114 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.09022 -0.01228 0.09015 -0.05994 -0.02842 77 2S -0.17676 0.02422 -0.17896 0.12185 0.05803 78 2PX 0.00642 0.04791 0.04200 -0.00850 0.07780 79 2PY 0.02288 -0.08089 -0.04403 -0.01415 -0.13051 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.12551 0.02030 -0.13212 0.09064 0.03635 82 3PX -0.01162 0.01305 -0.00425 0.00581 0.04028 83 3PY 0.00567 -0.01517 -0.01629 0.01173 -0.03120 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00095 -0.00572 -0.00360 -0.00116 -0.00515 86 4YY -0.00322 0.00705 0.00223 -0.00042 0.00494 87 4ZZ 0.00909 -0.00126 0.00852 -0.00523 -0.00264 88 4XY 0.00139 0.00376 0.00144 0.00474 0.00575 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.05138 0.00929 -0.05454 0.03860 0.02486 92 2S -0.00790 0.00069 -0.00758 0.00613 0.00221 93 8 C 1S 0.08999 -0.01784 -0.07969 0.08803 0.02879 94 2S -0.17634 0.03583 0.15844 -0.17759 -0.05842 95 2PX 0.02033 -0.05572 0.00555 0.02967 -0.05872 96 2PY -0.00737 0.08743 -0.03773 -0.02112 0.10016 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.13184 0.01866 0.11939 -0.15014 -0.06067 99 3PX 0.00296 -0.00395 0.01389 -0.00853 -0.02499 100 3PY -0.01460 0.01957 -0.00132 -0.00970 0.04084 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.00158 0.00668 0.00029 -0.00282 0.00222 103 4YY -0.00258 -0.00610 0.00118 0.00464 -0.00085 104 4ZZ 0.00904 -0.00168 -0.00750 0.00790 0.00242 105 4XY 0.00223 -0.00437 0.00066 -0.00346 -0.00343 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.04534 0.09256 -0.04905 -0.04326 0.02915 109 2S -0.08962 -0.18438 0.09838 0.09065 -0.06105 110 2PX -0.03038 0.00200 0.06400 0.07935 -0.11463 111 2PY -0.05122 0.05663 0.06959 -0.15931 -0.09166 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.06587 -0.12444 0.07840 0.05599 -0.03462 114 3PX -0.01411 0.00135 0.01586 0.03008 -0.02042 115 3PY -0.01020 0.01392 0.00450 -0.02249 0.00378 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00509 -0.00227 -0.00681 0.00281 0.00500 118 4YY -0.00500 0.00241 0.00518 -0.00504 -0.00143 119 4ZZ 0.00425 0.00846 -0.00422 -0.00309 0.00213 120 4XY 0.00203 -0.00177 -0.00396 -0.00519 0.00646 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.04182 0.07030 0.08037 0.00977 -0.09826 124 2S 0.08241 -0.13888 -0.15961 -0.01921 0.20085 125 2PX -0.06769 -0.06125 0.08482 0.10093 0.00591 126 2PY 0.01563 0.00059 -0.01091 -0.04426 -0.05867 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.05913 -0.09453 -0.12585 -0.01023 0.16881 129 3PX -0.01548 -0.01596 0.01019 0.03793 0.01883 130 3PY -0.00334 0.01290 0.00835 -0.01691 -0.04452 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00039 -0.00285 0.00036 0.00342 -0.00507 133 4YY 0.00053 0.00002 -0.00105 -0.00181 0.00260 134 4ZZ -0.00409 0.00693 0.00754 0.00100 -0.00821 135 4XY -0.00653 -0.00466 0.00677 0.00305 0.00131 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.09933 -0.01838 0.08927 0.04255 0.04126 139 2S 0.19419 0.03670 -0.17727 -0.08640 -0.08419 140 2PX 0.00555 -0.03017 -0.05043 -0.03997 0.08876 141 2PY 0.02961 0.07017 0.05248 0.04659 -0.14183 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.14160 0.01485 -0.12794 -0.04725 -0.06045 144 3PX -0.01174 -0.01471 0.00312 0.00336 0.04497 145 3PY 0.00888 0.01017 0.01983 0.01253 -0.03675 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00059 -0.00470 -0.00401 -0.00260 0.00579 148 4YY 0.00390 0.00549 0.00302 0.00466 -0.00545 149 4ZZ -0.01006 -0.00182 0.00840 0.00376 0.00368 150 4XY -0.00098 0.00415 0.00136 -0.00125 -0.00698 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.05642 0.00944 -0.05276 -0.02651 -0.03684 154 2S 0.00936 -0.00112 -0.00683 -0.00540 -0.00693 155 13 H 1S 0.02136 -0.04604 -0.05082 0.01108 0.10274 156 2S 0.00148 -0.00805 -0.00892 0.00507 0.03197 157 14 C 1S 0.01227 0.04375 -0.01992 -0.09295 0.02675 158 2S -0.02484 -0.08863 0.04110 0.19355 -0.05692 159 2PX 0.03844 0.09976 -0.05128 -0.14130 0.04890 160 2PY -0.01309 -0.00472 0.02083 -0.04179 -0.03591 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.01363 -0.06689 0.02611 0.16175 -0.05130 163 3PX 0.00499 0.02288 -0.00650 -0.05359 0.00443 164 3PY 0.00182 0.00108 0.00043 -0.02866 -0.01339 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00087 0.00014 -0.00202 -0.00490 0.00434 167 4YY -0.00168 -0.00226 0.00260 0.00324 -0.00359 168 4ZZ 0.00085 0.00359 -0.00140 -0.00723 0.00191 169 4XY 0.00368 0.00663 -0.00486 -0.00612 0.00509 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.01377 -0.02842 0.01804 0.04553 -0.02125 173 2S 0.03177 0.06521 -0.04145 -0.10642 0.04677 174 2PX 0.00124 0.00519 -0.00719 -0.03227 0.02697 175 2PY -0.00835 -0.00807 0.01115 -0.01422 -0.01332 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.03091 0.06577 -0.04504 -0.10921 0.07117 178 3PX 0.00254 0.00627 -0.00552 -0.02427 0.01211 179 3PY -0.00355 -0.00057 0.00503 -0.01129 -0.00701 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.00091 -0.00216 0.00196 0.00477 -0.00445 182 4YY 0.00024 0.00010 -0.00028 0.00023 -0.00024 183 4ZZ 0.00022 0.00032 -0.00032 -0.00130 -0.00008 184 4XY 0.00069 0.00009 -0.00074 0.00279 0.00053 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00489 -0.03134 0.00800 0.09102 -0.00767 188 2S 0.00129 -0.00820 -0.00073 0.02684 0.00017 189 17 H 1S -0.05113 0.00855 0.04809 -0.05861 -0.02466 190 2S -0.00686 0.00057 0.00327 -0.01279 -0.00444 191 18 H 1S 0.04984 -0.01148 0.05784 0.02029 0.03429 192 2S 0.00850 -0.00224 0.00697 0.00019 0.01221 193 19 H 1S 0.01524 -0.05855 0.02973 -0.07386 0.02817 194 2S 0.00125 -0.01114 0.00514 -0.01879 0.00680 195 20 H 1S -0.02366 -0.04767 -0.04918 -0.02957 -0.09399 196 2S -0.00262 -0.00938 -0.00916 -0.00945 -0.02824 21 22 23 24 25 O O O O O Eigenvalues -- -0.60784 -0.58084 -0.52676 -0.52187 -0.49158 1 1 C 1S -0.01866 0.02491 -0.01532 -0.05937 0.01157 2 2S 0.03897 -0.05095 0.03192 0.12173 -0.02326 3 2PX -0.13460 -0.09749 0.05471 -0.03947 -0.13467 4 2PY -0.00630 0.00297 0.17655 0.09095 0.12045 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01811 -0.03789 0.04709 0.16133 -0.04354 7 3PX -0.03845 -0.02131 0.01613 -0.00459 -0.04951 8 3PY 0.00478 -0.00388 0.06057 0.02025 0.05055 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00251 0.00416 0.00090 -0.00994 0.00288 11 4YY 0.00158 -0.00178 0.00162 0.00692 0.00069 12 4ZZ -0.00161 0.00214 -0.00074 -0.00479 0.00106 13 4XY 0.00557 0.00331 -0.00118 0.00221 0.00116 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.03780 -0.05605 0.01096 0.05002 -0.01521 17 2S 0.07836 0.11602 -0.02254 -0.10196 0.03066 18 2PX 0.05609 -0.05893 -0.13429 0.13741 -0.07915 19 2PY 0.09893 0.05948 0.04086 0.02764 0.20603 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.05078 0.11098 -0.01628 -0.13518 0.04824 22 3PX 0.00796 -0.02810 -0.04527 0.03558 -0.02273 23 3PY 0.03679 0.02448 0.01633 0.01626 0.06682 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00406 0.00142 -0.00029 -0.00095 0.00416 26 4YY -0.00584 -0.00305 0.00432 0.00345 -0.00173 27 4ZZ -0.00317 -0.00435 0.00127 0.00407 -0.00119 28 4XY -0.00144 -0.00289 0.00273 0.00777 -0.00384 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.07714 0.03613 -0.02598 -0.03165 0.02825 32 2S -0.15886 -0.07279 0.05356 0.06243 -0.05901 33 2PX 0.08161 -0.05662 -0.15115 0.07962 0.02391 34 2PY 0.06114 0.06246 -0.07562 -0.13163 -0.13839 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.13809 -0.08891 0.07885 0.14270 -0.07525 37 3PX 0.03721 -0.01855 -0.05045 0.05751 -0.00409 38 3PY 0.04222 0.02136 -0.02833 -0.03321 -0.03778 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00039 -0.00495 0.00287 0.00605 0.00346 41 4YY 0.00123 0.00653 -0.00043 -0.00726 0.00066 42 4ZZ 0.00610 0.00327 -0.00164 -0.00293 0.00204 43 4XY -0.00336 -0.00039 0.00051 0.00164 -0.00752 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.04610 0.02473 -0.00591 -0.00771 -0.03742 47 2S 0.09562 -0.05158 0.01356 0.01769 0.08210 48 2PX 0.19305 0.03856 0.01180 -0.10855 -0.06747 49 2PY 0.06468 -0.10059 -0.10911 0.12510 -0.02938 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.08977 -0.04594 0.00974 0.01017 0.09693 52 3PX 0.03238 -0.01933 0.00870 0.01020 -0.03674 53 3PY 0.00877 -0.01264 -0.05825 -0.05796 0.01176 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00019 -0.00257 0.00589 0.00672 -0.00189 56 4YY -0.00392 0.00634 -0.00683 -0.00795 -0.00368 57 4ZZ -0.00389 0.00213 -0.00013 -0.00020 -0.00175 58 4XY 0.00637 0.00573 -0.00321 -0.00300 0.00646 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.06390 -0.03760 -0.00466 -0.00836 -0.01986 62 2S 0.13245 0.08010 0.00991 0.01905 0.04333 63 2PX -0.14105 0.09513 0.11157 0.08163 0.01179 64 2PY -0.10859 0.03288 -0.12438 -0.07704 0.09007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.12511 0.08389 0.00694 0.00720 0.05839 67 3PX -0.02304 0.02560 0.01536 -0.04015 0.04213 68 3PY -0.03037 -0.02678 -0.02778 0.06834 -0.00640 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00074 -0.00218 -0.00171 0.01054 0.00028 71 4YY -0.00636 -0.00208 0.00106 -0.01196 -0.00269 72 4ZZ -0.00525 -0.00231 -0.00021 -0.00024 -0.00077 73 4XY 0.00477 0.00122 0.00236 -0.00629 0.00762 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.07556 0.00691 -0.00547 0.06149 0.00157 77 2S -0.15613 -0.01447 0.01184 -0.12473 -0.00591 78 2PX -0.07280 0.07612 0.11248 -0.06837 0.14438 79 2PY -0.07289 -0.08829 0.12393 0.01747 -0.10010 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.12967 0.00537 0.01460 -0.20798 0.04072 82 3PX -0.04801 0.02394 0.04930 0.00319 0.02465 83 3PY -0.02114 -0.03548 0.04527 0.02121 -0.03230 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00294 -0.00230 0.00155 -0.00041 -0.00290 86 4YY 0.00488 0.00415 0.00182 0.00292 0.00602 87 4ZZ 0.00587 0.00052 0.00007 0.00500 -0.00023 88 4XY -0.00069 0.00057 -0.00224 -0.00969 0.00396 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.10605 0.00642 0.08369 -0.08423 0.04320 92 2S -0.04147 0.00525 0.04505 -0.04958 0.03538 93 8 C 1S 0.05425 -0.00884 0.00672 -0.05704 0.02848 94 2S -0.11113 0.02155 -0.01269 0.11532 -0.05765 95 2PX -0.10928 0.00447 -0.16121 0.02560 0.04944 96 2PY 0.00161 0.14435 0.05911 0.15751 0.08140 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.11760 -0.03043 -0.02954 0.21725 -0.12262 99 3PX -0.03348 0.03345 -0.06979 -0.02724 0.03912 100 3PY -0.01575 0.06944 0.02953 0.05267 0.02881 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00357 0.00502 0.00110 0.00790 0.00148 103 4YY -0.00295 -0.00464 -0.00357 -0.00862 0.00256 104 4ZZ 0.00427 -0.00015 0.00047 -0.00441 0.00238 105 4XY -0.00383 -0.00656 -0.00055 0.00193 -0.00323 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00304 0.05089 0.01015 0.05530 -0.02330 109 2S -0.00555 -0.10696 -0.02150 -0.11467 0.05004 110 2PX -0.05266 0.15545 -0.15245 -0.01260 0.04855 111 2PY -0.08002 -0.07436 -0.05625 -0.03354 -0.15019 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.02622 -0.07554 -0.03929 -0.14960 0.06737 114 3PX -0.01937 0.01196 -0.02270 0.02120 0.04301 115 3PY -0.00658 0.03219 0.01706 -0.01902 -0.02073 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00277 0.00190 0.00013 -0.00190 0.00053 118 4YY -0.00276 0.00401 0.00125 0.00917 -0.00367 119 4ZZ 0.00014 0.00363 0.00040 0.00416 -0.00121 120 4XY -0.00292 -0.01033 -0.00278 0.00460 0.00507 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.00991 0.04209 -0.00342 -0.04449 -0.00911 124 2S 0.02046 -0.08509 0.00437 0.08946 0.01670 125 2PX 0.06672 -0.11894 0.11584 -0.01950 0.13862 126 2PY 0.01108 -0.04146 0.06741 -0.19353 -0.13510 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00006 -0.10564 0.03461 0.14022 0.05814 129 3PX 0.03414 -0.00632 0.05407 0.00218 0.05337 130 3PY -0.00618 -0.02804 0.03417 -0.04769 -0.04423 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.00259 0.00512 -0.00251 -0.00669 0.00085 133 4YY 0.00139 -0.00327 0.00102 0.00685 0.00299 134 4ZZ -0.00101 0.00378 -0.00100 -0.00364 -0.00087 135 4XY 0.00151 -0.00897 0.00239 -0.00013 0.00312 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.04677 -0.07069 0.02868 0.03732 0.01799 139 2S -0.09682 0.14487 -0.05885 -0.07478 -0.03737 140 2PX 0.07958 -0.07883 0.05381 -0.03318 -0.11936 141 2PY 0.05449 -0.02742 0.13347 -0.09136 0.08762 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.07594 0.17427 -0.08114 -0.14741 -0.02306 144 3PX 0.04886 -0.01479 0.02021 -0.03324 -0.04245 145 3PY 0.00523 -0.02330 0.03116 -0.05871 0.02694 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.00275 -0.00061 -0.00233 0.00014 -0.00328 148 4YY 0.00327 -0.00120 0.00174 0.00338 0.00719 149 4ZZ 0.00356 -0.00555 0.00193 0.00331 0.00149 150 4XY 0.00141 0.00590 -0.00114 -0.00698 0.00007 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.08210 0.09875 -0.08153 0.00129 0.01649 154 2S -0.03519 0.04488 -0.04583 -0.00091 0.01213 155 13 H 1S 0.00370 -0.01416 -0.02997 0.14599 0.07911 156 2S -0.00037 -0.00343 -0.01495 0.09540 0.04913 157 14 C 1S -0.01897 -0.10244 -0.00965 -0.00833 0.03806 158 2S 0.03938 0.21823 0.01856 0.01575 -0.08468 159 2PX -0.00723 -0.07073 0.04800 0.03608 -0.11684 160 2PY -0.05191 -0.11576 -0.15511 -0.11835 0.18308 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.04855 0.23340 0.02607 0.00862 -0.10649 163 3PX -0.01616 -0.05257 -0.00716 0.00247 -0.04172 164 3PY -0.01745 -0.04470 -0.06509 -0.03947 0.04066 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00063 -0.01203 0.00155 -0.00282 0.00663 167 4YY -0.00051 0.00649 -0.00002 0.00226 -0.00645 168 4ZZ -0.00162 -0.00761 -0.00095 -0.00084 0.00360 169 4XY 0.00105 -0.00186 0.00301 0.00342 -0.00091 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00400 0.05516 -0.00214 0.00312 -0.03535 173 2S -0.00903 -0.12606 0.00340 -0.00961 0.06974 174 2PX 0.00054 -0.06958 0.03376 0.01789 0.06129 175 2PY -0.02657 -0.06326 -0.08561 -0.05184 0.15663 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S -0.00781 -0.16435 0.02125 0.00007 0.16665 178 3PX -0.00004 -0.03885 0.01538 0.00583 0.01863 179 3PY -0.01520 -0.03236 -0.04679 -0.02638 0.07875 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.00057 0.00671 -0.00547 -0.00349 -0.00386 182 4YY 0.00117 0.00376 0.00366 0.00263 -0.01072 183 4ZZ 0.00018 -0.00120 0.00006 -0.00088 -0.00221 184 4XY 0.00231 0.00651 0.00572 0.00370 -0.01057 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.03687 0.14021 0.07815 0.06711 -0.12233 188 2S 0.01499 0.06020 0.04221 0.04987 -0.08470 189 17 H 1S -0.08662 0.03723 -0.06320 0.09956 0.01932 190 2S -0.03422 0.00039 -0.02969 0.05508 0.02541 191 18 H 1S -0.10868 -0.02022 0.10927 0.02755 -0.00394 192 2S -0.04256 -0.00324 0.06278 0.02083 0.00055 193 19 H 1S 0.03340 0.08555 0.05835 -0.10070 0.11261 194 2S 0.01103 0.03699 0.03786 -0.06106 0.07948 195 20 H 1S 0.01189 -0.02068 0.10457 0.10374 0.05287 196 2S 0.00328 -0.00783 0.06326 0.06032 0.03819 26 27 28 29 30 O O O O O Eigenvalues -- -0.46368 -0.45808 -0.43428 -0.42995 -0.42204 1 1 C 1S -0.01061 0.02925 0.00440 -0.02489 0.01229 2 2S 0.01837 -0.06226 -0.01101 0.05312 -0.02388 3 2PX 0.11914 0.02942 0.17763 0.05652 0.05157 4 2PY 0.17694 0.03350 -0.02289 -0.10092 -0.02601 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.01802 -0.09088 -0.00437 0.08049 -0.07003 7 3PX 0.02047 0.03049 0.06247 0.01285 -0.01854 8 3PY 0.04659 0.00876 -0.01917 -0.02822 0.01164 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00507 0.00723 0.00199 -0.00382 0.00351 11 4YY 0.00725 -0.00370 -0.00191 -0.00035 -0.00392 12 4ZZ -0.00134 0.00190 0.00009 -0.00153 0.00104 13 4XY -0.00445 0.00330 -0.00288 -0.00452 -0.01069 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02558 -0.02567 -0.01068 0.01250 0.01061 17 2S -0.05498 0.05337 0.01951 -0.02617 -0.02800 18 2PX -0.15557 -0.06210 -0.10697 0.02396 -0.18442 19 2PY -0.03920 -0.03927 -0.13262 -0.02728 0.21390 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.10036 0.07136 0.04732 -0.01875 -0.03631 22 3PX -0.04622 -0.00429 -0.02937 0.00421 -0.05104 23 3PY -0.00209 0.00970 -0.06003 -0.03582 0.05702 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00169 -0.00312 -0.00133 0.00336 0.01205 26 4YY 0.00571 0.00095 0.00106 -0.00267 -0.00507 27 4ZZ 0.00162 -0.00186 -0.00115 0.00095 -0.00031 28 4XY 0.00142 -0.00916 -0.00455 0.00745 -0.00830 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01727 0.01343 0.01445 -0.00196 0.02064 32 2S 0.03602 -0.02411 -0.02554 0.00478 -0.04620 33 2PX -0.14483 0.16874 -0.02534 -0.20118 -0.07443 34 2PY 0.01708 0.09479 0.16450 -0.00515 -0.18924 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.03916 -0.03177 -0.10051 -0.05576 -0.07779 37 3PX -0.05857 0.03622 -0.03628 -0.09752 -0.03508 38 3PY 0.04681 0.04332 0.04282 -0.01529 -0.03372 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00612 -0.00469 -0.00462 0.00104 0.01082 41 4YY -0.00611 0.00246 0.00287 0.00161 -0.00515 42 4ZZ -0.00109 0.00168 0.00169 -0.00007 0.00075 43 4XY 0.00422 -0.01127 -0.00215 0.00906 -0.00338 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00396 -0.06274 -0.00890 0.00673 -0.01644 47 2S -0.01221 0.13115 0.01711 -0.01507 0.03645 48 2PX 0.18265 0.01927 0.13775 0.08877 0.00716 49 2PY 0.10659 0.00526 -0.01591 -0.18419 0.07193 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.05541 0.23088 0.07118 -0.01759 0.05107 52 3PX 0.02546 0.03295 0.01209 -0.00164 -0.03779 53 3PY -0.00001 0.00830 0.01157 0.02090 0.02718 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00864 -0.00855 0.00027 -0.00231 -0.00037 56 4YY -0.00492 0.00075 -0.00070 0.00394 -0.00361 57 4ZZ -0.00006 -0.00431 -0.00073 0.00031 -0.00082 58 4XY 0.00423 -0.00954 0.00637 -0.00090 0.00698 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.04047 0.05526 -0.00229 -0.00215 0.00944 62 2S 0.08242 -0.11682 0.00194 0.00468 -0.02126 63 2PX -0.12962 -0.07914 -0.06250 0.01245 -0.19996 64 2PY -0.10473 -0.06075 -0.17118 0.04731 0.14512 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.20762 -0.17002 0.06198 0.00806 -0.01266 67 3PX 0.00201 0.01369 -0.00699 0.04169 -0.05939 68 3PY -0.01284 0.01022 0.00586 -0.03523 0.00518 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00006 0.01068 0.00294 -0.00094 -0.00148 71 4YY -0.00335 -0.00244 -0.00126 -0.00010 0.00527 72 4ZZ -0.00286 0.00368 -0.00043 -0.00014 0.00053 73 4XY 0.00263 0.01131 -0.00002 0.00080 0.00072 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01511 -0.01415 -0.00055 0.00605 -0.02521 77 2S -0.02851 0.02709 0.00585 -0.01035 0.05304 78 2PX -0.03721 0.15475 -0.08125 -0.19416 -0.11880 79 2PY 0.05561 0.16259 0.16904 -0.05863 -0.09485 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.07160 0.01857 -0.06863 0.00393 0.12597 82 3PX -0.02920 0.04165 -0.00889 -0.05834 -0.07179 83 3PY 0.06159 0.05156 0.09061 -0.04627 -0.03001 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00501 0.00782 0.00212 -0.00361 -0.00666 86 4YY 0.00545 -0.00600 -0.00437 0.00000 0.00112 87 4ZZ 0.00165 -0.00142 0.00070 0.00082 -0.00157 88 4XY -0.00078 0.00958 -0.00080 -0.00910 0.00237 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.02184 0.14681 0.00586 -0.12762 -0.06482 92 2S -0.01328 0.12532 -0.00212 -0.10076 -0.05321 93 8 C 1S 0.01715 -0.01881 -0.01462 0.00407 -0.01472 94 2S -0.03319 0.03627 0.02724 -0.01056 0.03052 95 2PX -0.02470 0.20773 -0.02546 0.14945 0.18325 96 2PY -0.04181 0.05266 -0.00790 0.20355 -0.18775 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.08168 0.04291 0.10770 -0.06409 0.05857 99 3PX 0.04392 0.06052 -0.02098 0.07947 0.06382 100 3PY -0.05411 0.01926 -0.09097 0.05506 -0.06837 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00319 0.00711 0.00356 0.01017 -0.00484 103 4YY -0.00344 -0.00567 -0.00430 -0.00507 0.00463 104 4ZZ 0.00146 -0.00180 -0.00134 -0.00011 -0.00081 105 4XY -0.00730 0.01029 -0.00048 0.00361 0.00990 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.01721 0.03823 -0.00093 0.02534 -0.00421 109 2S -0.03744 -0.08170 0.00556 -0.05368 0.00935 110 2PX 0.18908 0.04500 0.06581 0.05806 -0.03357 111 2PY 0.03525 0.00951 -0.02079 -0.17475 0.18901 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.05427 -0.11851 -0.06638 -0.08161 0.01670 114 3PX -0.01041 0.01519 -0.01677 -0.00242 0.00466 115 3PY 0.01637 0.02819 -0.08856 -0.01025 0.00310 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00462 0.00307 -0.00989 0.00862 -0.00822 118 4YY -0.00183 0.00249 0.00677 -0.00506 0.00627 119 4ZZ 0.00075 0.00220 0.00046 0.00140 0.00009 120 4XY -0.00515 0.00619 -0.00158 0.00159 0.00736 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.00460 -0.02800 0.02724 -0.01094 -0.00799 124 2S 0.01064 0.05835 -0.05877 0.02538 0.01502 125 2PX -0.18130 -0.07869 0.04784 -0.01620 -0.05069 126 2PY -0.09361 -0.03932 -0.16924 0.08462 -0.02800 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.03969 0.07389 -0.14459 0.00481 0.02435 129 3PX -0.06765 0.00523 0.02599 0.03846 -0.03978 130 3PY -0.04562 -0.01389 -0.07028 -0.00408 0.00821 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.00219 -0.00890 0.00033 -0.00087 -0.00496 133 4YY 0.00268 0.00644 0.00463 -0.00264 0.00504 134 4ZZ -0.00015 -0.00199 0.00132 -0.00052 -0.00075 135 4XY -0.00612 -0.00681 0.00218 -0.00923 0.00201 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00685 0.01642 -0.00519 -0.01291 0.01492 139 2S -0.01163 -0.03009 0.00511 0.02684 -0.03108 140 2PX 0.08273 0.19097 -0.17356 0.18676 0.02847 141 2PY -0.13248 0.09554 0.00565 0.15606 -0.03652 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.05315 -0.04487 0.05519 0.12102 -0.06475 144 3PX 0.04301 0.06309 -0.00593 0.09173 0.00109 145 3PY -0.06905 0.00429 -0.01778 0.07223 -0.00307 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.00123 -0.00940 -0.00058 -0.00705 -0.00040 148 4YY -0.00036 0.00684 0.00438 0.00173 0.00154 149 4ZZ 0.00096 0.00190 -0.00125 -0.00079 0.00099 150 4XY 0.00032 -0.00931 0.01042 -0.00478 -0.00295 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.01054 -0.15050 0.09874 -0.13258 -0.01980 154 2S 0.00054 -0.12773 0.09309 -0.10599 -0.00909 155 13 H 1S 0.05859 0.05676 0.07760 -0.04165 0.03325 156 2S 0.03959 0.03954 0.07769 -0.04960 0.03902 157 14 C 1S -0.02813 -0.00931 0.02811 -0.00197 0.01586 158 2S 0.06685 0.01967 -0.07423 -0.00101 -0.03717 159 2PX -0.00735 0.03569 -0.19071 -0.13157 0.06468 160 2PY 0.20567 -0.02003 -0.11472 0.03695 -0.18589 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.09518 0.03581 -0.02542 0.05022 -0.05657 163 3PX -0.02768 0.00101 -0.02128 -0.05611 0.06993 164 3PY 0.08570 0.00156 0.00126 0.02180 -0.04798 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00486 -0.00360 0.00010 -0.00066 -0.00245 167 4YY -0.00247 0.00225 0.00964 0.00131 0.00880 168 4ZZ -0.00279 -0.00130 0.00454 0.00105 0.00127 169 4XY -0.00006 0.00187 -0.00546 0.00045 -0.00313 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.03380 0.01493 -0.05813 -0.01809 -0.00589 173 2S -0.06995 -0.03225 0.12068 0.03310 0.01589 174 2PX -0.18619 -0.04733 0.31542 0.07775 0.10947 175 2PY 0.06099 -0.01744 0.11237 0.12434 -0.10258 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S -0.14779 -0.06201 0.24355 0.09499 0.00166 178 3PX -0.09383 -0.02267 0.16804 0.03615 0.06793 179 3PY 0.03449 -0.00723 0.05577 0.06760 -0.05458 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.01706 0.00290 -0.02137 -0.00482 -0.00902 182 4YY -0.00306 0.00200 -0.00237 -0.00536 0.00800 183 4ZZ -0.00009 -0.00018 0.00066 -0.00101 0.00166 184 4XY -0.00223 0.00146 -0.00804 -0.00733 0.00483 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.07834 0.02147 0.05495 -0.00991 0.08983 188 2S -0.06232 0.01976 0.07007 -0.01098 0.09364 189 17 H 1S -0.04045 0.14550 0.00134 0.13297 0.05869 190 2S -0.03840 0.11054 0.02819 0.10885 0.03521 191 18 H 1S 0.08859 -0.13552 -0.04886 0.11142 0.07523 192 2S 0.07107 -0.11664 -0.04027 0.08187 0.07523 193 19 H 1S 0.03668 0.04756 0.02509 -0.03687 0.16196 194 2S 0.03705 0.03208 0.02209 -0.02598 0.15332 195 20 H 1S 0.11583 -0.01269 -0.01791 -0.03388 -0.03123 196 2S 0.09398 -0.00124 -0.01065 -0.03892 -0.02837 31 32 33 34 35 O O O O O Eigenvalues -- -0.41557 -0.40981 -0.38467 -0.38138 -0.35520 1 1 C 1S 0.00267 0.00000 0.00000 0.00479 0.00094 2 2S -0.01093 0.00000 0.00000 -0.01579 -0.00435 3 2PX -0.09639 0.00000 0.00000 0.17457 -0.16728 4 2PY 0.21927 0.00000 0.00000 0.17106 0.13265 5 2PZ 0.00000 0.07828 -0.12716 0.00000 0.00000 6 3S -0.00861 0.00000 0.00000 -0.00630 -0.02496 7 3PX -0.03268 0.00000 0.00000 0.06712 -0.05918 8 3PY 0.05647 0.00000 0.00000 0.04830 0.05879 9 3PZ 0.00000 0.04158 -0.07290 0.00000 0.00000 10 4XX -0.00741 0.00000 0.00000 -0.00881 -0.00901 11 4YY 0.01282 0.00000 0.00000 0.01383 0.01364 12 4ZZ -0.00079 0.00000 0.00000 -0.00059 -0.00036 13 4XY 0.00429 0.00000 0.00000 -0.00649 0.00783 14 4XZ 0.00000 0.00078 -0.00025 0.00000 0.00000 15 4YZ 0.00000 -0.00412 0.00594 0.00000 0.00000 16 2 C 1S 0.01584 0.00000 0.00000 0.00780 -0.00478 17 2S -0.03048 0.00000 0.00000 -0.02037 0.01520 18 2PX 0.02648 0.00000 0.00000 -0.19173 0.14061 19 2PY -0.03950 0.00000 0.00000 -0.14280 -0.15750 20 2PZ 0.00000 0.07759 -0.13101 0.00000 0.00000 21 3S -0.08275 0.00000 0.00000 -0.01630 0.03409 22 3PX 0.00599 0.00000 0.00000 -0.05583 0.05377 23 3PY 0.02025 0.00000 0.00000 -0.05359 -0.05731 24 3PZ 0.00000 0.04247 -0.07309 0.00000 0.00000 25 4XX -0.00845 0.00000 0.00000 -0.00419 -0.01243 26 4YY 0.00787 0.00000 0.00000 0.00695 0.00534 27 4ZZ 0.00142 0.00000 0.00000 -0.00012 0.00052 28 4XY 0.00312 0.00000 0.00000 -0.00833 0.01702 29 4XZ 0.00000 0.00305 -0.00468 0.00000 0.00000 30 4YZ 0.00000 -0.00282 0.00375 0.00000 0.00000 31 3 C 1S -0.02576 0.00000 0.00000 0.00296 0.00378 32 2S 0.05307 0.00000 0.00000 -0.00007 -0.00580 33 2PX 0.06796 0.00000 0.00000 0.07668 -0.17907 34 2PY 0.01707 0.00000 0.00000 0.14955 0.18168 35 2PZ 0.00000 0.10175 -0.14588 0.00000 0.00000 36 3S 0.12318 0.00000 0.00000 -0.06184 -0.11309 37 3PX 0.03572 0.00000 0.00000 -0.00959 -0.12003 38 3PY 0.02957 0.00000 0.00000 0.05536 0.06618 39 3PZ 0.00000 0.05321 -0.08497 0.00000 0.00000 40 4XX 0.00145 0.00000 0.00000 -0.00616 -0.00480 41 4YY -0.00527 0.00000 0.00000 0.00114 0.00531 42 4ZZ -0.00179 0.00000 0.00000 0.00099 0.00047 43 4XY 0.00094 0.00000 0.00000 -0.00958 0.01181 44 4XZ 0.00000 0.00521 -0.00625 0.00000 0.00000 45 4YZ 0.00000 0.00004 -0.00176 0.00000 0.00000 46 4 C 1S 0.01525 0.00000 0.00000 0.00126 0.00191 47 2S -0.03601 0.00000 0.00000 -0.00302 -0.00431 48 2PX -0.00856 0.00000 0.00000 -0.00388 0.17930 49 2PY 0.16336 0.00000 0.00000 0.04364 -0.17990 50 2PZ 0.00000 0.16927 -0.17973 0.00000 0.00000 51 3S -0.01051 0.00000 0.00000 -0.00085 -0.00238 52 3PX 0.03897 0.00000 0.00000 -0.04005 -0.01512 53 3PY 0.04555 0.00000 0.00000 0.06000 0.07694 54 3PZ 0.00000 0.09456 -0.09715 0.00000 0.00000 55 4XX 0.00233 0.00000 0.00000 -0.00573 -0.00861 56 4YY 0.00273 0.00000 0.00000 0.00640 0.00924 57 4ZZ 0.00052 0.00000 0.00000 0.00008 0.00011 58 4XY -0.00418 0.00000 0.00000 0.00395 0.01001 59 4XZ 0.00000 0.00333 -0.00066 0.00000 0.00000 60 4YZ 0.00000 0.00035 -0.00312 0.00000 0.00000 61 5 C 1S -0.01363 0.00000 0.00000 -0.00578 -0.00446 62 2S 0.03116 0.00000 0.00000 0.01308 0.01133 63 2PX -0.05000 0.00000 0.00000 -0.05204 -0.14513 64 2PY 0.09356 0.00000 0.00000 0.09848 0.14926 65 2PZ 0.00000 0.18046 -0.15991 0.00000 0.00000 66 3S 0.03544 0.00000 0.00000 0.00502 -0.00034 67 3PX 0.02880 0.00000 0.00000 -0.04205 0.02784 68 3PY 0.05706 0.00000 0.00000 0.03698 -0.09482 69 3PZ 0.00000 0.09364 -0.09807 0.00000 0.00000 70 4XX 0.00028 0.00000 0.00000 0.00304 -0.00992 71 4YY -0.00434 0.00000 0.00000 -0.00444 0.00848 72 4ZZ -0.00060 0.00000 0.00000 -0.00022 -0.00001 73 4XY 0.00410 0.00000 0.00000 -0.00005 0.01249 74 4XZ 0.00000 -0.00090 0.00468 0.00000 0.00000 75 4YZ 0.00000 -0.00289 -0.00109 0.00000 0.00000 76 6 C 1S 0.01735 0.00000 0.00000 0.00981 0.00130 77 2S -0.03877 0.00000 0.00000 -0.01645 -0.00918 78 2PX 0.14372 0.00000 0.00000 -0.12110 0.14709 79 2PY -0.10196 0.00000 0.00000 -0.06575 -0.17629 80 2PZ 0.00000 0.10534 -0.13567 0.00000 0.00000 81 3S -0.06104 0.00000 0.00000 -0.04688 0.10942 82 3PX 0.02812 0.00000 0.00000 -0.02702 0.01055 83 3PY -0.01817 0.00000 0.00000 -0.01630 -0.12005 84 3PZ 0.00000 0.05708 -0.07483 0.00000 0.00000 85 4XX -0.00462 0.00000 0.00000 -0.01191 -0.00321 86 4YY 0.00849 0.00000 0.00000 0.00861 0.00698 87 4ZZ 0.00059 0.00000 0.00000 0.00116 -0.00073 88 4XY 0.00471 0.00000 0.00000 -0.00733 0.00891 89 4XZ 0.00000 -0.00284 0.00493 0.00000 0.00000 90 4YZ 0.00000 -0.00479 0.00345 0.00000 0.00000 91 7 H 1S 0.03077 0.00000 0.00000 -0.10765 0.03512 92 2S 0.03765 0.00000 0.00000 -0.09901 0.05626 93 8 C 1S 0.01838 0.00000 0.00000 0.00220 0.01229 94 2S -0.03913 0.00000 0.00000 -0.00874 -0.02366 95 2PX 0.05787 0.00000 0.00000 0.14102 0.14574 96 2PY -0.01175 0.00000 0.00000 0.12150 -0.16838 97 2PZ 0.00000 0.16487 -0.03703 0.00000 0.00000 98 3S -0.06514 0.00000 0.00000 -0.00536 -0.13667 99 3PX 0.02782 0.00000 0.00000 0.02126 0.10204 100 3PY -0.02035 0.00000 0.00000 0.07931 -0.04959 101 3PZ 0.00000 0.09408 -0.01004 0.00000 0.00000 102 4XX -0.00097 0.00000 0.00000 0.00615 -0.00498 103 4YY 0.00400 0.00000 0.00000 -0.00075 0.00610 104 4ZZ 0.00113 0.00000 0.00000 -0.00027 0.00090 105 4XY -0.00064 0.00000 0.00000 0.01105 0.00497 106 4XZ 0.00000 -0.00566 0.00568 0.00000 0.00000 107 4YZ 0.00000 -0.00454 -0.00535 0.00000 0.00000 108 9 C 1S -0.01387 0.00000 0.00000 -0.01287 -0.01162 109 2S 0.02826 0.00000 0.00000 0.02741 0.02356 110 2PX 0.05282 0.00000 0.00000 -0.18198 -0.00772 111 2PY -0.01366 0.00000 0.00000 -0.13092 0.12322 112 2PZ 0.00000 0.20529 0.06973 0.00000 0.00000 113 3S 0.05712 0.00000 0.00000 0.05917 0.07465 114 3PX -0.02146 0.00000 0.00000 -0.00254 0.01081 115 3PY -0.01995 0.00000 0.00000 -0.01226 0.04008 116 3PZ 0.00000 0.10639 0.03051 0.00000 0.00000 117 4XX 0.00299 0.00000 0.00000 0.00417 -0.00851 118 4YY -0.00487 0.00000 0.00000 -0.00566 0.00509 119 4ZZ -0.00087 0.00000 0.00000 -0.00065 -0.00065 120 4XY -0.00539 0.00000 0.00000 0.01090 0.00851 121 4XZ 0.00000 0.00066 0.00782 0.00000 0.00000 122 4YZ 0.00000 0.00089 -0.00483 0.00000 0.00000 123 10 C 1S 0.00670 0.00000 0.00000 -0.00622 0.01038 124 2S -0.00791 0.00000 0.00000 0.01560 -0.02529 125 2PX -0.15123 0.00000 0.00000 0.20824 0.08194 126 2PY 0.22141 0.00000 0.00000 0.11969 -0.14234 127 2PZ 0.00000 0.14321 -0.01383 0.00000 0.00000 128 3S -0.06099 0.00000 0.00000 0.04667 -0.05850 129 3PX -0.05572 0.00000 0.00000 0.09410 0.03642 130 3PY 0.04897 0.00000 0.00000 0.04354 -0.05771 131 3PZ 0.00000 0.07998 -0.00520 0.00000 0.00000 132 4XX 0.00874 0.00000 0.00000 0.00752 -0.00739 133 4YY -0.01468 0.00000 0.00000 -0.01030 0.01317 134 4ZZ 0.00136 0.00000 0.00000 0.00008 0.00010 135 4XY -0.00458 0.00000 0.00000 0.00726 0.00238 136 4XZ 0.00000 0.00226 0.00477 0.00000 0.00000 137 4YZ 0.00000 0.00642 -0.00176 0.00000 0.00000 138 11 C 1S -0.01924 0.00000 0.00000 -0.00942 -0.00718 139 2S 0.04188 0.00000 0.00000 0.01570 0.01076 140 2PX 0.13935 0.00000 0.00000 -0.14228 -0.07799 141 2PY -0.17886 0.00000 0.00000 -0.00578 0.17623 142 2PZ 0.00000 0.13230 -0.08654 0.00000 0.00000 143 3S 0.04872 0.00000 0.00000 0.07029 0.12910 144 3PX 0.03489 0.00000 0.00000 -0.02892 0.01659 145 3PY -0.06317 0.00000 0.00000 0.01302 0.10795 146 3PZ 0.00000 0.06913 -0.05162 0.00000 0.00000 147 4XX 0.00689 0.00000 0.00000 0.00911 -0.00676 148 4YY -0.01049 0.00000 0.00000 -0.00556 0.00731 149 4ZZ -0.00091 0.00000 0.00000 -0.00103 -0.00095 150 4XY -0.00284 0.00000 0.00000 0.00879 0.00733 151 4XZ 0.00000 0.00521 -0.00073 0.00000 0.00000 152 4YZ 0.00000 0.00356 -0.00567 0.00000 0.00000 153 12 H 1S -0.00219 0.00000 0.00000 0.10144 0.00121 154 2S -0.01266 0.00000 0.00000 0.09758 0.01968 155 13 H 1S -0.15159 0.00000 0.00000 -0.08397 0.09761 156 2S -0.13821 0.00000 0.00000 -0.08768 0.10754 157 14 C 1S 0.00457 0.00000 0.00000 0.00762 0.01660 158 2S -0.01811 0.00000 0.00000 -0.01172 -0.03563 159 2PX -0.18658 0.00000 0.00000 0.12759 0.08391 160 2PY -0.09689 0.00000 0.00000 0.01236 -0.05100 161 2PZ 0.00000 0.22516 0.26986 0.00000 0.00000 162 3S 0.04418 0.00000 0.00000 -0.07124 -0.07717 163 3PX -0.01585 0.00000 0.00000 0.02798 0.04638 164 3PY -0.00215 0.00000 0.00000 -0.03622 -0.02567 165 3PZ 0.00000 0.12323 0.15882 0.00000 0.00000 166 4XX -0.00285 0.00000 0.00000 0.00820 0.00177 167 4YY 0.01006 0.00000 0.00000 -0.01017 0.00085 168 4ZZ 0.00331 0.00000 0.00000 -0.00144 0.00027 169 4XY -0.00635 0.00000 0.00000 0.00460 -0.00223 170 4XZ 0.00000 0.00579 0.01474 0.00000 0.00000 171 4YZ 0.00000 0.00853 0.00889 0.00000 0.00000 172 15 O 1S -0.03874 0.00000 0.00000 0.01607 0.00366 173 2S 0.08073 0.00000 0.00000 -0.03316 -0.00591 174 2PX 0.25554 0.00000 0.00000 -0.12200 0.00799 175 2PY 0.10014 0.00000 0.00000 -0.09734 -0.09619 176 2PZ 0.00000 0.23984 0.35028 0.00000 0.00000 177 3S 0.15761 0.00000 0.00000 -0.06262 -0.02430 178 3PX 0.14168 0.00000 0.00000 -0.07141 0.00833 179 3PY 0.05478 0.00000 0.00000 -0.05347 -0.05732 180 3PZ 0.00000 0.14293 0.21537 0.00000 0.00000 181 4XX -0.01565 0.00000 0.00000 0.00518 -0.00190 182 4YY -0.00110 0.00000 0.00000 0.00186 0.00447 183 4ZZ 0.00141 0.00000 0.00000 -0.00076 0.00034 184 4XY -0.00698 0.00000 0.00000 0.00502 0.00421 185 4XZ 0.00000 -0.01589 -0.02144 0.00000 0.00000 186 4YZ 0.00000 -0.00596 -0.00865 0.00000 0.00000 187 16 H 1S 0.06223 0.00000 0.00000 -0.03621 0.01089 188 2S 0.05724 0.00000 0.00000 -0.05078 0.02390 189 17 H 1S 0.00907 0.00000 0.00000 0.11821 0.01980 190 2S 0.02582 0.00000 0.00000 0.09849 0.00395 191 18 H 1S -0.01402 0.00000 0.00000 -0.10013 0.05049 192 2S -0.01436 0.00000 0.00000 -0.09908 0.04119 193 19 H 1S -0.04821 0.00000 0.00000 0.05214 -0.15152 194 2S -0.04295 0.00000 0.00000 0.05702 -0.16001 195 20 H 1S 0.13977 0.00000 0.00000 0.11884 0.09979 196 2S 0.13304 0.00000 0.00000 0.12082 0.10191 36 37 38 39 40 O O O O O Eigenvalues -- -0.34177 -0.33163 -0.29528 -0.25596 -0.25369 1 1 C 1S -0.00350 0.00000 0.00000 0.00000 0.00286 2 2S 0.01082 0.00000 0.00000 0.00000 -0.00712 3 2PX -0.12173 0.00000 0.00000 0.00000 -0.01033 4 2PY -0.10692 0.00000 0.00000 0.00000 0.01398 5 2PZ 0.00000 -0.22510 0.09017 -0.23546 0.00000 6 3S 0.01073 0.00000 0.00000 0.00000 -0.03385 7 3PX -0.04388 0.00000 0.00000 0.00000 -0.01985 8 3PY -0.03165 0.00000 0.00000 0.00000 0.00720 9 3PZ 0.00000 -0.13987 0.05201 -0.17156 0.00000 10 4XX 0.00814 0.00000 0.00000 0.00000 -0.00075 11 4YY -0.01207 0.00000 0.00000 0.00000 0.00150 12 4ZZ 0.00018 0.00000 0.00000 0.00000 -0.00009 13 4XY 0.00611 0.00000 0.00000 0.00000 -0.00022 14 4XZ 0.00000 0.00192 0.01046 0.00651 0.00000 15 4YZ 0.00000 0.00731 -0.00186 0.00338 0.00000 16 2 C 1S -0.00151 0.00000 0.00000 0.00000 -0.00013 17 2S 0.00514 0.00000 0.00000 0.00000 -0.00071 18 2PX 0.12899 0.00000 0.00000 0.00000 -0.00164 19 2PY 0.11330 0.00000 0.00000 0.00000 -0.00572 20 2PZ 0.00000 -0.21867 -0.12078 -0.22588 0.00000 21 3S -0.00875 0.00000 0.00000 0.00000 0.01198 22 3PX 0.03991 0.00000 0.00000 0.00000 0.00191 23 3PY 0.05158 0.00000 0.00000 0.00000 -0.01477 24 3PZ 0.00000 -0.13810 -0.07237 -0.16445 0.00000 25 4XX 0.00342 0.00000 0.00000 0.00000 -0.00088 26 4YY -0.00504 0.00000 0.00000 0.00000 0.00065 27 4ZZ 0.00006 0.00000 0.00000 0.00000 -0.00019 28 4XY 0.00823 0.00000 0.00000 0.00000 0.00013 29 4XZ 0.00000 -0.00736 0.00332 -0.00667 0.00000 30 4YZ 0.00000 0.00166 0.00967 -0.00456 0.00000 31 3 C 1S 0.01055 0.00000 0.00000 0.00000 0.00060 32 2S -0.02968 0.00000 0.00000 0.00000 -0.00078 33 2PX -0.14033 0.00000 0.00000 0.00000 0.00010 34 2PY -0.07774 0.00000 0.00000 0.00000 0.00762 35 2PZ 0.00000 -0.12840 -0.23258 0.00594 0.00000 36 3S -0.00322 0.00000 0.00000 0.00000 -0.03003 37 3PX -0.01518 0.00000 0.00000 0.00000 -0.01036 38 3PY -0.00867 0.00000 0.00000 0.00000 -0.01167 39 3PZ 0.00000 -0.08224 -0.16574 0.01178 0.00000 40 4XX 0.01299 0.00000 0.00000 0.00000 -0.00087 41 4YY -0.00650 0.00000 0.00000 0.00000 0.00037 42 4ZZ -0.00043 0.00000 0.00000 0.00000 -0.00003 43 4XY 0.01391 0.00000 0.00000 0.00000 0.00002 44 4XZ 0.00000 -0.00097 -0.00506 0.00758 0.00000 45 4YZ 0.00000 -0.00934 0.00029 -0.01376 0.00000 46 4 C 1S 0.00023 0.00000 0.00000 0.00000 0.00436 47 2S 0.00106 0.00000 0.00000 0.00000 -0.01159 48 2PX 0.22363 0.00000 0.00000 0.00000 -0.00673 49 2PY 0.16682 0.00000 0.00000 0.00000 0.00109 50 2PZ 0.00000 0.03413 -0.18862 0.25711 0.00000 51 3S -0.00707 0.00000 0.00000 0.00000 0.01446 52 3PX 0.08461 0.00000 0.00000 0.00000 0.00965 53 3PY 0.01246 0.00000 0.00000 0.00000 0.05565 54 3PZ 0.00000 0.01870 -0.10886 0.17260 0.00000 55 4XX 0.00898 0.00000 0.00000 0.00000 -0.00001 56 4YY -0.00968 0.00000 0.00000 0.00000 0.00068 57 4ZZ 0.00017 0.00000 0.00000 0.00000 -0.00028 58 4XY 0.01084 0.00000 0.00000 0.00000 0.00159 59 4XZ 0.00000 0.00513 0.01370 0.00702 0.00000 60 4YZ 0.00000 -0.01065 0.00679 0.00366 0.00000 61 5 C 1S -0.00011 0.00000 0.00000 0.00000 0.00395 62 2S 0.00174 0.00000 0.00000 0.00000 -0.01366 63 2PX -0.21345 0.00000 0.00000 0.00000 -0.02765 64 2PY -0.17772 0.00000 0.00000 0.00000 0.02874 65 2PZ 0.00000 0.00798 0.21215 0.25343 0.00000 66 3S -0.00839 0.00000 0.00000 0.00000 0.04821 67 3PX -0.09917 0.00000 0.00000 0.00000 0.08874 68 3PY -0.03539 0.00000 0.00000 0.00000 -0.00368 69 3PZ 0.00000 0.00996 0.12534 0.16965 0.00000 70 4XX 0.00940 0.00000 0.00000 0.00000 -0.00210 71 4YY -0.01021 0.00000 0.00000 0.00000 0.00389 72 4ZZ 0.00015 0.00000 0.00000 0.00000 -0.00072 73 4XY 0.01153 0.00000 0.00000 0.00000 -0.00227 74 4XZ 0.00000 0.00394 0.01330 -0.00656 0.00000 75 4YZ 0.00000 -0.01029 0.00631 -0.00494 0.00000 76 6 C 1S 0.01336 0.00000 0.00000 0.00000 -0.00469 77 2S -0.03404 0.00000 0.00000 0.00000 0.00888 78 2PX 0.10571 0.00000 0.00000 0.00000 0.00800 79 2PY 0.16137 0.00000 0.00000 0.00000 -0.02788 80 2PZ 0.00000 -0.14689 0.22273 -0.01262 0.00000 81 3S -0.05707 0.00000 0.00000 0.00000 0.02993 82 3PX 0.02604 0.00000 0.00000 0.00000 -0.02908 83 3PY 0.05751 0.00000 0.00000 0.00000 -0.00104 84 3PZ 0.00000 -0.09647 0.15786 -0.00132 0.00000 85 4XX 0.01336 0.00000 0.00000 0.00000 -0.00082 86 4YY -0.00714 0.00000 0.00000 0.00000 -0.00033 87 4ZZ -0.00007 0.00000 0.00000 0.00000 -0.00048 88 4XY 0.01327 0.00000 0.00000 0.00000 0.00245 89 4XZ 0.00000 0.00842 -0.00146 0.00777 0.00000 90 4YZ 0.00000 -0.00342 -0.00570 -0.01394 0.00000 91 7 H 1S 0.12559 0.00000 0.00000 0.00000 0.00280 92 2S 0.15354 0.00000 0.00000 0.00000 0.00817 93 8 C 1S 0.01083 0.00000 0.00000 0.00000 -0.00103 94 2S -0.02981 0.00000 0.00000 0.00000 0.00394 95 2PX 0.14031 0.00000 0.00000 0.00000 -0.01428 96 2PY 0.09263 0.00000 0.00000 0.00000 -0.06455 97 2PZ 0.00000 0.12501 0.23716 0.01614 0.00000 98 3S -0.01580 0.00000 0.00000 0.00000 -0.07091 99 3PX 0.01598 0.00000 0.00000 0.00000 0.04686 100 3PY 0.04377 0.00000 0.00000 0.00000 -0.14037 101 3PZ 0.00000 0.07357 0.16582 0.02273 0.00000 102 4XX 0.01402 0.00000 0.00000 0.00000 -0.00059 103 4YY -0.00768 0.00000 0.00000 0.00000 -0.00050 104 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00011 105 4XY 0.01291 0.00000 0.00000 0.00000 0.00621 106 4XZ 0.00000 -0.00280 -0.00620 -0.00774 0.00000 107 4YZ 0.00000 -0.00721 0.00121 0.01369 0.00000 108 9 C 1S -0.00176 0.00000 0.00000 0.00000 0.03666 109 2S 0.00322 0.00000 0.00000 0.00000 -0.06764 110 2PX -0.10929 0.00000 0.00000 0.00000 -0.19091 111 2PY -0.13108 0.00000 0.00000 0.00000 0.11377 112 2PZ 0.00000 0.18291 0.10433 -0.23001 0.00000 113 3S 0.00586 0.00000 0.00000 0.00000 -0.34049 114 3PX -0.01022 0.00000 0.00000 0.00000 -0.14994 115 3PY -0.03316 0.00000 0.00000 0.00000 0.08203 116 3PZ 0.00000 0.11802 0.06004 -0.16141 0.00000 117 4XX 0.00436 0.00000 0.00000 0.00000 -0.00096 118 4YY -0.00452 0.00000 0.00000 0.00000 0.00374 119 4ZZ -0.00032 0.00000 0.00000 0.00000 0.00187 120 4XY 0.00706 0.00000 0.00000 0.00000 0.00442 121 4XZ 0.00000 -0.00994 0.00322 0.00594 0.00000 122 4YZ 0.00000 0.00206 0.01015 0.00599 0.00000 123 10 C 1S -0.00325 0.00000 0.00000 0.00000 -0.00491 124 2S 0.00850 0.00000 0.00000 0.00000 0.00937 125 2PX 0.11793 0.00000 0.00000 0.00000 0.06187 126 2PY 0.09994 0.00000 0.00000 0.00000 0.02487 127 2PZ 0.00000 0.22882 -0.10505 -0.22457 0.00000 128 3S 0.02929 0.00000 0.00000 0.00000 0.03188 129 3PX 0.05539 0.00000 0.00000 0.00000 0.04744 130 3PY 0.03767 0.00000 0.00000 0.00000 0.02731 131 3PZ 0.00000 0.14552 -0.06114 -0.17103 0.00000 132 4XX 0.00892 0.00000 0.00000 0.00000 -0.00419 133 4YY -0.01219 0.00000 0.00000 0.00000 0.00419 134 4ZZ -0.00007 0.00000 0.00000 0.00000 -0.00045 135 4XY 0.00536 0.00000 0.00000 0.00000 0.00404 136 4XZ 0.00000 -0.00002 0.00988 -0.00764 0.00000 137 4YZ 0.00000 0.00753 -0.00195 -0.00273 0.00000 138 11 C 1S 0.01215 0.00000 0.00000 0.00000 0.00643 139 2S -0.03010 0.00000 0.00000 0.00000 -0.01610 140 2PX -0.09868 0.00000 0.00000 0.00000 -0.04234 141 2PY -0.15326 0.00000 0.00000 0.00000 0.01529 142 2PZ 0.00000 0.17661 -0.22005 0.00602 0.00000 143 3S -0.06780 0.00000 0.00000 0.00000 0.00905 144 3PX -0.02298 0.00000 0.00000 0.00000 -0.02653 145 3PY -0.06736 0.00000 0.00000 0.00000 0.02519 146 3PZ 0.00000 0.11405 -0.15722 0.01591 0.00000 147 4XX 0.01241 0.00000 0.00000 0.00000 0.00338 148 4YY -0.00697 0.00000 0.00000 0.00000 -0.00104 149 4ZZ 0.00004 0.00000 0.00000 0.00000 -0.00009 150 4XY 0.01359 0.00000 0.00000 0.00000 0.00222 151 4XZ 0.00000 0.00865 -0.00197 -0.00715 0.00000 152 4YZ 0.00000 -0.00211 -0.00457 0.01390 0.00000 153 12 H 1S 0.12078 0.00000 0.00000 0.00000 0.02156 154 2S 0.14860 0.00000 0.00000 0.00000 0.03038 155 13 H 1S -0.08107 0.00000 0.00000 0.00000 0.00738 156 2S -0.09054 0.00000 0.00000 0.00000 0.03848 157 14 C 1S 0.00358 0.00000 0.00000 0.00000 -0.00019 158 2S -0.00740 0.00000 0.00000 0.00000 -0.01442 159 2PX 0.04384 0.00000 0.00000 0.00000 0.05717 160 2PY 0.00061 0.00000 0.00000 0.00000 -0.12488 161 2PZ 0.00000 -0.09554 -0.02206 -0.00672 0.00000 162 3S -0.02769 0.00000 0.00000 0.00000 0.05794 163 3PX 0.00644 0.00000 0.00000 0.00000 -0.09064 164 3PY -0.01815 0.00000 0.00000 0.00000 0.03385 165 3PZ 0.00000 -0.06228 -0.01389 -0.01007 0.00000 166 4XX 0.00475 0.00000 0.00000 0.00000 -0.03132 167 4YY -0.00533 0.00000 0.00000 0.00000 0.03525 168 4ZZ -0.00082 0.00000 0.00000 0.00000 -0.00147 169 4XY 0.00310 0.00000 0.00000 0.00000 0.03141 170 4XZ 0.00000 -0.01675 -0.00736 0.01602 0.00000 171 4YZ 0.00000 -0.00213 0.00100 -0.00022 0.00000 172 15 O 1S 0.00488 0.00000 0.00000 0.00000 0.00113 173 2S -0.01079 0.00000 0.00000 0.00000 -0.01014 174 2PX -0.04810 0.00000 0.00000 0.00000 -0.22703 175 2PY -0.02863 0.00000 0.00000 0.00000 0.53093 176 2PZ 0.00000 -0.22583 -0.08829 0.15376 0.00000 177 3S -0.01485 0.00000 0.00000 0.00000 0.03205 178 3PX -0.03048 0.00000 0.00000 0.00000 -0.16763 179 3PY -0.01524 0.00000 0.00000 0.00000 0.37227 180 3PZ 0.00000 -0.15096 -0.06076 0.11794 0.00000 181 4XX 0.00134 0.00000 0.00000 0.00000 0.00952 182 4YY 0.00040 0.00000 0.00000 0.00000 -0.01234 183 4ZZ -0.00054 0.00000 0.00000 0.00000 -0.00255 184 4XY 0.00133 0.00000 0.00000 0.00000 -0.01339 185 4XZ 0.00000 0.01167 0.00393 -0.00615 0.00000 186 4YZ 0.00000 0.00534 0.00231 -0.00310 0.00000 187 16 H 1S -0.01648 0.00000 0.00000 0.00000 0.17632 188 2S -0.02863 0.00000 0.00000 0.00000 0.26861 189 17 H 1S 0.12342 0.00000 0.00000 0.00000 -0.00156 190 2S 0.14476 0.00000 0.00000 0.00000 0.07539 191 18 H 1S 0.12355 0.00000 0.00000 0.00000 -0.00321 192 2S 0.16073 0.00000 0.00000 0.00000 -0.00453 193 19 H 1S -0.03815 0.00000 0.00000 0.00000 -0.00197 194 2S -0.04417 0.00000 0.00000 0.00000 0.00005 195 20 H 1S -0.08351 0.00000 0.00000 0.00000 0.00917 196 2S -0.09317 0.00000 0.00000 0.00000 0.01589 41 42 43 44 45 O V V V V Eigenvalues -- -0.22723 -0.07110 -0.03559 0.01002 0.03299 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.16748 0.05110 -0.27172 -0.08491 -0.21211 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.13429 0.04279 -0.33349 -0.10236 -0.33240 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.01402 -0.01683 0.00628 -0.02320 0.00522 15 4YZ 0.00187 0.00195 -0.00703 -0.00276 -0.00740 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.16053 0.20360 0.03259 0.28178 0.10350 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.12884 0.22235 0.05293 0.40362 0.12074 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ -0.00640 0.00056 -0.01194 -0.00313 -0.01249 30 4YZ -0.01304 0.00883 -0.01868 0.01212 -0.01105 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.25484 -0.13168 0.21440 -0.25272 0.09290 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.19001 -0.15328 0.24045 -0.36016 0.17279 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00019 -0.00639 -0.00863 0.00121 -0.01553 45 4YZ 0.00684 0.01246 0.00926 0.01800 0.01060 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00857 -0.14637 -0.21425 -0.00108 -0.27936 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00577 -0.14781 -0.23570 0.01008 -0.38440 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ -0.00782 0.00853 -0.00138 0.02817 -0.00934 60 4YZ 0.01400 -0.01090 0.01904 0.00480 -0.01592 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ -0.00158 0.04307 0.15315 0.33943 -0.04910 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00054 0.04693 0.16966 0.42556 -0.09107 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00697 0.01780 0.00517 -0.00834 0.02199 75 4YZ -0.01395 -0.01385 0.01734 -0.00505 0.01545 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ -0.25303 -0.19412 0.17001 -0.18407 0.20088 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ -0.18790 -0.20172 0.21574 -0.26076 0.31504 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00604 0.00032 0.01149 0.00111 0.01383 90 4YZ -0.00399 -0.00122 -0.01528 -0.02104 -0.00446 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.24074 0.28626 -0.10813 -0.18678 0.12232 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.17323 0.31661 -0.11031 -0.26190 0.21393 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ -0.00004 -0.00388 -0.00689 -0.01496 0.00689 107 4YZ -0.00752 0.00907 0.00930 0.01368 0.01030 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.16624 -0.18831 -0.05557 -0.10761 -0.14865 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.13382 -0.20549 -0.09817 -0.10590 -0.21254 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00716 -0.01151 -0.01999 0.00380 0.01914 122 4YZ 0.01171 0.02203 -0.01031 -0.01923 0.00409 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ -0.16941 0.03950 0.32702 0.06583 -0.15317 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ -0.13574 0.02377 0.38856 0.14676 -0.21219 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.01419 -0.01646 0.00542 -0.00164 -0.02302 137 4YZ -0.00186 0.00277 -0.00732 -0.00479 0.00229 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ -0.25025 0.16028 -0.18346 -0.03466 0.32139 143 3S 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PZ -0.18624 0.18652 -0.22031 -0.10029 0.45731 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ -0.00631 0.00347 0.01307 0.00675 -0.01066 152 4YZ 0.00450 -0.00798 -0.01958 -0.00304 -0.01134 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.01505 -0.26956 -0.16178 0.24291 0.25490 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00707 -0.26025 -0.14189 0.27333 0.30727 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ -0.01067 0.02519 0.01058 -0.00811 -0.00524 171 4YZ 0.00216 0.00477 0.00063 -0.01117 -0.00814 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ -0.10854 0.27128 0.15105 -0.16833 -0.18434 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ -0.08057 0.26727 0.14044 -0.19179 -0.20096 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00339 -0.00235 0.00064 -0.00103 -0.00232 186 4YZ 0.00249 -0.00068 -0.00065 -0.00265 -0.00159 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.08962 0.10453 0.10873 0.12276 0.13243 1 1 C 1S 0.03945 -0.02437 0.00000 -0.00533 0.01187 2 2S -0.06571 0.02488 0.00000 0.02368 -0.00830 3 2PX 0.01945 0.02722 0.00000 -0.00322 -0.01630 4 2PY -0.15451 0.12301 0.00000 -0.03340 -0.07118 5 2PZ 0.00000 0.00000 -0.25453 0.00000 0.00000 6 3S -0.55781 0.66213 0.00000 -0.10618 -0.38729 7 3PX -0.00583 0.06080 0.00000 0.15131 -0.03020 8 3PY -0.36647 0.15950 0.00000 0.06875 -0.14058 9 3PZ 0.00000 0.00000 -0.41493 0.00000 0.00000 10 4XX -0.01369 0.00991 0.00000 -0.00408 -0.00160 11 4YY 0.02039 -0.01013 0.00000 0.00054 0.00103 12 4ZZ 0.00044 -0.00201 0.00000 0.00178 0.00111 13 4XY 0.00290 0.00060 0.00000 -0.00928 0.00072 14 4XZ 0.00000 0.00000 -0.00301 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01342 0.00000 0.00000 16 2 C 1S 0.04209 -0.01628 0.00000 -0.01410 0.01745 17 2S -0.06420 0.03451 0.00000 0.00247 -0.03473 18 2PX 0.14006 -0.03553 0.00000 -0.11812 0.04592 19 2PY -0.10053 0.04184 0.00000 0.04459 0.00681 20 2PZ 0.00000 0.00000 0.25127 0.00000 0.00000 21 3S -0.72903 0.09630 0.00000 0.55497 -0.24541 22 3PX 0.30140 -0.21782 0.00000 -0.11324 0.23929 23 3PY -0.15720 0.11825 0.00000 0.15028 0.00658 24 3PZ 0.00000 0.00000 0.42241 0.00000 0.00000 25 4XX 0.01152 -0.00877 0.00000 0.00240 0.00414 26 4YY -0.00587 0.00437 0.00000 -0.00029 -0.00100 27 4ZZ 0.00123 0.00090 0.00000 -0.00232 -0.00055 28 4XY -0.01915 0.00090 0.00000 0.00747 0.00034 29 4XZ 0.00000 0.00000 -0.01250 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00455 0.00000 0.00000 31 3 C 1S 0.03551 -0.00667 0.00000 -0.04712 -0.01012 32 2S -0.05893 0.01625 0.00000 0.07947 0.01545 33 2PX 0.16099 0.07581 0.00000 -0.12195 -0.06817 34 2PY 0.04798 0.00955 0.00000 -0.10934 -0.02013 35 2PZ 0.00000 0.00000 -0.20531 0.00000 0.00000 36 3S -0.49987 0.05827 0.00000 0.82791 0.23932 37 3PX 0.38334 0.33410 0.00000 -0.36525 -0.32943 38 3PY 0.27438 0.10701 0.00000 -0.40323 0.00491 39 3PZ 0.00000 0.00000 -0.32605 0.00000 0.00000 40 4XX 0.00664 -0.00095 0.00000 -0.00878 0.00664 41 4YY -0.00114 -0.00284 0.00000 0.00267 -0.00584 42 4ZZ 0.00067 0.00153 0.00000 -0.00054 -0.00110 43 4XY 0.01634 -0.00126 0.00000 -0.00729 0.00487 44 4XZ 0.00000 0.00000 0.00318 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.01273 0.00000 0.00000 46 4 C 1S 0.01865 -0.00751 0.00000 0.01638 0.00869 47 2S -0.03981 0.03315 0.00000 -0.06856 -0.04117 48 2PX 0.01181 0.05819 0.00000 -0.05117 -0.00127 49 2PY 0.00541 0.03707 0.00000 -0.04470 0.05195 50 2PZ 0.00000 0.00000 0.08700 0.00000 0.00000 51 3S -0.17876 -0.19150 0.00000 0.37201 0.36829 52 3PX -0.11203 -0.09956 0.00000 0.36398 0.15112 53 3PY -0.10899 -0.26799 0.00000 -0.15280 0.06127 54 3PZ 0.00000 0.00000 0.13909 0.00000 0.00000 55 4XX -0.00850 -0.00115 0.00000 0.01895 -0.00174 56 4YY 0.01532 -0.00417 0.00000 -0.00522 0.00984 57 4ZZ -0.00224 0.00204 0.00000 -0.00492 -0.00215 58 4XY -0.01163 -0.01917 0.00000 0.00138 0.00695 59 4XZ 0.00000 0.00000 0.00672 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.01209 0.00000 0.00000 61 5 C 1S 0.02424 0.00776 0.00000 -0.00251 -0.01482 62 2S -0.05741 -0.02540 0.00000 0.05013 0.04459 63 2PX 0.02444 0.07384 0.00000 -0.04914 -0.00531 64 2PY 0.00872 0.02190 0.00000 -0.03128 -0.00657 65 2PZ 0.00000 0.00000 -0.06613 0.00000 0.00000 66 3S -0.14420 0.11621 0.00000 -0.71600 -0.03266 67 3PX -0.08261 -0.24808 0.00000 0.07720 0.02444 68 3PY 0.05970 -0.00387 0.00000 0.26491 0.27120 69 3PZ 0.00000 0.00000 -0.08209 0.00000 0.00000 70 4XX 0.00494 0.00193 0.00000 -0.02029 0.00596 71 4YY 0.00431 0.00222 0.00000 0.00860 -0.01418 72 4ZZ -0.00297 -0.00114 0.00000 0.00448 0.00262 73 4XY -0.00944 0.01953 0.00000 -0.00676 -0.00398 74 4XZ 0.00000 0.00000 -0.01312 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.01248 0.00000 0.00000 76 6 C 1S 0.02959 -0.03319 0.00000 0.02286 0.02194 77 2S -0.04857 0.06335 0.00000 -0.02998 -0.04356 78 2PX -0.08930 0.11571 0.00000 -0.15333 -0.03119 79 2PY -0.07842 0.05841 0.00000 -0.10343 0.03926 80 2PZ 0.00000 0.00000 0.20231 0.00000 0.00000 81 3S -0.43930 0.37628 0.00000 -0.55843 -0.32374 82 3PX -0.20649 0.52881 0.00000 -0.45896 -0.13452 83 3PY -0.10473 0.09524 0.00000 -0.38335 0.19015 84 3PZ 0.00000 0.00000 0.29584 0.00000 0.00000 85 4XX 0.01268 -0.00944 0.00000 0.00143 0.00365 86 4YY -0.00773 0.00256 0.00000 -0.00227 0.00124 87 4ZZ 0.00028 0.00021 0.00000 0.00216 -0.00117 88 4XY 0.00676 -0.01256 0.00000 0.00029 0.00509 89 4XZ 0.00000 0.00000 0.01105 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00569 0.00000 0.00000 91 7 H 1S 0.03916 -0.05972 0.00000 0.01467 0.03178 92 2S 0.59259 -0.82942 0.00000 0.90316 0.22008 93 8 C 1S 0.00502 0.01365 0.00000 0.05344 -0.02052 94 2S -0.00788 -0.05029 0.00000 -0.12402 0.01804 95 2PX -0.07573 0.07418 0.00000 -0.15657 0.06915 96 2PY 0.02171 0.05515 0.00000 -0.05634 0.07623 97 2PZ 0.00000 0.00000 -0.18253 0.00000 0.00000 98 3S -0.04694 0.29208 0.00000 -0.36168 0.62866 99 3PX -0.23918 0.11460 0.00000 -0.82172 0.02104 100 3PY 0.07947 0.09585 0.00000 -0.26652 0.02850 101 3PZ 0.00000 0.00000 -0.27312 0.00000 0.00000 102 4XX -0.00136 0.00313 0.00000 0.01112 -0.00224 103 4YY 0.00145 0.00867 0.00000 0.00335 0.00372 104 4ZZ 0.00013 -0.00370 0.00000 -0.00307 -0.00138 105 4XY 0.00613 -0.00406 0.00000 0.01180 -0.01361 106 4XZ 0.00000 0.00000 0.00211 0.00000 0.00000 107 4YZ 0.00000 0.00000 -0.02414 0.00000 0.00000 108 9 C 1S 0.00504 -0.00243 0.00000 -0.00987 -0.01976 109 2S -0.01386 0.00802 0.00000 0.02975 0.06834 110 2PX 0.00092 0.03192 0.00000 -0.06734 0.09343 111 2PY 0.02278 0.01590 0.00000 0.02324 -0.05533 112 2PZ 0.00000 0.00000 0.36866 0.00000 0.00000 113 3S -0.00274 0.01412 0.00000 -0.13879 -0.27882 114 3PX 0.06467 0.01506 0.00000 0.25209 0.37440 115 3PY 0.01700 -0.21160 0.00000 -0.23278 -0.26023 116 3PZ 0.00000 0.00000 0.54643 0.00000 0.00000 117 4XX 0.00646 0.01540 0.00000 0.00663 -0.00488 118 4YY -0.00401 -0.01504 0.00000 -0.01177 -0.00482 119 4ZZ -0.00122 -0.00024 0.00000 0.00015 0.00448 120 4XY -0.01079 -0.00021 0.00000 -0.02009 0.01546 121 4XZ 0.00000 0.00000 0.00018 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00395 0.00000 0.00000 123 10 C 1S 0.02396 0.04085 0.00000 0.04696 0.01612 124 2S -0.04476 -0.05357 0.00000 -0.09882 -0.04179 125 2PX -0.01175 0.02315 0.00000 -0.03551 0.04579 126 2PY 0.08648 0.20639 0.00000 0.11419 0.05993 127 2PZ 0.00000 0.00000 -0.21630 0.00000 0.00000 128 3S -0.30619 -0.83280 0.00000 -0.35119 -0.05355 129 3PX -0.03342 -0.02836 0.00000 -0.12195 0.37262 130 3PY 0.24660 0.52712 0.00000 0.67258 0.51610 131 3PZ 0.00000 0.00000 -0.39586 0.00000 0.00000 132 4XX -0.00762 -0.00929 0.00000 -0.00090 0.01544 133 4YY 0.01215 0.01165 0.00000 0.01244 -0.01428 134 4ZZ -0.00023 0.00266 0.00000 -0.00204 0.00041 135 4XY -0.00255 -0.00357 0.00000 0.00784 -0.00965 136 4XZ 0.00000 0.00000 0.01322 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.01678 0.00000 0.00000 138 11 C 1S 0.01463 0.04254 0.00000 0.01122 -0.06342 139 2S -0.01054 -0.06353 0.00000 -0.00106 0.12445 140 2PX 0.10177 0.16987 0.00000 -0.00252 -0.08905 141 2PY 0.10339 0.06065 0.00000 -0.02338 -0.07690 142 2PZ 0.00000 0.00000 0.10093 0.00000 0.00000 143 3S -0.42023 -0.81526 0.00000 -0.45694 0.76633 144 3PX 0.26986 0.49311 0.00000 -0.29537 -0.51724 145 3PY 0.17725 0.04466 0.00000 -0.27328 -0.43451 146 3PZ 0.00000 0.00000 0.15241 0.00000 0.00000 147 4XX 0.00608 0.01089 0.00000 0.00320 -0.00421 148 4YY -0.00821 -0.00577 0.00000 -0.00302 -0.00832 149 4ZZ 0.00214 0.00158 0.00000 0.00082 0.00137 150 4XY 0.00576 0.01354 0.00000 0.00486 -0.00035 151 4XZ 0.00000 0.00000 -0.00867 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.01467 0.00000 0.00000 153 12 H 1S 0.01965 0.06725 0.00000 0.01293 -0.03262 154 2S 0.59199 1.00184 0.00000 -0.12792 -1.05515 155 13 H 1S 0.04674 0.04477 0.00000 0.04977 -0.03548 156 2S 0.52483 1.04362 0.00000 0.94071 0.45168 157 14 C 1S -0.00595 0.02962 0.00000 -0.00840 0.09326 158 2S 0.02108 -0.03945 0.00000 0.03206 -0.15188 159 2PX -0.03707 -0.00513 0.00000 -0.04363 0.07076 160 2PY 0.05676 0.15073 0.00000 0.07191 0.23730 161 2PZ 0.00000 0.00000 -0.22766 0.00000 0.00000 162 3S -0.05020 -0.50327 0.00000 -0.15702 -1.38842 163 3PX -0.04338 0.10422 0.00000 0.07272 0.15892 164 3PY 0.06171 0.40267 0.00000 0.08665 0.58727 165 3PZ 0.00000 0.00000 -0.36621 0.00000 0.00000 166 4XX -0.00184 0.00062 0.00000 0.00033 0.01377 167 4YY -0.00327 0.00263 0.00000 -0.00759 0.00612 168 4ZZ 0.00209 0.00191 0.00000 0.00377 -0.00226 169 4XY 0.00007 -0.00157 0.00000 0.00078 -0.00095 170 4XZ 0.00000 0.00000 -0.00710 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.01832 0.00000 0.00000 172 15 O 1S 0.00020 0.00038 0.00000 0.00733 -0.01190 173 2S -0.00482 0.00904 0.00000 -0.01915 0.03923 174 2PX 0.01398 0.01156 0.00000 0.01774 -0.04446 175 2PY -0.02581 -0.05318 0.00000 -0.06182 -0.06127 176 2PZ 0.00000 0.00000 0.13589 0.00000 0.00000 177 3S 0.02231 -0.06642 0.00000 -0.05844 0.06543 178 3PX 0.00983 0.03730 0.00000 0.04001 -0.03552 179 3PY -0.03884 -0.08928 0.00000 -0.04914 -0.15410 180 3PZ 0.00000 0.00000 0.17841 0.00000 0.00000 181 4XX 0.00015 0.00345 0.00000 -0.00229 0.00488 182 4YY -0.00191 0.00249 0.00000 0.00200 0.00223 183 4ZZ -0.00109 0.00162 0.00000 0.00019 -0.00058 184 4XY 0.00048 -0.00150 0.00000 -0.00045 -0.00229 185 4XZ 0.00000 0.00000 0.00258 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00424 0.00000 0.00000 187 16 H 1S -0.01256 0.01827 0.00000 -0.02490 0.06397 188 2S 0.07884 0.69190 0.00000 0.10746 1.43577 189 17 H 1S 0.00566 0.00318 0.00000 0.07552 -0.04512 190 2S 0.23383 -0.24562 0.00000 1.19529 -0.47653 191 18 H 1S 0.05243 -0.00640 0.00000 -0.05763 0.01824 192 2S 0.87461 0.28795 0.00000 -1.02441 -0.35754 193 19 H 1S 0.07219 -0.01530 0.00000 -0.01539 0.00954 194 2S 0.91502 -0.34382 0.00000 -0.50011 0.31615 195 20 H 1S 0.06655 -0.03537 0.00000 0.00417 0.00177 196 2S 0.85030 -0.58366 0.00000 0.01982 0.32579 51 52 53 54 55 V V V V V Eigenvalues -- 0.16214 0.16292 0.17841 0.19312 0.19382 1 1 C 1S -0.05634 0.07460 -0.01112 -0.05077 0.00000 2 2S 0.11132 -0.12115 0.01090 0.14176 0.00000 3 2PX -0.04588 -0.04040 -0.01742 -0.03061 0.00000 4 2PY 0.08439 -0.18082 0.05560 0.01053 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16179 6 3S 0.60536 -1.28057 0.19095 -0.00364 0.00000 7 3PX -0.28750 -0.23123 0.06735 -0.00082 0.00000 8 3PY 0.65440 -0.82467 0.13617 0.83589 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.34531 10 4XX -0.01086 0.00896 -0.00118 -0.02120 0.00000 11 4YY -0.00228 -0.00094 -0.00029 0.00109 0.00000 12 4ZZ 0.00178 0.00148 -0.00148 0.00690 0.00000 13 4XY -0.00401 -0.00603 -0.00115 -0.00453 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00240 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00937 16 2 C 1S 0.09295 0.00417 -0.00665 0.04843 0.00000 17 2S -0.16392 0.01004 -0.00183 -0.13317 0.00000 18 2PX 0.14828 0.06804 -0.07801 0.00816 0.00000 19 2PY -0.09149 0.02455 0.07117 -0.05609 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.16388 21 3S -1.37899 -0.39888 0.08266 0.00184 0.00000 22 3PX 0.83769 0.19689 -0.19649 0.73477 0.00000 23 3PY -0.51806 0.34561 0.19681 -0.51256 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.34227 25 4XX 0.00225 -0.00676 0.00224 0.01058 0.00000 26 4YY 0.01205 0.00149 -0.00204 0.00867 0.00000 27 4ZZ 0.00003 0.00245 -0.00214 -0.00633 0.00000 28 4XY 0.00675 -0.00198 0.00270 0.01469 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00670 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00737 31 3 C 1S -0.03568 -0.06572 0.02206 -0.04439 0.00000 32 2S 0.10244 0.08598 -0.04457 0.11895 0.00000 33 2PX -0.00649 -0.11483 -0.01907 -0.14054 0.00000 34 2PY 0.03609 -0.10144 0.03107 -0.04166 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.18229 36 3S -0.04400 1.35045 -0.27774 -0.19098 0.00000 37 3PX -0.61497 -0.31789 0.01192 -1.04335 0.00000 38 3PY 0.25875 -0.17359 0.35981 -0.34520 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.43894 40 4XX 0.00525 -0.00714 0.01471 -0.00771 0.00000 41 4YY -0.01843 0.00123 -0.01062 -0.01212 0.00000 42 4ZZ 0.00400 -0.00271 -0.00151 0.00640 0.00000 43 4XY 0.00777 0.00830 -0.00144 -0.00160 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02116 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 46 4 C 1S -0.00768 0.01234 -0.00936 -0.01595 0.00000 47 2S -0.02954 -0.02543 0.00622 0.01986 0.00000 48 2PX 0.05241 0.07480 -0.01987 0.06462 0.00000 49 2PY 0.01306 -0.06827 0.10977 -0.08430 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.37190 51 3S 0.80958 -0.13708 0.31092 0.39960 0.00000 52 3PX -0.16186 0.15952 -0.20328 -0.43213 0.00000 53 3PY 0.13388 -0.28706 -0.04044 0.68036 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.61673 55 4XX 0.00165 0.01019 -0.02180 0.00320 0.00000 56 4YY 0.00863 -0.00906 0.02298 -0.00388 0.00000 57 4ZZ -0.00479 -0.00059 -0.00108 -0.00004 0.00000 58 4XY -0.01526 -0.01044 0.00277 -0.00815 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00680 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00329 61 5 C 1S 0.02632 0.01361 0.02540 0.00200 0.00000 62 2S -0.02483 -0.06393 -0.06337 0.00250 0.00000 63 2PX 0.02238 -0.02254 -0.08479 0.00584 0.00000 64 2PY -0.03504 -0.07105 0.14171 0.07056 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.37221 66 3S -0.77434 0.46057 -0.20646 -0.14327 0.00000 67 3PX 0.03119 -0.06403 -0.31743 0.46895 0.00000 68 3PY -0.39943 -0.00089 0.09414 -0.73783 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.63441 70 4XX -0.00448 -0.00795 0.02269 0.00698 0.00000 71 4YY 0.00186 0.01972 -0.01389 -0.00863 0.00000 72 4ZZ 0.00178 -0.00458 -0.00310 0.00069 0.00000 73 4XY 0.01056 -0.00024 -0.01240 0.00441 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00444 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00400 76 6 C 1S -0.03237 -0.06662 0.03159 0.04978 0.00000 77 2S 0.00977 0.13410 -0.05877 -0.12657 0.00000 78 2PX 0.12603 0.06174 -0.06667 -0.10627 0.00000 79 2PY 0.00290 0.03522 -0.00254 -0.09066 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18098 81 3S 1.14099 0.72817 -0.43145 0.07292 0.00000 82 3PX 0.18177 0.35043 -0.23361 -0.84735 0.00000 83 3PY -0.34879 0.57341 -0.07201 -0.65710 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.44603 85 4XX 0.00737 0.00061 0.00056 0.01282 0.00000 86 4YY -0.00384 -0.01445 0.00676 0.00693 0.00000 87 4ZZ -0.00461 0.00169 -0.00198 -0.00594 0.00000 88 4XY -0.01079 0.01041 0.00733 -0.00631 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01221 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01772 91 7 H 1S -0.01912 -0.01510 0.04082 0.05603 0.00000 92 2S -0.54748 -0.93543 0.53023 1.21428 0.00000 93 8 C 1S 0.02343 -0.03032 -0.07066 -0.02771 0.00000 94 2S -0.04337 0.05382 0.15200 0.08256 0.00000 95 2PX -0.05857 0.09839 0.07521 0.14091 0.00000 96 2PY -0.05605 0.02329 0.08157 0.05171 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.21241 98 3S -0.45167 0.46883 0.68685 -0.34966 0.00000 99 3PX -0.24566 0.49950 0.30507 0.82660 0.00000 100 3PY 0.08437 -0.10217 0.66142 0.48716 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.50344 102 4XX 0.00221 0.00968 -0.01760 -0.01431 0.00000 103 4YY 0.00196 -0.01382 -0.00071 -0.00136 0.00000 104 4ZZ -0.00147 -0.00052 0.00518 0.00536 0.00000 105 4XY 0.00858 0.00910 0.01788 -0.00894 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02325 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00559 108 9 C 1S -0.01049 0.02129 0.00415 -0.00082 0.00000 109 2S 0.02832 -0.04043 0.01599 -0.03912 0.00000 110 2PX -0.07890 -0.03590 -0.11747 0.07863 0.00000 111 2PY 0.00309 -0.05682 -0.01052 0.00713 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.25393 113 3S 0.00109 -0.36038 -0.24161 0.69689 0.00000 114 3PX 0.04993 -0.40237 -0.18536 -0.32770 0.00000 115 3PY 0.18458 -0.06773 0.53895 0.40462 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.46439 117 4XX -0.00824 -0.00124 -0.01624 0.00392 0.00000 118 4YY 0.00441 0.00608 0.02013 0.00812 0.00000 119 4ZZ 0.00036 -0.00134 0.00104 -0.00452 0.00000 120 4XY -0.01208 -0.00054 -0.01450 0.01629 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00228 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00478 123 10 C 1S 0.04286 0.02182 0.06480 -0.02573 0.00000 124 2S -0.09455 -0.02908 -0.12093 0.08742 0.00000 125 2PX 0.01261 0.03200 -0.01426 0.03605 0.00000 126 2PY 0.00343 0.04308 0.14212 -0.03584 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.18107 128 3S -0.50318 -0.56324 -0.82794 -0.27927 0.00000 129 3PX 0.23737 -0.00004 0.28721 0.05907 0.00000 130 3PY 0.25194 0.06123 0.53746 -0.74439 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.41325 132 4XX 0.00765 0.00044 0.01483 -0.01144 0.00000 133 4YY 0.00276 0.00149 0.00103 -0.00240 0.00000 134 4ZZ -0.00299 -0.00018 -0.00268 0.00563 0.00000 135 4XY 0.00615 -0.00303 -0.00232 -0.00414 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00080 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.01455 138 11 C 1S -0.03240 0.01352 -0.04468 0.04612 0.00000 139 2S 0.06210 -0.02452 0.10475 -0.10289 0.00000 140 2PX -0.08729 0.04508 -0.01402 0.13931 0.00000 141 2PY -0.05285 -0.01835 0.00792 0.07890 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.19129 143 3S 0.50178 -0.23934 0.46997 -0.02905 0.00000 144 3PX -0.15638 0.17285 -0.14292 0.98022 0.00000 145 3PY -0.52033 -0.19641 -0.41041 0.38567 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.46879 147 4XX -0.00373 0.00199 -0.00187 0.00474 0.00000 148 4YY -0.00207 0.00113 -0.01072 0.01117 0.00000 149 4ZZ 0.00055 -0.00159 0.00405 -0.00378 0.00000 150 4XY 0.01526 0.01271 0.00506 0.00424 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01239 152 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01628 153 12 H 1S 0.00519 0.04112 -0.02892 0.06424 0.00000 154 2S -0.65488 0.24546 -0.54600 1.27178 0.00000 155 13 H 1S 0.02657 0.00927 0.04238 -0.03175 0.00000 156 2S 0.48383 0.30927 1.10247 -0.64901 0.00000 157 14 C 1S -0.01683 -0.02425 -0.04201 0.01041 0.00000 158 2S 0.02651 0.02771 0.07310 -0.01827 0.00000 159 2PX -0.02082 -0.03342 -0.07939 0.02418 0.00000 160 2PY -0.04734 -0.07718 -0.14741 -0.01434 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07233 162 3S 0.20427 0.49506 0.50140 0.05225 0.00000 163 3PX -0.16865 -0.27504 -0.90576 -0.06172 0.00000 164 3PY -0.17945 -0.09410 -0.54888 -0.03283 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.22084 166 4XX 0.00317 0.00067 -0.00237 -0.00346 0.00000 167 4YY -0.00912 -0.00424 -0.01567 0.00895 0.00000 168 4ZZ 0.00015 -0.00212 -0.00182 -0.00161 0.00000 169 4XY 0.00398 0.00350 0.01055 -0.00248 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00905 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.01105 172 15 O 1S -0.00349 -0.00819 -0.03942 -0.00633 0.00000 173 2S -0.00843 0.00966 0.03526 0.02201 0.00000 174 2PX -0.00725 -0.00607 -0.04388 -0.00614 0.00000 175 2PY -0.01026 0.01846 0.05722 0.04936 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.05558 177 3S 0.12484 0.12759 0.74726 0.04954 0.00000 178 3PX -0.03492 -0.04102 -0.25625 -0.03209 0.00000 179 3PY -0.00102 0.00510 -0.04253 0.01837 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.07971 181 4XX -0.00596 -0.00166 -0.00319 0.00679 0.00000 182 4YY -0.00443 -0.00502 -0.02707 -0.00101 0.00000 183 4ZZ -0.00473 -0.00304 -0.01893 0.00186 0.00000 184 4XY 0.00228 0.00334 0.01492 0.00087 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 187 16 H 1S -0.03022 -0.02581 -0.05222 0.02979 0.00000 188 2S -0.33824 -0.42293 -0.94082 0.02821 0.00000 189 17 H 1S 0.04211 0.02580 -0.03770 -0.08372 0.00000 190 2S 0.49018 -0.58631 -1.00892 -1.04868 0.00000 191 18 H 1S -0.00036 -0.02311 0.03942 -0.06438 0.00000 192 2S -0.40303 -1.04476 0.31325 -1.21691 0.00000 193 19 H 1S 0.03958 -0.00338 -0.01359 0.02918 0.00000 194 2S 1.63779 0.16010 -0.43434 0.89838 0.00000 195 20 H 1S -0.02797 0.03148 -0.01019 -0.02835 0.00000 196 2S -0.94563 1.45006 -0.28889 -0.81942 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.23280 0.24364 0.27810 0.28898 0.29768 1 1 C 1S -0.02953 -0.01408 -0.01781 0.04248 0.02912 2 2S 0.01439 0.02417 0.00106 -0.04695 -0.03916 3 2PX -0.01720 0.01684 -0.18286 0.10152 -0.18328 4 2PY -0.16856 -0.09396 -0.02699 0.06758 0.10835 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.26172 0.26287 0.62813 -1.33466 -1.15136 7 3PX 0.00393 0.20968 -1.30866 0.26531 -1.19501 8 3PY -1.03713 -0.43961 -0.27563 0.26439 0.49047 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00215 0.00330 -0.00948 0.02138 0.00890 11 4YY 0.00383 -0.00485 0.00803 -0.01698 -0.00629 12 4ZZ -0.00290 -0.00014 -0.00130 -0.00098 -0.00052 13 4XY -0.01234 0.01214 -0.03699 -0.01409 -0.01577 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.02006 -0.00502 0.06462 0.02684 0.02222 17 2S 0.01062 0.02494 -0.08624 -0.05028 -0.00507 18 2PX -0.12599 0.04997 -0.21368 0.00943 -0.00308 19 2PY 0.02557 -0.02432 0.00703 0.25991 -0.01360 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.14159 -0.12762 -1.62126 -0.73744 -1.19807 22 3PX -0.85400 0.02868 -0.96549 0.40836 0.02847 23 3PY 0.40956 -0.09368 -0.01656 1.70661 0.12122 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.01198 0.00866 0.00107 -0.02444 -0.01563 26 4YY -0.01617 -0.01316 0.00858 0.02787 0.01339 27 4ZZ 0.00430 0.00190 -0.00208 -0.00111 0.00134 28 4XY 0.00996 0.00860 0.01572 -0.01802 0.01910 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.02952 0.03177 -0.00238 -0.07856 0.00856 32 2S -0.06340 -0.06804 0.00178 0.10340 0.00545 33 2PX -0.05000 -0.10251 -0.03980 0.08554 0.00847 34 2PY 0.01129 -0.00294 0.10473 0.11711 0.11461 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.25143 -0.25150 -0.15555 2.05797 -0.35598 37 3PX -0.01793 -0.31284 -0.12916 0.21199 -0.02458 38 3PY 1.03122 0.11435 0.60964 1.12007 1.04724 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01599 0.00509 0.01408 0.02446 -0.00711 41 4YY -0.00959 0.00485 -0.01170 -0.03788 0.00450 42 4ZZ -0.00145 -0.00291 -0.00247 0.00346 0.00104 43 4XY -0.01665 -0.00631 -0.02270 0.02279 -0.01852 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.11275 -0.05153 0.00868 0.00022 -0.02330 47 2S 0.21081 0.06190 0.01032 -0.03257 -0.00924 48 2PX 0.04535 -0.01662 -0.09765 0.19328 -0.23394 49 2PY -0.01432 0.01129 0.16058 0.08397 -0.18752 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.60430 1.13884 -0.65721 0.67855 1.23422 52 3PX -0.66133 0.15412 -0.56950 0.70892 -0.88871 53 3PY -0.67864 -0.16163 0.78370 0.02334 -0.86909 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.01903 -0.00572 -0.00972 -0.02927 0.00071 56 4YY -0.00916 -0.00205 0.00602 0.03550 0.00419 57 4ZZ 0.00864 0.00110 0.00030 -0.00249 -0.00390 58 4XY -0.01933 0.01788 0.00170 -0.03782 0.00688 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.08600 -0.02214 0.06291 0.03238 -0.04666 62 2S -0.16625 0.03673 -0.11336 -0.04461 0.01658 63 2PX 0.10193 0.05818 -0.08943 0.18659 -0.03207 64 2PY -0.01419 0.05540 -0.10769 0.13042 -0.00683 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.12385 0.38050 -0.90656 -0.70195 2.13035 67 3PX -0.61826 0.21441 -0.31816 0.66003 0.32302 68 3PY -0.29621 0.56742 -0.94202 0.64103 0.39152 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.02019 0.01641 0.01288 0.01497 -0.01854 71 4YY 0.00318 -0.02482 0.00449 -0.00713 0.01652 72 4ZZ -0.00681 0.00243 -0.00638 -0.00412 0.00011 73 4XY 0.02472 0.01475 -0.02673 0.00301 -0.03734 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.01869 0.04132 -0.06107 -0.00583 -0.03341 77 2S 0.05336 -0.06247 0.06503 0.01916 0.07238 78 2PX -0.00085 0.04398 -0.08610 -0.13230 -0.11820 79 2PY -0.07087 0.08371 -0.02459 0.05946 0.01946 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01367 -0.98102 1.77219 -0.19185 0.53927 82 3PX 0.87051 0.32659 -0.17013 -0.64545 -1.18390 83 3PY -0.65241 0.35933 -0.37593 0.18879 1.18377 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.01599 0.00059 0.01996 -0.01298 -0.01663 86 4YY -0.02262 0.00465 -0.02565 0.01137 0.00142 87 4ZZ 0.00292 -0.00184 -0.00049 -0.00099 0.00558 88 4XY -0.01862 -0.00851 0.02229 -0.01422 0.03172 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.03277 -0.01113 0.08974 -0.06198 0.06060 92 2S -0.35103 -0.13532 -0.07798 0.42999 0.38328 93 8 C 1S 0.00451 0.03303 -0.04292 0.00907 -0.03220 94 2S 0.01132 -0.11530 0.09019 -0.01838 0.03470 95 2PX -0.06223 0.09018 -0.10093 -0.05535 -0.04092 96 2PY 0.01507 0.20134 0.09312 0.03948 -0.00080 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.22497 0.23597 0.36064 -0.23648 1.10353 99 3PX -0.34500 0.23070 0.10816 -0.35382 0.44272 100 3PY 0.96150 0.05044 0.36620 -0.10632 -1.56648 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.01877 -0.01391 0.00620 -0.01515 0.01706 103 4YY 0.01678 0.02829 -0.01574 0.01465 -0.02819 104 4ZZ 0.00217 -0.00590 0.00333 -0.00032 0.00466 105 4XY 0.00623 -0.01140 0.01312 -0.01407 0.00096 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.07159 -0.05925 0.07805 -0.01678 -0.01995 109 2S 0.10814 0.04955 -0.17761 0.00710 0.02070 110 2PX -0.03958 -0.09732 -0.01917 0.06205 -0.06812 111 2PY -0.03724 0.07938 0.07405 0.04354 -0.27081 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 1.54012 1.51203 -0.66137 0.25247 0.03809 114 3PX -0.11707 -0.20816 -0.22529 0.34756 -0.76350 115 3PY 0.41890 -0.74620 0.30520 -0.00263 -1.96418 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.02055 0.02670 0.02978 -0.00678 -0.01154 118 4YY 0.01441 -0.05161 -0.01094 -0.00612 -0.00063 119 4ZZ 0.00118 0.00322 -0.00936 0.00212 0.00361 120 4XY -0.00591 0.01361 -0.01267 0.01146 0.00776 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.03799 -0.00449 -0.04861 0.02622 0.03720 124 2S -0.05431 0.04186 0.09640 -0.06290 -0.00945 125 2PX -0.06131 0.01685 0.06061 0.18290 -0.04548 126 2PY -0.14438 0.11980 0.05259 -0.12069 -0.01544 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.98451 -0.25220 0.58767 -0.45920 -1.67856 129 3PX 0.09635 -1.23791 0.14948 0.60616 -0.97783 130 3PY -0.63654 0.65415 -0.06538 -0.30268 -0.03324 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.02124 -0.01527 -0.03369 -0.00698 0.02091 133 4YY -0.01560 0.00588 0.01921 0.01272 -0.02382 134 4ZZ -0.00032 0.00522 0.00478 -0.00211 0.00267 135 4XY 0.01580 0.03162 -0.00425 -0.01275 0.01021 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.03042 0.03515 -0.00831 -0.05789 0.02461 139 2S -0.04326 -0.03675 -0.03396 0.11556 0.01457 140 2PX 0.03380 -0.15861 -0.08345 0.04750 0.04030 141 2PY -0.12008 0.00669 0.09348 0.10143 -0.02388 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.55902 -1.30834 0.68826 0.81695 -1.35991 144 3PX 0.76661 -0.73868 -0.00382 0.40696 0.46867 145 3PY -1.00004 -0.09524 0.73041 -0.34468 -0.66799 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.02516 -0.00291 0.02269 -0.00812 -0.02549 148 4YY 0.02752 0.00321 -0.01844 -0.01158 0.02083 149 4ZZ 0.00055 0.00181 -0.00375 0.00812 0.00366 150 4XY 0.01058 -0.00474 -0.00076 0.04094 -0.01355 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.00154 -0.02374 0.05720 0.07134 -0.08387 154 2S 0.31231 -0.39317 0.08574 0.01121 0.37308 155 13 H 1S -0.06434 0.05188 0.05670 0.04948 -0.08116 156 2S -0.44439 0.75197 -0.19543 -0.18865 0.27682 157 14 C 1S 0.04239 -0.03633 -0.05407 -0.00057 0.03154 158 2S -0.04912 0.04035 0.07789 -0.03750 -0.07240 159 2PX 0.02580 0.11859 -0.09004 0.11373 0.04840 160 2PY -0.00131 -0.03456 0.21099 -0.05063 -0.06769 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.69194 0.75701 0.98743 0.26559 -0.26308 163 3PX -0.16057 1.52271 0.24739 0.70429 0.75197 164 3PY -0.12608 0.25587 0.59068 -0.06367 0.35975 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.01585 -0.02624 -0.02052 -0.00128 0.02709 167 4YY -0.00556 0.01607 -0.00017 0.00294 -0.00568 168 4ZZ -0.00575 0.01572 0.01488 0.00275 -0.00543 169 4XY 0.00475 -0.01980 0.00062 -0.00685 0.00540 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.02614 0.07278 0.03930 0.03178 0.01304 173 2S 0.05640 -0.05423 -0.05339 -0.03698 0.02382 174 2PX -0.08332 0.11083 0.11842 0.02559 -0.06181 175 2PY 0.01854 0.12471 -0.00467 0.05060 -0.01228 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.35988 -1.44844 -0.68202 -0.59814 -0.51308 178 3PX -0.18143 0.48700 0.34575 0.20198 0.09397 179 3PY -0.03991 0.33299 0.01567 0.17056 0.08929 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00229 0.02025 0.00964 -0.00110 -0.00409 182 4YY -0.00501 0.03975 0.00657 0.01701 0.02356 183 4ZZ -0.00577 0.04787 0.02140 0.01677 0.01676 184 4XY 0.00541 -0.01400 -0.01137 -0.00682 -0.00836 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.03241 -0.00595 -0.03504 -0.01995 -0.01643 188 2S 0.26871 -0.11453 0.28396 -0.17205 0.28046 189 17 H 1S -0.02517 -0.05318 -0.00241 -0.06131 0.04996 190 2S 0.04239 -0.40165 -0.38773 0.33536 0.08767 191 18 H 1S 0.01168 0.00612 -0.04657 0.10425 -0.04054 192 2S 0.42801 -0.14273 0.08834 0.18770 0.52865 193 19 H 1S -0.03155 -0.01161 -0.05182 0.00273 -0.08683 194 2S -0.63026 0.14992 -0.42986 -0.39724 0.17772 195 20 H 1S 0.03508 -0.01380 0.02893 -0.07475 -0.04302 196 2S 0.73034 0.34535 0.12212 -0.00681 -0.27650 61 62 63 64 65 V V V V V Eigenvalues -- 0.31735 0.33779 0.36298 0.37868 0.47707 1 1 C 1S 0.05349 -0.01252 0.00238 -0.01270 -0.05247 2 2S -0.07765 0.00507 -0.01561 -0.05872 0.00436 3 2PX 0.06047 0.09489 0.02283 -0.07766 -0.14913 4 2PY 0.15867 0.04894 0.04726 0.06314 -0.05228 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.10728 0.62624 -0.12076 1.06086 1.68739 7 3PX 0.14000 -0.00471 1.05397 0.50634 0.00380 8 3PY 0.79579 0.32288 0.11748 -0.35991 -1.27561 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00768 -0.02848 -0.00423 -0.01828 -0.00748 11 4YY 0.00166 0.02641 0.00423 0.02504 -0.00159 12 4ZZ -0.00299 0.00077 -0.00131 -0.00665 0.00355 13 4XY -0.00885 -0.01459 0.02682 0.01452 0.01275 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.01397 -0.00900 -0.03626 -0.01811 0.05367 17 2S 0.01561 0.00675 0.03342 -0.04301 -0.13328 18 2PX 0.06476 -0.11774 0.11616 -0.01139 -0.07259 19 2PY -0.01701 -0.10688 0.07398 0.03898 0.24133 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.46382 0.50217 0.86467 1.11326 -1.54159 22 3PX 0.69737 -0.49358 0.56907 -0.05785 -1.21071 23 3PY 0.48026 -0.16435 0.03178 -0.94932 0.20800 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.02383 -0.00008 0.00961 0.02269 0.02263 26 4YY 0.02097 -0.00253 -0.01621 -0.01898 -0.01941 27 4ZZ 0.00051 0.00100 0.00181 -0.00540 -0.01007 28 4XY -0.01336 -0.02924 -0.00524 -0.01204 -0.01137 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.02670 -0.03505 0.01596 0.02062 -0.06558 32 2S -0.01429 0.03375 -0.00895 -0.02970 0.12009 33 2PX -0.04039 0.23483 0.03421 -0.07312 0.25740 34 2PY 0.11007 -0.09412 -0.12680 -0.17018 -0.20085 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.25214 1.00986 -0.49298 -0.90716 0.85003 37 3PX 0.46096 1.55672 -0.26362 -0.47047 0.56754 38 3PY -0.28193 -0.84191 0.19942 -1.06290 0.84571 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00710 -0.02523 0.00501 0.01846 0.01139 41 4YY 0.01206 0.02108 -0.01122 -0.01901 -0.04252 42 4ZZ -0.00489 0.00118 0.00314 -0.00158 0.01851 43 4XY 0.01703 0.01427 0.00939 0.02053 0.01256 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.02808 0.04424 -0.04800 0.03939 0.10816 47 2S 0.00380 -0.04217 0.02787 -0.05549 -0.21296 48 2PX 0.09375 0.17762 -0.00006 0.01177 -0.06367 49 2PY -0.09573 -0.16183 -0.11071 0.11552 -0.00827 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.39536 -1.40594 1.50354 -1.05003 -2.01569 52 3PX 0.51780 1.19598 -0.19413 0.05593 -0.51558 53 3PY -0.53557 -0.89453 -0.58200 1.00825 -0.07235 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.01325 0.02875 -0.00197 -0.01484 0.01230 56 4YY 0.01130 -0.02019 -0.00667 0.03012 0.04216 57 4ZZ 0.00118 -0.00379 0.00109 -0.00833 -0.03584 58 4XY 0.02315 -0.01922 -0.02449 -0.00120 -0.03968 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.04741 0.04148 0.02777 0.05359 -0.07574 62 2S -0.05296 -0.03559 -0.10679 -0.08100 0.02722 63 2PX -0.24517 -0.00441 0.03074 -0.17483 0.02827 64 2PY 0.08875 -0.26205 0.15203 0.08346 -0.03531 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.41229 -1.31171 0.41626 -1.27607 2.59497 67 3PX -1.23382 0.11231 0.11954 -1.04242 -0.23171 68 3PY 0.14921 -1.21024 0.34459 1.08016 -0.57914 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01127 -0.02432 -0.01606 0.01568 -0.02458 71 4YY -0.00441 0.03016 0.03562 0.00194 0.01452 72 4ZZ -0.00256 -0.00259 -0.01122 -0.00982 0.00570 73 4XY -0.01044 0.01018 0.00198 -0.03140 -0.01279 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.03270 -0.04210 0.01766 0.01179 0.04085 77 2S 0.02373 0.04704 0.02796 -0.00505 -0.09291 78 2PX -0.08094 -0.06293 0.08643 0.15815 0.14256 79 2PY 0.06290 -0.25068 -0.20353 -0.04445 -0.02439 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.91806 1.08008 -1.12009 -0.93015 -1.05863 82 3PX -0.17122 -0.26995 0.12024 1.00773 0.68743 83 3PY -0.10322 -1.49671 -0.00428 0.15871 0.40065 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00761 0.01983 -0.01146 0.00713 -0.00495 86 4YY 0.01069 -0.02766 0.00608 -0.01154 -0.00655 87 4ZZ -0.00298 0.00224 0.00403 -0.00006 -0.00147 88 4XY 0.01048 -0.00806 0.00123 0.04029 0.01992 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.02024 0.04079 -0.02938 0.07687 0.07909 92 2S -0.14220 0.65854 0.20157 -0.69374 -0.32250 93 8 C 1S -0.02350 -0.01402 -0.03842 -0.08478 0.05710 94 2S 0.03246 -0.02038 0.04187 0.04598 -0.11799 95 2PX -0.09774 0.15111 -0.00206 -0.23067 0.14222 96 2PY 0.17222 -0.00304 -0.06290 0.04405 0.09684 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.58319 0.65986 0.89082 2.89931 -1.26261 99 3PX -0.56600 0.70905 0.49458 -1.32903 1.21161 100 3PY 1.56961 -0.07170 -0.62893 -0.60086 0.09418 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.01232 0.02221 0.01341 -0.01759 0.02636 103 4YY 0.00515 -0.02128 -0.01485 -0.00580 -0.01593 104 4ZZ 0.00343 -0.00140 -0.00033 0.01055 -0.01366 105 4XY 0.04247 0.00232 0.02409 0.00914 0.01317 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.05372 -0.01259 0.10174 -0.02158 -0.04627 109 2S 0.03937 -0.03329 -0.19164 -0.02598 0.04991 110 2PX -0.15605 0.00632 -0.29791 0.01958 -0.01210 111 2PY 0.02011 -0.18332 0.06974 -0.21270 -0.06179 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 2.14993 0.62975 -1.90184 0.55854 1.53902 114 3PX -0.70616 -0.05250 -1.96689 0.10933 -1.62713 115 3PY 0.35621 -0.83041 -0.06469 -1.97312 0.38661 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00826 -0.00746 0.01960 -0.03675 0.02905 118 4YY -0.00450 0.00048 0.00034 0.00575 -0.01991 119 4ZZ -0.00073 -0.00018 -0.01569 0.00824 0.00117 120 4XY -0.04000 0.00912 -0.01238 -0.01210 -0.00572 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00014 0.03085 0.00985 0.05883 0.02443 124 2S -0.00920 -0.06917 0.03903 -0.07465 -0.07801 125 2PX -0.21236 0.06729 0.13914 -0.01617 0.04786 126 2PY -0.11221 -0.03827 -0.08591 -0.13606 -0.16080 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.33066 -0.35423 -1.67112 -1.57297 -1.17010 129 3PX -1.41980 -0.48480 0.41006 -0.29539 -1.15298 130 3PY -0.44578 0.31780 -0.90277 -0.59129 -0.97027 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.00668 0.01641 -0.01610 0.00932 -0.04404 133 4YY 0.01106 -0.00570 0.00675 -0.00129 0.02603 134 4ZZ -0.00168 -0.00534 0.00299 -0.00467 -0.00002 135 4XY 0.03099 -0.00237 0.01236 -0.01918 0.02480 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.03228 -0.00476 0.01129 -0.06972 -0.04111 139 2S -0.03968 0.01168 -0.07485 0.10344 0.05180 140 2PX -0.10606 -0.01959 -0.08465 0.18964 -0.16676 141 2PY 0.10239 -0.15712 -0.11167 0.12612 0.35904 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -1.03503 -0.30255 0.28629 1.46199 0.42357 144 3PX -0.62992 -0.74705 0.84554 0.88198 0.59512 145 3PY 0.59692 -0.38943 -1.19690 0.84095 0.57710 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.00629 -0.00896 -0.00675 -0.01160 0.00510 148 4YY 0.01331 0.00865 0.01510 -0.00528 -0.02203 149 4ZZ -0.00241 -0.00052 -0.00696 0.00862 0.00898 150 4XY -0.01480 0.02333 0.02255 -0.00182 0.02829 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.06000 -0.01650 0.04897 -0.05029 0.01580 154 2S -0.03580 -0.80517 -0.08069 0.64712 0.29697 155 13 H 1S 0.02166 -0.00180 -0.03052 0.02734 0.11096 156 2S -0.56509 0.35736 -0.55150 -0.10564 -0.62802 157 14 C 1S -0.00218 0.01016 -0.07749 0.02339 0.01620 158 2S 0.08693 -0.04912 0.03175 -0.09851 0.06746 159 2PX -0.12948 0.09245 -0.18659 0.10713 -0.10914 160 2PY 0.19775 -0.06148 0.31314 -0.03715 -0.00437 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.28585 -0.02172 2.10923 -0.25086 0.11573 163 3PX -0.12153 0.85552 -0.43611 1.62570 -0.49080 164 3PY 0.29301 0.02207 1.52402 0.24441 0.29428 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00240 0.00418 -0.01246 0.03522 0.01060 167 4YY -0.00608 -0.00325 -0.01959 -0.03135 0.03264 168 4ZZ 0.00805 0.00143 0.01763 0.00291 -0.01339 169 4XY 0.00326 -0.00408 0.02909 0.01106 -0.01252 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.01237 0.02357 0.03496 0.04012 -0.02193 173 2S 0.06718 -0.00355 -0.03592 0.00321 0.08720 174 2PX -0.01825 -0.00546 0.10570 -0.07819 -0.01225 175 2PY 0.03361 0.07998 -0.08710 0.08643 -0.03531 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.05848 -0.60301 -0.73569 -1.13898 0.24984 178 3PX -0.03336 0.15326 0.45412 0.31259 -0.14638 179 3PY -0.07696 0.16901 -0.15372 0.27330 -0.11275 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.02442 0.00484 0.00530 -0.00754 0.01771 182 4YY -0.00281 0.01772 0.00127 0.03348 0.00898 183 4ZZ 0.01206 0.02072 0.02883 0.03976 0.00326 184 4XY 0.00310 -0.00636 -0.01338 -0.01270 0.00089 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.03073 -0.03284 -0.06974 -0.12376 0.15107 188 2S 0.61052 -0.01230 0.69012 0.23476 0.23355 189 17 H 1S 0.06610 -0.00712 0.04902 -0.04073 0.15698 190 2S -0.28350 -0.86197 -0.41298 0.51432 -0.54335 191 18 H 1S 0.03395 0.00921 0.06258 0.05549 -0.04197 192 2S -0.09177 0.66839 0.08774 -0.68348 0.35951 193 19 H 1S 0.00435 0.08738 0.03381 0.09003 0.10260 194 2S 0.23708 -0.35460 0.16524 0.07352 -0.60409 195 20 H 1S -0.00825 0.09799 0.01586 0.10156 -0.00425 196 2S -0.45049 -0.39843 -0.14690 -0.03207 0.51702 66 67 68 69 70 V V V V V Eigenvalues -- 0.49131 0.49512 0.50754 0.50853 0.51775 1 1 C 1S -0.01540 0.00000 -0.04173 0.06231 0.00000 2 2S 0.01847 0.00000 0.03433 -0.17109 0.00000 3 2PX -0.03425 0.00000 0.36845 -0.02247 0.00000 4 2PY -0.01320 0.00000 -0.06459 0.20020 0.00000 5 2PZ 0.00000 -0.18043 0.00000 0.00000 0.35475 6 3S -0.68120 0.00000 1.64665 -0.92727 0.00000 7 3PX 0.23658 0.00000 1.81794 1.54699 0.00000 8 3PY 0.26621 0.00000 -1.12411 0.83339 0.00000 9 3PZ 0.00000 0.10625 0.00000 0.00000 -0.27790 10 4XX -0.03562 0.00000 -0.00738 0.01023 0.00000 11 4YY -0.00057 0.00000 0.00216 0.01800 0.00000 12 4ZZ 0.01233 0.00000 0.00452 -0.02119 0.00000 13 4XY 0.00796 0.00000 -0.00192 0.01537 0.00000 14 4XZ 0.00000 -0.00588 0.00000 0.00000 -0.00082 15 4YZ 0.00000 0.00861 0.00000 0.00000 -0.01182 16 2 C 1S 0.01710 0.00000 0.03109 -0.05299 0.00000 17 2S -0.10620 0.00000 -0.02643 0.03558 0.00000 18 2PX -0.05670 0.00000 -0.04744 0.21373 0.00000 19 2PY 0.10449 0.00000 0.06119 0.19632 0.00000 20 2PZ 0.00000 -0.18640 0.00000 0.00000 0.36046 21 3S 0.84655 0.00000 -1.36988 0.87717 0.00000 22 3PX 0.32593 0.00000 0.28072 1.38939 0.00000 23 3PY -0.14792 0.00000 2.32035 0.54813 0.00000 24 3PZ 0.00000 0.12374 0.00000 0.00000 -0.24892 25 4XX 0.01508 0.00000 -0.00955 -0.00787 0.00000 26 4YY 0.01724 0.00000 0.00380 -0.02529 0.00000 27 4ZZ -0.01704 0.00000 -0.00232 0.01507 0.00000 28 4XY -0.00182 0.00000 -0.03118 -0.00781 0.00000 29 4XZ 0.00000 -0.00277 0.00000 0.00000 0.01299 30 4YZ 0.00000 0.00632 0.00000 0.00000 -0.01467 31 3 C 1S 0.00293 0.00000 -0.02817 0.02684 0.00000 32 2S -0.10702 0.00000 0.02132 -0.00519 0.00000 33 2PX -0.12889 0.00000 -0.12608 0.00985 0.00000 34 2PY 0.19037 0.00000 0.19137 -0.18303 0.00000 35 2PZ 0.00000 -0.23545 0.00000 0.00000 0.41371 36 3S 0.43802 0.00000 1.58690 -0.96487 0.00000 37 3PX -0.39379 0.00000 0.10017 -1.13039 0.00000 38 3PY -0.94751 0.00000 1.95593 1.42008 0.00000 39 3PZ 0.00000 0.17089 0.00000 0.00000 -0.35766 40 4XX 0.02285 0.00000 0.01898 0.01307 0.00000 41 4YY -0.03998 0.00000 0.00540 -0.01359 0.00000 42 4ZZ -0.00173 0.00000 -0.00762 0.00012 0.00000 43 4XY 0.00531 0.00000 0.01578 0.01178 0.00000 44 4XZ 0.00000 -0.01061 0.00000 0.00000 0.00641 45 4YZ 0.00000 -0.00301 0.00000 0.00000 0.01476 46 4 C 1S -0.06917 0.00000 0.03407 -0.01267 0.00000 47 2S 0.02176 0.00000 0.02721 0.00575 0.00000 48 2PX 0.23713 0.00000 -0.13933 -0.22865 0.00000 49 2PY 0.19422 0.00000 -0.08288 -0.10259 0.00000 50 2PZ 0.00000 -0.31420 0.00000 0.00000 0.21878 51 3S 1.69459 0.00000 -0.90086 1.43977 0.00000 52 3PX 2.52409 0.00000 -1.58320 -1.72574 0.00000 53 3PY 2.00988 0.00000 -0.76747 -0.68338 0.00000 54 3PZ 0.00000 0.20751 0.00000 0.00000 -0.06896 55 4XX -0.04063 0.00000 -0.01711 0.02495 0.00000 56 4YY -0.00368 0.00000 0.04698 0.02721 0.00000 57 4ZZ 0.01864 0.00000 -0.01021 -0.01705 0.00000 58 4XY -0.00288 0.00000 0.04231 -0.01470 0.00000 59 4XZ 0.00000 0.00644 0.00000 0.00000 -0.00113 60 4YZ 0.00000 0.00130 0.00000 0.00000 -0.00514 61 5 C 1S 0.08728 0.00000 -0.04618 0.03663 0.00000 62 2S -0.08778 0.00000 0.06530 -0.10182 0.00000 63 2PX 0.32803 0.00000 -0.14177 -0.13163 0.00000 64 2PY 0.03837 0.00000 -0.16098 -0.21877 0.00000 65 2PZ 0.00000 -0.29490 0.00000 0.00000 0.22055 66 3S -1.71610 0.00000 0.55832 -1.20102 0.00000 67 3PX 2.96693 0.00000 -1.60488 -1.46494 0.00000 68 3PY 0.99687 0.00000 -0.77805 -1.25249 0.00000 69 3PZ 0.00000 0.11994 0.00000 0.00000 -0.22299 70 4XX 0.02486 0.00000 -0.00025 -0.02838 0.00000 71 4YY 0.03841 0.00000 -0.04898 0.02072 0.00000 72 4ZZ -0.03183 0.00000 0.02275 -0.00715 0.00000 73 4XY -0.00637 0.00000 0.00069 -0.02665 0.00000 74 4XZ 0.00000 -0.00884 0.00000 0.00000 -0.00212 75 4YZ 0.00000 0.00012 0.00000 0.00000 0.00369 76 6 C 1S -0.01347 0.00000 0.05684 -0.06032 0.00000 77 2S 0.07947 0.00000 -0.13770 0.02443 0.00000 78 2PX 0.16306 0.00000 0.11398 -0.02904 0.00000 79 2PY -0.29752 0.00000 0.12252 -0.17337 0.00000 80 2PZ 0.00000 -0.28631 0.00000 0.00000 0.26413 81 3S -0.43982 0.00000 -1.55090 1.08218 0.00000 82 3PX -1.04489 0.00000 2.04606 0.15385 0.00000 83 3PY 0.18476 0.00000 -1.64371 -1.37770 0.00000 84 3PZ 0.00000 0.23802 0.00000 0.00000 -0.16576 85 4XX 0.01638 0.00000 0.02772 -0.02937 0.00000 86 4YY -0.01856 0.00000 -0.01001 -0.02101 0.00000 87 4ZZ 0.00557 0.00000 -0.01926 0.02146 0.00000 88 4XY -0.00504 0.00000 -0.02043 0.02473 0.00000 89 4XZ 0.00000 0.01047 0.00000 0.00000 -0.00850 90 4YZ 0.00000 0.00470 0.00000 0.00000 0.00109 91 7 H 1S -0.00374 0.00000 0.08498 -0.08687 0.00000 92 2S 0.58687 0.00000 -0.41991 0.09109 0.00000 93 8 C 1S -0.03734 0.00000 -0.03664 -0.02190 0.00000 94 2S 0.10713 0.00000 0.01933 0.07761 0.00000 95 2PX -0.11459 0.00000 0.01087 -0.06526 0.00000 96 2PY 0.05374 0.00000 -0.37684 0.03754 0.00000 97 2PZ 0.00000 -0.41882 0.00000 0.00000 -0.14542 98 3S 1.05350 0.00000 1.82502 -0.10627 0.00000 99 3PX 0.37003 0.00000 0.01677 -0.86575 0.00000 100 3PY -2.87206 0.00000 -0.24211 1.17321 0.00000 101 3PZ 0.00000 0.38585 0.00000 0.00000 0.21467 102 4XX 0.01527 0.00000 0.00241 0.01721 0.00000 103 4YY -0.00575 0.00000 -0.01819 -0.03054 0.00000 104 4ZZ 0.00221 0.00000 0.00936 0.00610 0.00000 105 4XY -0.00540 0.00000 -0.02899 -0.00103 0.00000 106 4XZ 0.00000 0.01486 0.00000 0.00000 0.00234 107 4YZ 0.00000 0.00664 0.00000 0.00000 0.01029 108 9 C 1S 0.02136 0.00000 0.05936 0.02126 0.00000 109 2S 0.04181 0.00000 -0.04116 0.00525 0.00000 110 2PX 0.02803 0.00000 -0.12677 0.41024 0.00000 111 2PY -0.22997 0.00000 -0.10461 -0.10054 0.00000 112 2PZ 0.00000 -0.29701 0.00000 0.00000 -0.19596 113 3S -1.41157 0.00000 -0.50871 0.15752 0.00000 114 3PX -0.23906 0.00000 0.02381 2.24003 0.00000 115 3PY -2.49071 0.00000 -1.29182 0.97279 0.00000 116 3PZ 0.00000 0.04476 0.00000 0.00000 -0.06136 117 4XX 0.01911 0.00000 0.01307 0.04761 0.00000 118 4YY -0.01161 0.00000 0.05271 0.01248 0.00000 119 4ZZ -0.00179 0.00000 -0.02735 -0.01999 0.00000 120 4XY -0.00706 0.00000 0.01986 0.01158 0.00000 121 4XZ 0.00000 -0.00113 0.00000 0.00000 0.00212 122 4YZ 0.00000 -0.00491 0.00000 0.00000 0.00075 123 10 C 1S -0.04375 0.00000 -0.02873 -0.07222 0.00000 124 2S 0.05322 0.00000 0.16918 0.08336 0.00000 125 2PX -0.12152 0.00000 0.05069 0.22042 0.00000 126 2PY 0.04963 0.00000 0.15313 0.12858 0.00000 127 2PZ 0.00000 -0.39395 0.00000 0.00000 -0.26653 128 3S 1.78360 0.00000 -0.21937 1.55656 0.00000 129 3PX -2.51429 0.00000 -0.74127 0.96454 0.00000 130 3PY 1.24479 0.00000 0.24116 1.29404 0.00000 131 3PZ 0.00000 0.34863 0.00000 0.00000 0.34181 132 4XX -0.00351 0.00000 0.01198 -0.03432 0.00000 133 4YY 0.00269 0.00000 -0.02565 -0.01067 0.00000 134 4ZZ 0.00516 0.00000 0.01577 0.02248 0.00000 135 4XY 0.01466 0.00000 0.00679 -0.00039 0.00000 136 4XZ 0.00000 0.00693 0.00000 0.00000 -0.00541 137 4YZ 0.00000 -0.01508 0.00000 0.00000 -0.01318 138 11 C 1S 0.04329 0.00000 0.00596 0.03737 0.00000 139 2S -0.11910 0.00000 0.13421 -0.00433 0.00000 140 2PX -0.14211 0.00000 -0.05849 -0.19177 0.00000 141 2PY 0.07667 0.00000 0.26551 0.11867 0.00000 142 2PZ 0.00000 -0.28944 0.00000 0.00000 0.13300 143 3S -1.34917 0.00000 -1.16630 -1.24515 0.00000 144 3PX -2.30412 0.00000 0.12759 0.20878 0.00000 145 3PY 1.81324 0.00000 -0.14780 -1.23916 0.00000 146 3PZ 0.00000 0.17992 0.00000 0.00000 -0.19658 147 4XX 0.00054 0.00000 -0.00499 0.01893 0.00000 148 4YY -0.01045 0.00000 0.00907 -0.01021 0.00000 149 4ZZ -0.00484 0.00000 0.00803 -0.00431 0.00000 150 4XY -0.00031 0.00000 -0.03945 0.01396 0.00000 151 4XZ 0.00000 -0.01759 0.00000 0.00000 -0.00618 152 4YZ 0.00000 -0.00110 0.00000 0.00000 0.01452 153 12 H 1S 0.03801 0.00000 -0.12873 0.12191 0.00000 154 2S -0.51051 0.00000 0.36639 -0.06892 0.00000 155 13 H 1S 0.00244 0.00000 -0.16364 -0.04032 0.00000 156 2S 0.44877 0.00000 0.27084 0.64336 0.00000 157 14 C 1S 0.03651 0.00000 -0.00775 0.02826 0.00000 158 2S 0.06101 0.00000 0.02510 0.23339 0.00000 159 2PX -0.18821 0.00000 -0.12461 -0.01668 0.00000 160 2PY -0.12455 0.00000 0.01505 -0.01876 0.00000 161 2PZ 0.00000 -0.42443 0.00000 0.00000 -0.58421 162 3S -1.17423 0.00000 -0.27468 -1.58189 0.00000 163 3PX 0.18596 0.00000 0.38045 0.24937 0.00000 164 3PY 0.14489 0.00000 0.27473 -1.23478 0.00000 165 3PZ 0.00000 0.46366 0.00000 0.00000 0.69310 166 4XX 0.03425 0.00000 0.00891 -0.00184 0.00000 167 4YY 0.02395 0.00000 -0.01688 0.05832 0.00000 168 4ZZ -0.02225 0.00000 0.00358 -0.01264 0.00000 169 4XY 0.00351 0.00000 0.02926 -0.04361 0.00000 170 4XZ 0.00000 0.00264 0.00000 0.00000 -0.00112 171 4YZ 0.00000 -0.01053 0.00000 0.00000 -0.01447 172 15 O 1S -0.02554 0.00000 0.00250 -0.01932 0.00000 173 2S 0.05333 0.00000 -0.00110 0.02847 0.00000 174 2PX -0.08039 0.00000 -0.02876 0.02089 0.00000 175 2PY -0.12221 0.00000 -0.02808 0.07950 0.00000 176 2PZ 0.00000 -0.03023 0.00000 0.00000 -0.03637 177 3S 0.28824 0.00000 -0.19527 0.54597 0.00000 178 3PX -0.23983 0.00000 0.03937 -0.31905 0.00000 179 3PY -0.07157 0.00000 -0.00196 0.06044 0.00000 180 3PZ 0.00000 -0.04518 0.00000 0.00000 -0.07415 181 4XX -0.01771 0.00000 -0.01109 0.02450 0.00000 182 4YY 0.00876 0.00000 -0.00324 -0.00090 0.00000 183 4ZZ -0.01271 0.00000 0.00614 -0.02251 0.00000 184 4XY -0.01223 0.00000 -0.01057 0.00848 0.00000 185 4XZ 0.00000 0.02425 0.00000 0.00000 0.03631 186 4YZ 0.00000 0.01406 0.00000 0.00000 0.01606 187 16 H 1S 0.10565 0.00000 -0.05001 0.14210 0.00000 188 2S 0.27863 0.00000 0.24141 -0.55327 0.00000 189 17 H 1S -0.01593 0.00000 -0.12860 0.00867 0.00000 190 2S 0.43362 0.00000 -0.17831 0.15048 0.00000 191 18 H 1S 0.06215 0.00000 0.08506 0.07434 0.00000 192 2S -0.64314 0.00000 0.27105 -0.05851 0.00000 193 19 H 1S 0.09241 0.00000 0.09298 -0.05244 0.00000 194 2S 0.02840 0.00000 -0.43981 0.39597 0.00000 195 20 H 1S -0.01040 0.00000 -0.00771 0.12671 0.00000 196 2S -0.10088 0.00000 0.40902 -0.48862 0.00000 71 72 73 74 75 V V V V V Eigenvalues -- 0.53183 0.54535 0.55011 0.56332 0.57015 1 1 C 1S -0.01486 0.00869 0.00000 -0.05313 0.00000 2 2S 0.18911 -0.27194 0.00000 -0.10685 0.00000 3 2PX -0.01768 0.07731 0.00000 -0.18488 0.00000 4 2PY -0.17510 0.10053 0.00000 -0.06506 0.00000 5 2PZ 0.00000 0.00000 0.33896 0.00000 -0.19803 6 3S 0.27873 -0.07918 0.00000 1.72578 0.00000 7 3PX 1.25687 0.37810 0.00000 -0.90376 0.00000 8 3PY -0.22988 0.16953 0.00000 -1.23340 0.00000 9 3PZ 0.00000 0.00000 -0.23260 0.00000 0.22826 10 4XX 0.05591 -0.03285 0.00000 -0.02296 0.00000 11 4YY -0.03598 -0.01672 0.00000 -0.03565 0.00000 12 4ZZ 0.00628 0.00663 0.00000 0.02453 0.00000 13 4XY 0.01300 -0.00075 0.00000 -0.00814 0.00000 14 4XZ 0.00000 0.00000 0.00971 0.00000 0.02623 15 4YZ 0.00000 0.00000 -0.03029 0.00000 0.00085 16 2 C 1S 0.02272 -0.00893 0.00000 0.04898 0.00000 17 2S 0.13761 -0.25552 0.00000 -0.16316 0.00000 18 2PX 0.20381 -0.03433 0.00000 -0.16672 0.00000 19 2PY 0.14322 0.07419 0.00000 -0.11120 0.00000 20 2PZ 0.00000 0.00000 0.22630 0.00000 -0.43501 21 3S -0.66278 0.37261 0.00000 -1.54213 0.00000 22 3PX 0.14251 0.48663 0.00000 -1.58869 0.00000 23 3PY 1.15963 0.37505 0.00000 0.02132 0.00000 24 3PZ 0.00000 0.00000 -0.25414 0.00000 0.38229 25 4XX 0.00030 -0.03144 0.00000 -0.00102 0.00000 26 4YY 0.03829 -0.02695 0.00000 -0.01380 0.00000 27 4ZZ -0.00526 0.01220 0.00000 -0.00503 0.00000 28 4XY 0.04556 -0.01292 0.00000 0.01382 0.00000 29 4XZ 0.00000 0.00000 0.00997 0.00000 -0.02480 30 4YZ 0.00000 0.00000 0.01496 0.00000 0.02343 31 3 C 1S -0.02452 0.00870 0.00000 -0.03992 0.00000 32 2S 0.20102 -0.33307 0.00000 -0.18910 0.00000 33 2PX 0.14568 -0.15169 0.00000 0.01939 0.00000 34 2PY 0.16053 0.05148 0.00000 0.02680 0.00000 35 2PZ 0.00000 0.00000 -0.21004 0.00000 -0.38817 36 3S 0.47882 -0.04989 0.00000 2.60212 0.00000 37 3PX -0.55319 -0.53186 0.00000 2.05352 0.00000 38 3PY 1.14281 0.47071 0.00000 -0.37720 0.00000 39 3PZ 0.00000 0.00000 0.30749 0.00000 0.39469 40 4XX 0.00040 -0.02844 0.00000 -0.03590 0.00000 41 4YY 0.00491 -0.03806 0.00000 -0.00242 0.00000 42 4ZZ 0.01353 0.01085 0.00000 0.01421 0.00000 43 4XY -0.04694 0.00473 0.00000 -0.01301 0.00000 44 4XZ 0.00000 0.00000 -0.01833 0.00000 -0.01224 45 4YZ 0.00000 0.00000 -0.00167 0.00000 -0.02592 46 4 C 1S 0.01206 -0.01615 0.00000 -0.01103 0.00000 47 2S 0.06393 -0.51232 0.00000 -0.28069 0.00000 48 2PX -0.12093 -0.14641 0.00000 0.11710 0.00000 49 2PY 0.20010 -0.03741 0.00000 -0.12127 0.00000 50 2PZ 0.00000 0.00000 -0.18055 0.00000 0.04757 51 3S -0.56835 0.71926 0.00000 0.45166 0.00000 52 3PX -0.74420 -0.70446 0.00000 2.10061 0.00000 53 3PY 0.15327 0.40944 0.00000 -2.84124 0.00000 54 3PZ 0.00000 0.00000 -0.04950 0.00000 -0.11476 55 4XX 0.04886 -0.06623 0.00000 -0.04276 0.00000 56 4YY -0.03557 -0.06717 0.00000 -0.03805 0.00000 57 4ZZ -0.00129 0.02657 0.00000 0.01784 0.00000 58 4XY -0.01763 -0.00079 0.00000 -0.00297 0.00000 59 4XZ 0.00000 0.00000 0.00564 0.00000 0.01069 60 4YZ 0.00000 0.00000 0.00487 0.00000 0.00011 61 5 C 1S -0.00257 -0.01319 0.00000 -0.01125 0.00000 62 2S 0.00586 -0.55679 0.00000 -0.20812 0.00000 63 2PX -0.22495 0.05103 0.00000 -0.01133 0.00000 64 2PY 0.10142 -0.01151 0.00000 0.25326 0.00000 65 2PZ 0.00000 0.00000 -0.00320 0.00000 0.28063 66 3S -0.06917 0.76394 0.00000 -0.13792 0.00000 67 3PX -0.36563 0.07671 0.00000 -1.20811 0.00000 68 3PY -0.75195 -0.72592 0.00000 3.23324 0.00000 69 3PZ 0.00000 0.00000 0.18384 0.00000 -0.09059 70 4XX -0.04345 -0.07298 0.00000 -0.04423 0.00000 71 4YY 0.04186 -0.06835 0.00000 -0.03249 0.00000 72 4ZZ 0.00222 0.02754 0.00000 0.01809 0.00000 73 4XY 0.03957 -0.00668 0.00000 0.01418 0.00000 74 4XZ 0.00000 0.00000 0.00999 0.00000 0.00187 75 4YZ 0.00000 0.00000 -0.00103 0.00000 0.00819 76 6 C 1S 0.00946 -0.00401 0.00000 0.03896 0.00000 77 2S 0.13259 -0.34663 0.00000 -0.17682 0.00000 78 2PX -0.04680 0.03845 0.00000 0.07444 0.00000 79 2PY -0.22561 0.09528 0.00000 0.09402 0.00000 80 2PZ 0.00000 0.00000 0.46320 0.00000 0.35459 81 3S -0.68316 0.62320 0.00000 -2.10047 0.00000 82 3PX 0.79609 0.01336 0.00000 0.74143 0.00000 83 3PY -0.56879 -0.49136 0.00000 1.97910 0.00000 84 3PZ 0.00000 0.00000 -0.50343 0.00000 -0.44334 85 4XX -0.02043 -0.02985 0.00000 -0.02921 0.00000 86 4YY 0.02903 -0.04069 0.00000 -0.00833 0.00000 87 4ZZ 0.00754 0.01298 0.00000 0.00457 0.00000 88 4XY -0.04064 0.00121 0.00000 0.00235 0.00000 89 4XZ 0.00000 0.00000 -0.02623 0.00000 -0.01670 90 4YZ 0.00000 0.00000 0.00539 0.00000 -0.01941 91 7 H 1S -0.18001 -0.07600 0.00000 -0.04770 0.00000 92 2S 0.04154 0.01928 0.00000 -0.69807 0.00000 93 8 C 1S -0.02863 0.00976 0.00000 -0.05446 0.00000 94 2S -0.13265 -0.45770 0.00000 0.03842 0.00000 95 2PX 0.19236 0.11487 0.00000 0.09045 0.00000 96 2PY -0.18534 0.05398 0.00000 -0.26835 0.00000 97 2PZ 0.00000 0.00000 0.15799 0.00000 0.55007 98 3S 0.87812 -0.02892 0.00000 2.62224 0.00000 99 3PX -0.25447 0.50175 0.00000 -2.48824 0.00000 100 3PY 0.06830 0.04020 0.00000 -0.17169 0.00000 101 3PZ 0.00000 0.00000 -0.28988 0.00000 -0.58334 102 4XX -0.00730 -0.04389 0.00000 -0.00981 0.00000 103 4YY -0.04241 -0.04605 0.00000 -0.00460 0.00000 104 4ZZ 0.01050 0.01657 0.00000 0.01268 0.00000 105 4XY 0.04028 -0.00030 0.00000 0.00317 0.00000 106 4XZ 0.00000 0.00000 -0.02223 0.00000 -0.01025 107 4YZ 0.00000 0.00000 -0.00943 0.00000 -0.01030 108 9 C 1S -0.00263 -0.01878 0.00000 0.06747 0.00000 109 2S -0.15162 -0.41488 0.00000 0.09424 0.00000 110 2PX 0.06932 0.08242 0.00000 0.18397 0.00000 111 2PY -0.19520 -0.03474 0.00000 -0.04246 0.00000 112 2PZ 0.00000 0.00000 -0.08899 0.00000 0.00957 113 3S 0.67202 0.38389 0.00000 -1.29066 0.00000 114 3PX 0.18863 -0.50947 0.00000 2.48747 0.00000 115 3PY -0.79645 0.21931 0.00000 -0.95889 0.00000 116 3PZ 0.00000 0.00000 0.22709 0.00000 -0.06471 117 4XX -0.04088 -0.06797 0.00000 0.05850 0.00000 118 4YY 0.01850 -0.06370 0.00000 0.06686 0.00000 119 4ZZ 0.00053 0.03106 0.00000 -0.04578 0.00000 120 4XY -0.04895 -0.00411 0.00000 -0.01031 0.00000 121 4XZ 0.00000 0.00000 0.00311 0.00000 -0.00371 122 4YZ 0.00000 0.00000 0.01385 0.00000 0.02645 123 10 C 1S 0.00442 -0.00400 0.00000 -0.04071 0.00000 124 2S -0.08271 -0.35574 0.00000 0.01088 0.00000 125 2PX -0.28977 -0.16383 0.00000 0.36911 0.00000 126 2PY -0.08281 -0.06762 0.00000 -0.00099 0.00000 127 2PZ 0.00000 0.00000 -0.28795 0.00000 -0.07065 128 3S 0.23868 0.03985 0.00000 2.19763 0.00000 129 3PX -0.31238 0.13347 0.00000 0.14138 0.00000 130 3PY 0.27083 -0.26226 0.00000 1.91758 0.00000 131 3PZ 0.00000 0.00000 0.12734 0.00000 0.12812 132 4XX -0.01037 -0.05118 0.00000 0.00849 0.00000 133 4YY 0.01356 -0.03828 0.00000 0.00622 0.00000 134 4ZZ -0.00933 0.01827 0.00000 0.00150 0.00000 135 4XY -0.00972 0.00376 0.00000 -0.02475 0.00000 136 4XZ 0.00000 0.00000 0.01910 0.00000 0.00205 137 4YZ 0.00000 0.00000 -0.02146 0.00000 -0.02092 138 11 C 1S 0.00424 0.00948 0.00000 0.02177 0.00000 139 2S -0.04228 -0.38659 0.00000 -0.12351 0.00000 140 2PX -0.03463 -0.09867 0.00000 0.03504 0.00000 141 2PY -0.13275 -0.08448 0.00000 -0.14480 0.00000 142 2PZ 0.00000 0.00000 -0.65686 0.00000 0.04462 143 3S -0.14317 0.63061 0.00000 -2.56289 0.00000 144 3PX -0.15633 0.27789 0.00000 -1.45832 0.00000 145 3PY 0.93232 0.13914 0.00000 -1.48242 0.00000 146 3PZ 0.00000 0.00000 0.71235 0.00000 -0.03804 147 4XX 0.03215 -0.02157 0.00000 -0.04110 0.00000 148 4YY -0.02339 -0.03438 0.00000 -0.03361 0.00000 149 4ZZ -0.00931 0.00756 0.00000 0.01536 0.00000 150 4XY -0.00273 -0.01003 0.00000 0.03366 0.00000 151 4XZ 0.00000 0.00000 -0.02648 0.00000 -0.01733 152 4YZ 0.00000 0.00000 -0.00281 0.00000 -0.00117 153 12 H 1S 0.09868 -0.06464 0.00000 -0.02307 0.00000 154 2S 0.14865 0.08435 0.00000 -0.89543 0.00000 155 13 H 1S 0.10586 -0.09517 0.00000 -0.04764 0.00000 156 2S 0.09740 -0.18276 0.00000 0.80541 0.00000 157 14 C 1S 0.01420 0.00605 0.00000 0.00681 0.00000 158 2S -0.04483 -0.25391 0.00000 0.36114 0.00000 159 2PX -0.08400 0.14842 0.00000 -0.25078 0.00000 160 2PY 0.06095 -0.11608 0.00000 0.17397 0.00000 161 2PZ 0.00000 0.00000 0.31273 0.00000 -0.45782 162 3S -0.29001 0.56512 0.00000 -1.88204 0.00000 163 3PX 0.90491 -0.28313 0.00000 0.97400 0.00000 164 3PY -0.24739 0.23378 0.00000 -1.04038 0.00000 165 3PZ 0.00000 0.00000 -0.43059 0.00000 0.61177 166 4XX 0.04051 -0.00775 0.00000 0.01851 0.00000 167 4YY -0.04492 -0.02636 0.00000 0.02750 0.00000 168 4ZZ 0.00545 -0.00080 0.00000 0.00192 0.00000 169 4XY 0.01513 0.00726 0.00000 -0.00543 0.00000 170 4XZ 0.00000 0.00000 0.00516 0.00000 -0.00035 171 4YZ 0.00000 0.00000 0.00191 0.00000 -0.02265 172 15 O 1S 0.00907 0.00184 0.00000 -0.00764 0.00000 173 2S 0.03608 -0.00989 0.00000 0.02273 0.00000 174 2PX -0.11004 -0.00293 0.00000 -0.04569 0.00000 175 2PY 0.11347 -0.03493 0.00000 0.09182 0.00000 176 2PZ 0.00000 0.00000 0.03900 0.00000 -0.01588 177 3S -0.46458 -0.02859 0.00000 0.12974 0.00000 178 3PX 0.09365 0.04648 0.00000 -0.17789 0.00000 179 3PY 0.12657 -0.01275 0.00000 0.09664 0.00000 180 3PZ 0.00000 0.00000 0.03787 0.00000 -0.08101 181 4XX -0.00716 -0.00980 0.00000 0.01289 0.00000 182 4YY 0.01345 0.00558 0.00000 -0.00663 0.00000 183 4ZZ 0.02820 0.00388 0.00000 -0.00836 0.00000 184 4XY -0.01154 -0.00011 0.00000 -0.00556 0.00000 185 4XZ 0.00000 0.00000 -0.01972 0.00000 0.03333 186 4YZ 0.00000 0.00000 -0.00841 0.00000 0.00511 187 16 H 1S -0.17536 -0.04908 0.00000 0.00498 0.00000 188 2S 0.06649 0.01096 0.00000 -0.25363 0.00000 189 17 H 1S 0.04864 -0.10568 0.00000 -0.04459 0.00000 190 2S -0.21197 -0.33570 0.00000 1.08308 0.00000 191 18 H 1S -0.18562 -0.05206 0.00000 -0.14238 0.00000 192 2S 0.12497 -0.18267 0.00000 0.68021 0.00000 193 19 H 1S -0.11087 -0.06531 0.00000 0.02321 0.00000 194 2S -0.03448 0.02263 0.00000 -0.52631 0.00000 195 20 H 1S -0.17986 -0.03060 0.00000 -0.19233 0.00000 196 2S 0.27947 -0.13877 0.00000 0.49967 0.00000 76 77 78 79 80 V V V V V Eigenvalues -- 0.57836 0.58033 0.59713 0.60462 0.60715 1 1 C 1S 0.05129 -0.02013 -0.03684 0.02671 0.00000 2 2S -0.14097 -0.35516 -0.11531 -0.04501 0.00000 3 2PX 0.29463 -0.17188 -0.25331 -0.22191 0.00000 4 2PY 0.06863 0.07537 -0.07577 0.01490 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.54378 6 3S -1.73869 0.83718 -0.51989 -0.36513 0.00000 7 3PX -0.44580 0.72047 1.02629 0.40918 0.00000 8 3PY 1.51526 -0.40487 0.39845 0.50299 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.68190 10 4XX -0.00003 -0.05173 -0.08931 0.04045 0.00000 11 4YY -0.01251 -0.03895 -0.04553 -0.02172 0.00000 12 4ZZ -0.00703 0.02088 0.04710 -0.00985 0.00000 13 4XY 0.01207 0.00060 -0.01413 -0.00969 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00133 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02597 16 2 C 1S -0.07371 0.03181 0.02069 0.00175 0.00000 17 2S -0.14060 -0.38241 0.12640 -0.07215 0.00000 18 2PX 0.10766 -0.05550 -0.28018 0.13865 0.00000 19 2PY 0.00515 0.20523 -0.36627 0.25195 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01308 21 3S 1.98048 -0.33578 0.48701 0.75219 0.00000 22 3PX 1.09080 -0.19784 1.03522 0.18512 0.00000 23 3PY -0.89305 0.71608 0.83288 -0.44063 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00713 25 4XX -0.05261 -0.02522 0.06271 -0.01728 0.00000 26 4YY -0.05031 -0.02019 0.03834 0.03413 0.00000 27 4ZZ 0.04099 -0.00245 -0.03370 -0.00532 0.00000 28 4XY -0.00646 -0.00125 0.02260 0.03549 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01496 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03038 31 3 C 1S 0.05124 -0.05014 0.05661 -0.03119 0.00000 32 2S -0.25092 -0.20766 0.25477 -0.08715 0.00000 33 2PX -0.06447 0.01409 -0.20722 0.08081 0.00000 34 2PY -0.16935 0.03008 0.24724 0.11609 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.53728 36 3S -2.36224 1.20235 -0.92904 -0.51532 0.00000 37 3PX -1.76737 0.31502 -0.51439 -0.52534 0.00000 38 3PY -0.46057 0.77561 0.13183 -0.28750 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.66912 40 4XX -0.01881 -0.04643 0.08165 -0.04621 0.00000 41 4YY -0.01794 -0.06047 0.07502 -0.06349 0.00000 42 4ZZ -0.00168 0.03360 -0.05080 0.03734 0.00000 43 4XY 0.00057 0.00306 -0.01729 -0.00443 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.02601 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01363 46 4 C 1S -0.01216 0.00262 -0.00759 0.02873 0.00000 47 2S -0.19832 0.05876 0.07455 -0.16645 0.00000 48 2PX -0.08539 0.12742 -0.34827 0.30195 0.00000 49 2PY 0.19170 -0.37692 0.25919 0.27127 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.06785 51 3S 0.34227 -0.53540 -0.57525 -0.21751 0.00000 52 3PX -0.99833 -0.42872 -1.03546 -0.75384 0.00000 53 3PY 2.83539 -0.39621 0.55326 0.56432 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.05378 55 4XX -0.02991 0.01137 -0.02562 -0.00061 0.00000 56 4YY -0.03706 -0.01715 -0.00215 0.00822 0.00000 57 4ZZ 0.01505 0.00432 0.01232 -0.00974 0.00000 58 4XY -0.00518 -0.00164 0.02207 0.00868 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00803 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01838 61 5 C 1S -0.02235 -0.00080 -0.00658 0.02665 0.00000 62 2S -0.08113 -0.04786 -0.11962 0.10159 0.00000 63 2PX 0.21062 0.05562 0.05934 -0.02594 0.00000 64 2PY -0.04156 -0.29064 -0.26135 -0.31121 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00708 66 3S 0.05857 0.50150 0.81159 -0.11563 0.00000 67 3PX 1.90812 -0.57717 -0.07998 0.34831 0.00000 68 3PY -2.54414 -0.10572 -1.24260 -0.67790 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10719 70 4XX -0.02289 -0.00777 -0.02260 0.03706 0.00000 71 4YY -0.04718 0.01884 0.01571 0.04357 0.00000 72 4ZZ 0.02128 -0.00477 -0.00209 -0.02125 0.00000 73 4XY 0.00798 0.00272 -0.00229 0.01868 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00605 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02039 76 6 C 1S -0.02623 -0.01712 -0.02662 -0.05461 0.00000 77 2S -0.12570 -0.29083 -0.28243 0.04899 0.00000 78 2PX -0.04866 0.11951 0.18356 -0.13293 0.00000 79 2PY 0.15445 -0.19212 -0.26385 -0.12812 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05947 81 3S 2.80162 -0.14846 0.83172 0.79122 0.00000 82 3PX -1.45787 0.39068 -0.21223 -0.20750 0.00000 83 3PY -1.25952 -0.03194 -0.44833 -0.43776 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08455 85 4XX -0.00244 -0.04609 -0.03661 -0.04245 0.00000 86 4YY 0.01694 -0.06796 -0.06500 -0.04102 0.00000 87 4ZZ -0.00359 0.02940 0.02894 0.03819 0.00000 88 4XY -0.03281 0.01628 -0.00978 -0.01143 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.02169 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 91 7 H 1S -0.05318 -0.12826 -0.15977 -0.25805 0.00000 92 2S 0.81145 -0.18833 0.11043 0.26360 0.00000 93 8 C 1S 0.03278 0.02313 0.04176 0.01531 0.00000 94 2S 0.14068 0.16124 0.04315 0.20671 0.00000 95 2PX 0.16471 -0.00501 0.02302 -0.06897 0.00000 96 2PY -0.26360 -0.00875 0.00991 -0.10738 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.33834 98 3S -2.29609 -0.45922 -1.65879 -0.78834 0.00000 99 3PX 1.74546 0.09675 0.89740 0.65847 0.00000 100 3PY -0.16042 0.45019 0.74154 0.31669 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45434 102 4XX 0.03230 0.03007 0.04594 0.02104 0.00000 103 4YY -0.01032 0.03639 -0.00611 0.03425 0.00000 104 4ZZ -0.01132 -0.01695 -0.01924 -0.01163 0.00000 105 4XY 0.01077 -0.00094 0.01747 -0.00961 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02485 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01041 108 9 C 1S 0.00186 -0.01919 -0.02069 0.00691 0.00000 109 2S 0.30512 0.27948 0.09912 0.00305 0.00000 110 2PX -0.19143 -0.17481 0.02650 -0.07043 0.00000 111 2PY -0.14004 0.08650 0.01357 0.17243 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02762 113 3S 1.33765 -0.27457 1.14299 0.63290 0.00000 114 3PX -1.30006 0.00188 -0.77716 -0.70942 0.00000 115 3PY -0.09455 0.46754 1.01380 -0.03004 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.03041 117 4XX 0.07090 -0.00704 0.03187 0.00709 0.00000 118 4YY 0.08518 0.01580 0.01158 0.02540 0.00000 119 4ZZ -0.03940 0.00981 -0.00609 -0.01296 0.00000 120 4XY -0.02525 -0.00524 -0.00063 0.04436 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.01794 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.02024 123 10 C 1S 0.06957 0.01315 0.04098 -0.00037 0.00000 124 2S 0.20374 0.37267 -0.04449 -0.16443 0.00000 125 2PX 0.14914 -0.32945 0.15749 0.26989 0.00000 126 2PY -0.08962 0.09678 -0.05182 0.02755 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.61592 128 3S -2.18325 -0.26957 -1.44511 -0.54315 0.00000 129 3PX -0.71672 0.62106 0.37491 -0.60174 0.00000 130 3PY -1.27669 -0.04755 -1.13571 -0.68824 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.76356 132 4XX 0.03999 0.07321 -0.00171 -0.00149 0.00000 133 4YY 0.07011 0.03527 0.01068 -0.07651 0.00000 134 4ZZ -0.03904 -0.02607 -0.01050 0.02420 0.00000 135 4XY -0.00595 0.00803 -0.01280 -0.01372 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00371 137 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02059 138 11 C 1S -0.05974 0.04029 -0.05207 -0.06191 0.00000 139 2S 0.01124 0.35076 -0.04548 -0.21648 0.00000 140 2PX 0.16600 0.11243 0.06725 0.04729 0.00000 141 2PY -0.12252 -0.19407 -0.05625 0.15600 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04578 143 3S 2.47402 -0.58210 1.69281 1.11206 0.00000 144 3PX 0.98488 -0.07122 1.23707 0.35726 0.00000 145 3PY 1.64482 -0.01597 0.27268 0.39115 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11213 147 4XX -0.01594 0.06148 -0.03133 -0.08306 0.00000 148 4YY -0.01423 0.08605 -0.02869 -0.06865 0.00000 149 4ZZ 0.01539 -0.04037 0.02516 0.05408 0.00000 150 4XY 0.01414 -0.02491 -0.01036 -0.03349 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01642 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00549 153 12 H 1S -0.04905 0.16469 -0.13139 -0.43862 0.00000 154 2S 0.64336 0.07764 0.55706 0.29410 0.00000 155 13 H 1S 0.28310 0.10682 0.09670 -0.26039 0.00000 156 2S -0.49802 0.07978 -0.48082 -0.17946 0.00000 157 14 C 1S 0.00687 -0.01849 -0.00443 -0.02222 0.00000 158 2S 0.19489 -0.04220 0.06806 -0.03378 0.00000 159 2PX -0.30309 0.10910 0.05423 0.11160 0.00000 160 2PY 0.12239 0.03272 0.07149 0.04087 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.20573 162 3S 0.01770 0.56795 0.46792 0.49998 0.00000 163 3PX 0.36780 -0.14756 -0.22176 -0.29170 0.00000 164 3PY 0.08556 0.09405 -0.01956 0.28955 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.27206 166 4XX 0.03782 -0.01028 -0.01100 -0.03511 0.00000 167 4YY 0.01708 -0.02390 0.02113 -0.00700 0.00000 168 4ZZ -0.00751 0.01286 0.00036 0.01404 0.00000 169 4XY 0.01043 -0.00022 -0.02167 0.00472 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00046 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00507 172 15 O 1S -0.00477 0.01222 0.00335 0.00793 0.00000 173 2S 0.04306 -0.03901 0.00842 -0.02968 0.00000 174 2PX -0.05291 0.02478 0.04914 0.05629 0.00000 175 2PY 0.02031 0.04358 0.05078 0.00011 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.07632 177 3S -0.16840 -0.12671 -0.01259 -0.04189 0.00000 178 3PX -0.02691 0.13540 0.01910 0.08421 0.00000 179 3PY -0.00088 0.01102 -0.00346 -0.02932 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01354 181 4XX -0.00403 -0.00058 0.02287 0.01288 0.00000 182 4YY 0.00188 -0.00627 0.00104 -0.00933 0.00000 183 4ZZ 0.01045 0.00251 0.00083 -0.00121 0.00000 184 4XY -0.02039 0.00976 0.00917 0.01181 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00897 186 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00897 187 16 H 1S 0.03550 -0.09305 0.05090 -0.02229 0.00000 188 2S 0.16547 -0.01457 -0.08712 0.08575 0.00000 189 17 H 1S 0.11050 0.08729 0.17401 -0.02053 0.00000 190 2S -0.62243 -0.14984 -0.53057 -0.27662 0.00000 191 18 H 1S -0.00992 -0.16766 0.26345 -0.26808 0.00000 192 2S -0.79335 0.25020 -0.12750 -0.22230 0.00000 193 19 H 1S -0.25917 0.00152 0.15726 -0.09540 0.00000 194 2S 0.53643 -0.32886 0.16570 0.21297 0.00000 195 20 H 1S 0.05579 -0.12896 -0.20130 -0.03285 0.00000 196 2S -0.58123 0.06671 -0.14422 -0.15411 0.00000 81 82 83 84 85 V V V V V Eigenvalues -- 0.61244 0.61747 0.63149 0.63263 0.66740 1 1 C 1S -0.05165 0.02187 0.00000 -0.02152 0.00000 2 2S -0.36164 -0.12895 0.00000 0.09129 0.00000 3 2PX 0.35731 -0.32920 0.00000 0.09687 0.00000 4 2PY -0.04184 0.04691 0.00000 -0.04500 0.00000 5 2PZ 0.00000 0.00000 0.14625 0.00000 -0.60894 6 3S 0.57357 -0.56485 0.00000 0.82342 0.00000 7 3PX -0.46522 -0.74296 0.00000 0.79569 0.00000 8 3PY -0.04159 0.58723 0.00000 -0.66570 0.00000 9 3PZ 0.00000 0.00000 -0.24838 0.00000 1.08581 10 4XX -0.08309 0.02211 0.00000 0.01720 0.00000 11 4YY -0.10931 -0.03325 0.00000 -0.00529 0.00000 12 4ZZ 0.05814 -0.00133 0.00000 0.00354 0.00000 13 4XY 0.01596 -0.02415 0.00000 0.01009 0.00000 14 4XZ 0.00000 0.00000 0.03083 0.00000 0.00666 15 4YZ 0.00000 0.00000 -0.00586 0.00000 0.01526 16 2 C 1S -0.05270 -0.00941 0.00000 0.01631 0.00000 17 2S -0.36056 0.12323 0.00000 -0.00398 0.00000 18 2PX -0.15174 -0.02100 0.00000 0.06853 0.00000 19 2PY -0.33130 -0.12380 0.00000 0.07623 0.00000 20 2PZ 0.00000 0.00000 -0.62744 0.00000 0.23828 21 3S 0.39695 0.75772 0.00000 -0.71981 0.00000 22 3PX 0.02608 -0.13167 0.00000 -0.18622 0.00000 23 3PY 0.21965 -1.18575 0.00000 0.94396 0.00000 24 3PZ 0.00000 0.00000 0.94858 0.00000 -0.49993 25 4XX -0.09210 0.02490 0.00000 -0.02040 0.00000 26 4YY -0.11087 0.01274 0.00000 0.01433 0.00000 27 4ZZ 0.06198 -0.00676 0.00000 0.00070 0.00000 28 4XY 0.01830 0.01429 0.00000 0.01930 0.00000 29 4XZ 0.00000 0.00000 -0.01846 0.00000 -0.01123 30 4YZ 0.00000 0.00000 0.00653 0.00000 -0.01117 31 3 C 1S 0.01858 0.02159 0.00000 -0.03010 0.00000 32 2S -0.09464 0.26922 0.00000 -0.08590 0.00000 33 2PX 0.15026 0.19363 0.00000 -0.08235 0.00000 34 2PY -0.37541 -0.15090 0.00000 0.14905 0.00000 35 2PZ 0.00000 0.00000 0.20130 0.00000 0.18962 36 3S 0.17577 -1.04084 0.00000 0.95206 0.00000 37 3PX -0.10009 -0.19196 0.00000 0.35455 0.00000 38 3PY 0.19169 -1.21797 0.00000 0.76514 0.00000 39 3PZ 0.00000 0.00000 -0.48093 0.00000 -0.20486 40 4XX -0.02610 0.03597 0.00000 -0.04637 0.00000 41 4YY 0.04781 0.03554 0.00000 -0.00757 0.00000 42 4ZZ -0.01064 -0.01669 0.00000 0.02181 0.00000 43 4XY -0.00785 0.01373 0.00000 -0.02763 0.00000 44 4XZ 0.00000 0.00000 -0.00415 0.00000 0.00513 45 4YZ 0.00000 0.00000 -0.01367 0.00000 0.00682 46 4 C 1S 0.02698 0.01912 0.00000 0.00132 0.00000 47 2S 0.20678 0.21284 0.00000 -0.09735 0.00000 48 2PX 0.10992 0.03878 0.00000 0.00442 0.00000 49 2PY 0.15826 0.01031 0.00000 -0.02004 0.00000 50 2PZ 0.00000 0.00000 -0.00821 0.00000 -0.26064 51 3S 0.11694 0.56909 0.00000 -0.64051 0.00000 52 3PX 0.13640 1.43711 0.00000 -0.84761 0.00000 53 3PY -0.37387 0.88518 0.00000 -0.75487 0.00000 54 3PZ 0.00000 0.00000 0.14976 0.00000 0.31250 55 4XX 0.06351 0.06401 0.00000 -0.01560 0.00000 56 4YY 0.06193 0.06658 0.00000 -0.03850 0.00000 57 4ZZ -0.03607 -0.03391 0.00000 0.01444 0.00000 58 4XY -0.00173 -0.00349 0.00000 0.01176 0.00000 59 4XZ 0.00000 0.00000 0.00733 0.00000 -0.00496 60 4YZ 0.00000 0.00000 -0.01261 0.00000 0.00724 61 5 C 1S 0.02922 0.00459 0.00000 0.01657 0.00000 62 2S 0.20531 -0.30056 0.00000 -0.10465 0.00000 63 2PX -0.19726 -0.20863 0.00000 -0.30357 0.00000 64 2PY 0.03431 -0.11209 0.00000 0.13947 0.00000 65 2PZ 0.00000 0.00000 -0.18154 0.00000 0.12103 66 3S -0.14842 -0.67704 0.00000 0.82635 0.00000 67 3PX 0.20124 1.71097 0.00000 -0.87175 0.00000 68 3PY 0.38499 0.79327 0.00000 -0.32330 0.00000 69 3PZ 0.00000 0.00000 0.29290 0.00000 -0.07074 70 4XX 0.05624 -0.04039 0.00000 0.02818 0.00000 71 4YY 0.05738 -0.06887 0.00000 0.01645 0.00000 72 4ZZ -0.03233 0.02282 0.00000 -0.01811 0.00000 73 4XY 0.00172 0.00836 0.00000 -0.03164 0.00000 74 4XZ 0.00000 0.00000 -0.01488 0.00000 -0.00951 75 4YZ 0.00000 0.00000 0.01840 0.00000 0.01430 76 6 C 1S 0.02188 -0.05741 0.00000 0.02826 0.00000 77 2S -0.08020 -0.29774 0.00000 0.10037 0.00000 78 2PX 0.20562 -0.16628 0.00000 0.02503 0.00000 79 2PY -0.27815 0.23208 0.00000 -0.12869 0.00000 80 2PZ 0.00000 0.00000 0.50632 0.00000 0.43081 81 3S -0.16433 1.16352 0.00000 -1.06789 0.00000 82 3PX -0.05737 -0.91114 0.00000 1.04366 0.00000 83 3PY 0.50962 0.32043 0.00000 -0.20796 0.00000 84 3PZ 0.00000 0.00000 -0.65001 0.00000 -0.78539 85 4XX 0.01707 -0.09458 0.00000 0.02728 0.00000 86 4YY 0.00575 -0.06137 0.00000 0.01818 0.00000 87 4ZZ -0.01103 0.04894 0.00000 -0.01531 0.00000 88 4XY -0.04154 -0.01224 0.00000 0.01082 0.00000 89 4XZ 0.00000 0.00000 -0.02634 0.00000 0.00745 90 4YZ 0.00000 0.00000 -0.00791 0.00000 -0.01623 91 7 H 1S -0.04015 -0.36343 0.00000 0.07548 0.00000 92 2S -0.04321 0.33094 0.00000 -0.38883 0.00000 93 8 C 1S -0.01806 -0.04382 0.00000 -0.03993 0.00000 94 2S 0.06512 -0.32504 0.00000 -0.18135 0.00000 95 2PX -0.13409 0.05432 0.00000 -0.28237 0.00000 96 2PY 0.10663 -0.15174 0.00000 0.19873 0.00000 97 2PZ 0.00000 0.00000 -0.31728 0.00000 -0.16436 98 3S 0.18620 0.86838 0.00000 0.03772 0.00000 99 3PX -0.05950 0.05862 0.00000 0.27279 0.00000 100 3PY -0.18155 -0.84390 0.00000 0.39552 0.00000 101 3PZ 0.00000 0.00000 0.21611 0.00000 0.08265 102 4XX -0.01262 -0.09005 0.00000 -0.05811 0.00000 103 4YY -0.00303 -0.05259 0.00000 -0.07923 0.00000 104 4ZZ 0.00807 0.04055 0.00000 0.04089 0.00000 105 4XY 0.01155 -0.02637 0.00000 0.00836 0.00000 106 4XZ 0.00000 0.00000 0.00454 0.00000 0.00177 107 4YZ 0.00000 0.00000 0.00220 0.00000 -0.00408 108 9 C 1S -0.00276 0.01881 0.00000 -0.00513 0.00000 109 2S -0.12090 -0.08874 0.00000 0.08132 0.00000 110 2PX 0.08008 -0.19160 0.00000 -0.10787 0.00000 111 2PY 0.00065 -0.17851 0.00000 -0.38659 0.00000 112 2PZ 0.00000 0.00000 -0.32588 0.00000 -0.31024 113 3S -0.12462 -0.53489 0.00000 -0.26813 0.00000 114 3PX -0.06748 -0.26732 0.00000 0.00313 0.00000 115 3PY -0.08632 -0.76349 0.00000 1.34895 0.00000 116 3PZ 0.00000 0.00000 0.47120 0.00000 0.61689 117 4XX -0.02382 -0.01490 0.00000 0.02409 0.00000 118 4YY -0.02083 0.01064 0.00000 -0.01558 0.00000 119 4ZZ 0.00886 -0.00473 0.00000 0.00607 0.00000 120 4XY 0.00616 0.02006 0.00000 0.02726 0.00000 121 4XZ 0.00000 0.00000 0.00698 0.00000 -0.01984 122 4YZ 0.00000 0.00000 -0.00873 0.00000 0.00034 123 10 C 1S -0.01941 0.00379 0.00000 0.05254 0.00000 124 2S -0.10929 0.17331 0.00000 0.18990 0.00000 125 2PX 0.00085 -0.01099 0.00000 0.24138 0.00000 126 2PY -0.01128 0.02141 0.00000 -0.07017 0.00000 127 2PZ 0.00000 0.00000 -0.11006 0.00000 0.52827 128 3S 0.40610 0.12161 0.00000 -0.55493 0.00000 129 3PX -0.16289 -0.89736 0.00000 0.40172 0.00000 130 3PY 0.22387 0.19170 0.00000 -0.32591 0.00000 131 3PZ 0.00000 0.00000 0.11254 0.00000 -0.94019 132 4XX -0.02807 0.02413 0.00000 0.08985 0.00000 133 4YY -0.02309 0.03190 0.00000 0.05197 0.00000 134 4ZZ 0.01476 -0.01252 0.00000 -0.04321 0.00000 135 4XY -0.00321 0.01385 0.00000 -0.00952 0.00000 136 4XZ 0.00000 0.00000 -0.02153 0.00000 0.00145 137 4YZ 0.00000 0.00000 0.02003 0.00000 0.02526 138 11 C 1S -0.00373 0.00907 0.00000 -0.02614 0.00000 139 2S 0.06635 0.27701 0.00000 0.07470 0.00000 140 2PX -0.05456 0.01953 0.00000 0.22632 0.00000 141 2PY 0.21465 0.19963 0.00000 -0.28069 0.00000 142 2PZ 0.00000 0.00000 0.32789 0.00000 -0.22412 143 3S -0.51707 -0.50415 0.00000 0.19755 0.00000 144 3PX -0.22422 -0.74910 0.00000 0.38704 0.00000 145 3PY -0.26967 0.39883 0.00000 -0.15375 0.00000 146 3PZ 0.00000 0.00000 -0.48063 0.00000 0.42520 147 4XX 0.01130 0.04088 0.00000 -0.03108 0.00000 148 4YY -0.02251 0.02889 0.00000 -0.00065 0.00000 149 4ZZ 0.00467 -0.01465 0.00000 0.01577 0.00000 150 4XY 0.00795 0.01665 0.00000 0.01830 0.00000 151 4XZ 0.00000 0.00000 0.02946 0.00000 0.01945 152 4YZ 0.00000 0.00000 0.01427 0.00000 -0.01084 153 12 H 1S 0.00743 0.11106 0.00000 -0.09760 0.00000 154 2S -0.12940 -0.23814 0.00000 0.16203 0.00000 155 13 H 1S -0.08141 0.05469 0.00000 0.23784 0.00000 156 2S 0.05754 0.04128 0.00000 -0.14936 0.00000 157 14 C 1S 0.00339 0.00702 0.00000 0.00099 0.00000 158 2S -0.06746 -0.06039 0.00000 0.18670 0.00000 159 2PX 0.05411 -0.13512 0.00000 0.21532 0.00000 160 2PY -0.04319 -0.11588 0.00000 -0.07781 0.00000 161 2PZ 0.00000 0.00000 0.28205 0.00000 -0.07309 162 3S 0.07778 -0.13731 0.00000 -0.06732 0.00000 163 3PX -0.11248 -0.05511 0.00000 -0.84000 0.00000 164 3PY 0.08720 0.47183 0.00000 0.21405 0.00000 165 3PZ 0.00000 0.00000 -0.51207 0.00000 -0.05767 166 4XX -0.00163 0.01455 0.00000 -0.03400 0.00000 167 4YY -0.00181 0.00242 0.00000 0.08992 0.00000 168 4ZZ -0.00285 -0.01112 0.00000 -0.01640 0.00000 169 4XY -0.00273 0.02761 0.00000 -0.05445 0.00000 170 4XZ 0.00000 0.00000 0.00466 0.00000 0.00805 171 4YZ 0.00000 0.00000 0.01428 0.00000 0.00869 172 15 O 1S -0.00050 -0.00852 0.00000 -0.00191 0.00000 173 2S -0.00185 -0.00014 0.00000 -0.05768 0.00000 174 2PX 0.00118 -0.02913 0.00000 0.19948 0.00000 175 2PY -0.02552 -0.13235 0.00000 -0.12262 0.00000 176 2PZ 0.00000 0.00000 0.03215 0.00000 -0.06389 177 3S 0.02465 0.05184 0.00000 0.47623 0.00000 178 3PX 0.00358 -0.04505 0.00000 -0.12134 0.00000 179 3PY -0.00492 -0.06352 0.00000 -0.06667 0.00000 180 3PZ 0.00000 0.00000 0.06044 0.00000 0.06639 181 4XX -0.00266 -0.02766 0.00000 0.03153 0.00000 182 4YY 0.00256 -0.00163 0.00000 -0.00907 0.00000 183 4ZZ -0.00100 -0.00182 0.00000 -0.04296 0.00000 184 4XY 0.00121 -0.02120 0.00000 0.01392 0.00000 185 4XZ 0.00000 0.00000 -0.02322 0.00000 -0.00311 186 4YZ 0.00000 0.00000 0.00160 0.00000 0.01079 187 16 H 1S 0.01166 0.07776 0.00000 0.36205 0.00000 188 2S 0.01973 0.27711 0.00000 -0.05778 0.00000 189 17 H 1S -0.03000 -0.38327 0.00000 -0.21098 0.00000 190 2S 0.08562 0.17733 0.00000 -0.17603 0.00000 191 18 H 1S -0.04059 0.11600 0.00000 -0.21255 0.00000 192 2S 0.02483 -0.29544 0.00000 0.38303 0.00000 193 19 H 1S -0.38723 -0.00898 0.00000 -0.03690 0.00000 194 2S 0.00882 0.21776 0.00000 -0.18595 0.00000 195 20 H 1S -0.37781 -0.05026 0.00000 -0.07384 0.00000 196 2S 0.05772 -0.17090 0.00000 0.30799 0.00000 86 87 88 89 90 V V V V V Eigenvalues -- 0.67846 0.70232 0.71461 0.76840 0.79823 1 1 C 1S 0.00000 -0.00610 0.00000 0.00000 -0.00856 2 2S 0.00000 -0.04528 0.00000 0.00000 -0.03294 3 2PX 0.00000 -0.04028 0.00000 0.00000 -0.03877 4 2PY 0.00000 0.02902 0.00000 0.00000 0.22533 5 2PZ 0.09957 0.00000 -0.19142 0.29849 0.00000 6 3S 0.00000 0.57330 0.00000 0.00000 1.41439 7 3PX 0.00000 0.71320 0.00000 0.00000 0.37464 8 3PY 0.00000 -0.40015 0.00000 0.00000 -1.42623 9 3PZ -0.00001 0.00000 0.43266 -0.82446 0.00000 10 4XX 0.00000 -0.00315 0.00000 0.00000 0.03485 11 4YY 0.00000 0.00413 0.00000 0.00000 -0.00142 12 4ZZ 0.00000 -0.00066 0.00000 0.00000 -0.00733 13 4XY 0.00000 -0.00588 0.00000 0.00000 -0.02708 14 4XZ -0.00621 0.00000 -0.00016 -0.00100 0.00000 15 4YZ -0.03719 0.00000 0.00442 -0.00330 0.00000 16 2 C 1S 0.00000 0.00723 0.00000 0.00000 -0.00463 17 2S 0.00000 0.01231 0.00000 0.00000 0.07608 18 2PX 0.00000 0.01648 0.00000 0.00000 0.03585 19 2PY 0.00000 -0.01168 0.00000 0.00000 -0.05862 20 2PZ 0.29265 0.00000 0.36707 -0.24013 0.00000 21 3S 0.00000 -0.42541 0.00000 0.00000 -0.80388 22 3PX 0.00000 -0.01000 0.00000 0.00000 -0.55196 23 3PY 0.00000 0.72929 0.00000 0.00000 0.44724 24 3PZ -0.37785 0.00000 -0.83605 0.68023 0.00000 25 4XX 0.00000 -0.00785 0.00000 0.00000 -0.03200 26 4YY 0.00000 0.00621 0.00000 0.00000 0.00264 27 4ZZ 0.00000 0.00056 0.00000 0.00000 0.01488 28 4XY 0.00000 0.01047 0.00000 0.00000 0.01887 29 4XZ 0.03618 0.00000 0.00189 -0.00442 0.00000 30 4YZ -0.01715 0.00000 0.00375 -0.00238 0.00000 31 3 C 1S 0.00000 -0.01702 0.00000 0.00000 0.00495 32 2S 0.00000 -0.01027 0.00000 0.00000 -0.01111 33 2PX 0.00000 -0.09088 0.00000 0.00000 -0.01638 34 2PY 0.00000 0.03339 0.00000 0.00000 -0.02005 35 2PZ -0.01315 0.00000 -0.53921 0.24141 0.00000 36 3S 0.00000 0.31629 0.00000 0.00000 0.94794 37 3PX 0.00000 0.31781 0.00000 0.00000 0.54732 38 3PY 0.00000 0.70745 0.00000 0.00000 0.18856 39 3PZ -0.11517 0.00000 1.00320 -0.57378 0.00000 40 4XX 0.00000 -0.03601 0.00000 0.00000 0.01081 41 4YY 0.00000 0.01039 0.00000 0.00000 0.02137 42 4ZZ 0.00000 0.01476 0.00000 0.00000 -0.01386 43 4XY 0.00000 -0.01615 0.00000 0.00000 -0.00725 44 4XZ 0.00752 0.00000 -0.02079 0.00436 0.00000 45 4YZ 0.03643 0.00000 0.00283 -0.00396 0.00000 46 4 C 1S 0.00000 0.00299 0.00000 0.00000 -0.00102 47 2S 0.00000 -0.01221 0.00000 0.00000 -0.02952 48 2PX 0.00000 0.00277 0.00000 0.00000 -0.07945 49 2PY 0.00000 -0.06865 0.00000 0.00000 0.07335 50 2PZ -0.60349 0.00000 0.18217 -0.06706 0.00000 51 3S 0.00000 -0.60004 0.00000 0.00000 -0.90717 52 3PX 0.00000 -1.14046 0.00000 0.00000 0.24851 53 3PY 0.00000 -0.62949 0.00000 0.00000 -0.97045 54 3PZ 0.87385 0.00000 -0.26109 0.23119 0.00000 55 4XX 0.00000 0.00488 0.00000 0.00000 -0.01826 56 4YY 0.00000 -0.03300 0.00000 0.00000 -0.01115 57 4ZZ 0.00000 0.00653 0.00000 0.00000 0.00861 58 4XY 0.00000 0.02478 0.00000 0.00000 -0.02558 59 4XZ -0.00370 0.00000 0.02421 -0.00368 0.00000 60 4YZ -0.01794 0.00000 -0.02956 0.01482 0.00000 61 5 C 1S 0.00000 0.00453 0.00000 0.00000 0.00159 62 2S 0.00000 0.03940 0.00000 0.00000 -0.05254 63 2PX 0.00000 -0.16908 0.00000 0.00000 0.09893 64 2PY 0.00000 -0.08666 0.00000 0.00000 0.04821 65 2PZ -0.50529 0.00000 0.34970 0.25097 0.00000 66 3S 0.00000 0.86911 0.00000 0.00000 0.64490 67 3PX 0.00000 -0.74573 0.00000 0.00000 -1.48682 68 3PY 0.00000 -0.54809 0.00000 0.00000 0.35653 69 3PZ 0.74981 0.00000 -0.46997 -0.46193 0.00000 70 4XX 0.00000 0.04641 0.00000 0.00000 -0.01034 71 4YY 0.00000 0.01016 0.00000 0.00000 0.02141 72 4ZZ 0.00000 -0.02089 0.00000 0.00000 -0.00853 73 4XY 0.00000 -0.01719 0.00000 0.00000 -0.02946 74 4XZ 0.01380 0.00000 -0.01283 0.00660 0.00000 75 4YZ -0.00233 0.00000 -0.00376 -0.03350 0.00000 76 6 C 1S 0.00000 -0.00013 0.00000 0.00000 0.01888 77 2S 0.00000 -0.02620 0.00000 0.00000 -0.16759 78 2PX 0.00000 -0.06516 0.00000 0.00000 -0.42755 79 2PY 0.00000 -0.09256 0.00000 0.00000 -0.08987 80 2PZ 0.07346 0.00000 -0.05399 -0.44272 0.00000 81 3S 0.00000 -0.31377 0.00000 0.00000 -0.83953 82 3PX 0.00000 0.77680 0.00000 0.00000 2.09555 83 3PY 0.00000 -0.33497 0.00000 0.00000 0.42957 84 3PZ -0.28540 0.00000 0.08319 0.95580 0.00000 85 4XX 0.00000 0.00083 0.00000 0.00000 -0.02476 86 4YY 0.00000 -0.01790 0.00000 0.00000 -0.01729 87 4ZZ 0.00000 -0.00078 0.00000 0.00000 -0.01594 88 4XY 0.00000 0.02902 0.00000 0.00000 0.03589 89 4XZ -0.03201 0.00000 0.00901 0.00226 0.00000 90 4YZ 0.00898 0.00000 -0.00018 0.01760 0.00000 91 7 H 1S 0.00000 0.04891 0.00000 0.00000 0.15209 92 2S 0.00000 -0.31499 0.00000 0.00000 -1.19041 93 8 C 1S 0.00000 0.01918 0.00000 0.00000 0.02307 94 2S 0.00000 -0.05678 0.00000 0.00000 -0.01015 95 2PX 0.00000 -0.17151 0.00000 0.00000 -0.22390 96 2PY 0.00000 0.32143 0.00000 0.00000 -0.20976 97 2PZ 0.44213 0.00000 -0.10814 0.36157 0.00000 98 3S 0.00000 -0.01616 0.00000 0.00000 1.78615 99 3PX 0.00000 0.54599 0.00000 0.00000 0.73186 100 3PY 0.00000 0.24411 0.00000 0.00000 0.50739 101 3PZ -0.85380 0.00000 0.08082 -0.79142 0.00000 102 4XX 0.00000 -0.02525 0.00000 0.00000 0.04330 103 4YY 0.00000 0.05211 0.00000 0.00000 0.04543 104 4ZZ 0.00000 -0.02224 0.00000 0.00000 -0.05202 105 4XY 0.00000 0.00180 0.00000 0.00000 -0.00248 106 4XZ -0.01623 0.00000 -0.00144 -0.01932 0.00000 107 4YZ -0.02065 0.00000 0.02183 0.00556 0.00000 108 9 C 1S 0.00000 -0.00627 0.00000 0.00000 0.01327 109 2S 0.00000 -0.03734 0.00000 0.00000 0.31342 110 2PX 0.00000 0.00525 0.00000 0.00000 0.30262 111 2PY 0.00000 0.37099 0.00000 0.00000 0.05649 112 2PZ -0.15715 0.00000 -0.50132 -0.69638 0.00000 113 3S 0.00000 0.56602 0.00000 0.00000 -1.00497 114 3PX 0.00000 -0.16566 0.00000 0.00000 -2.39977 115 3PY 0.00000 -0.00482 0.00000 0.00000 -0.88133 116 3PZ 0.36902 0.00000 0.77133 1.52171 0.00000 117 4XX 0.00000 0.02960 0.00000 0.00000 -0.02283 118 4YY 0.00000 -0.03091 0.00000 0.00000 0.06426 119 4ZZ 0.00000 -0.00636 0.00000 0.00000 -0.00187 120 4XY 0.00000 -0.02826 0.00000 0.00000 0.01810 121 4XZ -0.01762 0.00000 0.02545 -0.00272 0.00000 122 4YZ 0.01616 0.00000 -0.01225 0.00984 0.00000 123 10 C 1S 0.00000 0.00903 0.00000 0.00000 -0.01091 124 2S 0.00000 -0.00047 0.00000 0.00000 0.31549 125 2PX 0.00000 0.15640 0.00000 0.00000 0.07072 126 2PY 0.00000 0.07261 0.00000 0.00000 -0.28176 127 2PZ -0.01223 0.00000 -0.24202 0.27014 0.00000 128 3S 0.00000 -1.17186 0.00000 0.00000 -1.46532 129 3PX 0.00000 0.71431 0.00000 0.00000 -0.95446 130 3PY 0.00000 -0.63801 0.00000 0.00000 0.39117 131 3PZ 0.12072 0.00000 0.27757 -0.87215 0.00000 132 4XX 0.00000 -0.04491 0.00000 0.00000 0.00851 133 4YY 0.00000 0.02879 0.00000 0.00000 0.01015 134 4ZZ 0.00000 -0.00065 0.00000 0.00000 0.02393 135 4XY 0.00000 -0.00102 0.00000 0.00000 -0.03218 136 4XZ -0.00745 0.00000 -0.01828 0.00396 0.00000 137 4YZ 0.02110 0.00000 -0.00988 0.01323 0.00000 138 11 C 1S 0.00000 -0.02161 0.00000 0.00000 0.01042 139 2S 0.00000 -0.06199 0.00000 0.00000 -0.06864 140 2PX 0.00000 -0.02282 0.00000 0.00000 0.09877 141 2PY 0.00000 -0.18263 0.00000 0.00000 0.03046 142 2PZ 0.47705 0.00000 0.39615 -0.21159 0.00000 143 3S 0.00000 0.76793 0.00000 0.00000 -0.67985 144 3PX 0.00000 1.17526 0.00000 0.00000 -0.58423 145 3PY 0.00000 -0.40926 0.00000 0.00000 -0.16327 146 3PZ -0.86818 0.00000 -0.54520 0.46629 0.00000 147 4XX 0.00000 -0.01149 0.00000 0.00000 0.00611 148 4YY 0.00000 -0.00408 0.00000 0.00000 -0.01807 149 4ZZ 0.00000 0.00865 0.00000 0.00000 -0.00666 150 4XY 0.00000 -0.00226 0.00000 0.00000 0.02883 151 4XZ 0.02774 0.00000 -0.00357 0.00194 0.00000 152 4YZ 0.00430 0.00000 0.02643 0.00437 0.00000 153 12 H 1S 0.00000 -0.06813 0.00000 0.00000 0.14314 154 2S 0.00000 0.36956 0.00000 0.00000 -0.44465 155 13 H 1S 0.00000 0.13348 0.00000 0.00000 -0.09573 156 2S 0.00000 -0.27853 0.00000 0.00000 0.43008 157 14 C 1S 0.00000 0.04939 0.00000 0.00000 -0.01412 158 2S 0.00000 -0.49127 0.00000 0.00000 0.28757 159 2PX 0.00000 -0.78755 0.00000 0.00000 0.13695 160 2PY 0.00000 -0.31920 0.00000 0.00000 -0.68320 161 2PZ -0.08446 0.00000 0.26625 0.02647 0.00000 162 3S 0.00000 0.16785 0.00000 0.00000 0.61683 163 3PX 0.00000 0.79258 0.00000 0.00000 -0.29410 164 3PY 0.00000 0.24176 0.00000 0.00000 2.88283 165 3PZ 0.05019 0.00000 -0.59633 -0.42126 0.00000 166 4XX 0.00000 0.06108 0.00000 0.00000 0.10057 167 4YY 0.00000 -0.01219 0.00000 0.00000 -0.04813 168 4ZZ 0.00000 -0.05951 0.00000 0.00000 0.03167 169 4XY 0.00000 0.08938 0.00000 0.00000 -0.01391 170 4XZ 0.00367 0.00000 0.00030 0.00174 0.00000 171 4YZ -0.01903 0.00000 0.02393 0.02170 0.00000 172 15 O 1S 0.00000 -0.03945 0.00000 0.00000 0.01597 173 2S 0.00000 0.12201 0.00000 0.00000 -0.01279 174 2PX 0.00000 -0.29743 0.00000 0.00000 -0.06992 175 2PY 0.00000 -0.14142 0.00000 0.00000 -0.04228 176 2PZ 0.03919 0.00000 0.08692 0.05060 0.00000 177 3S 0.00000 -0.20095 0.00000 0.00000 -0.66726 178 3PX 0.00000 -0.24703 0.00000 0.00000 0.45999 179 3PY 0.00000 -0.09072 0.00000 0.00000 -0.15521 180 3PZ -0.03763 0.00000 0.02957 0.03669 0.00000 181 4XX 0.00000 -0.12310 0.00000 0.00000 -0.07119 182 4YY 0.00000 0.01882 0.00000 0.00000 0.01743 183 4ZZ 0.00000 0.05319 0.00000 0.00000 0.03188 184 4XY 0.00000 -0.09657 0.00000 0.00000 0.04789 185 4XZ 0.00880 0.00000 -0.02335 -0.00987 0.00000 186 4YZ -0.00296 0.00000 0.00833 0.01744 0.00000 187 16 H 1S 0.00000 0.01813 0.00000 0.00000 -0.31200 188 2S 0.00000 -0.01398 0.00000 0.00000 2.00103 189 17 H 1S 0.00000 -0.07234 0.00000 0.00000 0.18451 190 2S 0.00000 -0.35863 0.00000 0.00000 -0.99330 191 18 H 1S 0.00000 -0.12373 0.00000 0.00000 0.01939 192 2S 0.00000 0.44338 0.00000 0.00000 0.16673 193 19 H 1S 0.00000 0.01246 0.00000 0.00000 -0.07776 194 2S 0.00000 -0.12321 0.00000 0.00000 -0.12913 195 20 H 1S 0.00000 -0.01454 0.00000 0.00000 -0.10826 196 2S 0.00000 0.11617 0.00000 0.00000 0.68273 91 92 93 94 95 V V V V V Eigenvalues -- 0.81071 0.81473 0.82615 0.82721 0.82746 1 1 C 1S -0.00155 0.00042 0.00362 0.00000 0.03474 2 2S 0.05153 -0.00290 -0.07307 0.00000 -0.09486 3 2PX 0.11284 -0.04019 0.02485 0.00000 -0.09429 4 2PY -0.11391 -0.07085 0.16702 0.00000 -0.75686 5 2PZ 0.00000 0.00000 0.00000 0.08364 0.00000 6 3S -0.94776 -0.44800 1.33122 0.00000 -1.69117 7 3PX 0.06214 0.30616 -0.08317 0.00000 0.65762 8 3PY 0.74659 0.64188 -1.41539 0.00000 3.32541 9 3PZ 0.00000 0.00000 0.00000 -0.44447 0.00000 10 4XX -0.01240 -0.00362 0.00075 0.00000 -0.09089 11 4YY -0.00912 -0.02472 0.05065 0.00000 0.05651 12 4ZZ 0.01067 0.00728 -0.02101 0.00000 -0.02484 13 4XY 0.00977 -0.02029 0.03179 0.00000 -0.01977 14 4XZ 0.00000 0.00000 0.00000 0.00978 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00102 0.00000 16 2 C 1S -0.00090 -0.01338 0.01823 0.00000 -0.02366 17 2S -0.03890 -0.01031 -0.00026 0.00000 0.08434 18 2PX -0.07651 -0.24162 0.43002 0.00000 -0.54917 19 2PY 0.14857 0.18399 -0.28177 0.00000 0.20551 20 2PZ 0.00000 0.00000 0.00000 -0.09455 0.00000 21 3S 0.92851 0.95070 -2.10653 0.00000 1.25652 22 3PX 0.84488 1.16114 -2.06250 0.00000 2.73758 23 3PY -0.39805 -0.77232 1.77991 0.00000 -0.68164 24 3PZ 0.00000 0.00000 0.00000 0.47163 0.00000 25 4XX -0.00150 -0.01447 0.01828 0.00000 0.04506 26 4YY 0.02590 0.02656 -0.06564 0.00000 -0.00380 27 4ZZ -0.00987 0.00474 -0.00308 0.00000 0.01319 28 4XY -0.01112 0.02630 -0.02698 0.00000 0.06521 29 4XZ 0.00000 0.00000 0.00000 0.00609 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00974 0.00000 31 3 C 1S 0.01295 0.01397 -0.01642 0.00000 -0.01580 32 2S -0.10706 -0.08262 0.22261 0.00000 0.20736 33 2PX 0.28682 0.22828 -0.48706 0.00000 -0.15527 34 2PY 0.25041 0.17255 -0.37844 0.00000 -0.15667 35 2PZ 0.00000 0.00000 0.00000 0.11380 0.00000 36 3S 0.41734 -0.28521 1.56350 0.00000 -1.71715 37 3PX -1.13771 -0.97830 2.32730 0.00000 -0.48415 38 3PY -0.95480 -0.85848 2.09275 0.00000 0.50934 39 3PZ 0.00000 0.00000 0.00000 -0.80540 0.00000 40 4XX 0.00974 0.02012 0.00836 0.00000 -0.04012 41 4YY -0.02110 -0.03408 0.07476 0.00000 -0.01625 42 4ZZ -0.01770 -0.01367 0.00569 0.00000 0.05080 43 4XY -0.00990 -0.00491 -0.00871 0.00000 -0.06454 44 4XZ 0.00000 0.00000 0.00000 0.02076 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00550 0.00000 46 4 C 1S 0.00122 -0.00062 0.00506 0.00000 0.00948 47 2S -0.17620 0.09321 0.07381 0.00000 0.01523 48 2PX -0.28947 -0.08706 0.06541 0.00000 0.13512 49 2PY -0.08390 -0.07381 0.20261 0.00000 0.05065 50 2PZ 0.00000 0.00000 0.00000 -0.72083 0.00000 51 3S 2.90621 0.26185 -0.44892 0.00000 0.32108 52 3PX 2.25351 0.53700 -0.14993 0.00000 -1.44363 53 3PY 0.44371 0.30962 -2.32046 0.00000 -0.19822 54 3PZ 0.00000 0.00000 0.00000 2.02739 0.00000 55 4XX 0.04423 -0.01632 0.01428 0.00000 0.00657 56 4YY 0.02200 0.05200 -0.02162 0.00000 -0.00048 57 4ZZ -0.03261 -0.00814 0.00745 0.00000 -0.00179 58 4XY -0.00928 -0.04320 0.01089 0.00000 -0.00241 59 4XZ 0.00000 0.00000 0.00000 -0.00312 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00219 0.00000 61 5 C 1S 0.00078 -0.00497 0.00173 0.00000 -0.00419 62 2S 0.12043 0.08907 -0.05723 0.00000 -0.08196 63 2PX -0.24222 0.11255 0.09266 0.00000 0.00477 64 2PY -0.23471 0.07848 -0.10743 0.00000 0.04533 65 2PZ 0.00000 0.00000 0.00000 0.68843 0.00000 66 3S -2.68718 -1.03517 0.58216 0.00000 0.04809 67 3PX 1.49959 -0.41866 -1.20485 0.00000 -0.36518 68 3PY 2.13999 -0.73882 1.34058 0.00000 -0.73596 69 3PZ 0.00000 0.00000 0.00000 -1.99152 0.00000 70 4XX -0.03424 -0.01090 0.02110 0.00000 0.01011 71 4YY -0.03402 0.01307 -0.00941 0.00000 -0.02478 72 4ZZ 0.03061 0.00491 -0.00621 0.00000 0.00179 73 4XY 0.00398 -0.02857 0.02890 0.00000 0.03679 74 4XZ 0.00000 0.00000 0.00000 -0.00031 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00337 0.00000 76 6 C 1S -0.00664 0.00805 -0.00841 0.00000 0.00195 77 2S 0.14563 -0.08154 0.03609 0.00000 -0.06540 78 2PX 0.30371 -0.09114 0.01739 0.00000 0.10051 79 2PY 0.02201 -0.01823 -0.02336 0.00000 0.05416 80 2PZ 0.00000 0.00000 0.00000 -0.07888 0.00000 81 3S -0.82149 0.90474 -1.51852 0.00000 1.52542 82 3PX -1.14963 0.16550 0.63393 0.00000 -1.07679 83 3PY 0.00905 -0.43492 0.57529 0.00000 -0.71629 84 3PZ 0.00000 0.00000 0.00000 0.73678 0.00000 85 4XX 0.03330 0.01454 -0.03012 0.00000 0.08369 86 4YY -0.01860 0.01486 -0.01749 0.00000 -0.01869 87 4ZZ 0.01425 -0.02330 0.02507 0.00000 -0.02971 88 4XY -0.00359 0.01126 -0.00821 0.00000 0.01060 89 4XZ 0.00000 0.00000 0.00000 0.00761 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.01807 0.00000 91 7 H 1S -0.02273 0.10087 -0.06169 0.00000 0.05722 92 2S 0.66499 -0.22332 -0.13298 0.00000 0.33568 93 8 C 1S -0.01521 0.01568 -0.00573 0.00000 -0.00388 94 2S 0.15036 -0.31245 -0.07530 0.00000 -0.12743 95 2PX 0.47684 -0.31787 0.16656 0.00000 0.03263 96 2PY 0.41674 -0.16851 0.13052 0.00000 -0.03295 97 2PZ 0.00000 0.00000 0.00000 -0.18741 0.00000 98 3S 1.39393 0.30470 1.65606 0.00000 0.28483 99 3PX -2.34005 0.40067 -1.61631 0.00000 -0.07509 100 3PY -1.93888 0.91708 -0.58327 0.00000 0.29902 101 3PZ 0.00000 0.00000 0.00000 1.01524 0.00000 102 4XX -0.01210 0.01569 -0.00460 0.00000 -0.02648 103 4YY 0.07432 -0.05012 0.01691 0.00000 -0.00064 104 4ZZ 0.00942 -0.02269 0.00317 0.00000 0.00590 105 4XY -0.00829 0.03189 0.00071 0.00000 -0.00510 106 4XZ 0.00000 0.00000 0.00000 0.02446 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00106 0.00000 108 9 C 1S -0.00316 -0.01226 -0.00459 0.00000 0.00503 109 2S 0.20354 -0.35266 -0.08155 0.00000 0.04461 110 2PX -0.13845 -0.22467 -0.32205 0.00000 0.02732 111 2PY 0.27960 0.02185 0.10040 0.00000 0.02583 112 2PZ 0.00000 0.00000 0.00000 0.26844 0.00000 113 3S -2.35637 0.95162 -0.79787 0.00000 0.00401 114 3PX 1.79658 1.82751 2.97271 0.00000 0.07211 115 3PY -1.84295 0.20941 -1.16471 0.00000 -0.15801 116 3PZ 0.00000 0.00000 0.00000 -0.87559 0.00000 117 4XX -0.01806 -0.04613 -0.03042 0.00000 0.00162 118 4YY -0.03366 -0.01019 -0.02622 0.00000 0.01077 119 4ZZ 0.02949 0.00396 0.02039 0.00000 0.00075 120 4XY 0.01239 -0.01308 -0.02295 0.00000 -0.00951 121 4XZ 0.00000 0.00000 0.00000 0.01706 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00244 0.00000 123 10 C 1S -0.00725 -0.01798 -0.01960 0.00000 -0.00625 124 2S -0.00490 -0.00428 0.07904 0.00000 0.17516 125 2PX 0.08327 0.06945 -0.07642 0.00000 -0.03001 126 2PY -0.45872 -0.39857 -0.57402 0.00000 -0.12350 127 2PZ 0.00000 0.00000 0.00000 -0.16245 0.00000 128 3S 1.85876 1.67293 1.69938 0.00000 -0.88982 129 3PX -0.27086 -0.08843 0.17610 0.00000 0.29148 130 3PY 2.54345 2.12098 2.83532 0.00000 0.10471 131 3PZ 0.00000 0.00000 0.00000 0.71662 0.00000 132 4XX 0.03361 0.06476 0.07154 0.00000 0.00872 133 4YY 0.02263 -0.03842 -0.03285 0.00000 -0.01040 134 4ZZ -0.00640 0.00787 0.02216 0.00000 0.01970 135 4XY -0.01786 -0.02806 0.01083 0.00000 0.01582 136 4XZ 0.00000 0.00000 0.00000 0.00613 0.00000 137 4YZ 0.00000 0.00000 0.00000 -0.00741 0.00000 138 11 C 1S 0.01053 0.01497 -0.00936 0.00000 -0.00725 139 2S -0.17113 0.05651 0.21594 0.00000 0.24660 140 2PX 0.48187 0.37100 -0.04928 0.00000 -0.28826 141 2PY 0.10579 0.09816 -0.04047 0.00000 -0.05169 142 2PZ 0.00000 0.00000 0.00000 0.15592 0.00000 143 3S -1.01474 -0.87887 -2.78976 0.00000 -0.43275 144 3PX -2.47000 -1.74487 -0.80114 0.00000 1.15980 145 3PY -0.66176 -0.34358 -0.60118 0.00000 -0.15153 146 3PZ 0.00000 0.00000 0.00000 -0.93303 0.00000 147 4XX -0.05333 -0.03474 -0.05910 0.00000 0.00754 148 4YY -0.01556 0.02202 -0.00797 0.00000 0.01873 149 4ZZ -0.00103 -0.00847 0.05071 0.00000 0.01967 150 4XY 0.02546 0.03148 -0.01104 0.00000 -0.01700 151 4XZ 0.00000 0.00000 0.00000 0.00711 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.01702 0.00000 153 12 H 1S 0.11819 0.13768 -0.10610 0.00000 -0.11836 154 2S -1.31126 -0.92539 0.04946 0.00000 0.73450 155 13 H 1S -0.11970 -0.22971 -0.23628 0.00000 -0.06839 156 2S 1.21249 1.28920 1.64653 0.00000 0.26118 157 14 C 1S 0.00356 -0.02364 -0.01562 0.00000 -0.00414 158 2S 0.35250 -0.29557 0.31452 0.00000 0.28226 159 2PX -0.03089 -0.22661 -0.11804 0.00000 -0.00664 160 2PY -0.11987 0.08459 -0.02537 0.00000 -0.19769 161 2PZ 0.00000 0.00000 0.00000 0.08270 0.00000 162 3S -1.57923 -1.01511 -2.57858 0.00000 -0.67343 163 3PX 0.45069 0.21839 0.60277 0.00000 0.12415 164 3PY 0.17618 -1.31132 -0.98790 0.00000 0.46359 165 3PZ 0.00000 0.00000 0.00000 0.06982 0.00000 166 4XX 0.03985 -0.17305 -0.08027 0.00000 0.02505 167 4YY 0.00787 -0.00566 0.00127 0.00000 -0.00737 168 4ZZ 0.01554 0.03730 0.05191 0.00000 0.02233 169 4XY 0.03540 -0.04449 -0.02214 0.00000 -0.01194 170 4XZ 0.00000 0.00000 0.00000 0.00440 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00131 0.00000 172 15 O 1S 0.00088 -0.01753 -0.00827 0.00000 0.00209 173 2S -0.10911 0.26705 0.07547 0.00000 -0.01167 174 2PX -0.11596 0.30914 0.18799 0.00000 0.01440 175 2PY -0.11341 0.19959 0.07675 0.00000 0.01179 176 2PZ 0.00000 0.00000 0.00000 -0.05586 0.00000 177 3S 0.17345 0.15576 0.36695 0.00000 -0.01705 178 3PX 0.15969 -0.83242 -0.51594 0.00000 0.00711 179 3PY 0.07590 -0.25785 -0.08230 0.00000 -0.04066 180 3PZ 0.00000 0.00000 0.00000 0.03610 0.00000 181 4XX -0.05713 0.15327 0.07810 0.00000 -0.01011 182 4YY -0.03272 0.08578 0.03896 0.00000 0.00971 183 4ZZ -0.04294 0.08028 -0.00080 0.00000 -0.00601 184 4XY 0.00347 -0.00978 0.01298 0.00000 0.01816 185 4XZ 0.00000 0.00000 0.00000 -0.00550 0.00000 186 4YZ 0.00000 0.00000 0.00000 -0.00572 0.00000 187 16 H 1S -0.03167 -0.01495 -0.11404 0.00000 -0.14790 188 2S 0.39516 -0.67664 -0.07939 0.00000 0.55791 189 17 H 1S -0.20172 0.22007 -0.08737 0.00000 -0.04684 190 2S 1.62838 -0.72139 0.81694 0.00000 -0.03082 191 18 H 1S 0.09022 0.12737 -0.23010 0.00000 -0.23006 192 2S -0.92998 -0.80751 1.69891 0.00000 0.50869 193 19 H 1S -0.05199 -0.16514 0.23411 0.00000 -0.25268 194 2S 0.39920 0.83443 -1.45338 0.00000 1.60065 195 20 H 1S 0.04113 -0.02341 0.06375 0.00000 0.40406 196 2S -0.30638 -0.22920 0.44324 0.00000 -2.11370 96 97 98 99 100 V V V V V Eigenvalues -- 0.83920 0.84532 0.86592 0.88969 0.92074 1 1 C 1S -0.00661 -0.01385 0.00140 -0.01136 0.00798 2 2S -0.03296 0.03072 -0.02366 0.62012 0.36106 3 2PX -0.01249 0.09229 0.03831 0.02631 -0.48575 4 2PY 0.26216 0.13667 -0.04388 0.54496 0.00646 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.18541 -0.87147 -0.18625 -1.34256 -1.36377 7 3PX 0.49467 -0.58128 -0.12510 0.00893 3.32057 8 3PY -1.58546 0.21784 0.39281 -1.05488 0.04691 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00789 0.01204 0.00581 0.11059 0.00063 11 4YY 0.02517 -0.06002 -0.01818 -0.07677 0.05095 12 4ZZ -0.00527 0.02919 0.00219 0.05575 -0.00482 13 4XY -0.06538 0.00328 0.01418 -0.00772 -0.06609 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.02099 0.00382 0.00088 -0.01093 -0.00464 17 2S 0.09566 -0.01263 0.15714 0.59497 -0.16501 18 2PX -0.25564 -0.03340 -0.00353 -0.46362 -0.24448 19 2PY 0.08369 0.05026 0.04929 0.24324 -0.53302 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.66827 0.91516 -0.23676 -1.37838 0.41212 22 3PX 0.53858 0.61999 0.12505 0.80957 2.04989 23 3PY 0.06151 -0.96403 -0.16290 -0.43648 3.26175 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.05915 0.00767 0.01372 -0.02807 0.05835 26 4YY 0.02278 0.04357 0.01052 0.05622 -0.07511 27 4ZZ 0.03429 -0.02098 0.00017 0.05574 -0.00401 28 4XY 0.03273 -0.06107 0.00312 0.09654 0.02203 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01270 0.02750 -0.00210 -0.00496 -0.00160 32 2S 0.14231 0.16344 0.20211 0.11962 -0.62750 33 2PX 0.10846 0.48950 -0.07452 -0.27120 0.29130 34 2PY -0.01924 0.14082 -0.07211 -0.10334 -0.24176 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.02566 -3.14892 -0.94100 -0.31893 1.76642 37 3PX -0.39402 -2.90096 -0.08446 0.63320 -1.60266 38 3PY 0.23473 -0.66563 0.31972 0.22834 2.58408 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.02738 0.03170 -0.00234 -0.03528 -0.10035 41 4YY 0.00356 -0.02381 0.01853 0.01249 0.00698 42 4ZZ -0.00743 -0.01764 0.00841 0.03435 -0.00099 43 4XY 0.00303 0.09553 -0.00335 -0.04004 0.03190 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00318 0.00316 0.00336 0.00336 -0.01145 47 2S 0.07501 0.01112 0.05079 -0.21043 -0.58054 48 2PX 0.06212 0.18871 0.06183 0.04503 0.16844 49 2PY 0.05940 -0.32634 -0.05678 0.06768 0.08743 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.50404 0.15896 -0.01876 1.10260 2.26937 52 3PX -0.53361 -2.16468 -0.66600 -0.15472 -2.44838 53 3PY -0.84677 3.84532 0.62756 -1.07648 -0.97450 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01645 0.02891 -0.00603 -0.03470 -0.03972 56 4YY -0.01715 -0.01976 0.01575 0.02929 -0.03943 57 4ZZ 0.00494 -0.00241 -0.00073 -0.00629 0.00823 58 4XY -0.04087 -0.00753 -0.00816 0.02243 -0.00719 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00577 0.00123 -0.00775 0.00441 0.00299 62 2S -0.07707 -0.06482 -0.17004 -0.17680 0.23239 63 2PX 0.25525 -0.15565 -0.07742 -0.04973 0.04157 64 2PY -0.18797 0.15293 0.15592 -0.02379 0.02260 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.67265 0.39701 0.96714 0.91991 -0.41981 67 3PX -2.38272 1.58412 0.95369 0.68019 -1.49260 68 3PY 2.16211 -2.03059 -1.92109 -0.16644 -1.14049 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.01691 -0.01742 0.01821 0.02696 0.02282 71 4YY 0.03149 0.01815 -0.02232 -0.02923 0.01936 72 4ZZ -0.00758 -0.00294 -0.00494 -0.00585 -0.00690 73 4XY 0.01196 0.02014 -0.02295 -0.01985 0.00588 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.03519 -0.00572 -0.00877 -0.00473 0.00007 77 2S -0.07584 0.00630 -0.31414 0.19726 0.53377 78 2PX -0.65202 0.15888 0.01636 0.23982 -0.04360 79 2PY -0.38765 0.07284 0.12980 0.16059 0.19120 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.96131 1.51611 1.63874 -0.66872 -1.61401 82 3PX 3.04977 -1.01943 -0.46566 -0.43721 0.86707 83 3PY 1.71511 -0.53124 -0.88462 -0.31279 -1.79533 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.03864 -0.02390 -0.03720 -0.03164 0.02193 86 4YY -0.05538 0.03177 -0.00953 0.01610 0.05466 87 4ZZ -0.03176 0.00702 0.00316 0.03638 -0.00300 88 4XY 0.07852 -0.02574 -0.01770 -0.04266 0.03673 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.46658 -0.10488 -0.08788 -0.21757 -0.04354 92 2S -2.28010 0.61477 0.38105 0.73147 0.27548 93 8 C 1S -0.01787 0.00293 0.02320 0.00754 0.00173 94 2S -0.15944 -0.02762 0.03621 0.21668 0.10928 95 2PX 0.38444 -0.08363 -0.37912 0.02114 -0.01356 96 2PY 0.07479 0.07283 -0.08309 0.13410 -0.09419 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 2.19178 -1.39213 -0.88098 -0.99598 -0.51630 99 3PX -2.38460 1.02305 2.03862 0.34550 -0.17701 100 3PY -0.25215 -0.31358 -0.14232 -0.64212 1.32049 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.02503 -0.02487 0.01390 0.01453 0.02744 103 4YY 0.01420 0.00200 0.02201 0.01017 -0.00963 104 4ZZ 0.01038 0.00466 -0.03619 0.00336 -0.00673 105 4XY -0.05145 0.03960 0.08599 0.01839 -0.01091 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00053 0.00408 0.00022 0.00025 0.00311 109 2S -0.00356 0.09708 0.17955 0.05722 0.18854 110 2PX -0.26533 0.00552 0.02871 0.02084 -0.17788 111 2PY 0.00599 0.05625 0.05586 0.00978 -0.20433 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.61757 0.51578 -0.66242 -0.50392 -0.70947 114 3PX 2.21232 -0.09566 -0.02243 0.08643 1.16419 115 3PY -0.48264 -0.19318 -0.20169 0.05780 1.63164 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00176 0.04020 -0.02233 0.01329 -0.01479 118 4YY -0.03494 0.00564 0.02746 -0.00370 0.03339 119 4ZZ 0.01020 -0.00783 0.00502 -0.00237 -0.00035 120 4XY 0.00879 -0.03052 -0.04026 -0.01627 -0.01768 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.00333 -0.00719 -0.02541 0.00036 -0.00300 124 2S -0.05932 0.14655 -0.07058 0.07846 0.25270 125 2PX -0.08318 -0.03596 -0.16388 -0.08090 -0.33929 126 2PY -0.07719 -0.13162 -0.41172 -0.03346 -0.13336 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 1.06408 -1.58522 0.18900 -0.32040 -0.73479 129 3PX 0.47914 0.29656 0.41456 0.52021 2.38853 130 3PY 0.80622 -0.68040 1.35192 0.22450 0.51113 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.02552 0.02711 0.03209 -0.00615 0.01595 133 4YY -0.01974 -0.08998 -0.09496 0.02666 0.01712 134 4ZZ -0.00214 0.04503 0.03968 -0.00565 0.01015 135 4XY 0.03867 0.03499 -0.01571 0.00631 0.05119 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.01082 -0.03232 0.00413 0.01026 -0.00477 139 2S 0.05113 0.01375 0.02780 0.21270 -0.31844 140 2PX -0.17769 -0.51857 0.05769 -0.09028 -0.09828 141 2PY -0.09208 -0.43290 0.00038 0.11763 0.23760 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.76950 2.60888 0.04403 -0.99676 0.75507 144 3PX 0.40195 2.48038 -0.36551 0.27385 1.20512 145 3PY 0.02932 2.20025 0.00861 -1.13149 -1.89745 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.02772 -0.07594 -0.03091 0.03466 -0.00284 148 4YY 0.00358 0.07712 0.02347 -0.00580 -0.06711 149 4ZZ 0.02279 0.03466 0.00570 -0.00133 0.01300 150 4XY -0.02556 -0.08454 -0.00296 0.00438 -0.03968 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.14652 -0.45117 0.03787 0.04311 0.02288 154 2S 0.53981 2.09973 -0.16494 -0.07836 0.06503 155 13 H 1S -0.03156 -0.19260 -0.36258 0.01889 0.00634 156 2S 0.40222 0.20154 1.27171 0.10220 0.50046 157 14 C 1S 0.01165 -0.00076 0.04656 -0.00447 0.00518 158 2S 0.12934 0.41810 -0.03807 0.00710 -0.10400 159 2PX -0.02426 -0.09852 0.03313 -0.00873 -0.02629 160 2PY 0.26416 -0.16126 0.33484 0.01323 -0.02554 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -1.12722 -1.11049 0.65846 -0.06944 0.25693 163 3PX 0.44382 0.32596 0.29307 -0.05189 -0.12585 164 3PY -1.10158 0.12096 -0.52093 -0.23405 -0.21898 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00227 0.00597 0.07050 -0.00986 0.01465 167 4YY 0.03401 0.03026 0.12725 -0.01059 0.00994 168 4ZZ -0.01827 0.01783 -0.10500 0.00866 -0.01899 169 4XY 0.04475 -0.03993 0.07325 -0.02633 0.01610 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.00339 -0.00156 0.00183 -0.00116 -0.00209 173 2S -0.09410 -0.02468 -0.33121 0.01492 -0.07522 174 2PX -0.08517 0.09778 -0.30464 0.07038 -0.02942 175 2PY -0.06307 0.03536 -0.16739 0.01960 0.00501 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.35117 0.13469 0.30419 0.08298 0.16262 178 3PX 0.04476 -0.21048 0.54901 -0.15126 0.03410 179 3PY 0.17191 -0.04989 0.29029 -0.00435 -0.03193 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.01458 0.00239 -0.12415 0.01302 -0.03454 182 4YY -0.04742 0.01838 -0.14094 0.01927 -0.02737 183 4ZZ -0.05417 -0.02279 -0.11645 0.00001 -0.01416 184 4XY -0.01995 0.01294 -0.06846 0.00780 -0.02364 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.19476 -0.12171 0.59513 -0.09379 0.08185 188 2S -0.68998 0.37368 -1.11557 -0.06030 -0.31089 189 17 H 1S -0.25601 0.02384 0.29343 0.02149 -0.06461 190 2S 1.29582 -0.30870 -1.28069 0.11288 -0.23887 191 18 H 1S 0.10711 0.35948 -0.06759 -0.21181 0.09870 192 2S -0.25430 -1.68455 0.26621 0.74994 -0.40855 193 19 H 1S -0.24881 0.08787 -0.00300 -0.37346 0.07649 194 2S 0.66540 0.22027 0.15221 1.32583 -0.16088 195 20 H 1S -0.07509 -0.17587 0.01661 -0.38400 0.01576 196 2S 0.71652 0.27747 -0.15349 1.40276 0.08903 101 102 103 104 105 V V V V V Eigenvalues -- 0.92825 0.93640 0.95872 0.98987 0.99789 1 1 C 1S -0.00669 0.00780 -0.00553 0.01311 0.00000 2 2S -0.29763 0.52992 -0.14538 0.28998 0.00000 3 2PX 0.05916 0.36727 0.06595 0.01737 0.00000 4 2PY -0.07132 -0.10560 -0.07044 0.19133 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00948 6 3S 0.71335 -2.00136 0.30075 -2.15173 0.00000 7 3PX 0.24507 -2.64627 0.13848 -0.06565 0.00000 8 3PY 0.16578 0.09484 0.16827 -0.16806 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01094 10 4XX -0.01701 -0.01569 -0.00908 -0.02696 0.00000 11 4YY -0.02349 0.09900 -0.00468 0.07253 0.00000 12 4ZZ 0.00027 -0.01216 -0.00683 -0.00879 0.00000 13 4XY 0.01570 0.05368 0.02297 0.02338 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00446 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00508 16 2 C 1S 0.00839 0.00699 0.01009 0.01441 0.00000 17 2S 0.43595 0.44950 0.40077 0.34792 0.00000 18 2PX -0.01727 0.08470 -0.02374 -0.21109 0.00000 19 2PY 0.03103 -0.06833 -0.03185 -0.04310 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00842 21 3S -1.26277 -2.06937 -1.38436 -2.01793 0.00000 22 3PX 0.37545 -0.49754 0.32929 1.10036 0.00000 23 3PY 0.36676 -0.37180 0.60825 1.41338 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03483 25 4XX 0.02945 0.06809 0.04744 0.07616 0.00000 26 4YY 0.02979 0.00528 0.01294 -0.01962 0.00000 27 4ZZ -0.00006 -0.01255 -0.00974 -0.01328 0.00000 28 4XY -0.02389 -0.05532 -0.02666 -0.03741 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00889 31 3 C 1S -0.00027 -0.00580 0.01275 0.01022 0.00000 32 2S 0.40921 -0.22338 0.46930 0.31114 0.00000 33 2PX 0.11262 0.14564 0.17049 0.08779 0.00000 34 2PY -0.14963 -0.08654 -0.26193 -0.41612 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01917 36 3S -1.30845 0.47628 -0.98824 -0.26995 0.00000 37 3PX -0.89351 -0.06120 -1.08706 -1.37191 0.00000 38 3PY 1.16856 0.41344 1.43961 2.48293 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07421 40 4XX -0.01676 -0.02793 0.02558 0.01267 0.00000 41 4YY 0.06532 -0.00865 0.07235 0.07819 0.00000 42 4ZZ 0.00152 -0.00333 -0.01930 -0.02616 0.00000 43 4XY 0.00708 0.04129 0.01751 0.00331 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00556 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00987 46 4 C 1S -0.00427 -0.01499 -0.00756 0.00146 0.00000 47 2S -0.10452 -0.51370 -0.42154 0.11118 0.00000 48 2PX 0.16367 0.15760 0.03931 0.17129 0.00000 49 2PY -0.13276 0.15502 -0.08201 -0.23665 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.04688 51 3S 0.71066 2.43852 0.79582 -0.16241 0.00000 52 3PX -1.38404 -0.07283 -0.70469 -1.13689 0.00000 53 3PY 1.11093 -1.11320 1.10124 1.56356 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12824 55 4XX 0.02076 -0.04905 0.01886 0.09161 0.00000 56 4YY -0.03722 -0.02459 -0.08407 -0.07050 0.00000 57 4ZZ 0.00325 0.01069 0.00689 -0.00438 0.00000 58 4XY -0.01894 0.00841 -0.05675 -0.05432 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01692 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00655 61 5 C 1S -0.00560 -0.02133 0.00584 0.00223 0.00000 62 2S -0.01307 -0.79962 -0.15265 0.11043 0.00000 63 2PX -0.12060 -0.15453 -0.02502 0.10065 0.00000 64 2PY 0.13514 -0.21498 0.13814 -0.16240 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03067 66 3S 0.42840 3.43092 -0.31551 -0.00897 0.00000 67 3PX 0.81868 0.93056 -0.01384 -0.17274 0.00000 68 3PY -1.92770 1.93736 -0.48499 0.02430 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14147 70 4XX 0.05753 -0.08769 -0.03984 -0.03085 0.00000 71 4YY -0.05434 -0.02574 -0.00644 0.05462 0.00000 72 4ZZ -0.00126 0.01592 0.01089 -0.00458 0.00000 73 4XY -0.03270 0.02475 -0.01151 0.04304 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01664 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01049 76 6 C 1S -0.01024 -0.00126 0.00439 0.00602 0.00000 77 2S -0.65437 -0.19332 -0.12178 0.21720 0.00000 78 2PX -0.13680 0.07389 0.09000 0.29556 0.00000 79 2PY 0.08415 -0.52688 0.01732 -0.12619 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02786 81 3S 1.99671 0.55779 0.36359 -0.09150 0.00000 82 3PX 0.33515 -1.23168 -0.04233 -1.06671 0.00000 83 3PY -1.15818 3.24331 -0.34848 0.75807 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 85 4XX -0.05434 0.05061 -0.00720 0.04277 0.00000 86 4YY -0.04338 -0.07778 0.00574 0.02862 0.00000 87 4ZZ 0.00308 -0.00799 -0.00596 -0.01783 0.00000 88 4XY 0.02680 -0.05943 0.02305 0.00245 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00822 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00184 91 7 H 1S 0.07185 0.05547 0.04506 -0.00025 0.00000 92 2S -0.28258 -0.37391 -0.02898 0.34990 0.00000 93 8 C 1S 0.00301 -0.00958 -0.00050 -0.00923 0.00000 94 2S 0.48183 -0.46917 0.59813 -0.45325 0.00000 95 2PX -0.15984 -0.17350 0.09722 -0.10110 0.00000 96 2PY 0.16187 0.08387 -0.03065 -0.30330 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.07540 98 3S -2.02386 0.79795 -0.75127 0.66229 0.00000 99 3PX 0.97791 0.29706 -0.30956 0.12426 0.00000 100 3PY -0.70338 -0.85957 0.10888 1.26674 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.25776 102 4XX 0.00799 -0.07447 0.02188 -0.05208 0.00000 103 4YY 0.05033 -0.02575 0.07852 -0.06155 0.00000 104 4ZZ -0.00627 0.01503 -0.00223 0.02594 0.00000 105 4XY 0.02042 0.04499 -0.02429 -0.02982 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02225 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03181 108 9 C 1S 0.01037 0.00015 0.01050 -0.01952 0.00000 109 2S 0.44554 0.32976 0.20876 -0.39989 0.00000 110 2PX -0.21909 0.06412 0.09298 -0.09477 0.00000 111 2PY -0.14080 0.19905 0.02982 0.05951 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07969 113 3S -1.40537 -1.27181 0.07379 2.18339 0.00000 114 3PX 1.15757 -0.28874 -1.03908 -0.22985 0.00000 115 3PY 0.70062 -0.36289 -0.48578 -0.10466 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.36118 117 4XX 0.05069 0.05197 -0.01747 -0.06471 0.00000 118 4YY 0.02761 -0.00714 0.04504 -0.00318 0.00000 119 4ZZ -0.01273 0.00184 -0.01202 0.02494 0.00000 120 4XY -0.08659 -0.01288 0.10579 0.02543 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00927 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.03996 123 10 C 1S -0.00963 0.00363 0.00117 -0.00913 0.00000 124 2S -0.60133 0.50936 0.47547 -0.35931 0.00000 125 2PX -0.32418 -0.11579 0.20899 0.18230 0.00000 126 2PY 0.16265 0.09846 -0.05825 0.15880 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07809 128 3S 1.58949 -1.48812 -0.48896 1.52380 0.00000 129 3PX 1.64420 0.84563 -2.09790 -1.66242 0.00000 130 3PY -0.16589 -0.12418 0.19501 -0.30619 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.03510 132 4XX -0.05203 0.01313 0.08011 -0.00465 0.00000 133 4YY -0.02017 0.05752 0.00875 -0.05325 0.00000 134 4ZZ -0.00944 -0.00526 -0.00385 0.01391 0.00000 135 4XY 0.05482 0.00374 -0.01415 -0.03598 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00833 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.01948 138 11 C 1S -0.00945 -0.00114 0.00187 -0.01494 0.00000 139 2S -0.86141 0.05885 -0.16450 -0.41319 0.00000 140 2PX 0.14687 0.03260 -0.06883 0.35220 0.00000 141 2PY 0.10204 0.31997 -0.24576 -0.31904 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.03128 143 3S 2.71701 -0.24644 -0.58889 0.63512 0.00000 144 3PX 0.10751 0.27305 -0.48304 -1.16507 0.00000 145 3PY -0.21208 -1.64288 1.80810 2.27527 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02944 147 4XX -0.05710 0.03907 -0.01688 -0.06701 0.00000 148 4YY -0.06129 -0.04050 -0.04243 -0.03650 0.00000 149 4ZZ -0.00467 -0.00350 0.02024 0.02448 0.00000 150 4XY 0.01406 -0.03943 0.02856 0.03464 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.01353 152 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00060 153 12 H 1S 0.13104 -0.00736 -0.01629 0.03128 0.00000 154 2S -0.58493 -0.25747 0.33130 -0.12913 0.00000 155 13 H 1S 0.11547 -0.01834 -0.04911 0.09658 0.00000 156 2S -0.52253 0.11348 0.38531 -0.45687 0.00000 157 14 C 1S -0.00390 -0.00262 -0.02233 0.00653 0.00000 158 2S 0.39118 -0.02664 -1.13795 0.34645 0.00000 159 2PX -0.09456 -0.01850 0.23721 -0.01175 0.00000 160 2PY 0.03406 0.09830 0.03800 -0.11421 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.12242 162 3S -1.14033 0.31057 2.57913 -0.82421 0.00000 163 3PX 0.17524 -0.06320 -0.73894 0.10729 0.00000 164 3PY -0.78853 -0.31135 0.36701 0.55369 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.67754 166 4XX 0.02254 -0.00375 -0.09287 0.01839 0.00000 167 4YY 0.01053 0.00598 -0.10573 0.01395 0.00000 168 4ZZ 0.00030 -0.00538 0.02311 0.02018 0.00000 169 4XY -0.07743 -0.02902 0.01133 0.07144 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03907 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.01801 172 15 O 1S -0.00297 -0.00229 0.00426 0.00219 0.00000 173 2S -0.08266 -0.01076 0.19290 0.01218 0.00000 174 2PX 0.24700 0.02028 0.07652 -0.20417 0.00000 175 2PY -0.02898 0.04075 -0.13951 0.12990 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 -0.93203 177 3S 0.47020 0.09035 -0.58372 -0.06142 0.00000 178 3PX -0.47471 -0.08500 -0.01100 0.36858 0.00000 179 3PY 0.10882 0.01699 0.07799 -0.22133 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 1.28426 181 4XX 0.00305 -0.00190 0.03061 0.01770 0.00000 182 4YY 0.02823 0.00774 0.03417 -0.02924 0.00000 183 4ZZ -0.05853 -0.01170 0.13317 -0.00985 0.00000 184 4XY 0.01008 0.00662 0.01106 -0.01090 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.02878 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.02459 187 16 H 1S -0.17513 -0.09752 0.11820 -0.01854 0.00000 188 2S -0.07058 -0.25140 -0.43363 0.62858 0.00000 189 17 H 1S -0.05238 0.09901 -0.06692 -0.01998 0.00000 190 2S 0.01145 -0.08439 0.48204 -0.48581 0.00000 191 18 H 1S -0.06094 0.06411 0.03279 -0.06049 0.00000 192 2S 0.20346 -0.10498 -0.03868 0.07563 0.00000 193 19 H 1S 0.01422 0.12493 -0.02049 0.02488 0.00000 194 2S 0.24065 -0.05051 0.13723 0.28168 0.00000 195 20 H 1S 0.04703 0.10440 -0.01091 0.04460 0.00000 196 2S -0.25027 0.05079 -0.19868 0.29577 0.00000 106 107 108 109 110 V V V V V Eigenvalues -- 1.00339 1.03377 1.04342 1.07229 1.09854 1 1 C 1S -0.01972 0.01199 0.01327 -0.01268 0.01465 2 2S -0.62240 0.35572 0.41432 -0.12702 0.27640 3 2PX 0.22903 -0.04259 0.23406 0.00430 0.04442 4 2PY -0.01596 -0.02177 -0.09822 -0.28007 0.17608 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.42963 -1.24956 -1.42439 2.11818 -1.66204 7 3PX -2.69905 -1.07609 -2.50412 0.66413 0.41544 8 3PY 0.08382 0.19450 0.15131 0.80890 -0.73910 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00707 0.01182 0.00714 0.06382 -0.03982 11 4YY -0.09647 0.04799 0.07848 -0.06760 0.07474 12 4ZZ 0.01047 -0.01659 -0.03029 -0.01620 0.00588 13 4XY 0.03129 -0.02471 0.03692 0.01301 0.01580 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01348 -0.01985 0.01930 0.00030 -0.00530 17 2S 0.26651 -0.67159 0.47345 0.26791 -0.18688 18 2PX 0.03068 -0.04277 -0.09846 0.26503 0.00429 19 2PY 0.38340 0.10886 -0.02054 -0.12763 -0.03820 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.66789 2.17033 -2.30310 0.66280 0.37183 22 3PX -1.37093 -0.75033 -0.08745 -1.06933 0.38930 23 3PY -2.80250 -1.39650 -0.64113 -0.22053 1.09095 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.01025 -0.06120 0.08988 0.01101 -0.01600 26 4YY 0.05106 -0.04744 -0.00846 0.04606 0.00153 27 4ZZ 0.00254 0.01857 -0.01398 -0.02580 -0.00991 28 4XY -0.05794 0.04111 -0.04979 0.04287 0.00571 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00733 0.00135 -0.01522 0.01306 -0.00237 32 2S 0.32116 0.22681 -0.72774 0.26850 0.10492 33 2PX -0.20825 -0.25851 -0.04686 0.04171 0.16205 34 2PY 0.10948 -0.05109 -0.01577 -0.03739 0.09881 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.93623 -0.33009 1.56944 -1.01294 0.90374 37 3PX 1.43756 1.80166 0.02673 0.19620 -0.49776 38 3PY -0.82196 -1.77462 -0.17184 -0.64584 0.34873 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.06261 0.06840 -0.08445 0.00608 0.03120 41 4YY -0.03084 -0.03212 -0.03100 0.03504 0.01324 42 4ZZ 0.00661 0.01440 0.01365 -0.00664 -0.03188 43 4XY 0.05147 -0.03343 0.00355 0.03457 -0.03043 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00837 0.00724 -0.00528 -0.01161 0.02442 47 2S -0.23530 0.02704 -0.10482 -0.59933 0.70439 48 2PX 0.02256 -0.40637 -0.09933 -0.00899 0.24328 49 2PY 0.08710 -0.15351 -0.15905 -0.11716 0.20202 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.87488 -0.88012 0.56449 -0.20395 -1.26076 52 3PX -0.32016 3.45401 0.87446 -0.02030 -1.16161 53 3PY -2.24975 0.97244 0.45986 0.41173 -1.85532 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.02551 0.00904 0.00804 -0.10679 0.05457 56 4YY 0.00767 -0.03909 -0.02095 -0.03267 0.08530 57 4ZZ -0.00422 0.01838 0.00360 0.04467 -0.04931 58 4XY 0.02517 0.01452 0.05347 -0.04968 -0.03608 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.01964 -0.00730 0.01353 -0.00352 -0.01288 62 2S 0.53103 -0.20338 0.45856 -0.40960 -0.43175 63 2PX 0.09658 -0.26125 -0.11405 0.24570 0.22783 64 2PY -0.01238 -0.19973 -0.26095 -0.01639 0.11590 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.31259 0.28737 -0.90943 -1.03884 0.93145 67 3PX -1.99163 2.14062 0.26359 -1.81694 -2.18347 68 3PY 0.81881 2.15029 2.23532 -0.20841 0.67106 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00444 -0.08081 0.01692 -0.08565 -0.02832 71 4YY 0.08703 0.06736 0.06866 -0.04509 -0.04456 72 4ZZ -0.01819 -0.01049 -0.02645 0.04855 0.01797 73 4XY 0.02832 -0.01079 0.00352 -0.04357 0.08535 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00235 0.02279 -0.00724 0.00970 -0.00133 77 2S 0.16363 0.67601 -0.46257 0.31739 -0.30594 78 2PX 0.08363 0.04568 -0.08824 0.02462 0.20193 79 2PY -0.12440 -0.22722 -0.23664 -0.04860 0.05505 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.64386 -1.71798 1.67123 -0.82609 -0.28767 82 3PX -0.17120 -1.04407 -0.17051 0.75373 -0.20800 83 3PY 1.26328 2.23567 2.62701 -1.09994 0.44683 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.01607 0.10213 -0.01313 0.03420 -0.01668 86 4YY 0.06426 0.03178 -0.03264 0.01600 -0.04353 87 4ZZ -0.01069 -0.03855 -0.02460 -0.00289 0.02153 88 4XY -0.03452 0.00829 -0.06649 0.00290 -0.00566 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.10874 -0.02369 -0.27532 0.07639 0.10462 92 2S -0.18402 0.14516 -0.85046 0.01966 -0.06311 93 8 C 1S -0.00492 0.00328 0.00608 0.00477 -0.00572 94 2S -0.10743 -0.01767 0.60643 0.31856 0.09059 95 2PX 0.12420 -0.00788 0.16073 0.05702 0.37532 96 2PY -0.21520 -0.24006 -0.22772 0.06479 -0.11628 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.24471 -0.30088 -0.94386 0.07121 0.07224 99 3PX -1.48798 0.26683 -1.25943 -1.31706 -2.18173 100 3PY 2.70574 0.16409 0.76758 0.88053 1.10483 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.03325 -0.01350 0.10172 0.05261 0.02035 103 4YY -0.06512 0.02124 0.00341 0.00914 0.00107 104 4ZZ 0.00658 -0.02371 -0.01592 0.00035 0.00887 105 4XY -0.03917 0.05367 -0.00355 -0.01379 0.01697 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00413 0.01988 -0.01247 -0.01699 0.01731 109 2S 0.04628 0.69510 -0.41505 -0.18636 0.23261 110 2PX -0.12174 -0.09464 -0.02044 -0.27144 0.16764 111 2PY -0.32473 -0.03260 -0.23920 0.05574 -0.23918 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.71279 -1.62940 1.22037 1.35123 -1.89542 114 3PX 1.43565 -0.04689 0.17836 1.20668 -0.17308 115 3PY 3.24529 0.43024 0.54355 -0.01498 1.76378 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.03329 0.03521 -0.09372 -0.02383 -0.01903 118 4YY 0.02959 0.08872 0.02055 -0.00323 0.01734 119 4ZZ 0.00484 -0.03098 0.01971 0.00852 0.01336 120 4XY 0.00833 -0.00971 0.00491 0.02425 0.00282 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00735 -0.01572 -0.00957 -0.00949 -0.00243 124 2S 0.45291 -0.42795 -0.52903 -0.31995 -0.09702 125 2PX -0.29140 -0.18850 -0.00762 -0.06235 -0.19722 126 2PY -0.09122 0.07708 -0.15909 0.25707 0.11004 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -1.04293 1.94231 0.96041 1.42206 0.18188 129 3PX 3.62054 0.27236 -0.17803 -0.06562 2.29495 130 3PY 0.41527 -0.35138 0.24670 -0.91225 -0.50090 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.02313 0.01429 -0.04804 0.00893 0.01598 133 4YY 0.04668 -0.09739 -0.07210 -0.07181 -0.03277 134 4ZZ 0.00116 0.01441 0.04280 0.00923 -0.00484 135 4XY 0.06272 0.02597 -0.02021 0.00345 -0.00540 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.00526 -0.01007 0.00250 0.01121 0.00014 139 2S -0.53291 -0.33001 0.26188 0.44429 -0.03912 140 2PX -0.05575 -0.00070 -0.11226 -0.00064 0.10881 141 2PY 0.24558 -0.06352 -0.12592 0.09749 0.09919 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 1.61289 1.31389 -0.81868 -0.62825 0.78304 144 3PX 0.94196 -0.90418 0.40422 0.19069 0.15516 145 3PY -3.20012 1.14776 0.61111 0.47729 -1.74171 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.02383 -0.05809 0.00042 0.05210 0.00275 148 4YY -0.05973 0.00290 0.02825 0.03659 0.01830 149 4ZZ 0.00449 0.01606 0.01764 -0.01210 -0.02967 150 4XY -0.07220 -0.03592 0.02002 0.01862 -0.04066 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.13209 0.02346 0.17962 0.16543 -0.27308 154 2S -0.58568 -0.28494 0.53189 0.23784 -0.36259 155 13 H 1S 0.09945 -0.21608 0.03543 -0.20935 -0.05731 156 2S 0.45273 -0.28322 0.02396 -0.64698 -0.26375 157 14 C 1S 0.00082 -0.00889 0.00092 0.01115 -0.00852 158 2S -0.22216 -0.19624 -0.01569 0.35083 -0.31066 159 2PX -0.03799 -0.06557 -0.03995 -0.07580 -0.08932 160 2PY -0.17426 -0.03248 -0.14399 -0.29467 -0.29962 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.84832 0.73434 -0.14754 -1.87795 1.31993 163 3PX -0.57312 -0.03733 0.34388 0.51511 -0.22937 164 3PY 0.26704 0.26075 0.72811 0.87711 1.73757 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.01390 0.00203 -0.01607 -0.05738 -0.03822 167 4YY 0.00340 0.01182 0.00521 0.10364 0.06163 168 4ZZ -0.01122 -0.02028 0.01716 -0.00378 -0.00893 169 4XY 0.04592 -0.05258 0.00973 0.05412 -0.02473 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.00470 0.00044 0.00944 -0.00141 0.00455 173 2S -0.05874 -0.08992 0.09819 -0.07332 -0.05014 174 2PX -0.16234 0.20522 0.10727 -0.04062 0.10492 175 2PY 0.15429 -0.16501 -0.07908 0.22314 0.09391 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.13994 -0.01111 -0.51385 0.07799 -0.41732 178 3PX 0.24781 -0.27780 -0.03365 0.04841 -0.00905 179 3PY -0.33396 0.16142 -0.00627 -0.52912 -0.42915 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.04678 -0.05324 0.02586 0.00794 -0.05633 182 4YY -0.04732 -0.00722 0.01797 -0.04225 -0.04481 183 4ZZ 0.01214 0.01469 0.07259 -0.02033 0.09577 184 4XY -0.03726 -0.00449 -0.00920 -0.04763 -0.03541 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.04923 0.10687 0.25351 0.23238 0.36076 188 2S -0.09205 -0.09197 0.34751 0.70567 0.46025 189 17 H 1S -0.11057 -0.09582 0.01066 0.05206 0.21228 190 2S 0.11435 -0.25321 0.63752 0.45811 0.75581 191 18 H 1S 0.15897 0.15950 -0.02333 0.02658 -0.20533 192 2S 0.67321 0.52304 -0.35454 0.03513 -0.18274 193 19 H 1S 0.14593 -0.14843 0.19445 -0.20278 -0.08522 194 2S 0.36282 -0.15939 0.31264 -0.38279 -0.18857 195 20 H 1S -0.16630 0.01251 0.06781 -0.33302 0.25492 196 2S -0.27180 0.06081 0.00952 -0.54812 0.48707 111 112 113 114 115 V V V V V Eigenvalues -- 1.12579 1.16090 1.17673 1.22698 1.22925 1 1 C 1S 0.01899 -0.00009 0.00537 0.00000 0.00832 2 2S 0.75853 0.13417 0.15935 0.00000 0.13594 3 2PX 0.02655 -0.07935 0.06585 0.00000 -0.01295 4 2PY -0.14967 -0.19634 -0.07006 0.00000 -0.18930 5 2PZ 0.00000 0.00000 0.00000 -0.00576 0.00000 6 3S -1.38028 1.12176 -0.23647 0.00000 -0.18276 7 3PX -0.29481 0.43209 0.14190 0.00000 0.30406 8 3PY -0.41122 0.28648 0.32145 0.00000 1.89773 9 3PZ 0.00000 0.00000 0.00000 0.02790 0.00000 10 4XX 0.03853 0.05916 0.02105 0.00000 0.06693 11 4YY 0.09263 -0.00964 0.01948 0.00000 -0.02941 12 4ZZ -0.03007 -0.03438 -0.02789 0.00000 -0.04217 13 4XY -0.00768 -0.03647 0.03969 0.00000 0.00123 14 4XZ 0.00000 0.00000 0.00000 -0.16371 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.03156 0.00000 16 2 C 1S -0.01919 -0.00399 -0.00283 0.00000 0.00674 17 2S -0.60558 -0.16991 0.08151 0.00000 0.35705 18 2PX 0.01080 -0.02194 0.30227 0.00000 0.01632 19 2PY -0.00889 -0.00362 -0.09739 0.00000 -0.13256 20 2PZ 0.00000 0.00000 0.00000 -0.00607 0.00000 21 3S 1.93034 0.08299 1.65620 0.00000 0.25154 22 3PX -0.98726 -0.42830 -1.16155 0.00000 0.86806 23 3PY -0.04884 0.02682 -0.00558 0.00000 -0.29958 24 3PZ 0.00000 0.00000 0.00000 0.02818 0.00000 25 4XX -0.06012 0.00137 -0.01918 0.00000 0.10808 26 4YY -0.04171 -0.02189 0.08212 0.00000 -0.01140 27 4ZZ 0.01947 -0.00320 -0.05714 0.00000 -0.04914 28 4XY 0.06640 0.01408 0.05360 0.00000 0.00192 29 4XZ 0.00000 0.00000 0.00000 0.06190 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.15545 0.00000 31 3 C 1S -0.00400 0.01328 0.00861 0.00000 -0.01208 32 2S 0.24878 0.34093 0.22822 0.00000 -0.53415 33 2PX -0.00017 -0.11575 0.13939 0.00000 -0.14660 34 2PY 0.02012 -0.22649 0.25567 0.00000 -0.24663 35 2PZ 0.00000 0.00000 0.00000 0.02613 0.00000 36 3S 0.44814 -1.71445 -0.58901 0.00000 0.62123 37 3PX 1.52887 0.67978 -0.15081 0.00000 -0.65607 38 3PY -1.05309 1.19725 -1.66376 0.00000 -0.53653 39 3PZ 0.00000 0.00000 0.00000 -0.03351 0.00000 40 4XX 0.04936 0.04984 -0.02118 0.00000 -0.03880 41 4YY -0.00285 0.00743 0.05575 0.00000 -0.02097 42 4ZZ -0.00002 -0.00933 -0.03036 0.00000 0.00125 43 4XY -0.00903 0.09039 -0.00313 0.00000 -0.02358 44 4XZ 0.00000 0.00000 0.00000 0.02145 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.17738 0.00000 46 4 C 1S 0.00558 -0.00861 0.00775 0.00000 0.03531 47 2S 0.06445 -0.15821 0.18096 0.00000 0.76619 48 2PX -0.11968 0.28411 0.11434 0.00000 -0.08474 49 2PY -0.18693 -0.26961 -0.21001 0.00000 -0.41985 50 2PZ 0.00000 0.00000 0.00000 -0.01110 0.00000 51 3S -0.51059 0.66078 -0.72879 0.00000 -3.06419 52 3PX 2.23091 -1.35177 -0.22448 0.00000 0.73096 53 3PY -0.35563 -0.21704 -0.14591 0.00000 3.75208 54 3PZ 0.00000 0.00000 0.00000 0.02271 0.00000 55 4XX -0.01211 -0.03459 -0.00968 0.00000 0.02282 56 4YY 0.00029 0.01823 0.03042 0.00000 0.06735 57 4ZZ 0.01366 0.00241 -0.00740 0.00000 -0.03733 58 4XY 0.01585 0.00540 -0.01357 0.00000 -0.01183 59 4XZ 0.00000 0.00000 0.00000 -0.27822 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.23233 0.00000 61 5 C 1S 0.00150 -0.00490 -0.00651 0.00000 0.00707 62 2S -0.05114 -0.06356 -0.19501 0.00000 -0.20264 63 2PX -0.13652 0.12014 0.33891 0.00000 0.11020 64 2PY -0.07261 -0.02788 -0.42119 0.00000 -0.02487 65 2PZ 0.00000 0.00000 0.00000 -0.01529 0.00000 66 3S -0.13615 0.09991 0.17334 0.00000 -1.31032 67 3PX 0.40305 -1.32732 -1.86019 0.00000 0.62274 68 3PY 2.32863 0.09898 1.64941 0.00000 -0.98501 69 3PZ 0.00000 0.00000 0.00000 0.03606 0.00000 70 4XX 0.01085 -0.02935 -0.00473 0.00000 -0.01764 71 4YY -0.01774 0.01195 -0.02327 0.00000 -0.00579 72 4ZZ -0.00039 0.00912 0.00574 0.00000 -0.01121 73 4XY -0.03532 0.02341 -0.01015 0.00000 -0.02036 74 4XZ 0.00000 0.00000 0.00000 0.34483 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.10760 0.00000 76 6 C 1S -0.00168 0.00895 0.01077 0.00000 -0.00098 77 2S -0.45964 0.18548 0.08256 0.00000 0.09152 78 2PX -0.04330 -0.19688 0.35922 0.00000 -0.19617 79 2PY 0.02554 0.01913 -0.01959 0.00000 0.00078 80 2PZ 0.00000 0.00000 0.00000 0.02527 0.00000 81 3S -0.17503 -0.67506 -1.40084 0.00000 1.21484 82 3PX 0.60159 1.39301 -0.91903 0.00000 0.13249 83 3PY 1.29524 -0.25729 0.30296 0.00000 -1.04062 84 3PZ 0.00000 0.00000 0.00000 -0.03576 0.00000 85 4XX -0.01584 0.00474 0.07945 0.00000 0.04123 86 4YY -0.07615 0.00747 -0.05908 0.00000 0.02474 87 4ZZ 0.01292 -0.01093 -0.00708 0.00000 -0.05060 88 4XY -0.04469 -0.05276 0.02144 0.00000 -0.01922 89 4XZ 0.00000 0.00000 0.00000 0.13446 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.11664 0.00000 91 7 H 1S -0.28906 -0.18367 0.21988 0.00000 0.02327 92 2S -0.55325 -0.34908 0.43087 0.00000 -0.03651 93 8 C 1S 0.00057 -0.00074 -0.00119 0.00000 -0.00221 94 2S 0.37264 0.02788 -0.03440 0.00000 -0.25310 95 2PX -0.19731 0.17434 -0.16050 0.00000 0.14559 96 2PY 0.19911 0.06356 -0.30053 0.00000 0.20779 97 2PZ 0.00000 0.00000 0.00000 0.02106 0.00000 98 3S 0.22131 0.08922 0.44406 0.00000 -0.69250 99 3PX -0.82016 -1.19242 -0.24645 0.00000 -0.13351 100 3PY -1.34438 0.17486 2.11466 0.00000 -0.58743 101 3PZ 0.00000 0.00000 0.00000 -0.05232 0.00000 102 4XX 0.07353 0.06431 0.02834 0.00000 0.03187 103 4YY 0.00504 -0.04723 -0.03314 0.00000 -0.04589 104 4ZZ -0.01389 0.00970 -0.00093 0.00000 -0.00397 105 4XY -0.01418 0.04985 -0.05569 0.00000 -0.00861 106 4XZ 0.00000 0.00000 0.00000 -0.11627 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.24887 0.00000 108 9 C 1S 0.00550 -0.02441 0.00141 0.00000 0.03877 109 2S -0.07998 -0.73286 -0.06674 0.00000 0.70809 110 2PX -0.10272 0.20067 -0.04417 0.00000 0.09918 111 2PY -0.08880 -0.01353 -0.21361 0.00000 -0.23304 112 2PZ 0.00000 0.00000 0.00000 -0.01625 0.00000 113 3S -1.53710 1.77020 0.14143 0.00000 -3.65742 114 3PX 1.11514 0.29467 1.12330 0.00000 -0.25450 115 3PY -0.27745 0.14148 1.92605 0.00000 2.04210 116 3PZ 0.00000 0.00000 0.00000 0.06928 0.00000 117 4XX -0.00107 -0.04910 -0.04890 0.00000 0.08400 118 4YY -0.03754 -0.08015 0.01871 0.00000 -0.01772 119 4ZZ 0.01329 0.05094 0.02179 0.00000 -0.01324 120 4XY 0.00998 -0.02918 -0.02765 0.00000 0.00131 121 4XZ 0.00000 0.00000 0.00000 -0.15290 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.23649 0.00000 123 10 C 1S 0.00150 0.00629 -0.01112 0.00000 -0.01551 124 2S 0.21472 0.28337 -0.15546 0.00000 -0.19736 125 2PX 0.01908 -0.00342 -0.05119 0.00000 0.13803 126 2PY -0.02633 0.08147 -0.27158 0.00000 -0.07202 127 2PZ 0.00000 0.00000 0.00000 -0.00145 0.00000 128 3S 0.54184 -0.74638 -0.02756 0.00000 2.14472 129 3PX 0.14103 0.66927 1.74775 0.00000 0.55110 130 3PY 1.06054 0.40020 1.28818 0.00000 0.03862 131 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 132 4XX 0.01127 -0.00936 -0.06596 0.00000 0.04270 133 4YY 0.05410 0.02759 0.01036 0.00000 -0.04120 134 4ZZ -0.01037 0.00633 0.04788 0.00000 -0.00709 135 4XY 0.04628 -0.06501 0.05280 0.00000 0.06551 136 4XZ 0.00000 0.00000 0.00000 0.27430 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00132 0.00000 138 11 C 1S -0.00705 -0.00103 -0.00984 0.00000 -0.02546 139 2S -0.45128 -0.05431 -0.19614 0.00000 -0.26845 140 2PX -0.12712 0.33246 -0.25168 0.00000 0.12015 141 2PY -0.07813 0.05955 0.08338 0.00000 0.03552 142 2PZ 0.00000 0.00000 0.00000 0.02405 0.00000 143 3S 0.36081 0.50800 0.96338 0.00000 3.60996 144 3PX -0.68925 -0.94783 1.17187 0.00000 -0.96377 145 3PY -0.12291 -1.18920 -1.19078 0.00000 1.77457 146 3PZ 0.00000 0.00000 0.00000 -0.03440 0.00000 147 4XX -0.07745 -0.03711 -0.05485 0.00000 -0.11967 148 4YY -0.01352 0.01211 0.02967 0.00000 0.12172 149 4ZZ 0.02964 0.00029 0.02208 0.00000 -0.01141 150 4XY -0.01707 -0.06358 0.03654 0.00000 -0.00485 151 4XZ 0.00000 0.00000 0.00000 -0.14509 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.23203 0.00000 153 12 H 1S -0.17095 -0.31873 0.01561 0.00000 -0.27042 154 2S -0.29994 -0.69317 0.12358 0.00000 -0.27206 155 13 H 1S 0.23659 0.20052 0.27666 0.00000 -0.14930 156 2S 0.36288 0.26195 0.64766 0.00000 -0.08678 157 14 C 1S -0.00050 0.01580 0.00131 0.00000 -0.02291 158 2S -0.10754 0.20308 -0.12168 0.00000 -0.49487 159 2PX 0.14199 -0.11780 -0.00599 0.00000 0.02966 160 2PY -0.05533 0.01251 0.10155 0.00000 0.03061 161 2PZ 0.00000 0.00000 0.00000 0.02159 0.00000 162 3S -0.35361 -0.58481 0.69534 0.00000 2.41622 163 3PX -0.55909 0.92846 -0.08720 0.00000 -1.60563 164 3PY -0.05001 -0.38375 -0.90950 0.00000 -0.11934 165 3PZ 0.00000 0.00000 0.00000 -0.07671 0.00000 166 4XX -0.04827 0.04670 0.07389 0.00000 0.01850 167 4YY 0.01131 -0.03013 -0.09572 0.00000 -0.04969 168 4ZZ 0.00778 0.01280 0.01782 0.00000 0.00328 169 4XY 0.05709 -0.03061 -0.00010 0.00000 -0.03357 170 4XZ 0.00000 0.00000 0.00000 -0.03070 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.04567 0.00000 172 15 O 1S -0.00555 0.00837 0.00429 0.00000 -0.01291 173 2S 0.02187 0.12692 0.11789 0.00000 -0.06250 174 2PX -0.20181 0.09411 -0.02512 0.00000 -0.13806 175 2PY 0.37641 -0.38774 -0.25857 0.00000 0.13543 176 2PZ 0.00000 0.00000 0.00000 -0.04355 0.00000 177 3S 0.30492 -0.50971 -0.19363 0.00000 0.50755 178 3PX 0.25388 -0.12748 0.07304 0.00000 0.13939 179 3PY -0.63431 0.71876 0.55538 0.00000 -0.28507 180 3PZ 0.00000 0.00000 0.00000 0.09421 0.00000 181 4XX 0.05252 -0.00630 0.00245 0.00000 -0.05274 182 4YY -0.01819 0.06085 0.03885 0.00000 -0.03539 183 4ZZ -0.03339 0.05158 0.03563 0.00000 -0.00093 184 4XY -0.03465 0.04764 0.03660 0.00000 -0.00475 185 4XZ 0.00000 0.00000 0.00000 0.02112 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 187 16 H 1S -0.07404 0.04458 -0.14902 0.00000 -0.25296 188 2S 0.02382 -0.07804 -0.49735 0.00000 -0.35580 189 17 H 1S 0.12389 0.36947 -0.07268 0.00000 0.02768 190 2S 0.76174 0.19015 -0.54573 0.00000 0.27346 191 18 H 1S 0.23002 0.32543 -0.17219 0.00000 -0.28383 192 2S 0.35428 0.69820 -0.31753 0.00000 -0.39962 193 19 H 1S -0.38124 -0.12691 -0.33091 0.00000 0.22409 194 2S -0.50140 -0.18346 -0.59956 0.00000 0.31315 195 20 H 1S 0.27104 -0.11963 -0.07154 0.00000 -0.46198 196 2S 0.30841 -0.24952 -0.12300 0.00000 -0.72717 116 117 118 119 120 V V V V V Eigenvalues -- 1.24023 1.25589 1.29855 1.31832 1.37257 1 1 C 1S 0.00000 0.00836 0.00611 0.00000 -0.00493 2 2S 0.00000 0.33477 0.00386 0.00000 -0.19347 3 2PX 0.00000 0.07647 0.06245 0.00000 -0.00065 4 2PY 0.00000 -0.00256 0.05277 0.00000 0.08857 5 2PZ 0.01353 0.00000 0.00000 -0.00998 0.00000 6 3S 0.00000 -0.40370 -1.09697 0.00000 0.03490 7 3PX 0.00000 -0.26822 -0.58825 0.00000 -0.05461 8 3PY 0.00000 -0.91632 0.80817 0.00000 -0.45903 9 3PZ -0.02044 0.00000 0.00000 0.01431 0.00000 10 4XX 0.00000 -0.00681 -0.02054 0.00000 -0.03236 11 4YY 0.00000 0.06121 -0.01796 0.00000 -0.00480 12 4ZZ 0.00000 -0.01847 0.03281 0.00000 0.02690 13 4XY 0.00000 0.06731 0.00448 0.00000 -0.06515 14 4XZ -0.27105 0.00000 0.00000 0.09065 0.00000 15 4YZ -0.04623 0.00000 0.00000 0.00161 0.00000 16 2 C 1S 0.00000 0.00769 -0.00590 0.00000 -0.01022 17 2S 0.00000 0.07510 -0.02194 0.00000 -0.31443 18 2PX 0.00000 0.00526 -0.06074 0.00000 -0.08580 19 2PY 0.00000 -0.06594 0.04514 0.00000 0.07027 20 2PZ 0.01377 0.00000 0.00000 -0.00128 0.00000 21 3S 0.00000 -0.78966 0.50795 0.00000 0.55734 22 3PX 0.00000 -0.77961 1.05475 0.00000 0.68620 23 3PY 0.00000 0.88218 -0.94820 0.00000 -0.46812 24 3PZ -0.01921 0.00000 0.00000 0.03073 0.00000 25 4XX 0.00000 0.02536 0.01977 0.00000 -0.06526 26 4YY 0.00000 -0.01466 -0.03737 0.00000 0.02542 27 4ZZ 0.00000 -0.01274 0.02732 0.00000 0.02717 28 4XY 0.00000 0.02362 -0.01464 0.00000 -0.04247 29 4XZ 0.18611 0.00000 0.00000 -0.04059 0.00000 30 4YZ 0.20390 0.00000 0.00000 -0.05734 0.00000 31 3 C 1S 0.00000 -0.00640 -0.02146 0.00000 0.02765 32 2S 0.00000 -0.07327 -0.28926 0.00000 0.36174 33 2PX 0.00000 0.03672 0.10359 0.00000 -0.02300 34 2PY 0.00000 0.04641 -0.07326 0.00000 0.13569 35 2PZ -0.00524 0.00000 0.00000 0.00124 0.00000 36 3S 0.00000 1.48145 2.50788 0.00000 -3.59633 37 3PX 0.00000 0.52351 0.14752 0.00000 -1.25880 38 3PY 0.00000 0.16344 -1.49752 0.00000 0.78129 39 3PZ -0.01561 0.00000 0.00000 -0.07086 0.00000 40 4XX 0.00000 0.04378 0.00126 0.00000 -0.02636 41 4YY 0.00000 0.00597 -0.05058 0.00000 0.01829 42 4ZZ 0.00000 -0.03915 0.03803 0.00000 0.01963 43 4XY 0.00000 -0.02152 -0.10552 0.00000 0.06146 44 4XZ 0.21081 0.00000 0.00000 0.01739 0.00000 45 4YZ -0.20542 0.00000 0.00000 0.05046 0.00000 46 4 C 1S 0.00000 0.01702 0.01044 0.00000 -0.01414 47 2S 0.00000 -0.07866 0.45595 0.00000 -0.12794 48 2PX 0.00000 -0.15793 -0.40720 0.00000 0.39896 49 2PY 0.00000 0.05427 0.14761 0.00000 0.15046 50 2PZ -0.00483 0.00000 0.00000 -0.03817 0.00000 51 3S 0.00000 -3.08914 -0.82514 0.00000 2.20165 52 3PX 0.00000 -0.50191 3.49506 0.00000 -3.59916 53 3PY 0.00000 -0.87856 -1.05735 0.00000 -0.09557 54 3PZ 0.00966 0.00000 0.00000 0.11660 0.00000 55 4XX 0.00000 -0.05859 -0.00291 0.00000 0.01657 56 4YY 0.00000 0.01750 0.01565 0.00000 -0.01994 57 4ZZ 0.00000 -0.00146 0.01645 0.00000 0.02386 58 4XY 0.00000 -0.06165 -0.02753 0.00000 0.02811 59 4XZ -0.22537 0.00000 0.00000 0.01637 0.00000 60 4YZ 0.22763 0.00000 0.00000 0.00748 0.00000 61 5 C 1S 0.00000 0.02291 -0.00825 0.00000 -0.02885 62 2S 0.00000 0.49801 -0.53421 0.00000 -0.46969 63 2PX 0.00000 0.36892 -0.08923 0.00000 -0.31543 64 2PY 0.00000 0.39816 0.19114 0.00000 -0.11638 65 2PZ -0.00489 0.00000 0.00000 -0.03799 0.00000 66 3S 0.00000 -2.74751 -1.21779 0.00000 3.45409 67 3PX 0.00000 -4.03336 0.29523 0.00000 0.59235 68 3PY 0.00000 -2.80563 0.75598 0.00000 1.24686 69 3PZ 0.01909 0.00000 0.00000 0.03156 0.00000 70 4XX 0.00000 -0.01868 -0.08597 0.00000 -0.00548 71 4YY 0.00000 0.06046 -0.01862 0.00000 -0.02470 72 4ZZ 0.00000 -0.01865 0.04455 0.00000 0.03403 73 4XY 0.00000 -0.01974 -0.03093 0.00000 0.05364 74 4XZ -0.06582 0.00000 0.00000 0.07345 0.00000 75 4YZ 0.31179 0.00000 0.00000 -0.08338 0.00000 76 6 C 1S 0.00000 -0.02716 0.00299 0.00000 0.02481 77 2S 0.00000 -0.57658 0.09603 0.00000 0.37341 78 2PX 0.00000 0.17666 -0.01515 0.00000 -0.08965 79 2PY 0.00000 -0.15198 0.00849 0.00000 0.02855 80 2PZ -0.00569 0.00000 0.00000 0.03140 0.00000 81 3S 0.00000 3.63220 0.30328 0.00000 -2.45579 82 3PX 0.00000 1.06526 -0.79804 0.00000 0.07132 83 3PY 0.00000 -0.61360 0.45806 0.00000 1.26151 84 3PZ -0.01551 0.00000 0.00000 -0.06092 0.00000 85 4XX 0.00000 -0.11330 0.01095 0.00000 0.04990 86 4YY 0.00000 0.07904 0.02313 0.00000 -0.04417 87 4ZZ 0.00000 0.00071 -0.00678 0.00000 0.01441 88 4XY 0.00000 -0.03323 0.01246 0.00000 -0.01110 89 4XZ 0.05493 0.00000 0.00000 -0.02848 0.00000 90 4YZ -0.28801 0.00000 0.00000 0.09990 0.00000 91 7 H 1S 0.00000 -0.40858 0.10117 0.00000 0.08339 92 2S 0.00000 -0.61913 0.11347 0.00000 -0.06185 93 8 C 1S 0.00000 0.00155 0.02066 0.00000 0.01863 94 2S 0.00000 -0.18000 0.48225 0.00000 0.15421 95 2PX 0.00000 0.03717 -0.13691 0.00000 0.09913 96 2PY 0.00000 0.10784 -0.15364 0.00000 0.05408 97 2PZ 0.02949 0.00000 0.00000 0.05851 0.00000 98 3S 0.00000 -1.21410 -1.38528 0.00000 -3.73156 99 3PX 0.00000 -0.86960 -1.75568 0.00000 -1.90261 100 3PY 0.00000 4.18943 1.16725 0.00000 0.20836 101 3PZ -0.03543 0.00000 0.00000 -0.01076 0.00000 102 4XX 0.00000 0.04298 0.06560 0.00000 0.05639 103 4YY 0.00000 -0.06443 0.02478 0.00000 -0.07355 104 4ZZ 0.00000 -0.00528 -0.04119 0.00000 0.03022 105 4XY 0.00000 -0.02709 0.08420 0.00000 0.07330 106 4XZ 0.18107 0.00000 0.00000 0.06779 0.00000 107 4YZ -0.09118 0.00000 0.00000 0.25950 0.00000 108 9 C 1S 0.00000 -0.00415 -0.02402 0.00000 0.01046 109 2S 0.00000 0.07852 -0.61232 0.00000 0.16039 110 2PX 0.00000 -0.29631 -0.52322 0.00000 -0.30242 111 2PY 0.00000 -0.18526 0.12262 0.00000 -0.47611 112 2PZ -0.04002 0.00000 0.00000 0.03567 0.00000 113 3S 0.00000 2.18030 2.54708 0.00000 -1.20655 114 3PX 0.00000 2.35272 5.47409 0.00000 2.70348 115 3PY 0.00000 4.42920 -0.22439 0.00000 3.98305 116 3PZ 0.08554 0.00000 0.00000 -0.02472 0.00000 117 4XX 0.00000 0.05159 -0.04619 0.00000 0.00178 118 4YY 0.00000 0.00953 0.00945 0.00000 -0.02840 119 4ZZ 0.00000 -0.04067 -0.00957 0.00000 0.03483 120 4XY 0.00000 0.02331 0.00839 0.00000 0.00814 121 4XZ 0.17822 0.00000 0.00000 0.42443 0.00000 122 4YZ 0.09885 0.00000 0.00000 -0.32117 0.00000 123 10 C 1S 0.00000 -0.01197 -0.01331 0.00000 -0.02557 124 2S 0.00000 0.00281 0.14392 0.00000 -0.36044 125 2PX 0.00000 0.04345 -0.06884 0.00000 0.26744 126 2PY 0.00000 0.17275 0.18602 0.00000 -0.03263 127 2PZ -0.01186 0.00000 0.00000 0.04931 0.00000 128 3S 0.00000 2.40008 2.97930 0.00000 2.51702 129 3PX 0.00000 1.72020 0.71534 0.00000 1.87327 130 3PY 0.00000 -1.30632 2.04080 0.00000 -0.51029 131 3PZ 0.02564 0.00000 0.00000 0.01420 0.00000 132 4XX 0.00000 0.09226 0.02354 0.00000 0.01611 133 4YY 0.00000 -0.07228 0.02336 0.00000 -0.09828 134 4ZZ 0.00000 -0.02680 -0.01461 0.00000 0.06432 135 4XY 0.00000 0.05034 0.03986 0.00000 0.05990 136 4XZ -0.17811 0.00000 0.00000 -0.09157 0.00000 137 4YZ -0.06812 0.00000 0.00000 -0.21950 0.00000 138 11 C 1S 0.00000 0.00195 -0.00409 0.00000 0.00140 139 2S 0.00000 0.19520 -0.16826 0.00000 0.14055 140 2PX 0.00000 0.08653 -0.18516 0.00000 0.02716 141 2PY 0.00000 0.03203 0.12115 0.00000 -0.04772 142 2PZ 0.01640 0.00000 0.00000 -0.00803 0.00000 143 3S 0.00000 0.63805 -0.78871 0.00000 -0.23876 144 3PX 0.00000 0.17938 -1.62387 0.00000 2.33051 145 3PY 0.00000 -0.03856 -0.69176 0.00000 -0.24463 146 3PZ -0.00812 0.00000 0.00000 -0.02501 0.00000 147 4XX 0.00000 0.01894 -0.06217 0.00000 0.00742 148 4YY 0.00000 0.04165 -0.01969 0.00000 -0.02654 149 4ZZ 0.00000 -0.03894 0.04710 0.00000 0.03688 150 4XY 0.00000 -0.00469 -0.03973 0.00000 0.04182 151 4XZ -0.01159 0.00000 0.00000 -0.03028 0.00000 152 4YZ -0.20420 0.00000 0.00000 -0.05091 0.00000 153 12 H 1S 0.00000 -0.01310 -0.32070 0.00000 0.51112 154 2S 0.00000 0.01619 -0.54144 0.00000 0.81216 155 13 H 1S 0.00000 -0.48962 0.29352 0.00000 -0.28350 156 2S 0.00000 -0.61005 0.55065 0.00000 -0.36999 157 14 C 1S 0.00000 0.00304 0.03553 0.00000 -0.00063 158 2S 0.00000 -0.01206 0.28583 0.00000 -0.27457 159 2PX 0.00000 -0.14226 0.07513 0.00000 -0.02165 160 2PY 0.00000 -0.03279 -0.16964 0.00000 -0.10022 161 2PZ 0.00710 0.00000 0.00000 -0.01343 0.00000 162 3S 0.00000 0.11048 -3.95979 0.00000 0.90523 163 3PX 0.00000 -0.44711 1.33224 0.00000 -0.95005 164 3PY 0.00000 -1.57956 -1.75882 0.00000 -1.06834 165 3PZ -0.06856 0.00000 0.00000 -0.11187 0.00000 166 4XX 0.00000 0.06230 -0.02002 0.00000 0.02587 167 4YY 0.00000 -0.05288 0.01877 0.00000 -0.06214 168 4ZZ 0.00000 -0.01393 -0.01476 0.00000 0.03497 169 4XY 0.00000 -0.01089 0.06880 0.00000 0.00567 170 4XZ -0.04525 0.00000 0.00000 -0.40659 0.00000 171 4YZ 0.09042 0.00000 0.00000 0.29300 0.00000 172 15 O 1S 0.00000 -0.01498 -0.00163 0.00000 -0.00383 173 2S 0.00000 -0.02489 0.08432 0.00000 0.19474 174 2PX 0.00000 -0.13363 -0.06449 0.00000 -0.21264 175 2PY 0.00000 -0.27442 -0.21303 0.00000 -0.06773 176 2PZ -0.00119 0.00000 0.00000 0.02484 0.00000 177 3S 0.00000 0.61932 0.24295 0.00000 0.11900 178 3PX 0.00000 -0.03158 -0.10818 0.00000 0.25125 179 3PY 0.00000 0.53631 0.45521 0.00000 0.10829 180 3PZ 0.02449 0.00000 0.00000 0.12557 0.00000 181 4XX 0.00000 -0.06177 0.06247 0.00000 0.04176 182 4YY 0.00000 0.02241 0.09075 0.00000 0.05713 183 4ZZ 0.00000 -0.05114 -0.10481 0.00000 0.00321 184 4XY 0.00000 0.02554 -0.01118 0.00000 -0.00551 185 4XZ -0.00216 0.00000 0.00000 0.08781 0.00000 186 4YZ 0.03278 0.00000 0.00000 0.18310 0.00000 187 16 H 1S 0.00000 -0.35636 -0.09165 0.00000 -0.34518 188 2S 0.00000 -0.57783 -0.22743 0.00000 -0.45821 189 17 H 1S 0.00000 -0.15255 0.37338 0.00000 0.59861 190 2S 0.00000 -0.46739 0.37101 0.00000 0.95984 191 18 H 1S 0.00000 -0.01004 -0.32428 0.00000 0.10169 192 2S 0.00000 0.00520 -0.40791 0.00000 0.03823 193 19 H 1S 0.00000 -0.23795 0.33022 0.00000 0.12171 194 2S 0.00000 -0.35817 0.54231 0.00000 0.21795 195 20 H 1S 0.00000 0.28692 -0.13393 0.00000 0.08395 196 2S 0.00000 0.44543 -0.17198 0.00000 0.15140 121 122 123 124 125 V V V V V Eigenvalues -- 1.37723 1.40524 1.43916 1.45903 1.46847 1 1 C 1S 0.00000 0.00000 0.01820 0.00000 0.00000 2 2S 0.00000 0.00000 0.41719 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.22353 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.12911 0.00000 0.00000 5 2PZ 0.02269 0.05152 0.00000 -0.09421 0.06164 6 3S 0.00000 0.00000 -1.64917 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04079 0.00000 0.00000 8 3PY 0.00000 0.00000 2.04827 0.00000 0.00000 9 3PZ 0.09604 -0.02190 0.00000 0.01523 -0.00918 10 4XX 0.00000 0.00000 0.03805 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.02294 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00996 0.00000 0.00000 13 4XY 0.00000 0.00000 0.11019 0.00000 0.00000 14 4XZ -0.06061 -0.17021 0.00000 -0.19063 -0.08269 15 4YZ 0.02610 0.28264 0.00000 -0.42463 0.24494 16 2 C 1S 0.00000 0.00000 0.01735 0.00000 0.00000 17 2S 0.00000 0.00000 0.41501 0.00000 0.00000 18 2PX 0.00000 0.00000 0.24103 0.00000 0.00000 19 2PY 0.00000 0.00000 0.13119 0.00000 0.00000 20 2PZ -0.02720 0.04678 0.00000 -0.11351 0.01297 21 3S 0.00000 0.00000 -1.57971 0.00000 0.00000 22 3PX 0.00000 0.00000 -1.73510 0.00000 0.00000 23 3PY 0.00000 0.00000 0.93987 0.00000 0.00000 24 3PZ -0.08035 -0.03957 0.00000 -0.01108 -0.04192 25 4XX 0.00000 0.00000 0.07958 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.06799 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.01220 0.00000 0.00000 28 4XY 0.00000 0.00000 0.07869 0.00000 0.00000 29 4XZ -0.02910 -0.14495 0.00000 0.49244 -0.08657 30 4YZ -0.12435 0.27672 0.00000 -0.15226 0.02585 31 3 C 1S 0.00000 0.00000 -0.04238 0.00000 0.00000 32 2S 0.00000 0.00000 -0.86064 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.20943 0.00000 0.00000 34 2PY 0.00000 0.00000 -0.10704 0.00000 0.00000 35 2PZ 0.06172 0.06526 0.00000 -0.01931 -0.01204 36 3S 0.00000 0.00000 4.24820 0.00000 0.00000 37 3PX 0.00000 0.00000 3.78621 0.00000 0.00000 38 3PY 0.00000 0.00000 1.28697 0.00000 0.00000 39 3PZ -0.00526 0.04983 0.00000 0.07216 0.03388 40 4XX 0.00000 0.00000 0.01007 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.07839 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.05165 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00948 0.00000 0.00000 44 4XZ -0.28440 -0.28777 0.00000 0.05605 -0.01783 45 4YZ 0.16837 -0.20711 0.00000 0.13630 0.04644 46 4 C 1S 0.00000 0.00000 0.02189 0.00000 0.00000 47 2S 0.00000 0.00000 0.40937 0.00000 0.00000 48 2PX 0.00000 0.00000 0.10470 0.00000 0.00000 49 2PY 0.00000 0.00000 0.23562 0.00000 0.00000 50 2PZ -0.00879 -0.02523 0.00000 0.04707 -0.00849 51 3S 0.00000 0.00000 -2.52389 0.00000 0.00000 52 3PX 0.00000 0.00000 1.13442 0.00000 0.00000 53 3PY 0.00000 0.00000 -2.28175 0.00000 0.00000 54 3PZ 0.02738 0.07442 0.00000 -0.04258 0.05855 55 4XX 0.00000 0.00000 0.02212 0.00000 0.00000 56 4YY 0.00000 0.00000 -0.00833 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.01039 0.00000 0.00000 58 4XY 0.00000 0.00000 0.03483 0.00000 0.00000 59 4XZ 0.17310 0.10475 0.00000 0.09092 0.16907 60 4YZ -0.32384 -0.21361 0.00000 -0.15890 0.20085 61 5 C 1S 0.00000 0.00000 0.02477 0.00000 0.00000 62 2S 0.00000 0.00000 0.42483 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.24164 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.04088 0.00000 0.00000 65 2PZ -0.00538 -0.02797 0.00000 0.05053 0.00495 66 3S 0.00000 0.00000 -3.04830 0.00000 0.00000 67 3PX 0.00000 0.00000 1.10860 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.84250 0.00000 0.00000 69 3PZ 0.01068 0.04834 0.00000 -0.16385 -0.15678 70 4XX 0.00000 0.00000 0.02763 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.01035 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00738 0.00000 0.00000 73 4XY 0.00000 0.00000 0.02556 0.00000 0.00000 74 4XZ -0.16799 0.11416 0.00000 0.13813 -0.15735 75 4YZ 0.33108 -0.14675 0.00000 -0.08010 0.09346 76 6 C 1S 0.00000 0.00000 -0.03847 0.00000 0.00000 77 2S 0.00000 0.00000 -0.85605 0.00000 0.00000 78 2PX 0.00000 0.00000 0.22583 0.00000 0.00000 79 2PY 0.00000 0.00000 0.15718 0.00000 0.00000 80 2PZ -0.05998 0.06180 0.00000 0.00115 0.03399 81 3S 0.00000 0.00000 3.59536 0.00000 0.00000 82 3PX 0.00000 0.00000 -3.31681 0.00000 0.00000 83 3PY 0.00000 0.00000 -2.03263 0.00000 0.00000 84 3PZ -0.04009 0.04508 0.00000 0.06947 0.03783 85 4XX 0.00000 0.00000 -0.02888 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.03488 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.04626 0.00000 0.00000 88 4XY 0.00000 0.00000 0.05464 0.00000 0.00000 89 4XZ -0.06797 0.33344 0.00000 -0.05773 0.18224 90 4YZ -0.32003 0.07559 0.00000 -0.03183 -0.05106 91 7 H 1S 0.00000 0.00000 0.60171 0.00000 0.00000 92 2S 0.00000 0.00000 1.10519 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 -0.00245 0.00000 0.00000 94 2S 0.00000 0.00000 -0.24257 0.00000 0.00000 95 2PX 0.00000 0.00000 0.11874 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.09212 0.00000 0.00000 97 2PZ 0.07757 -0.01942 0.00000 -0.02430 0.10957 98 3S 0.00000 0.00000 -0.02353 0.00000 0.00000 99 3PX 0.00000 0.00000 -0.93739 0.00000 0.00000 100 3PY 0.00000 0.00000 0.34253 0.00000 0.00000 101 3PZ 0.02096 -0.10685 0.00000 0.04994 0.04907 102 4XX 0.00000 0.00000 -0.01154 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.00122 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00818 0.00000 0.00000 105 4XY 0.00000 0.00000 0.03966 0.00000 0.00000 106 4XZ 0.33931 -0.14746 0.00000 -0.10535 0.24500 107 4YZ -0.07902 -0.12193 0.00000 0.07460 0.23958 108 9 C 1S 0.00000 0.00000 -0.00276 0.00000 0.00000 109 2S 0.00000 0.00000 -0.07855 0.00000 0.00000 110 2PX 0.00000 0.00000 -0.16932 0.00000 0.00000 111 2PY 0.00000 0.00000 0.03005 0.00000 0.00000 112 2PZ -0.00044 0.02518 0.00000 0.03531 -0.00618 113 3S 0.00000 0.00000 0.97707 0.00000 0.00000 114 3PX 0.00000 0.00000 1.38079 0.00000 0.00000 115 3PY 0.00000 0.00000 -0.27561 0.00000 0.00000 116 3PZ -0.11251 -0.02824 0.00000 -0.05392 0.02594 117 4XX 0.00000 0.00000 0.01741 0.00000 0.00000 118 4YY 0.00000 0.00000 0.01065 0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.02128 0.00000 0.00000 120 4XY 0.00000 0.00000 0.01143 0.00000 0.00000 121 4XZ 0.11569 0.16763 0.00000 0.02497 -0.17802 122 4YZ 0.02270 0.17350 0.00000 0.00099 -0.29146 123 10 C 1S 0.00000 0.00000 0.00642 0.00000 0.00000 124 2S 0.00000 0.00000 0.17997 0.00000 0.00000 125 2PX 0.00000 0.00000 0.01709 0.00000 0.00000 126 2PY 0.00000 0.00000 0.11217 0.00000 0.00000 127 2PZ 0.03947 -0.00211 0.00000 -0.05355 -0.11733 128 3S 0.00000 0.00000 0.33895 0.00000 0.00000 129 3PX 0.00000 0.00000 -0.15765 0.00000 0.00000 130 3PY 0.00000 0.00000 -0.47918 0.00000 0.00000 131 3PZ 0.09575 0.07251 0.00000 0.01708 -0.04994 132 4XX 0.00000 0.00000 0.03685 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00293 0.00000 0.00000 134 4ZZ 0.00000 0.00000 -0.02226 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00843 0.00000 0.00000 136 4XZ 0.08537 -0.25796 0.00000 -0.16975 0.05224 137 4YZ -0.11000 0.04193 0.00000 0.25954 0.42656 138 11 C 1S 0.00000 0.00000 -0.00277 0.00000 0.00000 139 2S 0.00000 0.00000 -0.28630 0.00000 0.00000 140 2PX 0.00000 0.00000 -0.03566 0.00000 0.00000 141 2PY 0.00000 0.00000 -0.15473 0.00000 0.00000 142 2PZ -0.05920 -0.05728 0.00000 -0.11469 -0.02737 143 3S 0.00000 0.00000 -0.46607 0.00000 0.00000 144 3PX 0.00000 0.00000 0.01805 0.00000 0.00000 145 3PY 0.00000 0.00000 0.30416 0.00000 0.00000 146 3PZ -0.02209 -0.12362 0.00000 0.04072 0.06811 147 4XX 0.00000 0.00000 0.01094 0.00000 0.00000 148 4YY 0.00000 0.00000 -0.04948 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.02283 0.00000 0.00000 150 4XY 0.00000 0.00000 -0.01010 0.00000 0.00000 151 4XZ 0.00866 0.28862 0.00000 0.37001 0.26271 152 4YZ 0.31920 0.08773 0.00000 0.10903 -0.11695 153 12 H 1S 0.00000 0.00000 0.07245 0.00000 0.00000 154 2S 0.00000 0.00000 0.08488 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 -0.14874 0.00000 0.00000 156 2S 0.00000 0.00000 -0.19184 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00969 0.00000 0.00000 158 2S 0.00000 0.00000 0.04112 0.00000 0.00000 159 2PX 0.00000 0.00000 0.02728 0.00000 0.00000 160 2PY 0.00000 0.00000 -0.08521 0.00000 0.00000 161 2PZ 0.00849 -0.03447 0.00000 -0.01589 0.06366 162 3S 0.00000 0.00000 -1.09990 0.00000 0.00000 163 3PX 0.00000 0.00000 0.46014 0.00000 0.00000 164 3PY 0.00000 0.00000 -0.27368 0.00000 0.00000 165 3PZ 0.00017 0.05806 0.00000 0.04754 -0.06553 166 4XX 0.00000 0.00000 -0.01530 0.00000 0.00000 167 4YY 0.00000 0.00000 0.02186 0.00000 0.00000 168 4ZZ 0.00000 0.00000 -0.01192 0.00000 0.00000 169 4XY 0.00000 0.00000 0.01164 0.00000 0.00000 170 4XZ -0.02310 -0.03056 0.00000 -0.05423 -0.15852 171 4YZ 0.04896 0.10183 0.00000 0.02407 -0.22366 172 15 O 1S 0.00000 0.00000 0.00022 0.00000 0.00000 173 2S 0.00000 0.00000 0.01103 0.00000 0.00000 174 2PX 0.00000 0.00000 -0.00260 0.00000 0.00000 175 2PY 0.00000 0.00000 -0.06200 0.00000 0.00000 176 2PZ 0.00029 0.01401 0.00000 0.02197 0.03416 177 3S 0.00000 0.00000 0.00385 0.00000 0.00000 178 3PX 0.00000 0.00000 -0.04311 0.00000 0.00000 179 3PY 0.00000 0.00000 0.11613 0.00000 0.00000 180 3PZ 0.00338 -0.03384 0.00000 -0.02345 0.06374 181 4XX 0.00000 0.00000 0.00439 0.00000 0.00000 182 4YY 0.00000 0.00000 0.02332 0.00000 0.00000 183 4ZZ 0.00000 0.00000 -0.01829 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00026 0.00000 0.00000 185 4XZ -0.00119 -0.01669 0.00000 0.01435 0.17030 186 4YZ 0.01533 0.03227 0.00000 0.02638 -0.00020 187 16 H 1S 0.00000 0.00000 0.01092 0.00000 0.00000 188 2S 0.00000 0.00000 0.02103 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.14927 0.00000 0.00000 190 2S 0.00000 0.00000 0.20459 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.57124 0.00000 0.00000 192 2S 0.00000 0.00000 1.08522 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 -0.30872 0.00000 0.00000 194 2S 0.00000 0.00000 -0.55517 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 -0.33139 0.00000 0.00000 196 2S 0.00000 0.00000 -0.58810 0.00000 0.00000 126 127 128 129 130 V V V V V Eigenvalues -- 1.48199 1.48216 1.49062 1.49898 1.52089 1 1 C 1S 0.01867 0.00000 0.00000 -0.01127 -0.01469 2 2S 0.38975 0.00000 0.00000 -0.33077 -0.51595 3 2PX 0.15842 0.00000 0.00000 0.03667 -0.15989 4 2PY -0.13574 0.00000 0.00000 0.07728 0.22092 5 2PZ 0.00000 -0.08117 0.08819 0.00000 0.00000 6 3S -1.28609 0.00000 0.00000 1.74649 -0.07685 7 3PX -0.46496 0.00000 0.00000 0.04205 -0.93037 8 3PY 1.92651 0.00000 0.00000 -1.20055 -1.42853 9 3PZ 0.00000 -0.04715 0.00160 0.00000 0.00000 10 4XX 0.04075 0.00000 0.00000 0.00817 -0.06204 11 4YY 0.01425 0.00000 0.00000 0.02714 0.01468 12 4ZZ -0.04468 0.00000 0.00000 -0.04456 0.02322 13 4XY -0.03033 0.00000 0.00000 -0.02166 0.02306 14 4XZ 0.00000 -0.25994 -0.27156 0.00000 0.00000 15 4YZ 0.00000 -0.24959 0.27358 0.00000 0.00000 16 2 C 1S -0.02042 0.00000 0.00000 0.00545 0.01540 17 2S -0.43458 0.00000 0.00000 0.21123 0.52035 18 2PX -0.04437 0.00000 0.00000 0.02129 0.10577 19 2PY 0.19618 0.00000 0.00000 -0.18809 -0.17849 20 2PZ 0.00000 -0.01719 -0.11606 0.00000 0.00000 21 3S 1.39597 0.00000 0.00000 0.81253 -1.09645 22 3PX 1.49786 0.00000 0.00000 -0.70299 -1.64904 23 3PY -1.48503 0.00000 0.00000 -0.29352 0.42220 24 3PZ 0.00000 -0.02768 -0.01510 0.00000 0.00000 25 4XX 0.00472 0.00000 0.00000 -0.00484 -0.01082 26 4YY -0.03780 0.00000 0.00000 0.07159 0.02861 27 4ZZ 0.01406 0.00000 0.00000 -0.05726 -0.00306 28 4XY -0.01252 0.00000 0.00000 0.00572 0.02126 29 4XZ 0.00000 0.24818 0.24145 0.00000 0.00000 30 4YZ 0.00000 0.29907 -0.28320 0.00000 0.00000 31 3 C 1S -0.00768 0.00000 0.00000 0.00296 -0.01746 32 2S 0.14737 0.00000 0.00000 0.09255 -0.00158 33 2PX 0.27113 0.00000 0.00000 0.02994 0.03339 34 2PY -0.16659 0.00000 0.00000 0.10844 -0.02967 35 2PZ 0.00000 0.11795 -0.07570 0.00000 0.00000 36 3S 1.83659 0.00000 0.00000 0.10854 2.52803 37 3PX 0.78539 0.00000 0.00000 -0.99410 0.44041 38 3PY -0.61093 0.00000 0.00000 -2.73923 -1.86255 39 3PZ 0.00000 0.06981 0.04523 0.00000 0.00000 40 4XX 0.05288 0.00000 0.00000 -0.03889 -0.04284 41 4YY -0.02434 0.00000 0.00000 0.03914 -0.01433 42 4ZZ -0.01505 0.00000 0.00000 -0.01029 0.03854 43 4XY -0.06660 0.00000 0.00000 -0.03779 -0.04722 44 4XZ 0.00000 -0.24992 0.17184 0.00000 0.00000 45 4YZ 0.00000 -0.20130 0.37750 0.00000 0.00000 46 4 C 1S -0.00074 0.00000 0.00000 -0.00212 -0.04610 47 2S -0.04046 0.00000 0.00000 -0.01211 -0.67083 48 2PX -0.23238 0.00000 0.00000 -0.16492 -0.34409 49 2PY 0.46501 0.00000 0.00000 -0.20830 -0.16929 50 2PZ 0.00000 -0.01714 -0.00916 0.00000 0.00000 51 3S 0.16112 0.00000 0.00000 -0.08389 5.70905 52 3PX 2.68551 0.00000 0.00000 3.48784 7.33981 53 3PY -5.56934 0.00000 0.00000 4.34114 3.40200 54 3PZ 0.00000 -0.12515 0.05942 0.00000 0.00000 55 4XX 0.04363 0.00000 0.00000 0.00928 -0.03121 56 4YY -0.02507 0.00000 0.00000 -0.04203 -0.04949 57 4ZZ -0.02469 0.00000 0.00000 0.02298 0.04706 58 4XY -0.02310 0.00000 0.00000 0.01128 0.03422 59 4XZ 0.00000 0.30606 0.11590 0.00000 0.00000 60 4YZ 0.00000 0.05232 0.08057 0.00000 0.00000 61 5 C 1S -0.00307 0.00000 0.00000 0.04341 0.02083 62 2S -0.05504 0.00000 0.00000 0.72763 0.22209 63 2PX 0.28255 0.00000 0.00000 -0.04981 -0.43123 64 2PY -0.50063 0.00000 0.00000 -0.27024 -0.16089 65 2PZ 0.00000 -0.01542 -0.01047 0.00000 0.00000 66 3S 0.65704 0.00000 0.00000 -5.43736 -2.07115 67 3PX -3.13152 0.00000 0.00000 1.63801 8.83916 68 3PY 5.63030 0.00000 0.00000 4.75710 2.91611 69 3PZ 0.00000 -0.02582 -0.06641 0.00000 0.00000 70 4XX 0.04789 0.00000 0.00000 0.01958 0.04620 71 4YY -0.02783 0.00000 0.00000 0.04553 0.05934 72 4ZZ -0.02505 0.00000 0.00000 -0.04344 -0.08553 73 4XY -0.02332 0.00000 0.00000 -0.00365 -0.03316 74 4XZ 0.00000 -0.30223 0.02987 0.00000 0.00000 75 4YZ 0.00000 -0.26188 -0.09084 0.00000 0.00000 76 6 C 1S 0.01397 0.00000 0.00000 0.01963 0.01425 77 2S -0.03304 0.00000 0.00000 0.09849 0.03674 78 2PX 0.00142 0.00000 0.00000 -0.07046 0.06941 79 2PY 0.30919 0.00000 0.00000 0.10905 -0.03328 80 2PZ 0.00000 0.05015 0.12677 0.00000 0.00000 81 3S -2.46843 0.00000 0.00000 -3.07654 -1.99317 82 3PX 0.10489 0.00000 0.00000 1.02205 -3.01740 83 3PY 1.38603 0.00000 0.00000 0.98071 1.81435 84 3PZ 0.00000 0.09117 -0.02341 0.00000 0.00000 85 4XX 0.08189 0.00000 0.00000 0.04873 0.07660 86 4YY -0.07919 0.00000 0.00000 -0.00659 -0.00823 87 4ZZ -0.02396 0.00000 0.00000 -0.04305 -0.05147 88 4XY -0.01580 0.00000 0.00000 -0.00921 0.06378 89 4XZ 0.00000 0.01544 0.49617 0.00000 0.00000 90 4YZ 0.00000 0.13671 0.01303 0.00000 0.00000 91 7 H 1S -0.00048 0.00000 0.00000 -0.17277 0.43271 92 2S -0.12206 0.00000 0.00000 -0.23067 0.74898 93 8 C 1S -0.00676 0.00000 0.00000 -0.05104 0.04893 94 2S 0.11804 0.00000 0.00000 -0.94371 0.54829 95 2PX -0.25402 0.00000 0.00000 0.17589 -0.03503 96 2PY 0.17960 0.00000 0.00000 0.11704 -0.04104 97 2PZ 0.00000 0.02418 -0.01341 0.00000 0.00000 98 3S 1.75913 0.00000 0.00000 6.29119 -7.20861 99 3PX -0.55030 0.00000 0.00000 -3.36495 2.31471 100 3PY 0.83685 0.00000 0.00000 -3.32681 -1.40292 101 3PZ 0.00000 0.07510 0.00899 0.00000 0.00000 102 4XX 0.05163 0.00000 0.00000 0.00011 0.07010 103 4YY -0.02843 0.00000 0.00000 -0.04708 0.02940 104 4ZZ -0.01271 0.00000 0.00000 0.03814 -0.09029 105 4XY -0.08343 0.00000 0.00000 0.03767 0.04092 106 4XZ 0.00000 0.08447 -0.06032 0.00000 0.00000 107 4YZ 0.00000 -0.02287 -0.05237 0.00000 0.00000 108 9 C 1S -0.01357 0.00000 0.00000 -0.00520 -0.01645 109 2S -0.24866 0.00000 0.00000 -0.11156 -0.55875 110 2PX 0.18258 0.00000 0.00000 -0.07648 0.26964 111 2PY -0.29866 0.00000 0.00000 0.13303 -0.44066 112 2PZ 0.00000 -0.01332 -0.01346 0.00000 0.00000 113 3S 0.90526 0.00000 0.00000 -0.14402 0.89456 114 3PX -2.57326 0.00000 0.00000 -0.04707 -2.95747 115 3PY 2.24804 0.00000 0.00000 -4.27387 3.41357 116 3PZ 0.00000 -0.03498 0.01998 0.00000 0.00000 117 4XX -0.01061 0.00000 0.00000 0.04381 -0.00354 118 4YY -0.03166 0.00000 0.00000 -0.06833 -0.02691 119 4ZZ 0.02920 0.00000 0.00000 0.02843 -0.00235 120 4XY 0.00419 0.00000 0.00000 0.02923 -0.01095 121 4XZ 0.00000 -0.04280 0.00928 0.00000 0.00000 122 4YZ 0.00000 -0.11836 0.02806 0.00000 0.00000 123 10 C 1S 0.01979 0.00000 0.00000 0.04126 0.00184 124 2S 0.38004 0.00000 0.00000 0.93547 0.20556 125 2PX -0.16236 0.00000 0.00000 0.04929 -0.13701 126 2PY 0.11631 0.00000 0.00000 0.27170 0.07624 127 2PZ 0.00000 0.03997 0.04825 0.00000 0.00000 128 3S -1.75019 0.00000 0.00000 -4.20517 0.95987 129 3PX 0.73730 0.00000 0.00000 -1.53621 -0.15361 130 3PY -2.45247 0.00000 0.00000 -2.39840 -1.18018 131 3PZ 0.00000 -0.04216 -0.02829 0.00000 0.00000 132 4XX 0.04172 0.00000 0.00000 0.03961 0.04790 133 4YY -0.00231 0.00000 0.00000 0.01832 -0.02119 134 4ZZ -0.03622 0.00000 0.00000 -0.01885 -0.02971 135 4XY -0.03123 0.00000 0.00000 0.04271 -0.02630 136 4XZ 0.00000 0.20429 0.07880 0.00000 0.00000 137 4YZ 0.00000 -0.17566 -0.18448 0.00000 0.00000 138 11 C 1S 0.01178 0.00000 0.00000 -0.05182 0.00411 139 2S -0.04689 0.00000 0.00000 -0.93746 0.44000 140 2PX 0.03535 0.00000 0.00000 -0.29026 0.20356 141 2PY -0.32439 0.00000 0.00000 -0.03393 0.02189 142 2PZ 0.00000 0.07365 0.04601 0.00000 0.00000 143 3S -1.88946 0.00000 0.00000 5.46638 0.83188 144 3PX 0.17961 0.00000 0.00000 1.82675 -3.21213 145 3PY -1.34631 0.00000 0.00000 3.04783 0.73555 146 3PZ 0.00000 0.06038 -0.00578 0.00000 0.00000 147 4XX 0.08456 0.00000 0.00000 -0.06215 -0.04054 148 4YY -0.06876 0.00000 0.00000 -0.03256 0.04173 149 4ZZ -0.03144 0.00000 0.00000 0.06612 -0.00668 150 4XY -0.01692 0.00000 0.00000 0.02109 -0.06004 151 4XZ 0.00000 -0.23649 -0.19710 0.00000 0.00000 152 4YZ 0.00000 -0.03323 -0.04093 0.00000 0.00000 153 12 H 1S 0.01069 0.00000 0.00000 0.30350 -0.48302 154 2S -0.07953 0.00000 0.00000 0.63082 -0.90082 155 13 H 1S -0.42957 0.00000 0.00000 -0.20821 -0.26878 156 2S -0.78165 0.00000 0.00000 -0.48279 -0.49906 157 14 C 1S -0.00950 0.00000 0.00000 0.01120 -0.01747 158 2S 0.11311 0.00000 0.00000 0.18781 -0.05277 159 2PX -0.19189 0.00000 0.00000 0.02210 -0.13905 160 2PY 0.09724 0.00000 0.00000 -0.02119 0.10339 161 2PZ 0.00000 0.03298 -0.01339 0.00000 0.00000 162 3S 2.03883 0.00000 0.00000 -2.13966 2.35852 163 3PX -0.39167 0.00000 0.00000 1.16405 -1.57249 164 3PY 0.48317 0.00000 0.00000 0.42838 -0.14785 165 3PZ 0.00000 -0.03225 -0.00090 0.00000 0.00000 166 4XX 0.03606 0.00000 0.00000 -0.03585 0.01559 167 4YY -0.03684 0.00000 0.00000 0.04253 -0.00453 168 4ZZ 0.01390 0.00000 0.00000 0.00038 -0.01254 169 4XY -0.02568 0.00000 0.00000 -0.00666 -0.06002 170 4XZ 0.00000 -0.04654 0.05778 0.00000 0.00000 171 4YZ 0.00000 -0.08543 0.05348 0.00000 0.00000 172 15 O 1S 0.00495 0.00000 0.00000 -0.00502 -0.01385 173 2S 0.10012 0.00000 0.00000 -0.24151 -0.09794 174 2PX -0.01673 0.00000 0.00000 0.15607 -0.07913 175 2PY -0.02304 0.00000 0.00000 -0.02529 0.08034 176 2PZ 0.00000 0.00756 -0.01606 0.00000 0.00000 177 3S -0.43797 0.00000 0.00000 0.25370 0.66777 178 3PX 0.14467 0.00000 0.00000 -0.36207 -0.00490 179 3PY 0.07797 0.00000 0.00000 0.03370 -0.22083 180 3PZ 0.00000 0.02804 -0.00859 0.00000 0.00000 181 4XX -0.01323 0.00000 0.00000 -0.11715 -0.02536 182 4YY -0.03583 0.00000 0.00000 -0.06487 0.00877 183 4ZZ 0.10993 0.00000 0.00000 0.03399 -0.08115 184 4XY 0.05165 0.00000 0.00000 0.04675 -0.03924 185 4XZ 0.00000 0.06117 -0.05544 0.00000 0.00000 186 4YZ 0.00000 -0.00653 -0.00562 0.00000 0.00000 187 16 H 1S -0.00242 0.00000 0.00000 0.26662 -0.22391 188 2S -0.00873 0.00000 0.00000 0.31336 -0.23040 189 17 H 1S -0.08237 0.00000 0.00000 0.55060 0.07116 190 2S -0.07842 0.00000 0.00000 1.01342 0.12828 191 18 H 1S -0.04404 0.00000 0.00000 -0.44214 -0.16512 192 2S 0.04917 0.00000 0.00000 -0.78499 -0.35256 193 19 H 1S 0.37430 0.00000 0.00000 -0.15293 -0.23660 194 2S 0.65514 0.00000 0.00000 -0.19458 -0.47281 195 20 H 1S -0.36045 0.00000 0.00000 0.09820 0.28722 196 2S -0.64097 0.00000 0.00000 0.26783 0.47245 131 132 133 134 135 V V V V V Eigenvalues -- 1.53949 1.60377 1.70396 1.74504 1.75332 1 1 C 1S 0.00000 0.00652 0.00839 0.00004 0.00000 2 2S 0.00000 0.13554 0.16657 -0.15560 0.00000 3 2PX 0.00000 0.02597 0.04706 0.06543 0.00000 4 2PY 0.00000 -0.02091 -0.04539 0.03533 0.00000 5 2PZ -0.00586 0.00000 0.00000 0.00000 0.00367 6 3S 0.00000 -0.92559 -0.57156 0.45629 0.00000 7 3PX 0.00000 -0.06935 -0.08952 -0.06563 0.00000 8 3PY 0.00000 0.66794 0.12328 -0.29585 0.00000 9 3PZ 0.00021 0.00000 0.00000 0.00000 -0.00658 10 4XX 0.00000 0.02034 -0.08779 0.07986 0.00000 11 4YY 0.00000 0.03795 -0.08697 -0.03639 0.00000 12 4ZZ 0.00000 -0.07450 0.23534 -0.05166 0.00000 13 4XY 0.00000 0.00324 0.05499 0.10191 0.00000 14 4XZ -0.02116 0.00000 0.00000 0.00000 0.00018 15 4YZ 0.00152 0.00000 0.00000 0.00000 0.03034 16 2 C 1S 0.00000 -0.00746 0.00425 0.00234 0.00000 17 2S 0.00000 -0.19698 0.10634 -0.10288 0.00000 18 2PX 0.00000 -0.03433 0.00992 -0.05910 0.00000 19 2PY 0.00000 0.06708 -0.06525 -0.04343 0.00000 20 2PZ 0.01262 0.00000 0.00000 0.00000 0.00550 21 3S 0.00000 0.39409 0.04868 0.09022 0.00000 22 3PX 0.00000 0.63306 0.25928 0.02690 0.00000 23 3PY 0.00000 -0.14460 -0.08021 -0.07107 0.00000 24 3PZ -0.01866 0.00000 0.00000 0.00000 -0.01287 25 4XX 0.00000 0.03534 -0.04322 0.07710 0.00000 26 4YY 0.00000 0.01053 -0.13129 -0.03877 0.00000 27 4ZZ 0.00000 -0.06246 0.24046 -0.04789 0.00000 28 4XY 0.00000 -0.01670 0.02489 0.10202 0.00000 29 4XZ -0.01177 0.00000 0.00000 0.00000 -0.00579 30 4YZ 0.06666 0.00000 0.00000 0.00000 0.00704 31 3 C 1S 0.00000 0.00701 0.00878 0.00679 0.00000 32 2S 0.00000 0.07547 0.10629 -0.00302 0.00000 33 2PX 0.00000 0.00415 0.01744 -0.01565 0.00000 34 2PY 0.00000 -0.02544 0.02621 0.09266 0.00000 35 2PZ 0.01713 0.00000 0.00000 0.00000 -0.01566 36 3S 0.00000 -1.07195 -0.18215 0.12973 0.00000 37 3PX 0.00000 -0.39849 -0.05995 0.05711 0.00000 38 3PY 0.00000 0.75034 -0.13785 -0.34972 0.00000 39 3PZ 0.01357 0.00000 0.00000 0.00000 0.05208 40 4XX 0.00000 0.04672 -0.01542 0.04313 0.00000 41 4YY 0.00000 0.02991 -0.15377 -0.02098 0.00000 42 4ZZ 0.00000 -0.09039 0.23422 -0.03483 0.00000 43 4XY 0.00000 0.01243 -0.02819 -0.16048 0.00000 44 4XZ -0.04211 0.00000 0.00000 0.00000 0.07534 45 4YZ -0.03768 0.00000 0.00000 0.00000 -0.01076 46 4 C 1S 0.00000 -0.00111 0.00718 -0.00804 0.00000 47 2S 0.00000 -0.04739 0.23274 0.00504 0.00000 48 2PX 0.00000 0.10955 0.03906 0.08153 0.00000 49 2PY 0.00000 0.06147 0.03957 -0.09234 0.00000 50 2PZ -0.00530 0.00000 0.00000 0.00000 -0.01173 51 3S 0.00000 -0.17943 -0.30136 0.79713 0.00000 52 3PX 0.00000 -1.81454 0.07594 0.65124 0.00000 53 3PY 0.00000 -0.78218 0.18550 -0.26858 0.00000 54 3PZ -0.00379 0.00000 0.00000 0.00000 -0.07358 55 4XX 0.00000 0.04210 -0.19056 0.09748 0.00000 56 4YY 0.00000 0.02314 -0.02671 -0.19040 0.00000 57 4ZZ 0.00000 -0.09346 0.30526 0.10599 0.00000 58 4XY 0.00000 -0.00349 -0.13959 -0.17322 0.00000 59 4XZ 0.09140 0.00000 0.00000 0.00000 -0.02791 60 4YZ 0.08291 0.00000 0.00000 0.00000 0.03856 61 5 C 1S 0.00000 -0.01709 0.00552 0.00270 0.00000 62 2S 0.00000 -0.17824 0.20872 0.17168 0.00000 63 2PX 0.00000 0.10181 -0.08581 0.07511 0.00000 64 2PY 0.00000 -0.05975 0.00504 -0.22319 0.00000 65 2PZ -0.02514 0.00000 0.00000 0.00000 0.00841 66 3S 0.00000 1.56347 -0.04986 -0.68910 0.00000 67 3PX 0.00000 -1.14334 0.40507 -0.22651 0.00000 68 3PY 0.00000 -0.83578 -0.76522 1.63751 0.00000 69 3PZ 0.00620 0.00000 0.00000 0.00000 -0.05601 70 4XX 0.00000 0.02072 -0.17334 -0.25635 0.00000 71 4YY 0.00000 0.02357 -0.04462 0.19066 0.00000 72 4ZZ 0.00000 -0.06570 0.30530 0.07632 0.00000 73 4XY 0.00000 0.00254 -0.15515 0.09995 0.00000 74 4XZ -0.06274 0.00000 0.00000 0.00000 -0.12592 75 4YZ -0.00222 0.00000 0.00000 0.00000 -0.00083 76 6 C 1S 0.00000 -0.00317 0.00529 0.01111 0.00000 77 2S 0.00000 -0.02522 0.07029 -0.04541 0.00000 78 2PX 0.00000 0.03652 -0.03141 -0.06536 0.00000 79 2PY 0.00000 -0.01495 -0.01822 0.14711 0.00000 80 2PZ 0.01029 0.00000 0.00000 0.00000 0.00161 81 3S 0.00000 0.75640 0.57734 -1.09227 0.00000 82 3PX 0.00000 -0.23853 -0.23688 0.33917 0.00000 83 3PY 0.00000 0.02318 -0.22341 0.26181 0.00000 84 3PZ -0.00145 0.00000 0.00000 0.00000 0.01579 85 4XX 0.00000 0.02914 -0.12079 -0.12672 0.00000 86 4YY 0.00000 0.03205 -0.03767 0.15581 0.00000 87 4ZZ 0.00000 -0.07460 0.23250 -0.05190 0.00000 88 4XY 0.00000 0.01088 0.06710 -0.04206 0.00000 89 4XZ -0.00622 0.00000 0.00000 0.00000 -0.01812 90 4YZ 0.01488 0.00000 0.00000 0.00000 -0.02828 91 7 H 1S 0.00000 -0.00189 0.04993 0.08283 0.00000 92 2S 0.00000 -0.03762 0.08233 -0.10945 0.00000 93 8 C 1S 0.00000 0.00565 0.01943 -0.01271 0.00000 94 2S 0.00000 0.25661 0.24079 0.09098 0.00000 95 2PX 0.00000 -0.00181 -0.08154 0.00481 0.00000 96 2PY 0.00000 -0.12039 -0.06546 0.04131 0.00000 97 2PZ 0.08365 0.00000 0.00000 0.00000 -0.02868 98 3S 0.00000 -2.12447 -1.90347 1.64652 0.00000 99 3PX 0.00000 0.30499 0.70756 -0.56305 0.00000 100 3PY 0.00000 1.75154 0.76774 -0.61963 0.00000 101 3PZ -0.04322 0.00000 0.00000 0.00000 0.25971 102 4XX 0.00000 0.02290 -0.01462 0.08976 0.00000 103 4YY 0.00000 -0.00080 -0.16337 -0.08047 0.00000 104 4ZZ 0.00000 -0.06023 0.24417 0.07565 0.00000 105 4XY 0.00000 0.05755 -0.07216 0.27840 0.00000 106 4XZ 0.12292 0.00000 0.00000 0.00000 -0.14965 107 4YZ 0.22406 0.00000 0.00000 0.00000 -0.28908 108 9 C 1S 0.00000 -0.02431 -0.00153 0.01653 0.00000 109 2S 0.00000 -0.58307 0.06200 0.12835 0.00000 110 2PX 0.00000 -0.07176 0.05684 -0.18389 0.00000 111 2PY 0.00000 -0.06115 -0.02512 0.08711 0.00000 112 2PZ 0.04745 0.00000 0.00000 0.00000 -0.00060 113 3S 0.00000 2.71049 0.65062 -1.53563 0.00000 114 3PX 0.00000 1.00942 0.05969 -0.02832 0.00000 115 3PY 0.00000 1.81388 1.34153 -0.80025 0.00000 116 3PZ -0.07257 0.00000 0.00000 0.00000 -0.57253 117 4XX 0.00000 0.09668 -0.03082 0.07833 0.00000 118 4YY 0.00000 -0.03820 -0.16837 -0.08756 0.00000 119 4ZZ 0.00000 -0.08681 0.28943 0.01978 0.00000 120 4XY 0.00000 -0.00006 0.06472 -0.36364 0.00000 121 4XZ -0.05217 0.00000 0.00000 0.00000 -0.23533 122 4YZ -0.14990 0.00000 0.00000 0.00000 0.13846 123 10 C 1S 0.00000 -0.00297 0.00423 -0.00717 0.00000 124 2S 0.00000 -0.03913 0.07569 0.12904 0.00000 125 2PX 0.00000 0.21691 -0.01628 0.04949 0.00000 126 2PY 0.00000 -0.13645 0.02004 0.02152 0.00000 127 2PZ -0.07023 0.00000 0.00000 0.00000 -0.02964 128 3S 0.00000 0.90589 0.62893 0.27059 0.00000 129 3PX 0.00000 -0.75969 0.03656 -0.09670 0.00000 130 3PY 0.00000 0.55937 0.22316 0.13281 0.00000 131 3PZ 0.04773 0.00000 0.00000 0.00000 0.24143 132 4XX 0.00000 0.00434 -0.07038 -0.23622 0.00000 133 4YY 0.00000 0.10485 -0.08466 0.18159 0.00000 134 4ZZ 0.00000 -0.12592 0.22092 0.12053 0.00000 135 4XY 0.00000 0.06385 0.09416 -0.05891 0.00000 136 4XZ 0.09616 0.00000 0.00000 0.00000 0.21319 137 4YZ 0.15750 0.00000 0.00000 0.00000 0.21771 138 11 C 1S 0.00000 0.00627 0.01210 0.00093 0.00000 139 2S 0.00000 0.11478 0.19139 0.27849 0.00000 140 2PX 0.00000 0.01948 0.08015 0.02199 0.00000 141 2PY 0.00000 -0.06799 -0.01125 0.03602 0.00000 142 2PZ 0.00782 0.00000 0.00000 0.00000 0.01993 143 3S 0.00000 -1.60116 -0.33814 -0.75356 0.00000 144 3PX 0.00000 0.12972 -0.47641 -0.42182 0.00000 145 3PY 0.00000 0.06839 0.15853 -0.31635 0.00000 146 3PZ 0.01492 0.00000 0.00000 0.00000 -0.02972 147 4XX 0.00000 0.05333 -0.12641 0.08132 0.00000 148 4YY 0.00000 0.02873 -0.01135 -0.16498 0.00000 149 4ZZ 0.00000 -0.09040 0.21011 0.12744 0.00000 150 4XY 0.00000 0.04864 0.06890 0.11920 0.00000 151 4XZ 0.07227 0.00000 0.00000 0.00000 -0.05099 152 4YZ -0.03917 0.00000 0.00000 0.00000 0.10929 153 12 H 1S 0.00000 0.07557 -0.02030 -0.15424 0.00000 154 2S 0.00000 0.18500 -0.06210 -0.09034 0.00000 155 13 H 1S 0.00000 0.04728 0.09299 -0.18953 0.00000 156 2S 0.00000 0.03279 0.03566 0.07637 0.00000 157 14 C 1S 0.00000 -0.02350 0.00132 0.00715 0.00000 158 2S 0.00000 -0.27003 0.05321 -0.26483 0.00000 159 2PX 0.00000 0.01022 -0.13052 0.17057 0.00000 160 2PY 0.00000 0.01974 0.09272 -0.04987 0.00000 161 2PZ -0.17957 0.00000 0.00000 0.00000 0.05446 162 3S 0.00000 -2.57655 -0.96632 0.86487 0.00000 163 3PX 0.00000 -2.45634 -1.21107 0.13892 0.00000 164 3PY 0.00000 -2.04147 -0.92581 1.02447 0.00000 165 3PZ 0.13535 0.00000 0.00000 0.00000 0.31674 166 4XX 0.00000 -0.07415 -0.10867 0.18003 0.00000 167 4YY 0.00000 0.12997 -0.10885 -0.10135 0.00000 168 4ZZ 0.00000 -0.08131 0.26988 -0.10147 0.00000 169 4XY 0.00000 -0.22005 -0.04382 -0.20030 0.00000 170 4XZ 0.32365 0.00000 0.00000 0.00000 -0.29343 171 4YZ 0.54466 0.00000 0.00000 0.00000 0.17828 172 15 O 1S 0.00000 -0.09491 -0.03949 0.01966 0.00000 173 2S 0.00000 -1.56380 -0.66613 0.32649 0.00000 174 2PX 0.00000 0.10119 -0.00211 -0.07873 0.00000 175 2PY 0.00000 0.05794 -0.00436 0.12942 0.00000 176 2PZ -0.10167 0.00000 0.00000 0.00000 0.09003 177 3S 0.00000 5.49042 2.45068 -1.17700 0.00000 178 3PX 0.00000 -1.53284 -0.67347 0.44477 0.00000 179 3PY 0.00000 -0.50147 -0.20793 -0.16241 0.00000 180 3PZ -0.09371 0.00000 0.00000 0.00000 -0.14106 181 4XX 0.00000 -0.51718 -0.28450 -0.01703 0.00000 182 4YY 0.00000 -0.02912 -0.24468 0.24945 0.00000 183 4ZZ 0.00000 -0.53436 0.12018 -0.01571 0.00000 184 4XY 0.00000 -0.12913 0.06485 0.11236 0.00000 185 4XZ -0.48756 0.00000 0.00000 0.00000 -0.08991 186 4YZ 0.03283 0.00000 0.00000 0.00000 0.73030 187 16 H 1S 0.00000 -0.26603 -0.01810 0.26757 0.00000 188 2S 0.00000 -0.48207 -0.23552 0.21407 0.00000 189 17 H 1S 0.00000 -0.02075 0.02003 -0.24319 0.00000 190 2S 0.00000 -0.26069 -0.20682 0.26353 0.00000 191 18 H 1S 0.00000 0.05419 0.03328 0.05675 0.00000 192 2S 0.00000 0.04871 -0.01454 -0.07619 0.00000 193 19 H 1S 0.00000 0.06264 0.10416 0.04347 0.00000 194 2S 0.00000 0.14431 0.14042 0.01747 0.00000 195 20 H 1S 0.00000 -0.08981 0.07489 0.05662 0.00000 196 2S 0.00000 -0.18628 0.05770 0.05921 0.00000 136 137 138 139 140 V V V V V Eigenvalues -- 1.76642 1.77339 1.84025 1.84275 1.88385 1 1 C 1S -0.00836 0.00213 0.00000 -0.01928 -0.05737 2 2S -0.13086 0.21784 0.00000 -0.34249 -0.89103 3 2PX 0.15059 -0.06949 0.00000 -0.03804 0.06389 4 2PY 0.03736 -0.04951 0.00000 0.04830 0.11622 5 2PZ 0.00000 0.00000 0.02750 0.00000 0.00000 6 3S 0.23275 -0.19556 0.00000 1.96508 8.51038 7 3PX -0.23070 0.01735 0.00000 -0.11189 -0.12788 8 3PY -0.39659 0.08687 0.00000 -1.39580 -4.91922 9 3PZ 0.00000 0.00000 -0.03034 0.00000 0.00000 10 4XX 0.00848 -0.16477 0.00000 0.08319 -0.14686 11 4YY 0.03433 0.06065 0.00000 -0.01586 0.29834 12 4ZZ -0.05548 0.15713 0.00000 -0.07737 -0.03535 13 4XY 0.19318 -0.14193 0.00000 -0.01941 -0.03571 14 4XZ 0.00000 0.00000 -0.12730 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.10539 0.00000 0.00000 16 2 C 1S -0.00519 0.00199 0.00000 0.01390 0.04962 17 2S -0.06328 0.22250 0.00000 0.16574 0.93403 18 2PX -0.11063 0.07521 0.00000 0.01153 0.11981 19 2PY -0.11861 0.02719 0.00000 0.04920 0.06130 20 2PZ 0.00000 0.00000 -0.02817 0.00000 0.00000 21 3S -0.29576 -0.28692 0.00000 -2.42255 -8.22735 22 3PX 0.23146 -0.13152 0.00000 -1.28318 -4.42070 23 3PY 0.21891 0.01701 0.00000 0.81541 2.54344 24 3PZ 0.00000 0.00000 0.03232 0.00000 0.00000 25 4XX 0.18496 -0.11640 0.00000 -0.02601 0.03348 26 4YY -0.14028 0.01120 0.00000 0.07230 -0.05215 27 4ZZ -0.05960 0.15980 0.00000 -0.11829 -0.06884 28 4XY 0.06484 -0.18498 0.00000 0.05569 -0.05070 29 4XZ 0.00000 0.00000 -0.15635 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.05191 0.00000 0.00000 31 3 C 1S 0.00241 -0.00181 0.00000 -0.02319 -0.05573 32 2S 0.09789 0.18696 0.00000 -0.42398 -0.65669 33 2PX -0.05742 0.11558 0.00000 -0.05739 0.07930 34 2PY 0.08533 -0.14705 0.00000 -0.01949 -0.07255 35 2PZ 0.00000 0.00000 0.04358 0.00000 0.00000 36 3S -0.63467 0.57866 0.00000 2.25551 10.12579 37 3PX -0.27986 -0.00503 0.00000 1.46901 5.37061 38 3PY 0.42803 0.01686 0.00000 1.04341 2.21230 39 3PZ 0.00000 0.00000 -0.32408 0.00000 0.00000 40 4XX 0.25674 -0.04114 0.00000 -0.05011 0.01375 41 4YY -0.14213 -0.03860 0.00000 0.10655 -0.03307 42 4ZZ -0.12412 0.14503 0.00000 -0.06997 0.08802 43 4XY -0.04475 0.22483 0.00000 -0.03865 -0.05360 44 4XZ 0.00000 0.00000 -0.43758 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.14728 0.00000 0.00000 46 4 C 1S -0.01805 -0.00092 0.00000 0.01435 0.00045 47 2S -0.26865 0.13213 0.00000 0.13415 0.17526 48 2PX 0.32955 -0.11882 0.00000 -0.01242 -0.10711 49 2PY 0.21102 0.11281 0.00000 0.04605 0.20941 50 2PZ 0.00000 0.00000 0.01499 0.00000 0.00000 51 3S 2.04861 -0.21684 0.00000 -2.22070 -0.80382 52 3PX -0.95478 0.89090 0.00000 -0.57807 4.64798 53 3PY -0.77592 -0.50107 0.00000 -1.24878 -9.33532 54 3PZ 0.00000 0.00000 0.81506 0.00000 0.00000 55 4XX -0.16872 -0.26103 0.00000 0.12849 0.03427 56 4YY 0.22261 0.15270 0.00000 -0.02053 -0.07611 57 4ZZ -0.10446 0.12840 0.00000 -0.17770 0.03422 58 4XY -0.23011 0.16416 0.00000 0.06388 -0.06063 59 4XZ 0.00000 0.00000 0.18814 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.09405 0.00000 0.00000 61 5 C 1S -0.01393 0.00497 0.00000 -0.02559 -0.00820 62 2S -0.16103 0.29203 0.00000 -0.70435 0.01457 63 2PX -0.33907 0.06041 0.00000 -0.12551 0.11332 64 2PY -0.20066 0.05213 0.00000 0.19672 -0.17156 65 2PZ 0.00000 0.00000 -0.01622 0.00000 0.00000 66 3S 1.50330 -1.26879 0.00000 3.32613 0.30086 67 3PX 1.02599 -0.57663 0.00000 -0.32785 -5.36182 68 3PY 1.33568 0.71015 0.00000 -0.96474 8.81032 69 3PZ 0.00000 0.00000 -0.80552 0.00000 0.00000 70 4XX -0.08587 0.12559 0.00000 0.07968 0.02877 71 4YY 0.13479 -0.21817 0.00000 0.02352 -0.07398 72 4ZZ -0.10180 0.11348 0.00000 -0.13716 0.04682 73 4XY -0.28456 -0.11410 0.00000 0.04610 -0.07307 74 4XZ 0.00000 0.00000 0.19140 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.10438 0.00000 0.00000 76 6 C 1S 0.00564 0.00017 0.00000 0.00582 0.05107 77 2S 0.12214 0.13125 0.00000 0.13831 0.71336 78 2PX -0.05470 0.06462 0.00000 0.04008 -0.02597 79 2PY 0.12184 -0.10169 0.00000 -0.07083 0.18241 80 2PZ 0.00000 0.00000 -0.04288 0.00000 0.00000 81 3S -1.42337 -0.22004 0.00000 -1.14835 -9.98405 82 3PX 0.09387 0.02869 0.00000 0.63274 4.94207 83 3PY 0.62067 0.31402 0.00000 0.40812 3.06461 84 3PZ 0.00000 0.00000 0.31772 0.00000 0.00000 85 4XX -0.06347 0.12135 0.00000 0.01854 0.19544 86 4YY 0.16721 -0.21107 0.00000 0.04953 -0.10524 87 4ZZ -0.11910 0.14031 0.00000 -0.12820 -0.14709 88 4XY 0.17393 0.05966 0.00000 -0.03974 0.15760 89 4XZ 0.00000 0.00000 -0.11458 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.44222 0.00000 0.00000 91 7 H 1S -0.08301 -0.10355 0.00000 -0.02779 -0.60413 92 2S 0.00901 -0.02888 0.00000 -0.16758 -1.21614 93 8 C 1S -0.00734 -0.00883 0.00000 0.01494 -0.04763 94 2S -0.10033 -0.14903 0.00000 0.26544 -0.56579 95 2PX 0.11974 0.14482 0.00000 -0.11577 -0.09811 96 2PY -0.11045 -0.17840 0.00000 -0.00348 0.10921 97 2PZ 0.00000 0.00000 -0.04125 0.00000 0.00000 98 3S 1.09874 1.87644 0.00000 -2.09802 9.41592 99 3PX -0.14631 -0.73810 0.00000 0.52293 -5.20595 100 3PY -1.22960 0.14887 0.00000 0.44551 -1.70234 101 3PZ 0.00000 0.00000 0.31270 0.00000 0.00000 102 4XX 0.23882 0.08973 0.00000 0.08569 -0.00563 103 4YY -0.13467 -0.01041 0.00000 0.01286 -0.03260 104 4ZZ -0.12776 -0.06389 0.00000 -0.11702 0.08251 105 4XY -0.10460 0.01691 0.00000 -0.16814 -0.07642 106 4XZ 0.00000 0.00000 -0.42097 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.15690 0.00000 0.00000 108 9 C 1S 0.00067 0.01319 0.00000 -0.00350 0.03785 109 2S -0.05945 -0.25731 0.00000 -0.36056 0.74605 110 2PX 0.14651 -0.10509 0.00000 -0.28951 -0.19649 111 2PY 0.23075 0.16198 0.00000 0.07923 -0.02222 112 2PZ 0.00000 0.00000 0.03886 0.00000 0.00000 113 3S -0.82729 -0.21662 0.00000 1.29896 -6.85085 114 3PX -0.74658 -0.16962 0.00000 1.50095 4.81620 115 3PY -1.75709 -1.16804 0.00000 0.50979 -2.26823 116 3PZ 0.00000 0.00000 -0.01865 0.00000 0.00000 117 4XX 0.19937 0.23898 0.00000 0.08458 -0.01656 118 4YY -0.12050 -0.05513 0.00000 -0.03524 -0.00281 119 4ZZ -0.11417 -0.21402 0.00000 -0.01420 -0.04384 120 4XY 0.11529 -0.20452 0.00000 0.06326 -0.01868 121 4XZ 0.00000 0.00000 -0.16234 0.00000 0.00000 122 4YZ 0.00000 0.00000 -0.05446 0.00000 0.00000 123 10 C 1S -0.00209 -0.00188 0.00000 -0.00128 -0.05195 124 2S -0.11374 -0.06778 0.00000 -0.11903 -0.80281 125 2PX -0.21346 0.00087 0.00000 -0.01030 -0.03489 126 2PY -0.03064 -0.03069 0.00000 -0.03514 -0.10231 127 2PZ 0.00000 0.00000 -0.02832 0.00000 0.00000 128 3S -0.85875 0.18530 0.00000 0.67378 8.00927 129 3PX -0.00171 -0.48171 0.00000 0.44956 0.12137 130 3PY 0.26188 0.02977 0.00000 0.28214 4.75052 131 3PZ 0.00000 0.00000 0.02266 0.00000 0.00000 132 4XX 0.07498 -0.02765 0.00000 0.02339 -0.11379 133 4YY 0.00623 0.13896 0.00000 -0.02620 0.23729 134 4ZZ -0.10528 -0.10001 0.00000 -0.03152 -0.02339 135 4XY 0.20480 0.08019 0.00000 0.04788 -0.07616 136 4XZ 0.00000 0.00000 -0.14848 0.00000 0.00000 137 4YZ 0.00000 0.00000 -0.12521 0.00000 0.00000 138 11 C 1S 0.00335 0.00357 0.00000 -0.00807 0.04891 139 2S -0.04777 -0.04288 0.00000 -0.05615 0.59876 140 2PX 0.00577 0.10179 0.00000 0.02243 -0.00974 141 2PY -0.14200 -0.17553 0.00000 0.02131 -0.17107 142 2PZ 0.00000 0.00000 0.04082 0.00000 0.00000 143 3S -0.83566 -0.53083 0.00000 -0.15384 -9.79856 144 3PX 0.33180 -0.52677 0.00000 0.17271 -4.46451 145 3PY -0.42812 0.37448 0.00000 -0.24078 -3.10147 146 3PZ 0.00000 0.00000 -0.32147 0.00000 0.00000 147 4XX -0.12007 -0.11854 0.00000 0.02157 0.20323 148 4YY 0.23368 0.10539 0.00000 0.02664 -0.12390 149 4ZZ -0.14795 -0.00999 0.00000 -0.04777 -0.13281 150 4XY 0.14843 -0.04204 0.00000 -0.04820 0.11731 151 4XZ 0.00000 0.00000 -0.11074 0.00000 0.00000 152 4YZ 0.00000 0.00000 -0.45213 0.00000 0.00000 153 12 H 1S 0.02230 0.06956 0.00000 0.02073 -0.52604 154 2S 0.08720 -0.10110 0.00000 0.03165 -1.10691 155 13 H 1S 0.08343 -0.15146 0.00000 0.02379 0.08887 156 2S 0.15000 0.03530 0.00000 0.05118 1.04099 157 14 C 1S 0.00202 0.00443 0.00000 0.02183 -0.00061 158 2S 0.05521 -0.24114 0.00000 0.26819 -0.13162 159 2PX -0.00873 0.15005 0.00000 -0.11763 0.10189 160 2PY -0.02859 -0.08053 0.00000 0.15139 -0.06670 161 2PZ 0.00000 0.00000 0.01872 0.00000 0.00000 162 3S 0.44759 0.61296 0.00000 -1.93388 -1.81860 163 3PX 0.83564 0.46525 0.00000 -0.12446 0.30057 164 3PY 0.70826 1.17546 0.00000 -0.62161 -0.69102 165 3PZ 0.00000 0.00000 -0.01122 0.00000 0.00000 166 4XX -0.01371 0.16337 0.00000 0.08428 -0.01181 167 4YY 0.10954 -0.03386 0.00000 -0.33613 0.04041 168 4ZZ -0.11486 -0.17855 0.00000 0.22490 -0.00251 169 4XY -0.00120 -0.21394 0.00000 -0.15631 0.06178 170 4XZ 0.00000 0.00000 0.00837 0.00000 0.00000 171 4YZ 0.00000 0.00000 -0.06132 0.00000 0.00000 172 15 O 1S 0.01716 0.01906 0.00000 -0.01881 -0.00572 173 2S 0.36141 0.35579 0.00000 -0.19884 -0.15879 174 2PX -0.02367 -0.08379 0.00000 -0.10337 0.05520 175 2PY -0.02059 0.09468 0.00000 0.13313 -0.04132 176 2PZ 0.00000 0.00000 0.00644 0.00000 0.00000 177 3S -1.34192 -1.34325 0.00000 1.06397 0.53516 178 3PX 0.32900 0.46136 0.00000 -0.21530 -0.20514 179 3PY 0.12167 -0.08972 0.00000 -0.26452 0.06454 180 3PZ 0.00000 0.00000 -0.00557 0.00000 0.00000 181 4XX 0.09158 -0.04950 0.00000 -0.38590 -0.01553 182 4YY 0.05757 0.27216 0.00000 -0.16137 -0.09017 183 4ZZ 0.05076 -0.00851 0.00000 0.40815 0.02187 184 4XY 0.04504 0.16900 0.00000 0.47968 -0.04225 185 4XZ 0.00000 0.00000 -0.05279 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.14645 0.00000 0.00000 187 16 H 1S 0.01562 0.27167 0.00000 0.38211 -0.07236 188 2S 0.20450 0.31864 0.00000 -0.14727 -0.10914 189 17 H 1S -0.00706 -0.10760 0.00000 0.03910 0.43625 190 2S 0.16746 0.08656 0.00000 -0.01539 1.13500 191 18 H 1S -0.08109 -0.15322 0.00000 0.20919 0.41590 192 2S 0.06006 -0.00669 0.00000 0.42450 1.22782 193 19 H 1S 0.00737 -0.06911 0.00000 -0.07061 -0.36735 194 2S 0.02865 0.02264 0.00000 -0.36730 -1.07582 195 20 H 1S 0.02997 -0.06573 0.00000 0.13752 0.03012 196 2S 0.09269 0.01675 0.00000 0.31547 1.06158 141 142 143 144 145 V V V V V Eigenvalues -- 1.89983 1.90763 1.92427 1.93587 1.94206 1 1 C 1S -0.02391 0.03719 0.01239 0.03138 0.00121 2 2S -0.23809 0.72045 0.07018 0.33535 0.18547 3 2PX -0.00059 -0.05021 0.19939 0.11952 0.06390 4 2PY 0.03188 0.06403 -0.02876 0.00075 -0.03580 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.63015 -6.72027 -0.17546 -3.48828 -1.54474 7 3PX 0.06108 0.20795 -0.45547 0.00866 -0.47757 8 3PY -1.59524 4.71693 0.03391 1.98962 1.04059 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.17458 -0.22905 -0.01801 -0.02069 0.00036 11 4YY 0.24296 0.40333 -0.09819 -0.10357 0.10211 12 4ZZ 0.00376 -0.25812 0.14897 0.07813 -0.08819 13 4XY 0.12457 0.03734 0.31934 -0.06530 -0.03275 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01415 -0.05975 0.01243 -0.01680 -0.00449 17 2S 0.27279 -0.80012 0.01247 -0.22931 -0.17045 18 2PX -0.06742 -0.06246 -0.04952 0.10461 0.05668 19 2PY -0.00418 0.12012 -0.12407 -0.02876 0.10023 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -1.98066 7.41717 0.05578 2.89901 1.56118 22 3PX -1.46696 3.54689 0.31494 2.01491 0.57421 23 3PY 0.90511 -2.40641 -0.11199 -0.95070 -1.08000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.22472 0.26537 0.09789 -0.11607 -0.21124 26 4YY -0.12943 -0.04490 -0.29552 -0.00746 0.11730 27 4ZZ -0.10625 -0.11611 0.21936 0.17724 0.07110 28 4XY -0.22928 -0.28689 0.21935 0.27896 0.04660 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.01930 0.04094 0.01110 0.02966 0.01990 32 2S -0.34231 0.77634 0.48520 0.16871 0.23824 33 2PX -0.20198 -0.06912 0.23927 -0.11126 0.09277 34 2PY 0.21284 0.14841 0.09596 0.07249 0.02109 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.12961 -7.14802 -0.50043 -5.30195 -2.97244 37 3PX 0.61673 -3.77095 -0.36547 -2.55389 -1.26023 38 3PY 0.69202 -2.33265 -0.32546 -0.30555 -0.63990 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.12976 0.10722 -0.05249 -0.03370 -0.42266 41 4YY -0.05206 -0.05178 -0.14401 -0.00731 0.16403 42 4ZZ -0.00413 -0.16717 0.27025 -0.03974 0.21660 43 4XY 0.15302 0.06484 -0.17936 -0.31243 -0.12304 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.05293 -0.05829 -0.00823 -0.00025 0.00657 47 2S 1.06169 -0.71829 -0.19504 -0.16361 0.52604 48 2PX 0.15491 -0.01027 0.09067 0.21939 0.15369 49 2PY -0.11320 -0.13114 -0.11712 -0.42202 -0.10941 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -8.55066 7.47436 1.95282 0.04517 -0.96354 52 3PX -4.76547 0.22806 0.90492 -3.45016 -1.23677 53 3PY 2.18315 4.55200 -0.50679 5.60374 3.41592 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.03920 0.04396 -0.07885 0.09461 0.09473 56 4YY -0.00256 -0.07199 0.05227 -0.01931 -0.28223 57 4ZZ -0.06133 0.10378 0.06621 -0.10134 0.24757 58 4XY -0.02706 -0.07379 0.14980 -0.17809 0.10787 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.06689 0.03964 0.01402 0.00043 -0.00533 62 2S -0.88352 0.74575 -0.02102 0.16686 -0.37638 63 2PX -0.00571 -0.23533 0.12360 -0.17263 -0.02717 64 2PY 0.09356 0.24673 -0.19353 0.24782 0.18704 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 9.23200 -6.95661 -1.78450 -0.02554 0.83254 67 3PX -0.52998 4.65701 -0.58802 2.49694 2.15096 68 3PY -4.90255 -3.16789 2.20257 -5.21999 -2.74775 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.04530 -0.00960 0.13343 0.21573 -0.00124 71 4YY -0.00987 -0.02112 -0.04969 -0.27688 0.15389 72 4ZZ 0.16263 -0.08484 -0.12352 0.08775 -0.19948 73 4XY -0.07194 0.00152 -0.10502 -0.09074 -0.26336 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01718 -0.05983 0.00350 -0.01874 -0.01784 77 2S 0.64138 -0.76939 0.18420 -0.05331 -0.38615 78 2PX -0.10392 0.00453 -0.13063 0.03549 0.16934 79 2PY -0.09287 0.12460 0.03810 -0.30060 0.06438 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.87105 7.60888 -0.92089 4.80528 2.97752 82 3PX 1.52363 -3.99650 0.29814 -1.72688 -1.24372 83 3PY 0.03574 -2.60003 0.49221 -1.26659 -0.64977 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.04570 0.20293 -0.15163 0.13812 0.18554 86 4YY 0.02958 -0.06558 0.13149 -0.19107 0.10009 87 4ZZ -0.00977 -0.03526 0.10240 0.15515 -0.28060 88 4XY 0.17395 0.18630 0.14281 0.06228 0.31276 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.22173 0.08611 -0.03383 -0.02213 -0.28114 92 2S -0.33374 1.12129 -0.07454 0.42598 0.37060 93 8 C 1S 0.05955 -0.00311 -0.01900 0.02256 0.00767 94 2S 0.85959 -0.29259 -0.64665 0.19171 -0.00306 95 2PX -0.03789 0.09464 0.15601 0.11453 0.22078 96 2PY 0.10744 -0.00463 0.16564 -0.18216 -0.10821 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -8.31280 -1.51149 2.52535 -4.93879 -2.33815 99 3PX 4.84026 -0.14576 -2.00292 2.01305 1.79545 100 3PY 2.12961 -0.73062 -0.54775 1.01948 -0.12361 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.02938 0.00041 -0.00791 -0.22225 0.29111 103 4YY 0.03110 0.07420 0.18778 0.09106 -0.16144 104 4ZZ -0.14015 -0.05038 -0.23142 0.03054 -0.18197 105 4XY 0.01783 -0.01669 0.03375 -0.23030 -0.06782 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.05336 0.01223 0.00767 -0.02395 -0.02249 109 2S -0.64058 0.19597 0.06512 -0.33364 -0.12318 110 2PX 0.09028 -0.16202 -0.14798 -0.05273 0.10985 111 2PY -0.17440 -0.04587 -0.13392 -0.12997 0.11499 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 7.20578 -1.53011 -2.16926 3.35488 2.23853 114 3PX -4.92348 2.13543 1.87223 -1.73227 -2.45849 115 3PY 3.43388 -0.00258 0.12629 1.38973 -0.46215 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.15642 -0.09176 -0.17617 0.00232 0.16130 118 4YY 0.14206 0.06181 0.30153 0.03776 -0.09698 119 4ZZ 0.11413 0.03109 -0.18625 -0.03244 -0.00191 120 4XY -0.05502 -0.02043 -0.04971 0.01322 0.07523 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.05198 -0.01715 -0.02307 0.01290 0.02632 124 2S 0.90699 -0.20376 -0.32632 0.29415 0.23189 125 2PX 0.06800 0.03508 0.19666 -0.10426 -0.04928 126 2PY 0.04809 0.00687 -0.01146 -0.04785 -0.05907 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -8.21555 2.36925 2.79123 -3.26210 -3.06628 129 3PX 0.17251 0.46897 -0.00644 0.26541 -0.93629 130 3PY -5.42164 1.57433 1.51539 -2.41571 -1.67039 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.05470 -0.05501 0.11981 -0.14897 -0.06180 133 4YY 0.02434 0.00002 -0.11100 0.31330 0.02637 134 4ZZ -0.07018 0.09971 -0.02225 -0.19209 -0.02688 135 4XY -0.16167 -0.08508 -0.24402 -0.00517 -0.01294 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.05535 0.01551 0.01503 -0.03534 -0.01301 139 2S -0.96841 0.48072 0.05537 -0.39353 0.05028 140 2PX -0.11662 -0.04581 -0.06829 -0.08555 0.08669 141 2PY -0.03970 0.24999 0.04192 0.00888 0.20109 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 8.27382 -0.18512 -2.00070 5.79283 3.05444 144 3PX 4.77157 -0.89209 -0.93389 2.08995 0.98468 145 3PY 2.16891 -0.46862 -0.57861 1.78910 1.43501 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.17890 0.05367 0.02728 0.28713 0.02322 148 4YY -0.09029 -0.04357 -0.06366 -0.06321 -0.22682 149 4ZZ 0.00425 -0.04393 -0.06064 -0.15717 0.28586 150 4XY 0.02674 0.06184 -0.24176 0.34135 -0.10530 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.24045 -0.18053 0.07601 -0.29338 0.16173 154 2S 1.16169 -0.29760 -0.28486 0.64508 0.30026 155 13 H 1S -0.41368 0.13428 0.19023 -0.46073 -0.12743 156 2S -1.23165 0.39898 0.26913 -0.47312 -0.35712 157 14 C 1S -0.00667 0.00814 -0.00967 -0.00197 -0.00405 158 2S 0.20862 0.05457 -0.09687 0.07202 0.04789 159 2PX -0.13156 0.00882 0.05357 -0.04474 -0.01431 160 2PY 0.11910 0.04517 0.05490 -0.00080 -0.00526 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 1.96441 -1.20537 -0.54242 0.81185 0.73458 163 3PX -0.58057 -0.07971 -0.35897 0.12723 0.11218 164 3PY 0.30157 -0.67266 -0.30988 0.34615 0.43006 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.04937 0.04085 0.14826 0.04561 -0.06668 167 4YY -0.10213 -0.15223 -0.17265 -0.00430 0.12232 168 4ZZ 0.00984 0.12140 0.01545 -0.06824 -0.07788 169 4XY 0.02764 0.02276 0.01575 -0.00132 0.01779 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00095 -0.00756 -0.00584 0.00752 0.00205 173 2S -0.00724 -0.14036 -0.20209 0.11507 0.07210 174 2PX 0.02252 0.00421 0.05720 0.00871 0.00970 175 2PY 0.04314 0.04305 0.07922 0.00073 -0.02616 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S -0.06885 0.64316 0.61670 -0.51875 -0.35209 178 3PX 0.04580 -0.16010 -0.12915 0.14279 0.05435 179 3PY -0.03985 -0.08343 -0.13800 0.04799 0.05077 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.04214 -0.09108 -0.10391 0.03442 0.06094 182 4YY 0.02337 -0.09497 0.04929 0.03390 -0.01270 183 4ZZ -0.07867 0.10569 -0.05870 -0.01115 -0.02315 184 4XY -0.03554 0.09437 0.04729 0.01686 -0.05420 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.03154 0.08922 0.11096 0.04882 -0.08808 188 2S -0.06212 -0.19304 -0.09329 0.04079 0.14765 189 17 H 1S -0.36081 0.12500 0.12007 0.18469 -0.22577 190 2S -1.21311 0.24222 0.50963 -0.52154 -0.33947 191 18 H 1S -0.07185 -0.39125 0.13743 0.13972 0.25453 192 2S 0.30861 -0.94968 -0.11839 -0.52971 -0.39547 193 19 H 1S -0.43544 -0.07371 0.19542 0.44550 0.19278 194 2S -0.40519 0.96435 0.07490 0.46385 0.18320 195 20 H 1S -0.08759 -0.71112 0.07166 -0.03686 -0.14125 196 2S 0.41637 -1.02455 -0.01241 -0.42291 -0.18447 146 147 148 149 150 V V V V V Eigenvalues -- 1.95895 2.00208 2.00789 2.02088 2.05759 1 1 C 1S 0.00000 0.00309 0.01419 0.00000 0.00249 2 2S 0.00000 -0.14312 0.43850 0.00000 -0.00336 3 2PX 0.00000 0.03521 -0.09130 0.00000 0.00495 4 2PY 0.00000 0.10663 -0.21471 0.00000 0.01585 5 2PZ -0.01814 0.00000 0.00000 0.00287 0.00000 6 3S 0.00000 0.13076 -1.98079 0.00000 0.42925 7 3PX 0.00000 0.05742 -0.03394 0.00000 0.01498 8 3PY 0.00000 0.12818 0.80320 0.00000 -0.25224 9 3PZ 0.07661 0.00000 0.00000 0.07871 0.00000 10 4XX 0.00000 -0.04160 0.13148 0.00000 -0.12218 11 4YY 0.00000 0.14683 -0.33818 0.00000 0.09534 12 4ZZ 0.00000 -0.11185 0.23177 0.00000 0.05167 13 4XY 0.00000 0.29308 0.00996 0.00000 -0.21572 14 4XZ 0.10986 0.00000 0.00000 0.03323 0.00000 15 4YZ -0.11795 0.00000 0.00000 -0.16890 0.00000 16 2 C 1S 0.00000 -0.00209 -0.00217 0.00000 0.00861 17 2S 0.00000 -0.24619 -0.17170 0.00000 0.29472 18 2PX 0.00000 -0.14938 -0.10980 0.00000 0.16852 19 2PY 0.00000 0.01546 -0.03543 0.00000 -0.01423 20 2PZ -0.00632 0.00000 0.00000 -0.01414 0.00000 21 3S 0.00000 1.01718 1.15427 0.00000 -0.93982 22 3PX 0.00000 0.25949 0.77677 0.00000 -0.30420 23 3PY 0.00000 -0.17730 -0.27345 0.00000 0.23728 24 3PZ 0.07616 0.00000 0.00000 0.07453 0.00000 25 4XX 0.00000 0.34581 -0.13569 0.00000 -0.13462 26 4YY 0.00000 -0.20309 0.11230 0.00000 0.00401 27 4ZZ 0.00000 -0.14066 0.04177 0.00000 0.18485 28 4XY 0.00000 -0.03203 -0.19186 0.00000 0.05649 29 4XZ 0.11430 0.00000 0.00000 0.01276 0.00000 30 4YZ -0.11855 0.00000 0.00000 -0.18769 0.00000 31 3 C 1S 0.00000 0.00434 0.00742 0.00000 0.00602 32 2S 0.00000 0.30069 0.11257 0.00000 -0.12156 33 2PX 0.00000 0.12339 -0.02184 0.00000 -0.08100 34 2PY 0.00000 0.14784 -0.12723 0.00000 0.03145 35 2PZ 0.00415 0.00000 0.00000 -0.01713 0.00000 36 3S 0.00000 -0.76869 -0.76858 0.00000 -0.16073 37 3PX 0.00000 -0.44134 -0.96311 0.00000 0.17418 38 3PY 0.00000 -0.76684 -0.23200 0.00000 0.62008 39 3PZ -0.15209 0.00000 0.00000 -0.24738 0.00000 40 4XX 0.00000 -0.06804 0.04740 0.00000 0.08779 41 4YY 0.00000 0.00415 0.04879 0.00000 -0.09280 42 4ZZ 0.00000 0.13271 -0.11267 0.00000 0.00357 43 4XY 0.00000 -0.08514 0.32866 0.00000 -0.13788 44 4XZ -0.26236 0.00000 0.00000 -0.40663 0.00000 45 4YZ -0.04519 0.00000 0.00000 -0.00934 0.00000 46 4 C 1S 0.00000 0.01664 -0.03012 0.00000 0.01157 47 2S 0.00000 0.10015 0.07034 0.00000 0.02772 48 2PX 0.00000 -0.08350 -0.05983 0.00000 0.16510 49 2PY 0.00000 -0.15356 -0.08262 0.00000 0.01476 50 2PZ 0.05036 0.00000 0.00000 0.03703 0.00000 51 3S 0.00000 -0.80801 2.48584 0.00000 -1.19113 52 3PX 0.00000 0.34579 0.92233 0.00000 -1.67938 53 3PY 0.00000 1.35201 0.58041 0.00000 -0.33560 54 3PZ 0.08895 0.00000 0.00000 0.36429 0.00000 55 4XX 0.00000 0.08161 -0.05531 0.00000 -0.00467 56 4YY 0.00000 -0.24018 0.08274 0.00000 -0.04027 57 4ZZ 0.00000 0.15546 0.06172 0.00000 -0.01827 58 4XY 0.00000 0.21356 0.04240 0.00000 -0.20237 59 4XZ -0.17935 0.00000 0.00000 -0.23178 0.00000 60 4YZ -0.16142 0.00000 0.00000 -0.01498 0.00000 61 5 C 1S 0.00000 0.02049 0.01112 0.00000 -0.01929 62 2S 0.00000 0.05527 -0.02543 0.00000 0.04088 63 2PX 0.00000 0.09705 -0.11503 0.00000 0.04876 64 2PY 0.00000 0.02107 -0.16381 0.00000 0.00334 65 2PZ 0.04292 0.00000 0.00000 0.05300 0.00000 66 3S 0.00000 -0.90387 -2.07480 0.00000 1.62567 67 3PX 0.00000 -0.19728 1.08720 0.00000 -1.23398 68 3PY 0.00000 -0.44777 1.13977 0.00000 -0.37973 69 3PZ 0.40621 0.00000 0.00000 -0.03585 0.00000 70 4XX 0.00000 0.00289 -0.12104 0.00000 -0.13645 71 4YY 0.00000 -0.18263 0.11526 0.00000 0.10698 72 4ZZ 0.00000 0.16288 -0.09332 0.00000 0.11162 73 4XY 0.00000 0.24105 -0.11952 0.00000 0.10834 74 4XZ 0.22402 0.00000 0.00000 0.11994 0.00000 75 4YZ 0.10059 0.00000 0.00000 0.08550 0.00000 76 6 C 1S 0.00000 0.00172 0.00079 0.00000 0.00636 77 2S 0.00000 0.27224 -0.15356 0.00000 -0.01141 78 2PX 0.00000 -0.20950 0.01844 0.00000 0.08760 79 2PY 0.00000 -0.05367 -0.00207 0.00000 0.03784 80 2PZ 0.00115 0.00000 0.00000 -0.00160 0.00000 81 3S 0.00000 0.11770 0.52106 0.00000 -0.26817 82 3PX 0.00000 0.28343 -1.11392 0.00000 0.40910 83 3PY 0.00000 -0.34657 0.05854 0.00000 0.30942 84 3PZ -0.25891 0.00000 0.00000 -0.11521 0.00000 85 4XX 0.00000 -0.15512 -0.29392 0.00000 0.14927 86 4YY 0.00000 0.04966 0.21073 0.00000 -0.13345 87 4ZZ 0.00000 0.18230 0.07971 0.00000 -0.05738 88 4XY 0.00000 -0.10981 -0.04901 0.00000 0.03885 89 4XZ 0.21711 0.00000 0.00000 0.18318 0.00000 90 4YZ 0.35708 0.00000 0.00000 0.12722 0.00000 91 7 H 1S 0.00000 0.15664 0.30062 0.00000 -0.13897 92 2S 0.00000 -0.07318 0.19950 0.00000 -0.17359 93 8 C 1S 0.00000 -0.00076 -0.01321 0.00000 -0.00854 94 2S 0.00000 0.27537 -0.22016 0.00000 0.00321 95 2PX 0.00000 -0.16894 0.05222 0.00000 -0.03281 96 2PY 0.00000 -0.08580 0.00595 0.00000 0.23189 97 2PZ 0.01836 0.00000 0.00000 -0.02719 0.00000 98 3S 0.00000 -0.01575 0.57904 0.00000 -1.11021 99 3PX 0.00000 0.12319 -1.33307 0.00000 0.03039 100 3PY 0.00000 0.21041 -0.14355 0.00000 0.85592 101 3PZ -0.42334 0.00000 0.00000 0.14960 0.00000 102 4XX 0.00000 -0.12490 0.19684 0.00000 0.05738 103 4YY 0.00000 0.01095 -0.08527 0.00000 0.16792 104 4ZZ 0.00000 0.16954 -0.12965 0.00000 -0.28853 105 4XY 0.00000 -0.10382 0.00336 0.00000 0.31669 106 4XZ 0.49802 0.00000 0.00000 0.07512 0.00000 107 4YZ 0.19433 0.00000 0.00000 -0.24086 0.00000 108 9 C 1S 0.00000 -0.01332 -0.01910 0.00000 -0.03670 109 2S 0.00000 -0.37749 0.10668 0.00000 -0.62940 110 2PX 0.00000 0.07610 -0.21941 0.00000 0.04652 111 2PY 0.00000 0.01939 -0.05836 0.00000 -0.13202 112 2PZ 0.03094 0.00000 0.00000 -0.05708 0.00000 113 3S 0.00000 1.28873 -0.23581 0.00000 2.42661 114 3PX 0.00000 -0.25018 2.76587 0.00000 1.21662 115 3PY 0.00000 -0.61313 -0.19378 0.00000 1.17541 116 3PZ 0.40157 0.00000 0.00000 -0.45859 0.00000 117 4XX 0.00000 0.34739 0.06739 0.00000 0.05462 118 4YY 0.00000 -0.14383 0.05126 0.00000 0.24094 119 4ZZ 0.00000 -0.21366 -0.08855 0.00000 -0.32883 120 4XY 0.00000 0.07562 -0.04504 0.00000 -0.16315 121 4XZ -0.08898 0.00000 0.00000 0.04873 0.00000 122 4YZ 0.14604 0.00000 0.00000 0.11043 0.00000 123 10 C 1S 0.00000 -0.00005 -0.02696 0.00000 -0.00826 124 2S 0.00000 -0.24431 -0.34007 0.00000 0.15608 125 2PX 0.00000 -0.06559 0.06171 0.00000 0.07185 126 2PY 0.00000 -0.19759 -0.15775 0.00000 0.06890 127 2PZ -0.00122 0.00000 0.00000 -0.01632 0.00000 128 3S 0.00000 -0.29020 2.76422 0.00000 0.19995 129 3PX 0.00000 -0.44999 -0.02819 0.00000 0.06071 130 3PY 0.00000 -0.03711 1.41774 0.00000 0.15306 131 3PZ -0.10271 0.00000 0.00000 0.38165 0.00000 132 4XX 0.00000 0.01989 -0.17626 0.00000 0.09376 133 4YY 0.00000 0.20229 0.38055 0.00000 -0.13414 134 4ZZ 0.00000 -0.28345 -0.22898 0.00000 0.01657 135 4XY 0.00000 0.16639 -0.20192 0.00000 0.09505 136 4XZ -0.22710 0.00000 0.00000 0.16091 0.00000 137 4YZ -0.06009 0.00000 0.00000 0.47709 0.00000 138 11 C 1S 0.00000 -0.00826 -0.00223 0.00000 -0.00019 139 2S 0.00000 0.08419 -0.01503 0.00000 0.02733 140 2PX 0.00000 0.06576 -0.12326 0.00000 0.01068 141 2PY 0.00000 0.12039 -0.07236 0.00000 0.06219 142 2PZ -0.02191 0.00000 0.00000 0.02353 0.00000 143 3S 0.00000 0.80407 -1.10383 0.00000 -0.09935 144 3PX 0.00000 0.01620 -0.91024 0.00000 0.49676 145 3PY 0.00000 0.68590 -0.21878 0.00000 0.13473 146 3PZ -0.09732 0.00000 0.00000 -0.33902 0.00000 147 4XX 0.00000 0.00468 0.33230 0.00000 -0.17830 148 4YY 0.00000 -0.06118 -0.19680 0.00000 0.10285 149 4ZZ 0.00000 0.11423 -0.21731 0.00000 0.08343 150 4XY 0.00000 -0.12315 0.08699 0.00000 0.03526 151 4XZ -0.12859 0.00000 0.00000 -0.31515 0.00000 152 4YZ -0.24258 0.00000 0.00000 -0.24436 0.00000 153 12 H 1S 0.00000 0.12096 -0.30517 0.00000 0.15091 154 2S 0.00000 0.03605 -0.16114 0.00000 0.17341 155 13 H 1S 0.00000 -0.17441 -0.23887 0.00000 0.13879 156 2S 0.00000 0.07001 0.38824 0.00000 0.06020 157 14 C 1S 0.00000 0.00349 0.00853 0.00000 -0.00637 158 2S 0.00000 -0.02261 0.09490 0.00000 0.01207 159 2PX 0.00000 0.04556 0.07392 0.00000 0.16231 160 2PY 0.00000 -0.12438 -0.06281 0.00000 -0.05735 161 2PZ 0.04094 0.00000 0.00000 -0.00003 0.00000 162 3S 0.00000 -0.22246 -1.99832 0.00000 -1.21874 163 3PX 0.00000 0.34865 0.22350 0.00000 -0.23307 164 3PY 0.00000 -0.09087 -1.33216 0.00000 -1.46748 165 3PZ -0.15933 0.00000 0.00000 0.22139 0.00000 166 4XX 0.00000 -0.11870 -0.05148 0.00000 0.09510 167 4YY 0.00000 0.29447 0.08896 0.00000 0.13431 168 4ZZ 0.00000 -0.21219 -0.07140 0.00000 -0.32625 169 4XY 0.00000 -0.04108 0.11423 0.00000 0.14527 170 4XZ 0.16768 0.00000 0.00000 -0.21975 0.00000 171 4YZ -0.30823 0.00000 0.00000 0.41074 0.00000 172 15 O 1S 0.00000 -0.00116 -0.01256 0.00000 -0.01519 173 2S 0.00000 0.10476 -0.23739 0.00000 -0.35733 174 2PX 0.00000 -0.03819 0.06640 0.00000 0.15064 175 2PY 0.00000 -0.07728 -0.05022 0.00000 0.01396 176 2PZ -0.02461 0.00000 0.00000 0.03579 0.00000 177 3S 0.00000 -0.22418 0.96899 0.00000 1.23370 178 3PX 0.00000 0.01830 -0.36912 0.00000 -0.43590 179 3PY 0.00000 0.14429 0.12504 0.00000 0.07986 180 3PZ 0.05923 0.00000 0.00000 -0.09339 0.00000 181 4XX 0.00000 0.04173 -0.00416 0.00000 0.00218 182 4YY 0.00000 -0.24529 -0.36935 0.00000 -0.55998 183 4ZZ 0.00000 0.23999 0.23882 0.00000 0.34323 184 4XY 0.00000 0.05322 0.01616 0.00000 0.03944 185 4XZ -0.14887 0.00000 0.00000 0.21844 0.00000 186 4YZ 0.41602 0.00000 0.00000 -0.33514 0.00000 187 16 H 1S 0.00000 -0.22730 -0.18509 0.00000 -0.30578 188 2S 0.00000 0.04997 -0.30267 0.00000 -0.41437 189 17 H 1S 0.00000 0.13347 0.01645 0.00000 -0.28053 190 2S 0.00000 -0.08834 0.45919 0.00000 0.09388 191 18 H 1S 0.00000 0.04021 -0.33107 0.00000 0.10924 192 2S 0.00000 -0.22650 -0.21779 0.00000 0.13208 193 19 H 1S 0.00000 -0.19716 -0.01504 0.00000 0.12395 194 2S 0.00000 0.07959 0.19923 0.00000 -0.08388 195 20 H 1S 0.00000 -0.16237 0.28143 0.00000 -0.05564 196 2S 0.00000 -0.01480 -0.19214 0.00000 0.07294 151 152 153 154 155 V V V V V Eigenvalues -- 2.10745 2.12527 2.14146 2.18235 2.19136 1 1 C 1S 0.02145 0.00188 0.02328 0.00000 0.00000 2 2S 0.32980 0.20814 0.35156 0.00000 0.00000 3 2PX -0.12745 0.11601 -0.04596 0.00000 0.00000 4 2PY -0.11412 -0.19424 -0.14202 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00896 -0.04220 6 3S -0.48838 1.03638 -0.11557 0.00000 0.00000 7 3PX 0.03506 0.19563 -0.11539 0.00000 0.00000 8 3PY 0.41535 -0.43992 0.23465 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.16448 -0.37599 10 4XX -0.29005 0.02106 -0.31182 0.00000 0.00000 11 4YY 0.04634 -0.10704 -0.00163 0.00000 0.00000 12 4ZZ 0.32375 0.19524 0.40074 0.00000 0.00000 13 4XY -0.15377 0.07203 0.18954 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.29180 -0.15496 15 4YZ 0.00000 0.00000 0.00000 -0.19822 0.58805 16 2 C 1S 0.02095 -0.00623 0.01862 0.00000 0.00000 17 2S 0.42311 -0.21766 0.15806 0.00000 0.00000 18 2PX 0.20221 -0.07967 0.08267 0.00000 0.00000 19 2PY -0.06526 0.17478 0.15268 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.04901 -0.00903 21 3S 0.23572 -0.58423 -0.82267 0.00000 0.00000 22 3PX -0.16613 -0.28210 -0.34487 0.00000 0.00000 23 3PY -0.02764 0.13090 0.44245 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.34549 0.21812 25 4XX -0.14189 -0.08308 0.00176 0.00000 0.00000 26 4YY -0.13745 0.25499 -0.20201 0.00000 0.00000 27 4ZZ 0.40865 -0.24807 0.19377 0.00000 0.00000 28 4XY -0.19597 -0.15846 -0.16834 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.40772 0.33583 30 4YZ 0.00000 0.00000 0.00000 0.39653 0.01633 31 3 C 1S 0.01941 -0.01446 -0.01171 0.00000 0.00000 32 2S 0.08567 -0.37925 -0.07790 0.00000 0.00000 33 2PX -0.16802 -0.10861 -0.07436 0.00000 0.00000 34 2PY 0.23634 -0.12154 0.18642 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.03444 0.01416 36 3S -1.36793 1.69287 0.98148 0.00000 0.00000 37 3PX -0.83929 0.84369 0.39748 0.00000 0.00000 38 3PY -0.51779 0.47389 0.47013 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.28187 -0.09586 40 4XX 0.10054 -0.12763 -0.06651 0.00000 0.00000 41 4YY -0.15350 0.27885 0.15371 0.00000 0.00000 42 4ZZ 0.04233 -0.20521 -0.07348 0.00000 0.00000 43 4XY -0.03953 0.08630 0.00170 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.24971 0.00161 45 4YZ 0.00000 0.00000 0.00000 0.42534 0.00746 46 4 C 1S -0.00964 0.01198 -0.02536 0.00000 0.00000 47 2S -0.12176 0.24720 -0.45668 0.00000 0.00000 48 2PX 0.05653 -0.00983 -0.19836 0.00000 0.00000 49 2PY -0.19953 0.08591 -0.05115 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01035 -0.02316 51 3S 0.54743 -0.25345 0.57562 0.00000 0.00000 52 3PX -0.50591 0.86770 0.50188 0.00000 0.00000 53 3PY 2.10961 -1.49225 -0.54198 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.07742 0.15230 55 4XX 0.30426 0.11339 0.30325 0.00000 0.00000 56 4YY -0.19909 -0.26282 0.05903 0.00000 0.00000 57 4ZZ -0.09942 0.20953 -0.42126 0.00000 0.00000 58 4XY -0.19287 -0.17618 0.10145 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.20300 -0.14299 60 4YZ 0.00000 0.00000 0.00000 0.04523 -0.36515 61 5 C 1S -0.00074 0.01749 -0.02594 0.00000 0.00000 62 2S -0.00721 0.14144 -0.49565 0.00000 0.00000 63 2PX 0.07231 -0.03895 0.20366 0.00000 0.00000 64 2PY -0.10747 -0.17860 0.03893 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01796 0.02235 66 3S -0.19764 -0.55380 0.62603 0.00000 0.00000 67 3PX 0.13179 -1.30158 -0.46777 0.00000 0.00000 68 3PY 1.18324 2.37822 0.70416 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.07040 -0.15427 70 4XX -0.23800 -0.13300 0.28356 0.00000 0.00000 71 4YY 0.32228 -0.02028 0.09309 0.00000 0.00000 72 4ZZ -0.08977 0.15793 -0.44693 0.00000 0.00000 73 4XY 0.18602 -0.03317 0.08221 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.30678 -0.22578 75 4YZ 0.00000 0.00000 0.00000 -0.19303 -0.21977 76 6 C 1S 0.01112 0.02774 0.00704 0.00000 0.00000 77 2S -0.09011 0.29165 0.22729 0.00000 0.00000 78 2PX -0.06125 -0.08237 -0.23049 0.00000 0.00000 79 2PY 0.27462 0.02635 0.17889 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.03555 0.04775 81 3S -0.48542 -2.35652 -0.64713 0.00000 0.00000 82 3PX -0.01294 1.32094 0.37132 0.00000 0.00000 83 3PY 0.31231 0.47361 0.23892 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01481 0.32685 85 4XX 0.01283 -0.26757 -0.10450 0.00000 0.00000 86 4YY 0.01254 0.08111 0.05885 0.00000 0.00000 87 4ZZ -0.03500 0.21032 0.10059 0.00000 0.00000 88 4XY 0.01068 0.17273 0.11014 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.10946 -0.52017 90 4YZ 0.00000 0.00000 0.00000 -0.05585 -0.02656 91 7 H 1S -0.03401 -0.04874 -0.03495 0.00000 0.00000 92 2S -0.02036 -0.32612 -0.07397 0.00000 0.00000 93 8 C 1S -0.00628 -0.01702 -0.01209 0.00000 0.00000 94 2S 0.07871 -0.32354 -0.07574 0.00000 0.00000 95 2PX -0.14295 -0.03959 0.08457 0.00000 0.00000 96 2PY 0.06817 0.24819 -0.19019 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.07354 0.00997 98 3S 0.98349 2.13637 1.35383 0.00000 0.00000 99 3PX -0.08158 -1.26167 -0.44137 0.00000 0.00000 100 3PY -0.60168 -0.42656 -0.64413 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.16696 0.02411 102 4XX -0.04215 -0.19462 -0.05415 0.00000 0.00000 103 4YY -0.05151 0.24026 0.08075 0.00000 0.00000 104 4ZZ 0.14354 -0.07633 -0.02096 0.00000 0.00000 105 4XY -0.00173 -0.16828 -0.02992 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.26653 -0.01986 107 4YZ 0.00000 0.00000 0.00000 0.24572 0.15584 108 9 C 1S 0.00404 -0.00609 0.01326 0.00000 0.00000 109 2S -0.00394 -0.24148 0.10347 0.00000 0.00000 110 2PX 0.07835 0.14733 -0.04343 0.00000 0.00000 111 2PY 0.10281 -0.12445 -0.03934 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.01519 0.03390 113 3S -0.87312 -1.29442 -0.49539 0.00000 0.00000 114 3PX -1.29902 -0.83368 0.18413 0.00000 0.00000 115 3PY -0.57904 0.30010 -1.08942 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.03181 -0.02194 117 4XX 0.07916 -0.06342 0.03292 0.00000 0.00000 118 4YY -0.05732 0.27477 -0.20824 0.00000 0.00000 119 4ZZ -0.07721 -0.34403 0.17265 0.00000 0.00000 120 4XY 0.28273 0.22376 -0.14383 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.15698 -0.03379 122 4YZ 0.00000 0.00000 0.00000 0.41634 0.03048 123 10 C 1S -0.01111 -0.00210 0.02327 0.00000 0.00000 124 2S -0.34796 -0.06006 0.36884 0.00000 0.00000 125 2PX -0.05446 -0.27006 0.01133 0.00000 0.00000 126 2PY -0.17007 0.04668 0.12541 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.05414 0.01556 128 3S -0.87878 0.75138 -0.51824 0.00000 0.00000 129 3PX -0.12485 0.14248 -0.12740 0.00000 0.00000 130 3PY -0.15500 0.28833 -0.23585 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.14766 0.17738 132 4XX 0.28026 0.12260 -0.30236 0.00000 0.00000 133 4YY -0.10514 -0.12119 0.04231 0.00000 0.00000 134 4ZZ -0.29563 0.04257 0.33264 0.00000 0.00000 135 4XY -0.05196 0.17404 0.23252 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00430 -0.34158 137 4YZ 0.00000 0.00000 0.00000 0.28230 0.27943 138 11 C 1S -0.02536 0.02087 0.00838 0.00000 0.00000 139 2S -0.22231 0.40272 0.23610 0.00000 0.00000 140 2PX -0.15751 0.08197 0.22670 0.00000 0.00000 141 2PY 0.21450 0.14000 -0.16156 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00219 -0.07092 143 3S 1.79945 -1.63321 -0.61236 0.00000 0.00000 144 3PX 0.80704 -1.08571 -0.31053 0.00000 0.00000 145 3PY 0.54476 -0.52864 -0.11522 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 -0.09593 -0.25235 147 4XX 0.19370 -0.11169 -0.11862 0.00000 0.00000 148 4YY -0.08268 -0.05797 0.02841 0.00000 0.00000 149 4ZZ -0.13818 0.23267 0.16295 0.00000 0.00000 150 4XY -0.12741 0.19348 0.11410 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 -0.28911 -0.40863 152 4YZ 0.00000 0.00000 0.00000 0.11452 -0.12094 153 12 H 1S 0.02797 -0.12217 0.00093 0.00000 0.00000 154 2S 0.22986 -0.27718 -0.04223 0.00000 0.00000 155 13 H 1S 0.08076 0.09098 -0.03559 0.00000 0.00000 156 2S -0.04794 0.00886 -0.03262 0.00000 0.00000 157 14 C 1S -0.00050 -0.02628 -0.00160 0.00000 0.00000 158 2S -0.00189 -0.09929 -0.01241 0.00000 0.00000 159 2PX -0.15254 -0.03868 0.09189 0.00000 0.00000 160 2PY 0.03242 0.07253 -0.03203 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.04306 0.00225 162 3S 0.97492 1.26673 -0.27986 0.00000 0.00000 163 3PX 0.00696 -0.16612 0.35515 0.00000 0.00000 164 3PY 0.91610 0.81578 0.02344 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.02204 0.00089 166 4XX -0.12772 0.20233 0.06382 0.00000 0.00000 167 4YY 0.07398 -0.10736 0.05071 0.00000 0.00000 168 4ZZ 0.08990 -0.11123 -0.12851 0.00000 0.00000 169 4XY -0.17113 0.08181 0.05345 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.05740 -0.00775 171 4YZ 0.00000 0.00000 0.00000 0.02277 0.01637 172 15 O 1S 0.00471 0.00639 0.00359 0.00000 0.00000 173 2S 0.29201 0.00358 -0.02611 0.00000 0.00000 174 2PX -0.15986 0.09401 0.08396 0.00000 0.00000 175 2PY -0.01822 0.08381 0.00446 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00822 -0.00047 177 3S -0.76565 -0.46724 -0.15832 0.00000 0.00000 178 3PX 0.31109 0.17046 -0.03393 0.00000 0.00000 179 3PY -0.07821 -0.11748 0.06758 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 -0.04603 0.00065 181 4XX -0.05085 -0.07649 0.04631 0.00000 0.00000 182 4YY 0.25086 0.20297 -0.09713 0.00000 0.00000 183 4ZZ -0.05949 -0.15826 0.03163 0.00000 0.00000 184 4XY 0.10325 0.07303 -0.05724 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.11840 0.00449 186 4YZ 0.00000 0.00000 0.00000 0.05683 -0.00919 187 16 H 1S 0.06755 0.12956 -0.03081 0.00000 0.00000 188 2S 0.29093 0.17446 0.01143 0.00000 0.00000 189 17 H 1S 0.05570 0.27309 0.08297 0.00000 0.00000 190 2S 0.05447 0.22024 0.13720 0.00000 0.00000 191 18 H 1S -0.10535 0.02676 0.05781 0.00000 0.00000 192 2S -0.25219 0.19174 0.12772 0.00000 0.00000 193 19 H 1S -0.01789 -0.13296 -0.09185 0.00000 0.00000 194 2S -0.06403 -0.02201 -0.12933 0.00000 0.00000 195 20 H 1S -0.05282 0.10944 -0.01293 0.00000 0.00000 196 2S -0.10670 0.05687 -0.09435 0.00000 0.00000 156 157 158 159 160 V V V V V Eigenvalues -- 2.23382 2.24143 2.29622 2.30757 2.31848 1 1 C 1S 0.00000 0.02466 0.00294 0.00000 0.00000 2 2S 0.00000 0.13795 0.19710 0.00000 0.00000 3 2PX 0.00000 0.27852 -0.03748 0.00000 0.00000 4 2PY 0.00000 -0.03064 -0.06390 0.00000 0.00000 5 2PZ -0.05354 0.00000 0.00000 -0.06202 -0.01219 6 3S 0.00000 -0.41133 -1.62715 0.00000 0.00000 7 3PX 0.00000 -0.29821 -0.15996 0.00000 0.00000 8 3PY 0.00000 0.05281 1.06796 0.00000 0.00000 9 3PZ -0.19127 0.00000 0.00000 0.00436 0.07319 10 4XX 0.00000 -0.24484 -0.02786 0.00000 0.00000 11 4YY 0.00000 0.01369 0.12080 0.00000 0.00000 12 4ZZ 0.00000 0.31074 -0.04844 0.00000 0.00000 13 4XY 0.00000 0.04408 0.19682 0.00000 0.00000 14 4XZ 0.42423 0.00000 0.00000 -0.26462 -0.14623 15 4YZ 0.30130 0.00000 0.00000 0.05798 -0.10218 16 2 C 1S 0.00000 -0.03094 0.00112 0.00000 0.00000 17 2S 0.00000 -0.19458 -0.20343 0.00000 0.00000 18 2PX 0.00000 0.08984 -0.06640 0.00000 0.00000 19 2PY 0.00000 0.22168 0.03133 0.00000 0.00000 20 2PZ 0.04064 0.00000 0.00000 -0.07446 -0.03312 21 3S 0.00000 0.50444 1.63464 0.00000 0.00000 22 3PX 0.00000 -0.04134 0.84757 0.00000 0.00000 23 3PY 0.00000 -0.33856 -0.73409 0.00000 0.00000 24 3PZ 0.17173 0.00000 0.00000 -0.16820 -0.05977 25 4XX 0.00000 0.02818 -0.21080 0.00000 0.00000 26 4YY 0.00000 0.24231 0.13845 0.00000 0.00000 27 4ZZ 0.00000 -0.36984 0.05702 0.00000 0.00000 28 4XY 0.00000 0.17992 -0.08316 0.00000 0.00000 29 4XZ 0.48088 0.00000 0.00000 -0.08309 -0.08199 30 4YZ 0.26782 0.00000 0.00000 0.41357 0.02649 31 3 C 1S 0.00000 -0.04592 0.03612 0.00000 0.00000 32 2S 0.00000 -0.43551 0.31882 0.00000 0.00000 33 2PX 0.00000 -0.00458 -0.04221 0.00000 0.00000 34 2PY 0.00000 -0.20894 0.00056 0.00000 0.00000 35 2PZ 0.07551 0.00000 0.00000 0.03332 -0.01942 36 3S 0.00000 2.39275 -3.81291 0.00000 0.00000 37 3PX 0.00000 1.15313 -2.11574 0.00000 0.00000 38 3PY 0.00000 -0.85905 -0.24800 0.00000 0.00000 39 3PZ -0.03406 0.00000 0.00000 0.15607 0.00097 40 4XX 0.00000 0.02677 -0.51733 0.00000 0.00000 41 4YY 0.00000 0.28398 0.18614 0.00000 0.00000 42 4ZZ 0.00000 -0.41857 0.25802 0.00000 0.00000 43 4XY 0.00000 -0.22421 -0.00961 0.00000 0.00000 44 4XZ 0.04815 0.00000 0.00000 0.04495 -0.17337 45 4YZ -0.03461 0.00000 0.00000 0.52062 0.15784 46 4 C 1S 0.00000 -0.02181 -0.00686 0.00000 0.00000 47 2S 0.00000 -0.29553 -0.16815 0.00000 0.00000 48 2PX 0.00000 0.09903 -0.05442 0.00000 0.00000 49 2PY 0.00000 -0.01490 0.24638 0.00000 0.00000 50 2PZ 0.03580 0.00000 0.00000 0.07634 -0.03319 51 3S 0.00000 1.93314 0.99427 0.00000 0.00000 52 3PX 0.00000 3.97647 -1.09662 0.00000 0.00000 53 3PY 0.00000 -0.14846 4.75935 0.00000 0.00000 54 3PZ 0.10741 0.00000 0.00000 -0.04027 -0.08747 55 4XX 0.00000 0.07056 0.09433 0.00000 0.00000 56 4YY 0.00000 0.00942 -0.11492 0.00000 0.00000 57 4ZZ 0.00000 -0.09840 -0.00971 0.00000 0.00000 58 4XY 0.00000 0.08219 0.03781 0.00000 0.00000 59 4XZ 0.49433 0.00000 0.00000 -0.16173 -0.23437 60 4YZ 0.10404 0.00000 0.00000 -0.25842 0.26006 61 5 C 1S 0.00000 0.01704 0.01396 0.00000 0.00000 62 2S 0.00000 0.34993 0.13792 0.00000 0.00000 63 2PX 0.00000 0.03132 0.10668 0.00000 0.00000 64 2PY 0.00000 0.06703 -0.13141 0.00000 0.00000 65 2PZ -0.03338 0.00000 0.00000 0.08890 -0.01240 66 3S 0.00000 -1.63736 -1.38526 0.00000 0.00000 67 3PX 0.00000 2.37386 2.90216 0.00000 0.00000 68 3PY 0.00000 3.28142 -2.96136 0.00000 0.00000 69 3PZ -0.10125 0.00000 0.00000 0.11245 0.07202 70 4XX 0.00000 -0.04641 -0.09807 0.00000 0.00000 71 4YY 0.00000 -0.02392 -0.00039 0.00000 0.00000 72 4ZZ 0.00000 0.10472 0.09456 0.00000 0.00000 73 4XY 0.00000 -0.17328 0.02477 0.00000 0.00000 74 4XZ 0.36032 0.00000 0.00000 0.08372 -0.41966 75 4YZ 0.36264 0.00000 0.00000 0.18573 0.35642 76 6 C 1S 0.00000 0.04282 -0.02406 0.00000 0.00000 77 2S 0.00000 0.41725 -0.20556 0.00000 0.00000 78 2PX 0.00000 -0.14579 -0.04359 0.00000 0.00000 79 2PY 0.00000 0.07564 -0.03737 0.00000 0.00000 80 2PZ -0.06621 0.00000 0.00000 0.00572 -0.00826 81 3S 0.00000 -2.37597 3.27405 0.00000 0.00000 82 3PX 0.00000 -0.09849 -1.24085 0.00000 0.00000 83 3PY 0.00000 1.38412 -1.31137 0.00000 0.00000 84 3PZ 0.05175 0.00000 0.00000 -0.01903 -0.10881 85 4XX 0.00000 0.01061 -0.06186 0.00000 0.00000 86 4YY 0.00000 -0.30488 0.29056 0.00000 0.00000 87 4ZZ 0.00000 0.39234 -0.15043 0.00000 0.00000 88 4XY 0.00000 0.27859 0.25227 0.00000 0.00000 89 4XZ -0.07746 0.00000 0.00000 -0.22771 0.07604 90 4YZ 0.11065 0.00000 0.00000 0.38360 0.33780 91 7 H 1S 0.00000 -0.04070 -0.07823 0.00000 0.00000 92 2S 0.00000 -0.01772 0.44496 0.00000 0.00000 93 8 C 1S 0.00000 -0.00082 0.02942 0.00000 0.00000 94 2S 0.00000 -0.07446 0.25310 0.00000 0.00000 95 2PX 0.00000 0.02211 0.00082 0.00000 0.00000 96 2PY 0.00000 -0.10140 -0.02951 0.00000 0.00000 97 2PZ -0.04617 0.00000 0.00000 0.03126 0.02694 98 3S 0.00000 1.34241 -3.27581 0.00000 0.00000 99 3PX 0.00000 -0.45759 1.11282 0.00000 0.00000 100 3PY 0.00000 -1.67742 -0.32169 0.00000 0.00000 101 3PZ -0.03136 0.00000 0.00000 0.02200 -0.01555 102 4XX 0.00000 0.17709 -0.21284 0.00000 0.00000 103 4YY 0.00000 -0.08230 0.03269 0.00000 0.00000 104 4ZZ 0.00000 -0.01112 0.19848 0.00000 0.00000 105 4XY 0.00000 0.23609 0.29128 0.00000 0.00000 106 4XZ 0.00702 0.00000 0.00000 0.09487 -0.27313 107 4YZ 0.17628 0.00000 0.00000 -0.36722 0.45707 108 9 C 1S 0.00000 0.01681 0.00538 0.00000 0.00000 109 2S 0.00000 0.11843 -0.12579 0.00000 0.00000 110 2PX 0.00000 -0.04331 0.18428 0.00000 0.00000 111 2PY 0.00000 0.04785 0.04342 0.00000 0.00000 112 2PZ -0.00682 0.00000 0.00000 -0.04803 0.07489 113 3S 0.00000 -1.66120 0.73191 0.00000 0.00000 114 3PX 0.00000 0.52436 1.73294 0.00000 0.00000 115 3PY 0.00000 -1.31657 0.34645 0.00000 0.00000 116 3PZ -0.00250 0.00000 0.00000 -0.02037 0.07991 117 4XX 0.00000 0.08163 -0.14180 0.00000 0.00000 118 4YY 0.00000 -0.16974 0.01330 0.00000 0.00000 119 4ZZ 0.00000 0.11872 0.10690 0.00000 0.00000 120 4XY 0.00000 -0.13134 -0.27614 0.00000 0.00000 121 4XZ -0.13205 0.00000 0.00000 -0.33461 -0.34270 122 4YZ 0.34545 0.00000 0.00000 -0.29755 0.22851 123 10 C 1S 0.00000 -0.01249 -0.04247 0.00000 0.00000 124 2S 0.00000 -0.11021 -0.11877 0.00000 0.00000 125 2PX 0.00000 0.09685 0.20104 0.00000 0.00000 126 2PY 0.00000 0.01357 0.06678 0.00000 0.00000 127 2PZ 0.00439 0.00000 0.00000 -0.08303 0.02526 128 3S 0.00000 1.48802 1.15055 0.00000 0.00000 129 3PX 0.00000 -0.81885 0.52820 0.00000 0.00000 130 3PY 0.00000 0.98441 0.18749 0.00000 0.00000 131 3PZ -0.04207 0.00000 0.00000 -0.13638 -0.07144 132 4XX 0.00000 0.20575 0.21654 0.00000 0.00000 133 4YY 0.00000 -0.16676 0.16362 0.00000 0.00000 134 4ZZ 0.00000 -0.06790 -0.38518 0.00000 0.00000 135 4XY 0.00000 -0.23803 0.28708 0.00000 0.00000 136 4XZ 0.17428 0.00000 0.00000 0.03185 -0.38596 137 4YZ -0.10819 0.00000 0.00000 -0.28040 -0.12326 138 11 C 1S 0.00000 -0.00360 -0.05996 0.00000 0.00000 139 2S 0.00000 -0.07234 -0.39023 0.00000 0.00000 140 2PX 0.00000 -0.15241 -0.05594 0.00000 0.00000 141 2PY 0.00000 0.05417 0.15054 0.00000 0.00000 142 2PZ 0.03399 0.00000 0.00000 -0.01488 -0.01706 143 3S 0.00000 -1.34830 3.79338 0.00000 0.00000 144 3PX 0.00000 -1.42585 0.51276 0.00000 0.00000 145 3PY 0.00000 0.11114 1.97974 0.00000 0.00000 146 3PZ 0.02055 0.00000 0.00000 0.06642 0.07000 147 4XX 0.00000 -0.03726 -0.09897 0.00000 0.00000 148 4YY 0.00000 0.00352 0.56586 0.00000 0.00000 149 4ZZ 0.00000 -0.09522 -0.48729 0.00000 0.00000 150 4XY 0.00000 -0.23912 0.16380 0.00000 0.00000 151 4XZ 0.05838 0.00000 0.00000 0.27716 -0.08688 152 4YZ -0.06972 0.00000 0.00000 -0.32639 0.41205 153 12 H 1S 0.00000 0.03128 -0.16200 0.00000 0.00000 154 2S 0.00000 -0.38090 0.37152 0.00000 0.00000 155 13 H 1S 0.00000 0.17993 -0.17279 0.00000 0.00000 156 2S 0.00000 0.14822 0.15319 0.00000 0.00000 157 14 C 1S 0.00000 0.02354 0.03719 0.00000 0.00000 158 2S 0.00000 -0.00095 0.20143 0.00000 0.00000 159 2PX 0.00000 0.02463 0.03185 0.00000 0.00000 160 2PY 0.00000 -0.04229 -0.04066 0.00000 0.00000 161 2PZ 0.07151 0.00000 0.00000 -0.00375 0.06938 162 3S 0.00000 -0.56487 -1.68669 0.00000 0.00000 163 3PX 0.00000 -0.09954 0.44583 0.00000 0.00000 164 3PY 0.00000 -0.28472 -0.98817 0.00000 0.00000 165 3PZ 0.10848 0.00000 0.00000 0.03425 0.10036 166 4XX 0.00000 -0.25270 -0.03510 0.00000 0.00000 167 4YY 0.00000 0.16703 -0.27852 0.00000 0.00000 168 4ZZ 0.00000 0.14420 0.33048 0.00000 0.00000 169 4XY 0.00000 -0.26083 0.07899 0.00000 0.00000 170 4XZ -0.02002 0.00000 0.00000 -0.12032 -0.00519 171 4YZ 0.22840 0.00000 0.00000 0.13358 0.24443 172 15 O 1S 0.00000 -0.00442 -0.00550 0.00000 0.00000 173 2S 0.00000 0.14972 -0.03331 0.00000 0.00000 174 2PX 0.00000 -0.19581 -0.01442 0.00000 0.00000 175 2PY 0.00000 -0.07662 -0.00951 0.00000 0.00000 176 2PZ 0.02579 0.00000 0.00000 0.00436 0.02130 177 3S 0.00000 0.14638 0.40576 0.00000 0.00000 178 3PX 0.00000 0.01188 -0.18419 0.00000 0.00000 179 3PY 0.00000 0.03388 0.08633 0.00000 0.00000 180 3PZ -0.10838 0.00000 0.00000 0.00327 -0.10984 181 4XX 0.00000 0.04750 0.09909 0.00000 0.00000 182 4YY 0.00000 -0.08226 -0.12290 0.00000 0.00000 183 4ZZ 0.00000 0.14209 0.00207 0.00000 0.00000 184 4XY 0.00000 -0.06644 -0.07972 0.00000 0.00000 185 4XZ 0.23855 0.00000 0.00000 -0.00961 0.23508 186 4YZ -0.02575 0.00000 0.00000 -0.08844 -0.02142 187 16 H 1S 0.00000 -0.12455 0.16626 0.00000 0.00000 188 2S 0.00000 -0.00285 -0.33458 0.00000 0.00000 189 17 H 1S 0.00000 -0.12655 0.03248 0.00000 0.00000 190 2S 0.00000 0.40722 -0.09051 0.00000 0.00000 191 18 H 1S 0.00000 -0.00845 0.20591 0.00000 0.00000 192 2S 0.00000 0.06496 -0.57959 0.00000 0.00000 193 19 H 1S 0.00000 0.00549 0.08975 0.00000 0.00000 194 2S 0.00000 0.03090 0.19634 0.00000 0.00000 195 20 H 1S 0.00000 0.02484 -0.13306 0.00000 0.00000 196 2S 0.00000 -0.00815 -0.16608 0.00000 0.00000 161 162 163 164 165 V V V V V Eigenvalues -- 2.32662 2.32916 2.35979 2.38502 2.41517 1 1 C 1S 0.00539 0.00000 0.00000 0.01663 -0.00650 2 2S -0.12731 0.00000 0.00000 0.01676 -0.12803 3 2PX 0.02524 0.00000 0.00000 0.08451 -0.02529 4 2PY 0.05065 0.00000 0.00000 0.04621 0.03677 5 2PZ 0.00000 -0.06124 0.00084 0.00000 0.00000 6 3S 1.35408 0.00000 0.00000 -0.62566 0.59310 7 3PX 0.20849 0.00000 0.00000 -0.20061 0.07563 8 3PY -0.77492 0.00000 0.00000 0.16427 -0.40178 9 3PZ 0.00000 -0.14819 -0.12049 0.00000 0.00000 10 4XX -0.12013 0.00000 0.00000 -0.19306 -0.05356 11 4YY 0.04767 0.00000 0.00000 0.10935 0.15119 12 4ZZ 0.08039 0.00000 0.00000 0.10120 -0.08822 13 4XY -0.09603 0.00000 0.00000 -0.13523 0.03788 14 4XZ 0.00000 -0.17355 -0.36621 0.00000 0.00000 15 4YZ 0.00000 0.23234 0.17372 0.00000 0.00000 16 2 C 1S 0.00499 0.00000 0.00000 -0.01303 -0.00247 17 2S 0.12149 0.00000 0.00000 -0.01070 -0.13193 18 2PX 0.07178 0.00000 0.00000 0.11237 -0.06395 19 2PY 0.06693 0.00000 0.00000 0.07853 0.00795 20 2PZ 0.00000 -0.03906 -0.00513 0.00000 0.00000 21 3S -1.32321 0.00000 0.00000 0.68730 0.43152 22 3PX -0.48850 0.00000 0.00000 0.05427 0.27885 23 3PY 0.61971 0.00000 0.00000 -0.30704 -0.21256 24 3PZ 0.00000 0.08315 0.10903 0.00000 0.00000 25 4XX 0.15345 0.00000 0.00000 0.10532 0.08973 26 4YY -0.12487 0.00000 0.00000 0.01997 -0.00957 27 4ZZ -0.01418 0.00000 0.00000 -0.10572 -0.07456 28 4XY 0.02342 0.00000 0.00000 0.07258 -0.17668 29 4XZ 0.00000 0.17353 -0.06423 0.00000 0.00000 30 4YZ 0.00000 0.10805 -0.36873 0.00000 0.00000 31 3 C 1S -0.01178 0.00000 0.00000 -0.01099 0.05067 32 2S -0.04050 0.00000 0.00000 0.01315 0.37853 33 2PX 0.09622 0.00000 0.00000 0.06897 -0.02728 34 2PY 0.01354 0.00000 0.00000 -0.04325 0.10840 35 2PZ 0.00000 -0.02092 -0.06886 0.00000 0.00000 36 3S 2.16805 0.00000 0.00000 0.59338 -2.49169 37 3PX 1.09517 0.00000 0.00000 0.23199 -1.39497 38 3PY 0.58722 0.00000 0.00000 -0.88168 0.12171 39 3PZ 0.00000 -0.12395 -0.13788 0.00000 0.00000 40 4XX 0.11929 0.00000 0.00000 0.01485 -0.52197 41 4YY 0.00202 0.00000 0.00000 0.04230 0.09470 42 4ZZ -0.05069 0.00000 0.00000 -0.08046 0.43469 43 4XY -0.11225 0.00000 0.00000 -0.21350 -0.05494 44 4XZ 0.00000 -0.40241 -0.18896 0.00000 0.00000 45 4YZ 0.00000 0.25649 -0.19433 0.00000 0.00000 46 4 C 1S 0.00621 0.00000 0.00000 -0.00912 -0.00148 47 2S 0.02569 0.00000 0.00000 -0.17967 0.06689 48 2PX 0.04051 0.00000 0.00000 0.10782 -0.10677 49 2PY -0.05551 0.00000 0.00000 0.01236 0.07562 50 2PZ 0.00000 0.04155 0.00473 0.00000 0.00000 51 3S -0.37754 0.00000 0.00000 1.14905 -0.24409 52 3PX 0.49852 0.00000 0.00000 2.13516 -1.38611 53 3PY -3.24010 0.00000 0.00000 0.28230 1.84009 54 3PZ 0.00000 0.10902 -0.02068 0.00000 0.00000 55 4XX -0.04737 0.00000 0.00000 0.09118 0.08809 56 4YY -0.03145 0.00000 0.00000 -0.06731 -0.04489 57 4ZZ 0.03907 0.00000 0.00000 -0.02421 -0.02630 58 4XY 0.06026 0.00000 0.00000 0.17514 -0.13467 59 4XZ 0.00000 -0.21353 -0.23551 0.00000 0.00000 60 4YZ 0.00000 0.49566 0.18894 0.00000 0.00000 61 5 C 1S -0.00973 0.00000 0.00000 0.02349 -0.01087 62 2S -0.04727 0.00000 0.00000 0.12292 -0.01449 63 2PX 0.00179 0.00000 0.00000 -0.01968 -0.02517 64 2PY 0.11732 0.00000 0.00000 0.16298 0.05766 65 2PZ 0.00000 0.01672 0.01805 0.00000 0.00000 66 3S -0.39798 0.00000 0.00000 -1.72671 0.87813 67 3PX -3.35187 0.00000 0.00000 0.65956 -0.69758 68 3PY 3.07466 0.00000 0.00000 2.32300 1.15631 69 3PZ 0.00000 -0.09480 0.03035 0.00000 0.00000 70 4XX -0.03332 0.00000 0.00000 -0.27534 0.01202 71 4YY 0.06017 0.00000 0.00000 0.15147 0.06886 72 4ZZ -0.06914 0.00000 0.00000 0.10526 -0.06472 73 4XY 0.14536 0.00000 0.00000 0.00775 0.02549 74 4XZ 0.00000 0.11290 0.14507 0.00000 0.00000 75 4YZ 0.00000 0.21035 -0.39390 0.00000 0.00000 76 6 C 1S 0.02780 0.00000 0.00000 0.03325 0.04108 77 2S 0.27683 0.00000 0.00000 0.13814 0.37086 78 2PX -0.04850 0.00000 0.00000 -0.01050 -0.08856 79 2PY 0.09447 0.00000 0.00000 0.08918 0.03860 80 2PZ 0.00000 0.00895 0.07710 0.00000 0.00000 81 3S -2.95376 0.00000 0.00000 -1.36211 -2.04735 82 3PX 1.42312 0.00000 0.00000 -0.42266 0.76050 83 3PY 1.09238 0.00000 0.00000 1.10645 0.89945 84 3PZ 0.00000 0.10508 0.15785 0.00000 0.00000 85 4XX -0.03021 0.00000 0.00000 -0.03623 -0.14371 86 4YY -0.21925 0.00000 0.00000 -0.20707 -0.20266 87 4ZZ 0.20644 0.00000 0.00000 0.27322 0.34982 88 4XY -0.25962 0.00000 0.00000 -0.10355 -0.34563 89 4XZ 0.00000 -0.29378 -0.32104 0.00000 0.00000 90 4YZ 0.00000 0.28095 -0.08584 0.00000 0.00000 91 7 H 1S 0.09793 0.00000 0.00000 0.18974 0.24410 92 2S -0.51435 0.00000 0.00000 -0.08766 -0.36105 93 8 C 1S -0.06728 0.00000 0.00000 0.00927 -0.03887 94 2S -0.61172 0.00000 0.00000 0.12637 -0.33488 95 2PX -0.05654 0.00000 0.00000 -0.06812 0.06097 96 2PY 0.08297 0.00000 0.00000 0.03042 0.03383 97 2PZ 0.00000 -0.01447 -0.06059 0.00000 0.00000 98 3S 5.55755 0.00000 0.00000 -0.29639 2.06171 99 3PX -2.88636 0.00000 0.00000 -1.08207 -0.41686 100 3PY -0.09108 0.00000 0.00000 0.79442 -0.43890 101 3PZ 0.00000 0.07343 -0.15476 0.00000 0.00000 102 4XX 0.43843 0.00000 0.00000 0.37568 0.36123 103 4YY 0.07431 0.00000 0.00000 -0.38830 -0.05749 104 4ZZ -0.47499 0.00000 0.00000 0.07534 -0.32436 105 4XY 0.14221 0.00000 0.00000 -0.06067 0.17013 106 4XZ 0.00000 -0.16742 0.29463 0.00000 0.00000 107 4YZ 0.00000 -0.05524 0.15544 0.00000 0.00000 108 9 C 1S -0.02933 0.00000 0.00000 0.01599 0.00554 109 2S 0.04381 0.00000 0.00000 0.30755 0.11342 110 2PX 0.17645 0.00000 0.00000 0.13792 -0.05419 111 2PY -0.06920 0.00000 0.00000 0.11890 0.03183 112 2PZ 0.00000 -0.01709 -0.00051 0.00000 0.00000 113 3S -0.70811 0.00000 0.00000 -1.05993 -0.36992 114 3PX 3.58796 0.00000 0.00000 0.67461 -1.73668 115 3PY -1.93327 0.00000 0.00000 1.44799 -0.76030 116 3PZ 0.00000 -0.04196 0.09113 0.00000 0.00000 117 4XX 0.17726 0.00000 0.00000 -0.09859 -0.05311 118 4YY 0.01099 0.00000 0.00000 -0.02707 -0.01680 119 4ZZ -0.27821 0.00000 0.00000 0.20657 0.06709 120 4XY -0.07731 0.00000 0.00000 0.02241 0.25956 121 4XZ 0.00000 0.53404 -0.17477 0.00000 0.00000 122 4YZ 0.00000 -0.01757 0.31621 0.00000 0.00000 123 10 C 1S -0.03274 0.00000 0.00000 -0.02539 0.02916 124 2S -0.29316 0.00000 0.00000 -0.21242 0.30162 125 2PX -0.15205 0.00000 0.00000 0.20614 -0.10242 126 2PY 0.04434 0.00000 0.00000 -0.06216 0.03265 127 2PZ 0.00000 0.04241 -0.03803 0.00000 0.00000 128 3S 3.00531 0.00000 0.00000 1.65607 -2.41513 129 3PX 0.32955 0.00000 0.00000 0.86896 -0.60614 130 3PY 1.88876 0.00000 0.00000 0.23811 -1.11407 131 3PZ 0.00000 0.07109 -0.18129 0.00000 0.00000 132 4XX -0.05367 0.00000 0.00000 0.00157 0.07824 133 4YY 0.36155 0.00000 0.00000 0.10939 -0.35788 134 4ZZ -0.24199 0.00000 0.00000 -0.18776 0.25843 135 4XY 0.16103 0.00000 0.00000 0.15141 -0.09245 136 4XZ 0.00000 0.29630 0.32287 0.00000 0.00000 137 4YZ 0.00000 0.16071 -0.30699 0.00000 0.00000 138 11 C 1S 0.02909 0.00000 0.00000 -0.01914 -0.04062 139 2S 0.26879 0.00000 0.00000 0.01655 -0.41736 140 2PX 0.01228 0.00000 0.00000 0.05230 -0.07392 141 2PY -0.03614 0.00000 0.00000 -0.00806 0.00931 142 2PZ 0.00000 0.05674 0.06137 0.00000 0.00000 143 3S -3.55479 0.00000 0.00000 0.30313 2.58499 144 3PX -1.02442 0.00000 0.00000 -0.41709 1.01841 145 3PY -1.13662 0.00000 0.00000 -0.10233 1.22934 146 3PZ 0.00000 0.03314 0.18651 0.00000 0.00000 147 4XX -0.14760 0.00000 0.00000 0.01339 0.27073 148 4YY -0.09408 0.00000 0.00000 0.10324 0.09432 149 4ZZ 0.24664 0.00000 0.00000 -0.16039 -0.34700 150 4XY 0.12780 0.00000 0.00000 -0.27834 0.45000 151 4XZ 0.00000 0.08215 0.41506 0.00000 0.00000 152 4YZ 0.00000 0.22122 -0.05299 0.00000 0.00000 153 12 H 1S 0.03219 0.00000 0.00000 0.03881 -0.32599 154 2S -0.24504 0.00000 0.00000 -0.18682 0.50130 155 13 H 1S -0.16960 0.00000 0.00000 -0.16059 0.22731 156 2S 0.56195 0.00000 0.00000 0.02025 -0.33002 157 14 C 1S 0.08130 0.00000 0.00000 -0.06346 -0.02311 158 2S 0.35906 0.00000 0.00000 -0.14528 -0.04061 159 2PX 0.10946 0.00000 0.00000 -0.05093 -0.09281 160 2PY -0.07902 0.00000 0.00000 0.03789 0.07752 161 2PZ 0.00000 -0.07126 0.10399 0.00000 0.00000 162 3S -3.65109 0.00000 0.00000 0.79715 1.16973 163 3PX 1.32816 0.00000 0.00000 -0.13884 -0.21349 164 3PY -1.15324 0.00000 0.00000 0.21093 0.83956 165 3PZ 0.00000 -0.11940 0.11322 0.00000 0.00000 166 4XX -0.30822 0.00000 0.00000 0.46763 -0.09875 167 4YY -0.32742 0.00000 0.00000 -0.26050 0.28853 168 4ZZ 0.77259 0.00000 0.00000 -0.39231 -0.19836 169 4XY 0.20651 0.00000 0.00000 0.62630 -0.09035 170 4XZ 0.00000 0.07318 0.11167 0.00000 0.00000 171 4YZ 0.00000 -0.32782 0.23683 0.00000 0.00000 172 15 O 1S -0.00711 0.00000 0.00000 0.00203 0.00242 173 2S -0.02871 0.00000 0.00000 -0.42258 0.13874 174 2PX -0.05699 0.00000 0.00000 0.40931 -0.05089 175 2PY -0.11140 0.00000 0.00000 0.16960 -0.00094 176 2PZ 0.00000 -0.02094 0.01993 0.00000 0.00000 177 3S 0.45658 0.00000 0.00000 0.20579 -0.47029 178 3PX -0.28385 0.00000 0.00000 -0.16903 0.20782 179 3PY 0.25129 0.00000 0.00000 -0.18952 -0.11250 180 3PZ 0.00000 0.10385 -0.15261 0.00000 0.00000 181 4XX 0.03946 0.00000 0.00000 -0.10260 -0.11848 182 4YY 0.08294 0.00000 0.00000 0.08124 0.13089 183 4ZZ -0.11581 0.00000 0.00000 -0.23630 0.03107 184 4XY -0.20342 0.00000 0.00000 0.21397 0.13676 185 4XZ 0.00000 -0.22605 0.32742 0.00000 0.00000 186 4YZ 0.00000 0.06597 0.05714 0.00000 0.00000 187 16 H 1S 0.30996 0.00000 0.00000 0.07512 -0.12847 188 2S -0.19201 0.00000 0.00000 -0.06149 0.30203 189 17 H 1S -0.23046 0.00000 0.00000 -0.01385 -0.30882 190 2S 0.60572 0.00000 0.00000 0.27784 0.20511 191 18 H 1S 0.06349 0.00000 0.00000 0.01828 0.27994 192 2S 0.28476 0.00000 0.00000 -0.11641 -0.39626 193 19 H 1S -0.06359 0.00000 0.00000 -0.02327 -0.10867 194 2S -0.12064 0.00000 0.00000 0.04816 0.10702 195 20 H 1S 0.00081 0.00000 0.00000 -0.05169 -0.07856 196 2S 0.13452 0.00000 0.00000 -0.01268 0.11216 166 167 168 169 170 V V V V V Eigenvalues -- 2.55769 2.58439 2.60828 2.61543 2.62619 1 1 C 1S -0.00266 0.00000 0.04346 0.00000 0.07926 2 2S 0.07279 0.00000 0.30280 0.00000 0.25693 3 2PX -0.03267 0.00000 0.28152 0.00000 -0.31799 4 2PY -0.05728 0.00000 0.01004 0.00000 0.22800 5 2PZ 0.00000 0.00561 0.00000 0.00388 0.00000 6 3S -0.02710 0.00000 -2.12624 0.00000 -4.34409 7 3PX 0.28746 0.00000 0.96292 0.00000 -0.48772 8 3PY 0.08877 0.00000 1.30299 0.00000 2.01036 9 3PZ 0.00000 0.04444 0.00000 -0.00103 0.00000 10 4XX 0.03710 0.00000 0.11059 0.00000 -0.18208 11 4YY 0.01227 0.00000 -0.44680 0.00000 -0.48197 12 4ZZ -0.02984 0.00000 0.30515 0.00000 0.54800 13 4XY -0.27341 0.00000 -0.35628 0.00000 0.26489 14 4XZ 0.00000 -0.06084 0.00000 0.48565 0.00000 15 4YZ 0.00000 -0.06217 0.00000 -0.00121 0.00000 16 2 C 1S -0.01796 0.00000 -0.08285 0.00000 0.00267 17 2S -0.06380 0.00000 -0.30592 0.00000 -0.23139 18 2PX 0.04522 0.00000 0.06286 0.00000 0.07635 19 2PY -0.06566 0.00000 -0.22945 0.00000 0.33778 20 2PZ 0.00000 -0.00901 0.00000 -0.00554 0.00000 21 3S 1.17072 0.00000 3.90511 0.00000 0.81416 22 3PX 0.16554 0.00000 1.87609 0.00000 1.04209 23 3PY -0.47352 0.00000 -0.79618 0.00000 0.38885 24 3PZ 0.00000 -0.04403 0.00000 0.00183 0.00000 25 4XX 0.10849 0.00000 0.40101 0.00000 0.48609 26 4YY 0.12402 0.00000 0.26082 0.00000 -0.54109 27 4ZZ -0.15365 0.00000 -0.58680 0.00000 0.04776 28 4XY -0.36318 0.00000 -0.03137 0.00000 -0.03196 29 4XZ 0.00000 -0.08253 0.00000 0.26417 0.00000 30 4YZ 0.00000 -0.00964 0.00000 0.41161 0.00000 31 3 C 1S 0.02761 0.00000 0.06058 0.00000 -0.03749 32 2S 0.08732 0.00000 0.24595 0.00000 0.03174 33 2PX -0.06962 0.00000 0.00312 0.00000 0.02860 34 2PY 0.01799 0.00000 -0.17172 0.00000 0.22415 35 2PZ 0.00000 0.01392 0.00000 0.01005 0.00000 36 3S -1.23962 0.00000 -3.75440 0.00000 0.35137 37 3PX -0.30901 0.00000 -1.38957 0.00000 -0.15840 38 3PY -0.61996 0.00000 -0.55925 0.00000 0.56036 39 3PZ 0.00000 0.04782 0.00000 -0.00252 0.00000 40 4XX -0.06551 0.00000 0.19371 0.00000 -0.09206 41 4YY -0.16755 0.00000 -0.54722 0.00000 0.42520 42 4ZZ 0.21296 0.00000 0.38550 0.00000 -0.30366 43 4XY -0.32423 0.00000 -0.03769 0.00000 0.04707 44 4XZ 0.00000 0.14650 0.00000 -0.24987 0.00000 45 4YZ 0.00000 -0.00878 0.00000 0.41132 0.00000 46 4 C 1S 0.00650 0.00000 0.04354 0.00000 0.03272 47 2S -0.07701 0.00000 0.19532 0.00000 0.17125 48 2PX 0.06201 0.00000 -0.00775 0.00000 0.02725 49 2PY 0.08354 0.00000 0.02693 0.00000 0.04945 50 2PZ 0.00000 0.00708 0.00000 0.00660 0.00000 51 3S -0.52351 0.00000 -1.29547 0.00000 -1.00883 52 3PX -0.38507 0.00000 -2.97451 0.00000 -0.58369 53 3PY 0.47634 0.00000 0.30298 0.00000 0.59890 54 3PZ 0.00000 0.00206 0.00000 -0.00560 0.00000 55 4XX 0.16769 0.00000 0.01720 0.00000 0.06229 56 4YY -0.21433 0.00000 -0.28355 0.00000 -0.24600 57 4ZZ 0.00508 0.00000 0.30030 0.00000 0.24103 58 4XY -0.18159 0.00000 -0.13686 0.00000 0.07447 59 4XZ 0.00000 -0.02507 0.00000 -0.36911 0.00000 60 4YZ 0.00000 -0.40687 0.00000 0.20516 0.00000 61 5 C 1S -0.00391 0.00000 -0.05436 0.00000 0.01353 62 2S -0.22324 0.00000 -0.15588 0.00000 0.08991 63 2PX -0.13287 0.00000 0.06985 0.00000 0.01790 64 2PY 0.01601 0.00000 0.02184 0.00000 0.02821 65 2PZ 0.00000 -0.00372 0.00000 -0.00272 0.00000 66 3S 0.25627 0.00000 1.73761 0.00000 -0.81596 67 3PX -0.55228 0.00000 -1.78723 0.00000 0.58834 68 3PY -0.02878 0.00000 -1.44213 0.00000 -2.37767 69 3PZ 0.00000 -0.00779 0.00000 0.00654 0.00000 70 4XX 0.01412 0.00000 0.20144 0.00000 0.18130 71 4YY -0.03775 0.00000 0.14991 0.00000 -0.23872 72 4ZZ -0.05509 0.00000 -0.36352 0.00000 0.09296 73 4XY -0.14358 0.00000 -0.00884 0.00000 -0.10936 74 4XZ 0.00000 -0.35027 0.00000 -0.02008 0.00000 75 4YZ 0.00000 0.22963 0.00000 -0.40988 0.00000 76 6 C 1S 0.01748 0.00000 0.00124 0.00000 -0.08602 77 2S 0.07765 0.00000 -0.14940 0.00000 -0.30002 78 2PX 0.09509 0.00000 0.05366 0.00000 -0.18403 79 2PY -0.09067 0.00000 0.05963 0.00000 0.00407 80 2PZ 0.00000 -0.01520 0.00000 -0.01109 0.00000 81 3S -0.48866 0.00000 1.04226 0.00000 4.89259 82 3PX 0.15906 0.00000 0.35887 0.00000 -2.40750 83 3PY 0.08344 0.00000 -0.70434 0.00000 -0.55280 84 3PZ 0.00000 -0.05108 0.00000 -0.00143 0.00000 85 4XX -0.30858 0.00000 0.12798 0.00000 0.63000 86 4YY 0.12372 0.00000 -0.20480 0.00000 -0.03646 87 4ZZ 0.15036 0.00000 0.03124 0.00000 -0.57088 88 4XY -0.21594 0.00000 0.17624 0.00000 -0.33996 89 4XZ 0.00000 0.06458 0.00000 0.20250 0.00000 90 4YZ 0.00000 0.15038 0.00000 -0.42157 0.00000 91 7 H 1S 0.23602 0.00000 -0.17609 0.00000 -0.06416 92 2S -0.16236 0.00000 -0.02028 0.00000 0.48983 93 8 C 1S 0.01710 0.00000 -0.03185 0.00000 0.02981 94 2S 0.00914 0.00000 -0.12169 0.00000 0.09836 95 2PX 0.03935 0.00000 0.11917 0.00000 0.07603 96 2PY 0.10799 0.00000 -0.27417 0.00000 0.04748 97 2PZ 0.00000 0.03177 0.00000 0.00995 0.00000 98 3S -1.25969 0.00000 1.58769 0.00000 -2.90995 99 3PX -0.19845 0.00000 -0.21354 0.00000 0.74830 100 3PY 1.35470 0.00000 -0.36749 0.00000 1.62638 101 3PZ 0.00000 0.08508 0.00000 0.00203 0.00000 102 4XX 0.11203 0.00000 -0.28495 0.00000 0.14198 103 4YY -0.30697 0.00000 0.45942 0.00000 -0.33423 104 4ZZ 0.12690 0.00000 -0.20454 0.00000 0.14157 105 4XY -0.51685 0.00000 0.16449 0.00000 0.08589 106 4XZ 0.00000 -0.30251 0.00000 0.13110 0.00000 107 4YZ 0.00000 0.16511 0.00000 -0.16492 0.00000 108 9 C 1S -0.02165 0.00000 0.05865 0.00000 -0.01109 109 2S -0.22705 0.00000 0.06817 0.00000 -0.11446 110 2PX -0.09492 0.00000 0.08508 0.00000 0.05140 111 2PY 0.22780 0.00000 -0.14071 0.00000 0.21738 112 2PZ 0.00000 0.02485 0.00000 0.02272 0.00000 113 3S 1.88870 0.00000 -1.92685 0.00000 1.69193 114 3PX 0.20850 0.00000 0.77004 0.00000 0.32377 115 3PY 1.29810 0.00000 -0.72343 0.00000 1.77173 116 3PZ 0.00000 -0.09363 0.00000 -0.03168 0.00000 117 4XX -0.06897 0.00000 -0.12651 0.00000 -0.11166 118 4YY 0.24465 0.00000 -0.32128 0.00000 0.20549 119 4ZZ -0.14431 0.00000 0.40907 0.00000 -0.04911 120 4XY -0.35278 0.00000 -0.08302 0.00000 -0.08465 121 4XZ 0.00000 0.41603 0.00000 -0.04023 0.00000 122 4YZ 0.00000 0.03283 0.00000 -0.24266 0.00000 123 10 C 1S -0.00641 0.00000 -0.01286 0.00000 -0.01159 124 2S 0.13402 0.00000 -0.09253 0.00000 0.08183 125 2PX 0.10034 0.00000 0.27310 0.00000 -0.01056 126 2PY 0.07230 0.00000 -0.04510 0.00000 0.06698 127 2PZ 0.00000 -0.00314 0.00000 -0.00965 0.00000 128 3S -0.22223 0.00000 -0.40356 0.00000 0.31816 129 3PX 0.19133 0.00000 0.92704 0.00000 0.51125 130 3PY -0.39670 0.00000 0.22420 0.00000 -0.24459 131 3PZ 0.00000 0.05072 0.00000 -0.00942 0.00000 132 4XX 0.16103 0.00000 0.02550 0.00000 0.31185 133 4YY -0.11704 0.00000 0.04580 0.00000 -0.25591 134 4ZZ -0.05236 0.00000 -0.10201 0.00000 -0.06676 135 4XY -0.10576 0.00000 0.38380 0.00000 0.05576 136 4XZ 0.00000 0.37697 0.00000 -0.15163 0.00000 137 4YZ 0.00000 0.09049 0.00000 -0.01372 0.00000 138 11 C 1S -0.01002 0.00000 -0.02618 0.00000 -0.01341 139 2S -0.05351 0.00000 -0.00243 0.00000 -0.03693 140 2PX -0.07155 0.00000 0.06875 0.00000 -0.05422 141 2PY 0.16200 0.00000 0.13128 0.00000 0.18392 142 2PZ 0.00000 -0.00750 0.00000 -0.00042 0.00000 143 3S 0.83732 0.00000 1.23131 0.00000 1.03510 144 3PX 0.41221 0.00000 1.48911 0.00000 0.15724 145 3PY 0.27449 0.00000 -0.30930 0.00000 0.27633 146 3PZ 0.00000 -0.03443 0.00000 0.02672 0.00000 147 4XX -0.18698 0.00000 0.15000 0.00000 0.05231 148 4YY 0.21551 0.00000 0.10769 0.00000 0.04513 149 4ZZ -0.03329 0.00000 -0.18006 0.00000 -0.09478 150 4XY -0.09210 0.00000 -0.11031 0.00000 0.23024 151 4XZ 0.00000 0.12188 0.00000 0.01059 0.00000 152 4YZ 0.00000 -0.38303 0.00000 0.17027 0.00000 153 12 H 1S 0.11837 0.00000 0.07765 0.00000 -0.15470 154 2S 0.06995 0.00000 0.32497 0.00000 0.09695 155 13 H 1S 0.02659 0.00000 -0.00067 0.00000 0.09599 156 2S -0.09643 0.00000 0.14210 0.00000 -0.12647 157 14 C 1S 0.00857 0.00000 -0.00845 0.00000 -0.00466 158 2S -0.05013 0.00000 0.01395 0.00000 -0.05614 159 2PX 0.16580 0.00000 -0.08863 0.00000 -0.01671 160 2PY -0.09116 0.00000 0.00118 0.00000 -0.03518 161 2PZ 0.00000 0.13327 0.00000 0.10530 0.00000 162 3S 0.06823 0.00000 -0.19071 0.00000 0.03071 163 3PX -0.12805 0.00000 0.25103 0.00000 -0.30670 164 3PY -0.43988 0.00000 0.06496 0.00000 -0.41831 165 3PZ 0.00000 0.15589 0.00000 0.12916 0.00000 166 4XX 0.28683 0.00000 -0.04456 0.00000 0.11945 167 4YY -0.29101 0.00000 0.04381 0.00000 -0.12894 168 4ZZ 0.01705 0.00000 -0.05175 0.00000 -0.01270 169 4XY -0.31740 0.00000 -0.03066 0.00000 -0.03560 170 4XZ 0.00000 0.66885 0.00000 0.44018 0.00000 171 4YZ 0.00000 0.09508 0.00000 0.16146 0.00000 172 15 O 1S 0.01298 0.00000 -0.00580 0.00000 0.00283 173 2S -0.07990 0.00000 0.07224 0.00000 -0.12704 174 2PX 0.00440 0.00000 -0.01715 0.00000 0.01973 175 2PY -0.03302 0.00000 0.00340 0.00000 0.00780 176 2PZ 0.00000 -0.00537 0.00000 -0.00423 0.00000 177 3S 0.13275 0.00000 -0.14688 0.00000 0.37971 178 3PX -0.09524 0.00000 0.01126 0.00000 -0.13029 179 3PY 0.30124 0.00000 -0.04075 0.00000 0.02729 180 3PZ 0.00000 -0.28834 0.00000 -0.21461 0.00000 181 4XX 0.27862 0.00000 0.02264 0.00000 0.09851 182 4YY -0.24015 0.00000 -0.02915 0.00000 -0.07892 183 4ZZ 0.06707 0.00000 -0.02850 0.00000 0.00561 184 4XY -0.42687 0.00000 0.09640 0.00000 -0.05169 185 4XZ 0.00000 0.55827 0.00000 0.41756 0.00000 186 4YZ 0.00000 0.30844 0.00000 0.19289 0.00000 187 16 H 1S 0.09657 0.00000 0.01430 0.00000 0.00943 188 2S -0.24074 0.00000 -0.03055 0.00000 -0.18055 189 17 H 1S 0.20633 0.00000 -0.03852 0.00000 -0.13112 190 2S -0.17324 0.00000 0.01073 0.00000 -0.23523 191 18 H 1S 0.17739 0.00000 0.00448 0.00000 -0.03309 192 2S -0.19392 0.00000 -0.22264 0.00000 0.04524 193 19 H 1S -0.23750 0.00000 -0.18567 0.00000 -0.08388 194 2S 0.16394 0.00000 0.53292 0.00000 0.17755 195 20 H 1S -0.00792 0.00000 0.21433 0.00000 0.24878 196 2S -0.01671 0.00000 -0.39729 0.00000 -0.53487 171 172 173 174 175 V V V V V Eigenvalues -- 2.66396 2.67813 2.74133 2.74936 2.78557 1 1 C 1S 0.05481 0.00000 -0.02527 -0.05043 0.01966 2 2S 0.18892 0.00000 0.06197 -0.46730 0.06608 3 2PX -0.06011 0.00000 -0.29998 -0.11186 0.16278 4 2PY 0.07779 0.00000 -0.15662 -0.05027 -0.03060 5 2PZ 0.00000 0.01292 0.00000 0.00000 0.00000 6 3S -2.21081 0.00000 1.68976 5.65089 -0.28233 7 3PX 0.59614 0.00000 -0.43927 -0.17689 0.82462 8 3PY 1.43297 0.00000 -0.50968 -3.00130 0.43107 9 3PZ 0.00000 0.03129 0.00000 0.00000 0.00000 10 4XX -0.47381 0.00000 0.27521 -0.04348 -0.23827 11 4YY 0.14235 0.00000 -0.09981 0.33515 0.19319 12 4ZZ 0.35220 0.00000 -0.11787 -0.21662 0.10511 13 4XY -0.15275 0.00000 0.21456 0.28336 -0.43731 14 4XZ 0.00000 0.28362 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.04797 0.00000 0.00000 0.00000 16 2 C 1S -0.03503 0.00000 0.03911 0.07508 -0.00003 17 2S -0.11749 0.00000 0.15672 0.47664 0.16427 18 2PX 0.21962 0.00000 -0.09076 -0.08735 0.23777 19 2PY 0.21244 0.00000 -0.13488 0.10919 0.14932 20 2PZ 0.00000 -0.01121 0.00000 0.00000 0.00000 21 3S 1.45829 0.00000 -1.46756 -6.30221 0.68397 22 3PX 1.04673 0.00000 -1.43002 -2.71981 0.04917 23 3PY 0.05136 0.00000 -0.15602 1.89154 0.39094 24 3PZ 0.00000 -0.03205 0.00000 0.00000 0.00000 25 4XX 0.17398 0.00000 -0.31638 -0.36504 0.15546 26 4YY 0.06600 0.00000 0.15913 -0.11254 -0.13886 27 4ZZ -0.21951 0.00000 0.21305 0.38073 0.02965 28 4XY 0.02577 0.00000 -0.53229 0.15406 0.27681 29 4XZ 0.00000 0.11317 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.26069 0.00000 0.00000 0.00000 31 3 C 1S -0.01237 0.00000 -0.03304 -0.07223 -0.05158 32 2S 0.09267 0.00000 -0.26058 -0.55231 -0.01995 33 2PX 0.17355 0.00000 -0.01690 0.06835 0.21804 34 2PY -0.20389 0.00000 -0.07049 -0.01015 -0.06191 35 2PZ 0.00000 0.01212 0.00000 0.00000 0.00000 36 3S -0.63030 0.00000 2.40364 6.34957 1.24576 37 3PX -0.09544 0.00000 1.61368 3.22146 0.34519 38 3PY 0.59437 0.00000 -0.56295 2.32064 -0.74973 39 3PZ 0.00000 0.03945 0.00000 0.00000 0.00000 40 4XX -0.01665 0.00000 0.26699 0.20036 0.22332 41 4YY 0.10418 0.00000 -0.14363 0.22307 0.09342 42 4ZZ -0.08676 0.00000 -0.17856 -0.37520 -0.32186 43 4XY -0.42770 0.00000 -0.40862 0.18739 -0.22006 44 4XZ 0.00000 -0.06158 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.27572 0.00000 0.00000 0.00000 46 4 C 1S 0.06160 0.00000 0.02624 0.10803 0.06889 47 2S 0.07917 0.00000 -0.11286 0.50441 0.22667 48 2PX 0.11586 0.00000 0.11913 -0.08663 0.15536 49 2PY 0.00342 0.00000 -0.01622 0.02329 -0.06174 50 2PZ 0.00000 0.01057 0.00000 0.00000 0.00000 51 3S -2.49515 0.00000 -1.05264 -5.77152 -3.63886 52 3PX -1.97975 0.00000 1.94524 -0.82200 0.55040 53 3PY -0.36568 0.00000 -1.14563 -5.60998 2.06746 54 3PZ 0.00000 -0.04300 0.00000 0.00000 0.00000 55 4XX -0.53880 0.00000 0.10458 -0.24113 -0.15238 56 4YY 0.15453 0.00000 -0.29198 -0.25831 -0.14873 57 4ZZ 0.35553 0.00000 0.13951 0.57834 0.36753 58 4XY 0.12185 0.00000 0.00341 -0.24919 0.55182 59 4XZ 0.00000 -0.35216 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.23141 0.00000 0.00000 0.00000 61 5 C 1S -0.02629 0.00000 0.07028 -0.06879 0.05494 62 2S -0.21401 0.00000 0.18833 -0.32384 0.01972 63 2PX -0.07024 0.00000 -0.01915 -0.16467 -0.05171 64 2PY -0.11522 0.00000 -0.20660 -0.01335 -0.10067 65 2PZ 0.00000 -0.01259 0.00000 0.00000 0.00000 66 3S 1.19842 0.00000 -3.41489 3.97151 -2.01617 67 3PX -1.20105 0.00000 -0.94052 -5.89011 0.21867 68 3PY -2.95561 0.00000 1.12360 2.82234 -0.88306 69 3PZ 0.00000 0.04181 0.00000 0.00000 0.00000 70 4XX 0.06357 0.00000 0.35374 0.23780 -0.20657 71 4YY 0.08308 0.00000 -0.71878 0.09290 -0.12437 72 4ZZ -0.16917 0.00000 0.39092 -0.34857 0.30413 73 4XY 0.17502 0.00000 0.00030 0.22590 0.16768 74 4XZ 0.00000 -0.39280 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.17979 0.00000 0.00000 0.00000 76 6 C 1S -0.04651 0.00000 -0.04230 0.04766 -0.02178 77 2S -0.21661 0.00000 0.05055 0.50875 -0.16625 78 2PX -0.10602 0.00000 0.01005 -0.08211 0.10257 79 2PY 0.12378 0.00000 -0.32498 0.14930 -0.09224 80 2PZ 0.00000 -0.01218 0.00000 0.00000 0.00000 81 3S 3.06333 0.00000 0.27402 -5.44338 1.06260 82 3PX -0.51871 0.00000 0.42638 3.45538 0.03626 83 3PY -1.41416 0.00000 -0.43727 1.50964 -1.26337 84 3PZ 0.00000 -0.03570 0.00000 0.00000 0.00000 85 4XX -0.06763 0.00000 -0.19984 -0.09867 -0.35641 86 4YY 0.29037 0.00000 0.46584 -0.15897 0.43106 87 4ZZ -0.27155 0.00000 -0.27532 0.19971 -0.13088 88 4XY -0.23925 0.00000 -0.02749 -0.27708 0.11130 89 4XZ 0.00000 0.20029 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.21309 0.00000 0.00000 0.00000 91 7 H 1S 0.06092 0.00000 -0.02800 -0.02813 0.03534 92 2S 0.13960 0.00000 -0.05817 -0.96288 0.10279 93 8 C 1S 0.00960 0.00000 -0.05876 -0.06091 -0.03352 94 2S 0.14458 0.00000 -0.33240 -0.28178 -0.12040 95 2PX -0.00895 0.00000 0.01491 0.01301 -0.08487 96 2PY 0.02819 0.00000 -0.19771 -0.12357 0.10920 97 2PZ 0.00000 -0.02971 0.00000 0.00000 0.00000 98 3S -1.09979 0.00000 4.52400 5.53455 1.15188 99 3PX 0.98884 0.00000 -1.61433 -2.49599 0.14591 100 3PY 0.82726 0.00000 -0.99723 0.17622 -0.44254 101 3PZ 0.00000 -0.07444 0.00000 0.00000 0.00000 102 4XX -0.16947 0.00000 0.15917 0.03696 0.08745 103 4YY 0.06635 0.00000 0.21211 0.22962 0.12185 104 4ZZ 0.04613 0.00000 -0.32823 -0.31573 -0.21539 105 4XY -0.08696 0.00000 0.04276 -0.13830 -0.19678 106 4XZ 0.00000 -0.07861 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.43196 0.00000 0.00000 0.00000 108 9 C 1S 0.01536 0.00000 0.03380 0.10115 -0.00934 109 2S 0.19096 0.00000 0.29674 0.27105 -0.17118 110 2PX -0.14954 0.00000 0.08373 0.00346 -0.06108 111 2PY -0.06821 0.00000 -0.16539 0.07301 0.00172 112 2PZ 0.00000 -0.00800 0.00000 0.00000 0.00000 113 3S 0.05860 0.00000 -2.32646 -4.44654 1.67883 114 3PX -0.49933 0.00000 0.99648 2.21735 -1.72937 115 3PY 0.52201 0.00000 -2.15599 -0.61751 -1.26116 116 3PZ 0.00000 0.09510 0.00000 0.00000 0.00000 117 4XX -0.18547 0.00000 0.19461 -0.36848 0.05138 118 4YY 0.14173 0.00000 -0.36157 -0.18924 -0.02283 119 4ZZ 0.11882 0.00000 0.19017 0.57769 -0.03112 120 4XY 0.16651 0.00000 -0.20649 -0.13233 0.11394 121 4XZ 0.00000 0.06988 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.48969 0.00000 0.00000 0.00000 123 10 C 1S -0.02518 0.00000 -0.00029 -0.06049 0.09362 124 2S -0.03995 0.00000 -0.00600 -0.28284 0.43737 125 2PX -0.22084 0.00000 0.09387 0.22349 0.19159 126 2PY 0.12133 0.00000 0.04709 0.06730 -0.11672 127 2PZ 0.00000 -0.01230 0.00000 0.00000 0.00000 128 3S 0.97436 0.00000 0.95086 3.44014 -5.22777 129 3PX -0.76207 0.00000 -0.44892 0.81383 0.00279 130 3PY 0.25594 0.00000 0.75780 1.99955 -2.61649 131 3PZ 0.00000 -0.05769 0.00000 0.00000 0.00000 132 4XX -0.06948 0.00000 0.07126 0.33881 -0.33854 133 4YY 0.37823 0.00000 -0.07284 0.01140 -0.18874 134 4ZZ -0.21153 0.00000 0.03436 -0.33497 0.51953 135 4XY -0.48939 0.00000 -0.06217 0.23736 0.41464 136 4XZ 0.00000 0.38374 0.00000 0.00000 0.00000 137 4YZ 0.00000 -0.08802 0.00000 0.00000 0.00000 138 11 C 1S 0.03173 0.00000 -0.00643 0.00568 -0.09302 139 2S -0.04278 0.00000 0.07130 0.12518 -0.44406 140 2PX -0.20164 0.00000 -0.05956 -0.06581 0.25175 141 2PY 0.07494 0.00000 0.12589 0.14638 -0.11955 142 2PZ 0.00000 0.02178 0.00000 0.00000 0.00000 143 3S -0.97482 0.00000 -1.13494 -3.40682 5.71111 144 3PX -0.30893 0.00000 -0.76826 -0.65414 2.11864 145 3PY 0.60945 0.00000 -0.06635 -1.30686 1.46385 146 3PZ 0.00000 0.05001 0.00000 0.00000 0.00000 147 4XX -0.55539 0.00000 -0.10034 -0.04204 0.50492 148 4YY 0.30667 0.00000 0.14962 0.06073 0.11820 149 4ZZ 0.21462 0.00000 -0.07400 -0.02440 -0.53905 150 4XY 0.26322 0.00000 -0.11427 -0.00190 -0.10342 151 4XZ 0.00000 0.24928 0.00000 0.00000 0.00000 152 4YZ 0.00000 -0.28016 0.00000 0.00000 0.00000 153 12 H 1S 0.13017 0.00000 0.03821 -0.00176 -0.14698 154 2S 0.01571 0.00000 -0.22447 -0.17648 0.53301 155 13 H 1S -0.19643 0.00000 0.09089 0.04994 0.03419 156 2S 0.08206 0.00000 0.14358 0.45348 -0.55177 157 14 C 1S -0.01854 0.00000 0.01398 -0.03725 0.01242 158 2S -0.06901 0.00000 -0.00343 -0.12641 0.25215 159 2PX -0.09637 0.00000 0.10778 -0.12286 0.09992 160 2PY 0.06968 0.00000 -0.00565 -0.02505 0.04015 161 2PZ 0.00000 -0.09963 0.00000 0.00000 0.00000 162 3S 0.72558 0.00000 -0.78877 0.07662 0.23373 163 3PX -0.48385 0.00000 0.55079 -0.06001 0.66474 164 3PY 0.28884 0.00000 0.27341 -0.00833 0.56647 165 3PZ 0.00000 -0.13942 0.00000 0.00000 0.00000 166 4XX -0.16053 0.00000 -0.25734 0.16815 0.06737 167 4YY 0.28487 0.00000 0.25095 -0.08136 -0.06393 168 4ZZ -0.12756 0.00000 0.04812 -0.20051 -0.00083 169 4XY -0.03359 0.00000 0.38368 -0.31242 -0.16428 170 4XZ 0.00000 -0.48632 0.00000 0.00000 0.00000 171 4YZ 0.00000 -0.16258 0.00000 0.00000 0.00000 172 15 O 1S 0.00195 0.00000 -0.00359 0.00478 0.00043 173 2S 0.05934 0.00000 0.04656 -0.01531 0.22126 174 2PX -0.06909 0.00000 0.05160 -0.02090 -0.00874 175 2PY -0.01036 0.00000 -0.01003 -0.00290 -0.02162 176 2PZ 0.00000 0.00925 0.00000 0.00000 0.00000 177 3S -0.03418 0.00000 -0.26508 -0.01244 -0.80200 178 3PX 0.12716 0.00000 0.09402 -0.05978 0.22264 179 3PY -0.15585 0.00000 -0.09245 0.04210 0.21583 180 3PZ 0.00000 0.22283 0.00000 0.00000 0.00000 181 4XX -0.13011 0.00000 -0.24992 0.20948 -0.01217 182 4YY 0.13452 0.00000 0.21310 -0.13650 -0.05124 183 4ZZ 0.05206 0.00000 -0.03449 -0.00598 0.02312 184 4XY 0.19097 0.00000 0.19431 -0.06003 -0.21884 185 4XZ 0.00000 -0.42375 0.00000 0.00000 0.00000 186 4YZ 0.00000 -0.20320 0.00000 0.00000 0.00000 187 16 H 1S -0.15925 0.00000 -0.06467 0.02705 0.12647 188 2S 0.14776 0.00000 0.24210 -0.10738 0.14509 189 17 H 1S -0.02535 0.00000 -0.09400 0.00252 0.00619 190 2S -0.38532 0.00000 0.34830 0.35807 -0.13800 191 18 H 1S 0.23425 0.00000 0.06970 -0.01954 -0.12014 192 2S 0.02351 0.00000 0.18699 0.94633 -0.07940 193 19 H 1S -0.03962 0.00000 -0.17330 0.13551 0.02615 194 2S 0.22874 0.00000 -0.21250 -0.77412 -0.10639 195 20 H 1S -0.12469 0.00000 0.03227 -0.09959 -0.12371 196 2S -0.30017 0.00000 0.07377 0.66503 -0.08338 176 177 178 179 180 V V V V V Eigenvalues -- 2.82211 2.85012 2.87651 2.93229 2.96853 1 1 C 1S -0.04769 -0.00828 -0.03342 -0.02357 0.00337 2 2S -0.25549 -0.05042 -0.04331 -0.19890 0.02205 3 2PX 0.03267 0.11973 0.31063 0.26974 0.06939 4 2PY -0.02346 -0.00112 -0.13437 -0.01255 -0.01200 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.27211 0.73197 1.95940 1.96837 0.12430 7 3PX 0.47112 0.16399 0.57488 1.35073 0.38521 8 3PY -1.53993 -0.56363 -1.10310 -1.24158 -0.01285 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.20792 0.25176 0.25984 -0.00626 0.05848 11 4YY 0.03375 -0.22107 -0.01495 0.12538 -0.06688 12 4ZZ -0.26225 -0.03814 -0.18596 -0.11422 0.02075 13 4XY -0.41184 -0.08569 -0.35961 -0.54388 -0.13271 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.04055 0.02962 0.00764 0.02299 0.00786 17 2S 0.16284 0.10254 0.22928 0.12052 0.02454 18 2PX 0.06087 -0.02417 0.00637 0.12477 0.04220 19 2PY 0.21292 0.02718 -0.13897 0.33084 0.07143 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -2.38999 -0.88217 -1.38009 -2.16366 -0.00018 22 3PX -1.07115 -0.26462 -0.58795 -0.19251 0.10967 23 3PY 1.20124 0.67381 0.69298 1.88013 0.36201 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.28382 0.18279 -0.00647 0.40051 0.13994 26 4YY -0.50398 -0.34773 0.03031 -0.55059 -0.19318 27 4ZZ 0.21920 0.17084 0.01010 0.11140 0.04982 28 4XY -0.17632 0.11738 0.14988 0.25602 0.03016 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.04807 0.00548 -0.00711 -0.03153 0.00417 32 2S -0.03133 0.02969 -0.13135 -0.13879 0.07299 33 2PX 0.03815 -0.07163 0.10573 -0.06082 -0.02725 34 2PY 0.25185 0.23698 -0.10397 0.30276 0.11403 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 3.90344 0.92472 1.59364 1.84824 0.41995 37 3PX 1.36428 -0.31697 0.89303 0.31410 -0.28557 38 3PY 0.36432 0.01823 0.59811 1.95411 -0.01425 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.13770 -0.11314 0.45148 -0.28338 -0.16720 41 4YY 0.38465 0.16788 -0.30511 0.50491 0.16035 42 4ZZ -0.23990 0.01382 -0.02152 -0.16089 0.01862 43 4XY -0.15534 0.33548 0.09835 0.26468 0.07933 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.06786 -0.01495 0.02925 0.05413 -0.02207 47 2S -0.21239 -0.15503 -0.06333 0.37098 -0.13797 48 2PX 0.19525 -0.03765 -0.09147 -0.14600 -0.03638 49 2PY 0.00626 0.36601 -0.04229 0.07093 0.12315 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 4.10856 1.23338 -1.14611 -3.99521 1.38684 52 3PX 4.12991 2.01414 0.06115 -2.53477 1.38780 53 3PY -1.79682 1.45734 -1.32082 -0.30498 0.56010 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.20110 0.58192 0.14213 -0.09597 0.15679 56 4YY 0.13667 -0.52093 -0.28551 -0.10755 -0.06909 57 4ZZ -0.31125 -0.06075 0.13958 0.22736 -0.09578 58 4XY 0.29615 0.03696 0.37532 -0.38517 -0.04164 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.03194 0.06913 -0.02631 -0.08512 0.06039 62 2S 0.20875 0.22038 -0.34942 -0.35600 0.27556 63 2PX 0.24328 -0.07242 0.13531 -0.03990 -0.04151 64 2PY -0.11816 0.23325 -0.00561 -0.14975 -0.02075 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -2.42442 -3.60352 2.04629 5.05174 -3.56627 67 3PX 2.05107 0.32064 -0.60255 -1.17631 -0.04970 68 3PY 3.32862 3.03323 -0.02419 -2.13670 1.86465 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.08857 -0.51927 0.31986 0.32265 -0.19500 71 4YY -0.04175 0.18921 -0.23853 0.00823 -0.06602 72 4ZZ 0.12406 0.33870 -0.13119 -0.38224 0.27726 73 4XY -0.75385 0.13898 0.20927 -0.09692 0.12260 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.02345 0.02659 0.04230 0.03285 -0.00542 77 2S 0.04396 -0.02905 0.09109 0.15057 -0.06780 78 2PX 0.22319 0.07446 0.21099 0.18724 0.03329 79 2PY -0.14109 0.03948 -0.21768 -0.11000 -0.03816 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -3.27002 -1.93483 -2.17977 -1.89595 -0.54034 82 3PX 0.52873 0.49466 1.06305 1.60167 0.33978 83 3PY 0.59107 0.65362 0.01492 -0.53917 -0.17138 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.32766 0.15759 -0.32465 -0.38711 -0.04924 86 4YY 0.11102 -0.26254 0.14995 0.11364 0.07078 87 4ZZ 0.12822 0.11526 0.22650 0.17698 -0.03832 88 4XY -0.04094 0.21249 0.53098 0.10083 0.09852 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.16223 -0.12842 -0.05545 0.04676 -0.05393 92 2S -0.07500 -0.09904 -0.15210 -0.27840 -0.04464 93 8 C 1S 0.00356 -0.07489 0.05042 0.04122 -0.07397 94 2S -0.30797 -0.34303 0.11358 0.36605 -0.27411 95 2PX 0.17556 -0.14823 -0.00313 0.10456 -0.06808 96 2PY -0.04632 0.12464 0.15434 -0.23781 -0.07887 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 1.98416 4.65979 -1.88383 -2.65554 4.67385 99 3PX -1.12959 -1.88016 0.34357 1.70035 -1.67388 100 3PY -2.08343 -1.44020 0.72948 0.46673 -1.60600 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.22775 0.21009 0.35361 -0.36995 0.03654 103 4YY 0.17209 0.13440 -0.54115 0.18528 0.30674 104 4ZZ 0.05708 -0.37110 0.26356 0.19118 -0.33517 105 4XY 0.37460 -0.42720 0.15838 0.00876 -0.13439 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.07320 0.03644 -0.00271 -0.05306 0.00656 109 2S 0.24202 0.28727 0.10848 -0.18953 0.08376 110 2PX 0.08378 -0.09728 0.04886 0.10001 -0.13179 111 2PY 0.01529 -0.10217 0.27982 -0.19934 -0.13306 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -5.13781 -2.70728 0.05914 2.94705 -1.26157 114 3PX 1.78194 -0.27307 0.43415 -0.75060 0.25951 115 3PY -0.64990 -1.89760 1.38003 0.23861 -2.83253 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.49915 -0.16184 -0.22469 0.52960 0.29027 118 4YY 0.13342 0.02367 0.31917 -0.34914 -0.38540 119 4ZZ 0.33016 0.16690 -0.02973 -0.22946 0.03934 120 4XY 0.05355 -0.03596 -0.00313 -0.40537 0.15323 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.06015 -0.00680 -0.04157 0.01037 0.01777 124 2S -0.41025 0.01640 0.02217 0.17312 0.01011 125 2PX 0.06638 0.00617 -0.25082 -0.01147 -0.08715 126 2PY 0.07833 0.11895 0.17670 -0.02525 -0.00889 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 5.16877 0.91913 2.19265 -1.88021 0.25256 129 3PX 0.23512 -1.10868 -0.05371 -0.42998 -1.68713 130 3PY 2.71616 0.35532 0.76820 -1.03669 0.64176 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.15411 -0.16919 0.44434 0.14807 -0.12901 133 4YY 0.20906 0.29278 -0.15076 -0.27077 0.07600 134 4ZZ -0.28190 -0.03525 -0.23085 0.03818 0.11028 135 4XY 0.30702 -0.22243 -0.21073 -0.25486 -0.30248 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.05629 -0.02755 0.03789 -0.03042 -0.00183 139 2S 0.48928 0.04517 0.08215 -0.23863 -0.00566 140 2PX 0.06064 -0.05943 -0.17511 -0.08277 -0.07863 141 2PY -0.09295 0.21409 0.24611 0.11661 0.02350 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -4.79268 0.09164 -1.96124 1.61711 -1.08889 144 3PX -3.11005 -1.03610 -0.97724 1.09416 -0.93050 145 3PY -1.30948 1.38630 -0.11352 0.76185 0.81240 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.05430 -0.53115 -0.23731 -0.01013 -0.19137 148 4YY -0.23723 0.62856 0.10230 0.08114 0.16204 149 4ZZ 0.25543 -0.15109 0.19999 -0.12415 -0.02615 150 4XY -0.05662 -0.01894 0.65387 0.01778 0.01067 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.10892 0.08665 -0.15892 0.02401 0.03718 154 2S -0.81423 -0.11039 -0.11718 0.36230 -0.08542 155 13 H 1S -0.03031 -0.14066 0.08011 0.09525 0.06291 156 2S 0.58782 0.11718 0.07963 -0.27942 0.16576 157 14 C 1S -0.01929 0.00287 -0.01539 0.04197 -0.04113 158 2S -0.07891 0.28643 -0.21754 0.01725 -1.10408 159 2PX -0.17489 0.33503 -0.17840 0.24366 -0.99156 160 2PY 0.06022 0.18277 -0.03848 -0.04482 -0.47382 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.07180 0.91682 0.15636 -0.60616 -2.06828 163 3PX -0.36254 0.35752 -0.62109 0.22578 -0.23880 164 3PY -0.05295 0.92037 -0.30582 -0.24128 -0.28871 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.07843 -0.01104 -0.04623 -0.16946 -0.37106 167 4YY 0.14816 0.25614 0.03587 0.09366 -0.02415 168 4ZZ -0.07691 -0.18267 -0.00499 0.18435 0.28967 169 4XY -0.25199 0.05391 -0.07673 0.54250 -0.47881 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.00872 0.01415 0.00312 -0.00352 -0.02001 173 2S 0.10599 0.37763 -0.15493 -0.07521 -0.72596 174 2PX -0.11310 0.02226 -0.04807 0.09547 -0.18246 175 2PY 0.00477 -0.00378 -0.00479 0.01364 -0.09220 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.12604 -1.39642 0.61101 0.12613 2.47577 178 3PX 0.03511 0.67889 -0.21196 0.00197 -1.55240 179 3PY -0.16365 0.14387 -0.14443 -0.04264 -0.49495 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.01786 -0.43156 0.14289 -0.24142 1.17301 182 4YY -0.04278 0.22073 -0.00844 0.15334 -0.32761 183 4ZZ 0.02422 0.19328 -0.02192 -0.00668 -0.54159 184 4XY 0.14214 -0.17593 0.13983 0.09078 0.62992 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.07762 -0.07542 -0.07443 -0.05922 0.10425 188 2S -0.04772 0.34236 -0.09248 0.04094 0.06206 189 17 H 1S 0.05491 0.10774 -0.10321 0.07203 0.04788 190 2S 0.56296 0.41765 -0.01877 -0.45680 0.47939 191 18 H 1S 0.06413 -0.14044 -0.08587 0.01255 -0.01304 192 2S 0.21035 -0.15782 0.31746 0.28671 -0.15031 193 19 H 1S -0.16588 0.00776 0.02589 -0.00431 -0.02310 194 2S -0.28166 -0.17006 -0.18253 -0.25175 -0.03609 195 20 H 1S 0.05199 0.14465 0.05114 -0.00489 0.03234 196 2S 0.35557 0.05184 0.24834 0.28685 -0.03461 181 182 183 184 185 V V V V V Eigenvalues -- 3.06028 3.12502 3.34784 3.46550 3.91053 1 1 C 1S -0.03478 0.04872 0.04985 -0.04620 -0.00190 2 2S -0.21555 0.19551 -0.01856 -0.05204 0.03789 3 2PX -0.17145 0.09477 -0.10603 -0.03216 -0.00469 4 2PY -0.00585 0.05663 0.10445 -0.04552 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.06336 -3.06927 -2.65802 2.59733 -0.05578 7 3PX -0.95340 0.35300 -0.32814 -0.25850 -0.04805 8 3PY -1.38113 1.78962 1.42978 -1.44131 0.01521 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.11780 -0.31391 -0.48267 0.43506 -0.01220 11 4YY 0.01226 0.12629 0.33972 -0.32319 -0.02128 12 4ZZ -0.14343 0.20128 0.21623 -0.18737 -0.00732 13 4XY 0.28466 -0.10552 0.14334 0.07160 0.00671 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03526 -0.04814 -0.05076 0.04705 0.00181 17 2S 0.18679 -0.20773 0.01465 0.04583 0.00836 18 2PX -0.11466 0.08634 0.02795 -0.05508 0.00376 19 2PY -0.12273 0.05464 -0.13865 0.00124 0.01500 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -2.11719 2.97526 2.61915 -2.59532 -0.27163 22 3PX -1.59560 1.74335 1.02421 -1.34784 -0.03256 23 3PY -0.03095 -0.63887 -1.03982 0.56402 0.10464 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.24764 0.09546 -0.20893 0.04642 0.00475 26 4YY 0.10594 0.08837 0.35052 -0.15576 -0.00859 27 4ZZ 0.14705 -0.19950 -0.22104 0.19109 0.00483 28 4XY -0.15695 0.29102 0.37207 -0.42914 -0.00147 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.04290 0.04959 0.04557 -0.05230 0.00275 32 2S -0.25990 0.19227 0.11622 0.07782 -0.03535 33 2PX 0.06358 -0.09952 0.08346 0.14812 0.01116 34 2PY -0.07526 0.02960 -0.19531 -0.05025 -0.01675 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.66621 -3.10968 -2.25429 3.12602 0.30795 37 3PX 1.22927 -1.68141 -1.01685 1.58995 0.18442 38 3PY -0.40197 -0.25986 -1.10678 0.41919 0.26231 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.29680 -0.19163 0.32127 -0.07860 0.01864 41 4YY -0.11021 -0.03774 -0.43117 0.17270 0.01866 42 4ZZ -0.19363 0.21123 0.19632 -0.20984 0.01717 43 4XY -0.18297 0.28835 0.22650 -0.46793 0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.08703 -0.05822 -0.06633 -0.00093 -0.00188 47 2S 0.37383 -0.18697 -0.14905 0.00889 0.02209 48 2PX 0.18072 -0.17345 0.13860 0.08023 -0.01718 49 2PY 0.09638 -0.09223 0.08037 -0.13539 0.00752 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -5.80654 3.62715 3.87511 -0.04567 -0.27009 52 3PX -0.45437 -0.82802 1.55329 1.53868 -0.13237 53 3PY 1.44434 0.40684 1.27306 -2.77777 -0.64360 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.11208 -0.00739 0.45820 -0.53493 -0.03294 56 4YY -0.44292 0.22901 -0.20856 0.53550 0.01277 57 4ZZ 0.36493 -0.24554 -0.26436 -0.00583 -0.01021 58 4XY 0.29450 -0.37945 0.53179 0.42549 -0.00726 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.09673 0.05080 0.06205 -0.00035 -0.01554 62 2S -0.40916 0.12876 0.14073 -0.01474 0.05106 63 2PX 0.10757 -0.23474 0.14702 -0.08111 0.00992 64 2PY 0.16181 -0.03005 0.06986 0.14695 0.02553 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 6.23241 -3.29050 -3.73875 -0.01048 0.18341 67 3PX 1.01075 -0.04626 2.00408 -1.50626 -0.62867 68 3PY -1.01754 -0.86398 0.51106 2.79136 -0.20376 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.08763 0.05638 -0.40287 -0.56862 -0.04644 71 4YY 0.42853 -0.27397 0.16523 0.56344 -0.04331 72 4ZZ -0.41103 0.21278 0.24606 0.00158 -0.05455 73 4XY -0.40683 0.30368 -0.59573 0.38876 0.03485 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.05055 -0.04272 -0.04565 0.05279 -0.01039 77 2S 0.26223 -0.20267 -0.12095 -0.08072 0.07024 78 2PX -0.04448 -0.03154 -0.11481 0.03844 0.01325 79 2PY 0.15990 -0.05995 0.17619 0.15439 -0.01298 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -1.91103 2.97390 2.30715 -3.10632 0.17466 82 3PX 0.34767 -1.20055 -1.54591 1.22647 -0.01266 83 3PY 1.48957 -1.08094 -0.24465 1.09030 0.03119 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.21017 -0.09372 0.02621 0.28054 -0.02983 86 4YY -0.42585 0.30687 0.08635 -0.37165 -0.04561 87 4ZZ 0.22909 -0.17772 -0.19591 0.21161 -0.03778 88 4XY -0.18299 -0.03991 -0.49582 0.31101 -0.01018 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03444 0.07367 0.16935 -0.19017 0.01030 92 2S -0.20729 0.27867 0.28017 -0.26450 -0.03557 93 8 C 1S 0.08051 -0.02078 -0.03493 -0.05372 0.01722 94 2S 0.36380 -0.16426 -0.06734 0.10673 -0.06150 95 2PX 0.13033 -0.04940 0.10678 -0.14549 -0.02866 96 2PY 0.14385 0.26390 -0.20543 0.05446 0.06603 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -5.65286 0.49829 1.17611 3.07272 -0.84455 99 3PX 2.78816 -0.90490 -0.58946 -1.56706 -0.08235 100 3PY 0.88719 0.78085 -0.90097 -0.40707 1.00819 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.21488 0.33800 -0.34785 -0.10788 0.10721 103 4YY -0.26797 -0.35554 0.40946 0.17787 -0.07239 104 4ZZ 0.36610 -0.07485 -0.15530 -0.21732 0.06611 105 4XY 0.01896 -0.40427 -0.17339 -0.50419 -0.03123 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.10283 0.00947 0.02863 0.03378 0.09502 109 2S -0.33408 0.15736 -0.02719 0.07344 -0.79770 110 2PX 0.07412 0.22455 0.04874 0.09083 -0.08854 111 2PY 0.00692 0.20928 -0.16319 -0.01731 0.00746 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 5.58518 -1.11010 -1.68868 -2.32344 0.93382 114 3PX -2.67236 1.39716 0.92061 1.38714 1.07296 115 3PY 1.54504 0.71252 -0.78021 -0.63640 1.20212 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.10746 -0.56923 0.24588 0.03226 0.40083 118 4YY 0.47034 0.53257 -0.36304 -0.17056 0.44667 119 4ZZ -0.45658 0.01683 0.13404 0.14019 0.41116 120 4XY -0.18784 -0.58506 -0.37615 -0.52518 0.05542 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.07618 -0.02818 -0.04503 -0.04849 -0.01345 124 2S 0.46867 -0.06742 0.05648 -0.00903 0.01870 125 2PX 0.12300 0.35845 -0.10619 0.04127 -0.01032 126 2PY -0.02560 0.07114 0.09372 0.05797 -0.01795 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -5.29849 1.45930 2.13868 2.50313 1.31803 129 3PX -0.23596 1.13023 -0.31624 0.23563 -0.13637 130 3PY -3.17179 0.86830 1.11034 1.38476 0.45214 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.35670 0.15272 0.43221 0.45986 -0.03623 133 4YY 0.05843 -0.00867 -0.32821 -0.35837 -0.04695 134 4ZZ 0.32905 -0.10999 -0.19947 -0.19948 -0.04083 135 4XY 0.15977 0.52578 -0.16070 0.08597 -0.10357 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.08638 0.02275 0.03768 0.05257 -0.00216 139 2S -0.32768 0.23120 0.10189 -0.09517 0.13837 140 2PX 0.15241 0.12302 -0.11503 -0.03604 -0.02916 141 2PY 0.06396 -0.12441 0.19842 -0.14410 0.00443 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 5.55301 -0.92916 -1.55328 -3.04584 -1.02684 144 3PX 2.25692 -0.05263 -1.20207 -1.19652 -0.36681 145 3PY 1.80857 -1.16094 -0.02348 -1.05812 -0.08700 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00797 0.22892 -0.04311 0.29302 -0.08305 148 4YY 0.41585 -0.30627 -0.05113 -0.36904 -0.05819 149 4ZZ -0.37919 0.09133 0.16893 0.21284 -0.01714 150 4XY -0.15617 -0.22629 0.46060 0.33617 0.04264 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.07809 0.01370 -0.14201 -0.19793 0.01028 154 2S 0.55480 -0.11680 -0.19358 -0.24844 -0.05791 155 13 H 1S -0.11912 0.04618 0.16069 0.18098 0.03821 156 2S -0.70224 0.18606 0.16049 0.20814 -0.00644 157 14 C 1S 0.03342 0.02903 0.01634 0.02646 0.17510 158 2S -0.42931 -0.48682 -0.13996 -0.25398 -1.41940 159 2PX -0.35377 -0.21651 0.10298 0.07402 0.08175 160 2PY -0.14245 -0.10792 -0.05135 -0.06462 0.03969 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.25435 -0.59439 -0.45683 -0.44350 -2.93424 163 3PX -0.37952 -0.17167 0.09180 0.15862 -1.50404 164 3PY -0.02768 -0.03609 -0.13509 -0.01635 -1.43401 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.54993 -0.52890 -0.02019 -0.07457 0.90541 167 4YY 0.42036 0.58073 0.05563 0.19162 0.69953 168 4ZZ 0.33664 0.23232 0.06921 0.11447 0.82278 169 4XY 0.02163 0.02359 0.17947 0.14137 0.06544 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.01260 0.00504 0.00402 0.01789 -0.49260 173 2S -0.15499 -0.02769 -0.05310 -0.02573 -0.46059 174 2PX -0.15663 -0.15047 0.03676 0.00662 0.30931 175 2PY -0.08138 -0.10122 0.00845 -0.02037 0.10871 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.93549 0.40001 0.06686 -0.12428 6.23334 178 3PX -0.46189 -0.18608 -0.02733 0.01219 -1.28146 179 3PY -0.32640 -0.25944 -0.03258 -0.02671 -0.35852 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.21944 0.08373 -0.03030 0.01433 -1.47884 182 4YY 0.07239 0.19544 0.04774 0.12214 -1.71462 183 4ZZ -0.16779 -0.05089 0.00730 0.04146 -1.66966 184 4XY 0.46130 0.42760 0.03570 0.07550 0.03869 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.10362 -0.16157 -0.03499 -0.05256 -0.10382 188 2S 0.13414 0.14271 0.01122 0.07317 -0.18246 189 17 H 1S -0.00520 0.02133 0.14776 0.20137 0.02284 190 2S -0.55621 0.11086 0.18457 0.25880 -0.16010 191 18 H 1S -0.03571 -0.07060 -0.16188 0.19030 0.02232 192 2S 0.17192 -0.28813 -0.26255 0.26347 0.07628 193 19 H 1S -0.03670 0.12488 0.17951 -0.16997 0.00366 194 2S -0.31304 0.37091 0.22852 -0.22995 -0.01037 195 20 H 1S 0.04848 -0.11310 -0.18027 0.16989 0.00747 196 2S 0.33048 -0.36399 -0.22594 0.23222 -0.00926 186 187 188 189 190 V V V V V Eigenvalues -- 4.06784 4.08082 4.10357 4.10666 4.13947 1 1 C 1S -0.13421 0.19108 -0.18200 0.11475 0.13403 2 2S 0.94182 -1.23237 1.08242 -0.76328 -0.78981 3 2PX 0.00778 0.02778 -0.10201 -0.10038 -0.12260 4 2PY -0.04992 0.01230 0.03887 -0.00609 -0.01257 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.26758 -0.37654 0.69529 0.13183 -0.74760 7 3PX -0.00509 -0.02648 0.07298 0.17112 0.05871 8 3PY 0.04532 -0.04359 -0.16798 -0.17162 0.22103 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.46203 0.68596 -0.67995 0.44042 0.49560 11 4YY -0.53548 0.73092 -0.68761 0.44329 0.49925 12 4ZZ -0.51896 0.74312 -0.70296 0.45500 0.51696 13 4XY -0.00156 -0.02854 0.08852 0.07285 0.08745 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.13759 0.19134 -0.21265 -0.05614 -0.11474 17 2S 0.97457 -1.21526 1.29487 0.39825 0.68782 18 2PX 0.03389 -0.02658 -0.00005 -0.06472 -0.07702 19 2PY -0.03512 -0.01414 0.07610 -0.10947 -0.09642 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.11025 -0.66779 0.48310 -0.23196 0.54988 22 3PX -0.08558 -0.04249 0.03265 -0.06588 0.20876 23 3PY 0.09604 0.10651 -0.02487 0.22958 0.00013 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.53417 0.69093 -0.75887 -0.29256 -0.50186 26 4YY -0.49838 0.71507 -0.85074 -0.14248 -0.35888 27 4ZZ -0.53425 0.74033 -0.82703 -0.22704 -0.44331 28 4XY 0.03251 -0.04273 0.02107 -0.03831 -0.03483 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.15564 0.10155 -0.01574 -0.20496 -0.19718 32 2S 1.06431 -0.68771 0.13238 1.21571 1.21611 33 2PX 0.05588 0.02009 -0.06098 0.00287 -0.05616 34 2PY -0.00628 -0.09786 0.13750 -0.05571 0.02317 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.41041 0.00807 0.06422 0.63980 0.53332 37 3PX 0.07517 0.12069 0.07105 0.19871 -0.01100 38 3PY 0.12779 0.23125 0.06372 0.37423 -0.01023 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.55607 0.42651 -0.15598 -0.70530 -0.77509 41 4YY -0.58068 0.33533 0.03234 -0.78595 -0.77473 42 4ZZ -0.60029 0.39730 -0.06464 -0.79046 -0.76747 43 4XY -0.04855 -0.02380 0.06544 -0.03722 0.04832 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.19984 -0.01170 0.17733 -0.17352 -0.00575 47 2S 1.32762 0.05786 -1.07789 1.25272 0.01112 48 2PX 0.01752 0.04217 -0.07394 -0.10566 -0.06259 49 2PY 0.02307 -0.10144 -0.01713 -0.05273 0.11962 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.43285 0.11461 -0.33893 -0.81974 0.14374 52 3PX -0.02466 0.03288 -0.08430 -0.82137 -0.02703 53 3PY -0.32039 -0.30843 -0.45708 -0.15055 -0.14872 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.71513 -0.10128 0.61585 -0.77561 0.10857 56 4YY -0.73877 0.03265 0.72495 -0.68695 -0.13086 57 4ZZ -0.77269 -0.04319 0.69549 -0.69693 -0.02033 58 4XY 0.03042 0.03448 -0.09767 -0.10963 -0.08897 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.18487 0.00550 0.23128 0.12441 -0.01697 62 2S 1.25539 0.00091 -1.43151 -0.94957 0.11350 63 2PX -0.04133 0.04801 0.01523 -0.11822 0.06737 64 2PY -0.00504 -0.09236 0.02913 -0.07141 -0.10394 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.18958 -0.33348 -0.39450 0.91610 -0.11737 67 3PX -0.11635 -0.50943 -0.32181 -0.60497 -0.12032 68 3PY 0.16535 0.44591 0.09955 -0.52576 -0.11260 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.66739 0.04813 0.83586 0.61615 0.05396 71 4YY -0.69446 -0.03722 0.91651 0.46154 -0.19236 72 4ZZ -0.71684 0.01843 0.90773 0.50283 -0.06789 73 4XY 0.05473 -0.01057 -0.03651 0.11557 -0.08621 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.14591 0.10616 0.05468 0.20395 0.19112 77 2S 1.01001 -0.70502 -0.28023 -1.22198 -1.19427 78 2PX -0.02812 0.06824 -0.09386 -0.02467 0.00581 79 2PY -0.04035 -0.05394 0.13917 0.00279 -0.08186 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.17229 -0.41399 -0.42477 -0.67651 -0.31451 82 3PX 0.02402 0.03875 0.24084 0.47686 -0.16403 83 3PY 0.05184 0.12535 0.03881 -0.05324 0.01093 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.57698 0.35956 0.29455 0.76165 0.71412 86 4YY -0.49844 0.42004 0.08716 0.72236 0.79986 87 4ZZ -0.56435 0.41165 0.20481 0.78672 0.74774 88 4XY -0.00653 0.03512 -0.08239 -0.00437 -0.01597 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.07260 -0.04322 -0.02729 -0.11381 -0.05137 92 2S -0.11745 0.05318 -0.04051 0.01227 0.18113 93 8 C 1S -0.11732 -0.09468 0.08635 0.18219 -0.20025 94 2S 0.79608 0.58558 -0.50703 -1.08789 1.24537 95 2PX -0.05590 0.00777 0.06461 -0.00267 0.05701 96 2PY 0.01472 -0.08976 -0.13624 -0.02548 -0.02116 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.37314 0.62306 -0.39860 -0.62754 0.23390 99 3PX -0.24466 -0.48634 -0.17213 0.45262 -0.14599 100 3PY 0.01282 0.31688 0.39000 0.24626 0.40280 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX -0.39589 -0.36191 0.23722 0.63763 -0.77695 103 4YY -0.44021 -0.28944 0.39508 0.67989 -0.80895 104 4ZZ -0.44907 -0.35745 0.33334 0.69944 -0.77819 105 4XY -0.05102 0.00318 0.04951 0.02408 0.03734 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.09848 -0.20003 -0.14797 0.10682 -0.11823 109 2S 0.69087 1.26058 0.82700 -0.69243 0.65879 110 2PX -0.04773 -0.05823 -0.01727 -0.03634 0.06762 111 2PY 0.03255 -0.03078 -0.11195 -0.06341 0.08806 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.06284 0.41259 0.58827 0.21154 0.72787 114 3PX 0.53910 0.81179 0.45927 -0.56504 0.44856 115 3PY -0.07348 0.09487 0.37355 0.01602 0.42714 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.37045 -0.69628 -0.47043 0.45596 -0.49412 118 4YY -0.34022 -0.74188 -0.59500 0.33919 -0.33338 119 4ZZ -0.38119 -0.77411 -0.56893 0.42274 -0.45113 120 4XY 0.00953 0.01401 -0.01499 0.04294 -0.06944 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.11111 -0.22468 -0.17268 -0.03408 0.13610 124 2S 0.74934 1.38180 0.97683 0.32342 -0.88135 125 2PX -0.01172 0.04685 0.08090 -0.12748 0.14846 126 2PY 0.04533 0.01149 -0.04413 0.00735 0.00946 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.60776 1.40989 1.18142 -0.99159 0.08527 129 3PX -0.00797 -0.13745 -0.11040 0.17741 -0.09254 130 3PY 0.23939 0.55624 0.48123 -0.55884 0.21504 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX -0.36176 -0.77081 -0.61762 -0.17077 0.55120 133 4YY -0.42729 -0.84016 -0.63489 -0.15264 0.52894 134 4ZZ -0.42420 -0.85940 -0.66074 -0.15074 0.53645 135 4XY -0.01532 0.01622 0.04026 -0.07845 0.07413 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.14171 -0.12827 0.01851 -0.18694 0.21375 139 2S 1.02092 0.94589 -0.00202 1.03390 -1.24401 140 2PX 0.00730 0.05770 0.06082 -0.04150 -0.01157 141 2PY 0.05189 -0.06202 -0.11847 0.04433 0.08231 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.21767 -0.51695 -0.87615 1.23302 -1.05422 144 3PX -0.11515 -0.41835 -0.30351 0.75176 -0.14797 145 3PY -0.14109 -0.06774 -0.12700 0.08691 -0.11988 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX -0.58957 -0.48138 0.10799 -0.69496 0.75657 148 4YY -0.49427 -0.54898 -0.05297 -0.59542 0.84563 149 4ZZ -0.55343 -0.50812 0.05810 -0.71240 0.82632 150 4XY 0.00984 -0.02750 -0.04836 0.01730 0.00454 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.07382 0.04948 -0.00301 0.10851 -0.06779 154 2S -0.12083 -0.18983 -0.04487 0.07755 0.13979 155 13 H 1S 0.07063 0.13135 0.09843 -0.00521 -0.03612 156 2S -0.03046 -0.03521 -0.01187 -0.14581 0.14690 157 14 C 1S -0.05020 -0.10029 -0.09549 0.05230 -0.07167 158 2S 0.32086 0.56716 0.50352 -0.27710 0.37570 159 2PX -0.04519 -0.09425 -0.08177 0.04400 -0.05140 160 2PY -0.00126 -0.00707 -0.01568 -0.00706 0.00359 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.49036 -0.89788 -0.57039 0.48236 -0.61983 163 3PX -0.09703 -0.36052 -0.42379 0.26891 -0.45566 164 3PY -0.28344 -0.54489 -0.44378 0.37386 -0.57853 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.19427 -0.36323 -0.36205 0.18132 -0.25175 167 4YY -0.19817 -0.37377 -0.34241 0.18941 -0.26852 168 4ZZ -0.16981 -0.32686 -0.31051 0.16799 -0.22747 169 4XY -0.04901 -0.09315 -0.06521 0.04677 -0.04406 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.04679 -0.12048 -0.10467 0.06685 -0.10802 173 2S -0.03913 -0.11406 -0.10993 0.06993 -0.12445 174 2PX -0.01234 -0.00605 -0.00668 0.00289 0.00818 175 2PY -0.00507 -0.00546 -0.00410 -0.00088 -0.00094 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.68581 1.71197 1.51991 -0.99612 1.59691 178 3PX -0.18922 -0.45356 -0.40612 0.25077 -0.39826 179 3PY -0.04794 -0.12837 -0.13657 0.07678 -0.10087 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.09897 -0.27114 -0.22831 0.15917 -0.26516 182 4YY -0.16552 -0.41956 -0.35860 0.23188 -0.37215 183 4ZZ -0.15470 -0.41107 -0.36304 0.22061 -0.36157 184 4XY 0.02706 0.06002 0.06289 -0.03281 0.04203 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.02324 0.03897 0.02463 -0.00637 0.00422 188 2S -0.09424 -0.17620 -0.15932 0.13680 -0.22045 189 17 H 1S 0.07821 0.06565 -0.01494 -0.11932 0.08363 190 2S -0.01438 -0.01916 0.05141 -0.05352 -0.17311 191 18 H 1S 0.08608 -0.02544 0.01901 0.10509 0.06586 192 2S -0.07014 0.14443 0.01553 -0.01693 -0.16689 193 19 H 1S 0.06529 -0.08329 0.08850 0.02013 0.05246 194 2S -0.14637 0.12732 -0.13480 -0.07658 -0.03984 195 20 H 1S 0.06575 -0.08012 0.07876 -0.04758 -0.05611 196 2S -0.12993 0.15042 -0.09220 0.11460 0.04657 191 192 193 194 195 V V V V V Eigenvalues -- 4.21383 4.26766 4.36436 4.39832 4.54976 1 1 C 1S 0.04315 -0.15133 0.14992 0.17809 0.18259 2 2S -0.22898 0.86709 -0.82076 -0.98362 -0.90257 3 2PX 0.09655 -0.09222 -0.11988 0.06248 -0.00876 4 2PY -0.03167 0.08757 -0.07263 -0.11344 -0.12463 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15679 0.97265 -1.40915 -1.62388 -2.62441 7 3PX -0.13508 0.04227 0.13694 -0.04930 0.01535 8 3PY -0.01334 -0.23701 0.47729 0.49509 1.04622 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.19014 -0.69585 0.71104 0.88469 0.92570 11 4YY 0.16145 -0.59740 0.55839 0.69729 0.68583 12 4ZZ 0.16509 -0.56641 0.55297 0.64579 0.63866 13 4XY -0.07048 0.07473 0.09279 -0.04671 0.00810 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.12090 -0.03722 -0.24292 -0.06246 -0.18747 17 2S -0.67183 0.21521 1.35830 0.32193 0.92928 18 2PX 0.01908 0.04440 -0.10964 -0.08309 -0.10744 19 2PY -0.06989 0.14063 0.09398 -0.08012 0.06922 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.89786 0.07073 2.04301 0.73679 2.67765 22 3PX -0.15701 -0.09704 0.52937 0.31999 0.88466 23 3PY 0.19964 -0.08410 -0.31186 -0.05819 -0.57304 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.44067 -0.08233 -1.00314 -0.30913 -0.78057 26 4YY 0.52909 -0.26404 -1.12527 -0.19942 -0.87719 27 4ZZ 0.45696 -0.13931 -0.89073 -0.23018 -0.65570 28 4XY 0.00789 0.02581 -0.12219 -0.07385 -0.13153 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.09277 0.20107 0.14734 -0.10942 0.14693 32 2S 0.50771 -1.20369 -0.76785 0.72473 -0.69373 33 2PX 0.02185 0.09265 0.02082 -0.11625 0.05801 34 2PY -0.10517 0.01901 0.16117 0.04843 0.10424 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.95200 -0.96791 -1.51982 0.23440 -2.64618 37 3PX 0.27122 -0.05596 -0.39944 -0.06328 -0.92788 38 3PY 0.26081 0.04139 -0.26861 -0.08116 -0.51228 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.30302 0.83744 0.51484 -0.57176 0.56199 41 4YY -0.43044 0.89549 0.74730 -0.49206 0.72364 42 4ZZ -0.34461 0.76336 0.53508 -0.40811 0.50874 43 4XY -0.01712 -0.07850 -0.02207 0.08391 -0.08599 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.08830 -0.09817 0.06222 0.23137 -0.07089 47 2S 0.51850 0.60634 -0.43605 -1.37154 0.39699 48 2PX -0.05164 0.04911 0.13192 -0.05952 0.04791 49 2PY 0.07023 -0.12389 0.02387 -0.08160 -0.09127 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.26666 0.23075 -0.01708 -1.42950 0.72385 52 3PX 0.18374 -0.11336 -0.33450 -0.26479 -0.64068 53 3PY -0.65919 0.04615 0.14786 0.32258 1.49725 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.33760 -0.53875 0.31234 0.96321 -0.41664 56 4YY -0.38487 -0.31938 0.29546 1.14831 -0.24818 57 4ZZ -0.34141 -0.37818 0.23852 0.86142 -0.25380 58 4XY -0.01007 0.08520 0.11797 -0.05063 0.06160 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00233 0.03297 -0.25897 0.07599 0.04627 62 2S -0.04630 -0.23986 1.56821 -0.43087 -0.24864 63 2PX -0.11223 -0.00164 -0.02420 0.11160 -0.07471 64 2PY 0.12263 -0.08902 0.01688 0.09555 0.08357 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.10484 -0.02419 1.22612 -0.57787 -0.48424 67 3PX -0.34494 -0.28590 -0.02894 -0.02404 0.96258 68 3PY -0.05132 0.16726 -0.29196 -0.46719 -1.37316 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.09957 0.20496 -1.19036 0.24186 0.13799 71 4YY 0.11278 0.09832 -1.16856 0.43752 0.28656 72 4ZZ 0.01004 0.12884 -0.97435 0.28099 0.16632 73 4XY 0.13373 0.00642 0.05074 -0.08517 0.08623 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.14636 0.16519 0.08082 -0.18125 -0.13290 77 2S 0.86462 -0.93902 -0.58106 1.00513 0.60217 78 2PX 0.05697 -0.10501 0.02889 0.13842 0.10959 79 2PY 0.01263 0.03835 -0.15411 0.00714 -0.02111 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.73046 -1.07611 0.07676 1.72701 2.53822 82 3PX -0.01003 0.23831 -0.23320 -0.44191 -0.91628 83 3PY 0.03426 0.11762 -0.00917 -0.21522 -0.49674 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.58333 0.71874 0.30115 -0.78077 -0.54613 86 4YY -0.63192 0.66493 0.49609 -0.84293 -0.59107 87 4ZZ -0.55682 0.62002 0.31028 -0.65831 -0.45978 88 4XY 0.04064 -0.09745 0.04447 0.10971 0.11737 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.04303 -0.05087 -0.02731 0.06161 0.05096 92 2S -0.18175 0.07734 0.11603 -0.06031 0.09943 93 8 C 1S 0.25131 -0.07510 0.11992 -0.11594 0.11787 94 2S -1.46451 0.47457 -0.73243 0.72104 -0.54605 95 2PX -0.04984 0.03666 -0.12244 0.07076 -0.02057 96 2PY -0.04396 0.02780 0.10035 0.07317 -0.16106 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -1.51720 0.16199 -0.76099 0.41071 -2.33701 99 3PX -0.21163 -0.16066 0.10410 -0.02844 0.82716 100 3PY 0.67315 0.36303 0.06054 0.10993 0.38654 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.99013 -0.31077 0.60965 -0.51080 0.40433 103 4YY 1.04185 -0.37106 0.47539 -0.60427 0.64099 104 4ZZ 0.96336 -0.28277 0.45000 -0.42564 0.40371 105 4XY -0.12169 -0.02201 -0.13951 0.01679 -0.01253 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.04901 0.04058 0.12879 0.11753 -0.27266 109 2S 0.11731 -0.35407 -0.78576 -0.77069 1.50621 110 2PX 0.09872 0.12162 -0.02196 0.05654 0.04808 111 2PY -0.17728 0.04199 -0.08838 0.06447 -0.01907 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.89329 0.40999 -0.65980 -0.31184 2.85743 114 3PX 0.67004 0.24293 0.16213 0.04670 -0.82066 115 3PY 0.79112 0.35302 0.17041 0.11716 0.42735 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.06119 0.18598 0.62494 0.52307 -1.24489 118 4YY -0.25295 0.25229 0.51454 0.61482 -1.27596 119 4ZZ -0.16269 0.17167 0.48862 0.44248 -0.97888 120 4XY -0.23875 -0.19958 -0.03144 -0.08987 -0.02107 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.07444 0.23537 -0.11284 0.08734 0.17975 124 2S -0.50132 -1.34266 0.66425 -0.45661 -0.94088 125 2PX 0.11366 -0.06650 -0.00776 -0.12935 0.04974 126 2PY -0.00487 0.11099 -0.07225 0.05784 0.12733 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.69778 -1.01614 0.89730 -0.72628 -2.47710 129 3PX -0.27123 -0.05221 0.01349 0.10403 -0.00680 130 3PY 0.53033 -0.07269 0.24150 -0.18926 -0.96626 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.37837 1.09965 -0.55217 0.44136 0.92141 133 4YY 0.26484 0.88881 -0.46575 0.32978 0.70842 134 4ZZ 0.30130 0.89177 -0.41249 0.31544 0.62915 135 4XY 0.01270 -0.09619 -0.01991 -0.11512 0.05682 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.11382 -0.17885 0.03812 -0.22294 -0.07284 139 2S -0.59664 1.02853 -0.18768 1.30167 0.26394 140 2PX -0.02966 -0.15721 0.06332 -0.11730 -0.08918 141 2PY 0.06911 0.08157 -0.05420 -0.09955 0.07368 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -1.48867 0.88662 -0.36784 1.66513 2.05702 144 3PX -0.41434 0.13098 -0.12879 0.33111 0.77344 145 3PY -0.17066 0.05862 -0.00214 0.24029 0.37333 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.37362 -0.80856 0.19819 -0.92679 -0.30705 148 4YY 0.45071 -0.73673 0.11773 -1.11623 -0.26585 149 4ZZ 0.42560 -0.67244 0.13524 -0.81853 -0.24441 150 4XY 0.04795 0.15614 -0.04052 0.09378 0.09255 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S -0.03998 0.05104 -0.01470 0.07457 0.02853 154 2S 0.02345 -0.13482 -0.00181 -0.11352 0.10708 155 13 H 1S 0.03442 -0.04493 0.04984 -0.01833 -0.08058 156 2S 0.17153 0.18916 -0.05140 0.04644 -0.04192 157 14 C 1S -0.29748 -0.18897 -0.11253 -0.10702 0.14297 158 2S 1.56992 1.02835 0.63244 0.62095 -0.83484 159 2PX -0.14608 -0.06765 -0.02820 -0.01832 0.01143 160 2PY -0.12030 -0.08026 -0.07402 -0.06232 0.10940 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.53831 -0.19378 0.28824 0.16642 -0.31624 163 3PX -1.02315 -0.61127 -0.23908 -0.26045 0.22173 164 3PY -0.87703 -0.55767 -0.05541 -0.19438 0.07262 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -1.33274 -0.88994 -0.59356 -0.57452 0.82118 167 4YY -1.08167 -0.71106 -0.43236 -0.42716 0.58966 168 4ZZ -1.00332 -0.63902 -0.38591 -0.36190 0.47585 169 4XY -0.05178 -0.00151 0.02524 0.03416 -0.06059 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.18876 -0.10779 -0.01768 -0.03052 0.01208 173 2S -0.24518 -0.15001 -0.02849 -0.05123 0.02615 174 2PX -0.07005 -0.04996 -0.05328 -0.04555 0.07867 175 2PY -0.04384 -0.03594 -0.02732 -0.02835 0.04378 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 2.96840 1.73505 0.35848 0.56488 -0.32324 178 3PX -0.89034 -0.53362 -0.16269 -0.21110 0.18379 179 3PY -0.32811 -0.17391 -0.09613 -0.07658 0.09973 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.31855 -0.17120 0.03434 -0.00744 -0.07885 182 4YY -0.60893 -0.33794 -0.03095 -0.07615 -0.00615 183 4ZZ -0.69246 -0.40069 -0.09254 -0.13030 0.08871 184 4XY 0.18978 0.11358 0.07221 0.06527 -0.09155 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.04932 0.02675 0.02330 0.01680 -0.03232 188 2S -0.43993 -0.31738 -0.09785 -0.16362 0.13465 189 17 H 1S -0.02954 0.04977 -0.03330 0.04878 -0.05300 190 2S 0.21205 -0.09429 0.08963 -0.10903 -0.07506 191 18 H 1S 0.04513 -0.05119 -0.04505 0.04142 -0.05805 192 2S -0.00529 0.19445 0.02424 -0.11337 -0.08690 193 19 H 1S -0.04158 0.01223 0.08295 0.02169 0.07079 194 2S 0.04866 -0.04260 -0.07850 0.01570 0.05618 195 20 H 1S -0.00860 0.05509 -0.04969 -0.06066 -0.07041 196 2S 0.03704 -0.07878 0.02081 0.05264 -0.05952 196 V Eigenvalues -- 4.80049 1 1 C 1S -0.11139 2 2S 0.50253 3 2PX -0.03133 4 2PY 0.09574 5 2PZ 0.00000 6 3S 2.03286 7 3PX 0.02672 8 3PY -0.85917 9 3PZ 0.00000 10 4XX -0.61493 11 4YY -0.41822 12 4ZZ -0.36767 13 4XY 0.02236 14 4XZ 0.00000 15 4YZ 0.00000 16 2 C 1S 0.11062 17 2S -0.50057 18 2PX 0.06329 19 2PY -0.07716 20 2PZ 0.00000 21 3S -2.01131 22 3PX -0.70408 23 3PY 0.47989 24 3PZ 0.00000 25 4XX 0.45653 26 4YY 0.57071 27 4ZZ 0.36549 28 4XY 0.09464 29 4XZ 0.00000 30 4YZ 0.00000 31 3 C 1S -0.14304 32 2S 0.70441 33 2PX -0.12205 34 2PY -0.03517 35 2PZ 0.00000 36 3S 1.91483 37 3PX 0.70778 38 3PY 0.47881 39 3PZ 0.00000 40 4XX -0.63889 41 4YY -0.72278 42 4ZZ -0.47771 43 4XY 0.11730 44 4XZ 0.00000 45 4YZ 0.00000 46 4 C 1S 0.23684 47 2S -1.12095 48 2PX 0.03385 49 2PY 0.01292 50 2PZ 0.00000 51 3S -4.05543 52 3PX -0.97676 53 3PY -0.37542 54 3PZ 0.00000 55 4XX 1.10804 56 4YY 1.07823 57 4ZZ 0.79990 58 4XY 0.03251 59 4XZ 0.00000 60 4YZ 0.00000 61 5 C 1S -0.24078 62 2S 1.14723 63 2PX 0.01998 64 2PY 0.02349 65 2PZ 0.00000 66 3S 4.10486 67 3PX -0.83329 68 3PY -0.61518 69 3PZ 0.00000 70 4XX -1.13592 71 4YY -1.09661 72 4ZZ -0.81231 73 4XY -0.02133 74 4XZ 0.00000 75 4YZ 0.00000 76 6 C 1S 0.14486 77 2S -0.71722 78 2PX -0.09872 79 2PY -0.08284 80 2PZ 0.00000 81 3S -1.93954 82 3PX 0.80283 83 3PY 0.32356 84 3PZ 0.00000 85 4XX 0.61271 86 4YY 0.76954 87 4ZZ 0.48370 88 4XY -0.09170 89 4XZ 0.00000 90 4YZ 0.00000 91 7 H 1S -0.06718 92 2S -0.06698 93 8 C 1S 0.16182 94 2S -0.80087 95 2PX -0.13447 96 2PY -0.05738 97 2PZ 0.00000 98 3S -2.28748 99 3PX 0.87443 100 3PY 0.51680 101 3PZ 0.00000 102 4XX 0.71861 103 4YY 0.83637 104 4ZZ 0.53872 105 4XY -0.11797 106 4XZ 0.00000 107 4YZ 0.00000 108 9 C 1S -0.15844 109 2S 0.78620 110 2PX 0.04714 111 2PY -0.06512 112 2PZ 0.00000 113 3S 2.48319 114 3PX -0.90263 115 3PY 0.51999 116 3PZ 0.00000 117 4XX -0.70868 118 4YY -0.81274 119 4ZZ -0.53519 120 4XY -0.05550 121 4XZ 0.00000 122 4YZ 0.00000 123 10 C 1S 0.13176 124 2S -0.60598 125 2PX -0.02686 126 2PY 0.11445 127 2PZ 0.00000 128 3S -2.44792 129 3PX 0.01681 130 3PY -1.04355 131 3PZ 0.00000 132 4XX 0.72365 133 4YY 0.50575 134 4ZZ 0.43433 135 4XY -0.01273 136 4XZ 0.00000 137 4YZ 0.00000 138 11 C 1S -0.15380 139 2S 0.73984 140 2PX -0.10838 141 2PY -0.07484 142 2PZ 0.00000 143 3S 2.28809 144 3PX 0.93862 145 3PY 0.40183 146 3PZ 0.00000 147 4XX -0.64984 148 4YY -0.79793 149 4ZZ -0.51125 150 4XY 0.10183 151 4XZ 0.00000 152 4YZ 0.00000 153 12 H 1S 0.07196 154 2S 0.09156 155 13 H 1S -0.05999 156 2S -0.10627 157 14 C 1S 0.06105 158 2S -0.36679 159 2PX -0.00412 160 2PY 0.05422 161 2PZ 0.00000 162 3S -0.01595 163 3PX 0.05817 164 3PY 0.07034 165 3PZ 0.00000 166 4XX 0.37869 167 4YY 0.26949 168 4ZZ 0.19439 169 4XY -0.03346 170 4XZ 0.00000 171 4YZ 0.00000 172 15 O 1S 0.00224 173 2S 0.00712 174 2PX 0.03963 175 2PY 0.02177 176 2PZ 0.00000 177 3S -0.11513 178 3PX 0.07533 179 3PY 0.03972 180 3PZ 0.00000 181 4XX -0.04475 182 4YY -0.01580 183 4ZZ 0.02855 184 4XY -0.04220 185 4XZ 0.00000 186 4YZ 0.00000 187 16 H 1S -0.01510 188 2S 0.06704 189 17 H 1S -0.07951 190 2S -0.08629 191 18 H 1S 0.06518 192 2S 0.06714 193 19 H 1S -0.04560 194 2S -0.08298 195 20 H 1S 0.04555 196 2S 0.08420 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05276 2 2S -0.06316 0.32872 3 2PX -0.00182 0.00064 0.42083 4 2PY -0.00099 -0.00426 -0.00411 0.42536 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32917 6 3S -0.17387 0.26642 0.01365 0.00170 0.00000 7 3PX 0.00225 -0.00510 0.12784 -0.00211 0.00000 8 3PY 0.00041 0.02046 -0.01255 0.13060 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.22317 10 4XX -0.01647 -0.00419 -0.00128 -0.01290 0.00000 11 4YY -0.02082 0.00335 0.00063 0.02101 0.00000 12 4ZZ -0.01121 -0.01609 -0.00043 -0.00064 0.00000 13 4XY 0.00003 -0.00016 -0.01732 0.00129 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00284 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00800 16 2 C 1S 0.01596 -0.03247 0.06796 0.03759 0.00000 17 2S -0.03249 0.05714 -0.14322 -0.07446 0.00000 18 2PX -0.06840 0.14002 -0.24357 -0.13655 0.00000 19 2PY -0.03650 0.07952 -0.14163 -0.06333 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.17473 21 3S 0.00920 0.01678 -0.10817 -0.09322 0.00000 22 3PX -0.00503 0.03081 -0.06508 -0.03840 0.00000 23 3PY -0.00734 0.01175 -0.07204 -0.00197 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10864 25 4XX -0.00459 0.00793 0.00223 -0.01054 0.00000 26 4YY 0.00059 -0.00283 0.00318 0.01230 0.00000 27 4ZZ 0.00174 -0.00412 0.00492 0.00351 0.00000 28 4XY -0.00493 0.00946 -0.01074 0.00218 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.01087 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00612 31 3 C 1S -0.00315 0.00882 -0.00916 -0.01163 0.00000 32 2S 0.00871 -0.02074 0.02634 0.02941 0.00000 33 2PX 0.00615 -0.01554 0.01768 0.00954 0.00000 34 2PY 0.01345 -0.03549 0.03214 0.03919 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01926 36 3S -0.01431 0.00404 -0.00956 0.05137 0.00000 37 3PX -0.01119 0.01098 -0.01814 -0.01796 0.00000 38 3PY 0.00504 -0.01747 0.00525 0.04405 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03211 40 4XX -0.00047 0.00133 -0.00175 -0.00132 0.00000 41 4YY -0.00037 0.00089 -0.00321 -0.00286 0.00000 42 4ZZ 0.00015 0.00006 0.00041 0.00026 0.00000 43 4XY -0.00201 0.00429 -0.00868 -0.00562 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00171 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00890 46 4 C 1S -0.00325 0.00575 -0.00172 -0.00811 0.00000 47 2S 0.00596 -0.01204 0.00184 0.01606 0.00000 48 2PX -0.00027 0.00035 -0.03188 0.00130 0.00000 49 2PY 0.00814 -0.02008 0.00494 0.02611 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10112 51 3S 0.01952 -0.03052 0.03503 0.06303 0.00000 52 3PX -0.01099 0.01609 -0.02451 -0.00698 0.00000 53 3PY 0.02092 -0.03002 -0.01185 0.01884 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07175 55 4XX -0.00033 0.00077 0.00020 -0.00049 0.00000 56 4YY 0.00033 -0.00104 0.00010 0.00110 0.00000 57 4ZZ -0.00031 0.00040 -0.00031 -0.00035 0.00000 58 4XY -0.00003 0.00003 -0.00305 0.00022 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 61 5 C 1S -0.00336 0.00838 0.00854 -0.01217 0.00000 62 2S 0.00825 -0.01871 -0.02326 0.02856 0.00000 63 2PX -0.00507 0.01223 0.01478 -0.01068 0.00000 64 2PY 0.01507 -0.03571 -0.03386 0.04341 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01522 66 3S 0.00065 -0.01847 0.01679 0.07569 0.00000 67 3PX 0.01093 -0.01573 -0.02319 0.03994 0.00000 68 3PY -0.01581 0.01563 0.05640 0.01705 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02235 70 4XX -0.00010 0.00048 0.00103 -0.00049 0.00000 71 4YY -0.00061 0.00132 0.00395 -0.00355 0.00000 72 4ZZ 0.00001 0.00023 -0.00015 0.00005 0.00000 73 4XY 0.00189 -0.00388 -0.00754 0.00545 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01260 76 6 C 1S 0.01784 -0.03648 -0.06924 0.04344 0.00000 77 2S -0.03689 0.06499 0.14805 -0.08679 0.00000 78 2PX 0.07087 -0.14244 -0.22914 0.14903 0.00000 79 2PY -0.04219 0.08657 0.15349 -0.07131 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.24799 81 3S 0.01827 0.00440 0.04261 -0.07739 0.00000 82 3PX 0.00342 -0.02712 -0.03491 0.02741 0.00000 83 3PY -0.01475 0.02424 0.09343 -0.01105 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.16342 85 4XX -0.00372 0.00640 -0.00444 -0.01040 0.00000 86 4YY 0.00071 -0.00286 -0.00285 0.01369 0.00000 87 4ZZ 0.00182 -0.00427 -0.00455 0.00384 0.00000 88 4XY 0.00496 -0.00966 -0.00987 -0.00093 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01143 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00678 91 7 H 1S 0.01292 -0.02761 -0.04650 0.00500 0.00000 92 2S 0.01752 -0.03174 -0.09864 0.00692 0.00000 93 8 C 1S 0.00242 -0.00571 -0.00891 0.00622 0.00000 94 2S -0.00451 0.01062 0.01712 -0.01116 0.00000 95 2PX 0.00532 -0.01259 -0.01799 0.01624 0.00000 96 2PY -0.00754 0.01568 0.02649 -0.01566 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06652 98 3S -0.02863 0.05140 0.09779 -0.07400 0.00000 99 3PX 0.01121 -0.02032 -0.03287 0.03133 0.00000 100 3PY 0.00346 -0.00168 -0.02130 -0.00674 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05467 102 4XX -0.00051 0.00099 0.00102 -0.00119 0.00000 103 4YY 0.00072 -0.00163 -0.00209 0.00176 0.00000 104 4ZZ 0.00023 -0.00054 -0.00060 0.00055 0.00000 105 4XY -0.00019 0.00032 0.00061 -0.00060 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00147 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 108 9 C 1S -0.00119 0.00208 0.00322 -0.00283 0.00000 109 2S 0.00198 -0.00408 -0.00511 0.00530 0.00000 110 2PX -0.00091 0.00176 0.00058 -0.00064 0.00000 111 2PY 0.00426 -0.00875 -0.01451 0.00965 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00351 113 3S 0.01511 -0.02434 -0.05279 0.02418 0.00000 114 3PX -0.00200 0.00364 -0.00907 -0.00461 0.00000 115 3PY 0.00898 -0.01484 -0.03292 0.01996 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00222 117 4XX -0.00014 0.00024 0.00038 -0.00033 0.00000 118 4YY 0.00003 0.00010 -0.00027 -0.00006 0.00000 119 4ZZ -0.00012 0.00016 0.00033 -0.00018 0.00000 120 4XY 0.00023 -0.00054 -0.00053 0.00081 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00202 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00448 123 10 C 1S 0.00002 0.00047 -0.00034 -0.00044 0.00000 124 2S 0.00042 -0.00151 0.00108 0.00105 0.00000 125 2PX 0.00040 0.00020 -0.00116 0.00026 0.00000 126 2PY 0.00057 -0.00153 -0.00020 0.00198 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.06648 128 3S -0.00606 0.00889 -0.01447 -0.00129 0.00000 129 3PX 0.00216 -0.00334 0.00078 0.00423 0.00000 130 3PY -0.00394 0.00568 0.00278 -0.00054 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.06332 132 4XX -0.00003 0.00000 0.00002 0.00014 0.00000 133 4YY -0.00001 0.00008 -0.00066 -0.00018 0.00000 134 4ZZ 0.00007 -0.00010 -0.00001 0.00002 0.00000 135 4XY 0.00020 -0.00037 -0.00009 0.00024 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00022 137 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00038 138 11 C 1S 0.00025 -0.00053 -0.00069 0.00089 0.00000 139 2S -0.00076 0.00117 0.00140 -0.00052 0.00000 140 2PX -0.00107 0.00190 -0.00251 -0.00186 0.00000 141 2PY -0.00152 0.00570 -0.00246 -0.00660 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00452 143 3S 0.01249 -0.01753 -0.00653 0.00107 0.00000 144 3PX 0.00502 -0.00712 0.01151 -0.00075 0.00000 145 3PY 0.00168 -0.00016 -0.01411 -0.00806 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00086 147 4XX 0.00015 -0.00031 0.00010 0.00024 0.00000 148 4YY 0.00010 0.00001 -0.00028 -0.00029 0.00000 149 4ZZ 0.00003 -0.00014 -0.00009 0.00040 0.00000 150 4XY 0.00007 -0.00013 -0.00081 0.00021 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00223 152 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00592 153 12 H 1S 0.00092 -0.00240 0.00000 0.00206 0.00000 154 2S 0.00190 -0.00329 -0.00278 -0.00046 0.00000 155 13 H 1S -0.00032 0.00059 -0.00106 -0.00082 0.00000 156 2S -0.00092 0.00158 -0.00134 -0.00048 0.00000 157 14 C 1S 0.00041 -0.00095 -0.00123 0.00115 0.00000 158 2S -0.00083 0.00195 0.00244 -0.00254 0.00000 159 2PX 0.00154 -0.00277 -0.00460 0.00370 0.00000 160 2PY -0.00117 0.00277 0.00294 -0.00220 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00378 162 3S -0.00151 0.00336 0.01384 -0.00342 0.00000 163 3PX 0.00028 -0.00094 -0.00022 -0.00056 0.00000 164 3PY -0.00169 0.00281 0.01065 -0.00431 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00680 166 4XX -0.00008 0.00025 0.00052 -0.00024 0.00000 167 4YY 0.00018 -0.00051 -0.00041 0.00057 0.00000 168 4ZZ 0.00004 -0.00009 -0.00014 0.00008 0.00000 169 4XY 0.00004 -0.00008 -0.00004 -0.00008 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00060 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00041 172 15 O 1S 0.00002 0.00011 0.00006 -0.00002 0.00000 173 2S -0.00016 -0.00002 0.00116 -0.00032 0.00000 174 2PX -0.00023 0.00015 0.00010 -0.00045 0.00000 175 2PY 0.00047 -0.00245 -0.00075 0.00199 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00184 177 3S 0.00056 -0.00111 -0.00678 0.00221 0.00000 178 3PX -0.00037 0.00054 0.00240 -0.00095 0.00000 179 3PY 0.00057 -0.00212 -0.00116 0.00158 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00394 181 4XX -0.00007 0.00011 0.00038 -0.00013 0.00000 182 4YY -0.00003 0.00003 0.00042 -0.00006 0.00000 183 4ZZ -0.00003 0.00001 0.00042 -0.00007 0.00000 184 4XY 0.00000 0.00006 -0.00004 -0.00004 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 186 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 187 16 H 1S 0.00078 -0.00206 -0.00193 0.00184 0.00000 188 2S 0.00114 -0.00331 -0.00276 0.00337 0.00000 189 17 H 1S -0.00198 0.00355 0.00581 -0.00409 0.00000 190 2S -0.00298 0.00439 0.00670 -0.00735 0.00000 191 18 H 1S -0.00832 0.01936 -0.03085 -0.01898 0.00000 192 2S -0.01360 0.02851 -0.05705 -0.03963 0.00000 193 19 H 1S 0.01261 -0.02700 0.04884 0.00247 0.00000 194 2S 0.01608 -0.02915 0.09475 0.00000 0.00000 195 20 H 1S -0.06085 0.11563 0.00415 0.26854 0.00000 196 2S -0.01511 0.02883 0.00745 0.23515 0.00000 6 7 8 9 10 6 3S 0.25064 7 3PX 0.00448 0.04536 8 3PY 0.01107 -0.00703 0.04561 9 3PZ 0.00000 0.00000 0.00000 0.15356 10 4XX -0.00459 -0.00024 -0.00396 0.00000 0.00128 11 4YY 0.00458 0.00025 0.00641 0.00000 -0.00101 12 4ZZ -0.01174 0.00005 -0.00123 0.00000 0.00032 13 4XY 0.00007 -0.00410 0.00025 0.00000 0.00005 14 4XZ 0.00000 0.00000 0.00000 0.00218 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00511 0.00000 16 2 C 1S 0.00962 0.00901 0.00015 0.00000 -0.00483 17 2S 0.01600 -0.02669 -0.01941 0.00000 0.00783 18 2PX 0.13582 -0.07067 -0.03428 0.00000 -0.00302 19 2PY 0.03903 -0.06742 0.00478 0.00000 0.00866 20 2PZ 0.00000 0.00000 0.00000 0.10855 0.00000 21 3S -0.02195 -0.01661 -0.02206 0.00000 0.00839 22 3PX 0.02805 -0.01957 -0.00904 0.00000 -0.00104 23 3PY 0.00152 -0.02695 0.00396 0.00000 0.00327 24 3PZ 0.00000 0.00000 0.00000 0.06712 0.00000 25 4XX 0.00514 -0.00036 -0.00198 0.00000 0.00056 26 4YY -0.00151 0.00155 0.00304 0.00000 -0.00050 27 4ZZ -0.00192 0.00088 0.00092 0.00000 -0.00033 28 4XY 0.01002 -0.00399 0.00143 0.00000 -0.00057 29 4XZ 0.00000 0.00000 0.00000 0.00735 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00483 0.00000 31 3 C 1S -0.01061 -0.00656 0.00791 0.00000 0.00091 32 2S 0.00043 0.01585 -0.00416 0.00000 -0.00195 33 2PX -0.03052 0.02822 -0.00541 0.00000 0.00028 34 2PY -0.03706 0.03852 -0.00179 0.00000 -0.00314 35 2PZ 0.00000 0.00000 0.00000 -0.02902 0.00000 36 3S 0.04143 0.00601 -0.00299 0.00000 -0.00192 37 3PX 0.01147 0.00268 -0.01050 0.00000 0.00130 38 3PY -0.01949 0.00798 0.00910 0.00000 -0.00167 39 3PZ 0.00000 0.00000 0.00000 -0.03249 0.00000 40 4XX 0.00133 -0.00228 0.00002 0.00000 0.00011 41 4YY -0.00021 0.00006 -0.00058 0.00000 0.00018 42 4ZZ -0.00037 -0.00009 0.00047 0.00000 0.00002 43 4XY 0.00549 -0.00347 -0.00174 0.00000 -0.00012 44 4XZ 0.00000 0.00000 0.00000 -0.00156 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00579 0.00000 46 4 C 1S 0.02246 0.00017 -0.01075 0.00000 -0.00035 47 2S -0.03409 -0.00028 0.01577 0.00000 0.00084 48 2PX -0.01134 -0.01892 0.00364 0.00000 0.00030 49 2PY -0.02005 -0.00151 -0.01073 0.00000 0.00089 50 2PZ 0.00000 0.00000 0.00000 -0.07941 0.00000 51 3S -0.05984 0.01116 0.02708 0.00000 0.00171 52 3PX 0.01741 -0.00627 -0.00466 0.00000 0.00096 53 3PY -0.04426 -0.00771 0.00763 0.00000 -0.00161 54 3PZ 0.00000 0.00000 0.00000 -0.05530 0.00000 55 4XX 0.00275 -0.00038 -0.00105 0.00000 0.00009 56 4YY -0.00171 0.00053 0.00052 0.00000 -0.00027 57 4ZZ 0.00122 -0.00006 -0.00043 0.00000 0.00000 58 4XY -0.00123 -0.00236 0.00093 0.00000 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00085 0.00000 61 5 C 1S -0.00341 0.00517 0.00220 0.00000 0.00121 62 2S -0.00487 -0.01213 0.00327 0.00000 -0.00236 63 2PX 0.06614 0.02836 -0.01655 0.00000 -0.00002 64 2PY -0.06535 -0.02746 0.02523 0.00000 -0.00488 65 2PZ 0.00000 0.00000 0.00000 -0.02837 0.00000 66 3S -0.00208 -0.00795 0.01465 0.00000 -0.00411 67 3PX -0.01651 -0.00659 0.01286 0.00000 -0.00131 68 3PY 0.02030 0.02020 -0.00176 0.00000 -0.00096 69 3PZ 0.00000 0.00000 0.00000 -0.02602 0.00000 70 4XX 0.00154 0.00140 -0.00075 0.00000 0.00016 71 4YY -0.00155 0.00010 0.00002 0.00000 0.00011 72 4ZZ 0.00012 0.00019 0.00014 0.00000 0.00005 73 4XY -0.00569 -0.00269 0.00239 0.00000 0.00016 74 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00890 0.00000 76 6 C 1S 0.00769 -0.01160 -0.00060 0.00000 -0.00398 77 2S 0.01958 0.03244 -0.01810 0.00000 0.00631 78 2PX -0.14034 -0.06255 0.04260 0.00000 0.00544 79 2PY 0.08191 0.06040 -0.02700 0.00000 0.00885 80 2PZ 0.00000 0.00000 0.00000 0.16509 0.00000 81 3S -0.05400 -0.00771 -0.00294 0.00000 0.00621 82 3PX -0.01727 -0.00325 0.00360 0.00000 0.00213 83 3PY 0.02667 0.03267 -0.01015 0.00000 0.00335 84 3PZ 0.00000 0.00000 0.00000 0.10998 0.00000 85 4XX 0.00456 -0.00087 -0.00277 0.00000 0.00072 86 4YY -0.00200 -0.00122 0.00415 0.00000 -0.00064 87 4ZZ -0.00192 -0.00083 0.00075 0.00000 -0.00027 88 4XY -0.01135 -0.00353 -0.00018 0.00000 0.00057 89 4XZ 0.00000 0.00000 0.00000 -0.00775 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00532 0.00000 91 7 H 1S -0.04925 -0.01221 0.00286 0.00000 0.00880 92 2S -0.04690 -0.02796 0.00363 0.00000 0.00652 93 8 C 1S -0.01306 -0.00761 0.00228 0.00000 -0.00008 94 2S 0.02645 0.01532 -0.00519 0.00000 -0.00001 95 2PX -0.04339 -0.01192 0.01718 0.00000 -0.00078 96 2PY 0.07684 0.03336 -0.02380 0.00000 0.00043 97 2PZ 0.00000 0.00000 0.00000 -0.06139 0.00000 98 3S 0.07474 0.04663 -0.03115 0.00000 0.00148 99 3PX -0.03530 -0.01763 0.01615 0.00000 -0.00145 100 3PY 0.02664 0.00790 -0.00707 0.00000 0.00045 101 3PZ 0.00000 0.00000 0.00000 -0.04837 0.00000 102 4XX 0.00294 0.00114 -0.00105 0.00000 0.00010 103 4YY -0.00355 -0.00148 0.00127 0.00000 -0.00012 104 4ZZ -0.00119 -0.00065 0.00024 0.00000 -0.00001 105 4XY -0.00121 0.00006 0.00054 0.00000 0.00007 106 4XZ 0.00000 0.00000 0.00000 0.00151 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 108 9 C 1S 0.01249 0.00343 -0.00616 0.00000 0.00015 109 2S -0.02020 -0.00583 0.00999 0.00000 -0.00027 110 2PX 0.00286 0.00049 -0.00413 0.00000 0.00013 111 2PY -0.04904 -0.02053 0.01526 0.00000 -0.00064 112 2PZ 0.00000 0.00000 0.00000 0.00086 0.00000 113 3S -0.02781 -0.01383 0.01571 0.00000 -0.00078 114 3PX 0.00734 0.00152 0.00048 0.00000 0.00034 115 3PY -0.02192 -0.01301 0.00950 0.00000 -0.00029 116 3PZ 0.00000 0.00000 0.00000 -0.00293 0.00000 117 4XX 0.00152 0.00053 -0.00074 0.00000 0.00002 118 4YY 0.00000 -0.00004 0.00014 0.00000 0.00001 119 4ZZ 0.00066 0.00021 -0.00034 0.00000 0.00000 120 4XY -0.00159 -0.00035 0.00082 0.00000 -0.00005 121 4XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00394 0.00000 123 10 C 1S -0.00670 -0.00114 0.00428 0.00000 -0.00006 124 2S 0.00920 0.00206 -0.00649 0.00000 0.00004 125 2PX -0.00372 0.00343 0.01168 0.00000 -0.00031 126 2PY 0.00070 0.00030 -0.00062 0.00000 -0.00008 127 2PZ 0.00000 0.00000 0.00000 0.06155 0.00000 128 3S 0.01861 -0.00252 -0.00278 0.00000 0.00074 129 3PX -0.00070 0.00422 0.00400 0.00000 -0.00013 130 3PY 0.00271 -0.00035 0.00178 0.00000 0.00036 131 3PZ 0.00000 0.00000 0.00000 0.05549 0.00000 132 4XX 0.00079 0.00016 -0.00032 0.00000 0.00003 133 4YY -0.00125 -0.00056 0.00072 0.00000 -0.00003 134 4ZZ -0.00047 -0.00004 0.00019 0.00000 -0.00001 135 4XY -0.00113 -0.00026 0.00045 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000 137 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 138 11 C 1S -0.00291 -0.00099 -0.00020 0.00000 0.00024 139 2S 0.00430 0.00145 0.00120 0.00000 -0.00046 140 2PX 0.00412 -0.00045 -0.00536 0.00000 0.00014 141 2PY -0.01291 0.00273 0.02196 0.00000 -0.00104 142 2PZ 0.00000 0.00000 0.00000 0.01648 0.00000 143 3S -0.01786 0.00105 0.00381 0.00000 -0.00291 144 3PX -0.00570 0.00479 -0.00244 0.00000 -0.00036 145 3PY -0.01068 -0.00570 0.00854 0.00000 -0.00141 146 3PZ 0.00000 0.00000 0.00000 0.00958 0.00000 147 4XX 0.00062 -0.00007 -0.00072 0.00000 0.00002 148 4YY -0.00107 -0.00012 0.00080 0.00000 0.00002 149 4ZZ -0.00017 0.00000 -0.00001 0.00000 0.00000 150 4XY -0.00060 -0.00045 0.00040 0.00000 0.00001 151 4XZ 0.00000 0.00000 0.00000 0.00206 0.00000 152 4YZ 0.00000 0.00000 0.00000 -0.00474 0.00000 153 12 H 1S 0.00251 -0.00135 -0.00307 0.00000 0.00012 154 2S -0.00084 -0.00345 -0.00289 0.00000 0.00026 155 13 H 1S -0.00080 -0.00111 0.00011 0.00000 -0.00005 156 2S -0.00749 -0.00347 0.00416 0.00000 -0.00014 157 14 C 1S -0.00290 -0.00077 0.00181 0.00000 -0.00007 158 2S 0.00607 0.00270 -0.00302 0.00000 0.00014 159 2PX -0.01225 -0.00152 0.00851 0.00000 -0.00037 160 2PY 0.00514 0.00402 -0.00148 0.00000 0.00016 161 2PZ 0.00000 0.00000 0.00000 0.00208 0.00000 162 3S 0.01129 0.00527 -0.00821 0.00000 0.00035 163 3PX -0.00553 0.00022 0.00326 0.00000 -0.00023 164 3PY -0.00129 0.00081 -0.00294 0.00000 0.00002 165 3PZ 0.00000 0.00000 0.00000 0.00462 0.00000 166 4XX 0.00193 0.00132 -0.00006 0.00000 0.00002 167 4YY -0.00293 -0.00169 0.00033 0.00000 -0.00004 168 4ZZ 0.00002 -0.00007 -0.00001 0.00000 0.00000 169 4XY -0.00076 -0.00059 -0.00011 0.00000 -0.00001 170 4XZ 0.00000 0.00000 0.00000 -0.00038 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00039 0.00000 172 15 O 1S -0.00101 0.00055 0.00120 0.00000 -0.00003 173 2S 0.00164 -0.00079 -0.00236 0.00000 0.00004 174 2PX 0.01320 0.00323 -0.00464 0.00000 0.00018 175 2PY -0.02383 -0.01826 -0.00318 0.00000 -0.00006 176 2PZ 0.00000 0.00000 0.00000 -0.00074 0.00000 177 3S 0.00560 -0.00370 -0.00363 0.00000 0.00017 178 3PX 0.00836 0.00333 -0.00285 0.00000 0.00010 179 3PY -0.01783 -0.01281 -0.00139 0.00000 -0.00010 180 3PZ 0.00000 0.00000 0.00000 -0.00243 0.00000 181 4XX -0.00073 -0.00007 0.00016 0.00000 -0.00001 182 4YY 0.00016 0.00044 0.00018 0.00000 -0.00001 183 4ZZ -0.00006 0.00012 -0.00003 0.00000 0.00000 184 4XY 0.00057 0.00053 0.00022 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 186 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 187 16 H 1S -0.00890 -0.00617 0.00044 0.00000 -0.00013 188 2S -0.01962 -0.01134 0.00254 0.00000 -0.00034 189 17 H 1S 0.00862 0.00868 -0.00043 0.00000 0.00008 190 2S 0.00195 0.00368 -0.00180 0.00000 0.00077 191 18 H 1S 0.03512 -0.02837 -0.00217 0.00000 0.00014 192 2S 0.03581 -0.03612 -0.00654 0.00000 0.00117 193 19 H 1S -0.05469 0.01249 0.00518 0.00000 0.00799 194 2S -0.04597 0.02354 0.00242 0.00000 0.00541 195 20 H 1S 0.10054 -0.00071 0.08940 0.00000 -0.01070 196 2S 0.02692 0.00258 0.07253 0.00000 -0.00949 11 12 13 14 15 11 4YY 0.00186 12 4ZZ -0.00012 0.00092 13 4XY 0.00003 0.00001 0.00107 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00025 16 2 C 1S 0.00084 0.00175 -0.00477 0.00000 0.00000 17 2S -0.00273 -0.00413 0.00961 0.00000 0.00000 18 2PX -0.00134 -0.00562 0.01209 0.00000 0.00000 19 2PY -0.01215 -0.00221 -0.00184 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01062 -0.00587 21 3S -0.00484 -0.00192 0.00768 0.00000 0.00000 22 3PX -0.00047 -0.00124 0.00325 0.00000 0.00000 23 3PY -0.00366 -0.00024 0.00117 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00769 -0.00360 25 4XX -0.00078 -0.00030 -0.00045 0.00000 0.00000 26 4YY 0.00083 0.00007 0.00010 0.00000 0.00000 27 4ZZ 0.00010 0.00028 -0.00035 0.00000 0.00000 28 4XY 0.00043 -0.00037 0.00050 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00014 -0.00027 30 4YZ 0.00000 0.00000 0.00000 0.00051 -0.00002 31 3 C 1S -0.00178 0.00016 -0.00123 0.00000 0.00000 32 2S 0.00424 0.00001 0.00239 0.00000 0.00000 33 2PX 0.00138 -0.00023 0.00146 0.00000 0.00000 34 2PY 0.00944 -0.00034 0.00652 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.01219 -0.00260 36 3S 0.00242 -0.00041 0.00350 0.00000 0.00000 37 3PX -0.00198 -0.00046 0.00138 0.00000 0.00000 38 3PY 0.00408 0.00013 0.00178 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00883 -0.00125 40 4XX -0.00040 0.00000 -0.00024 0.00000 0.00000 41 4YY 0.00002 -0.00008 0.00031 0.00000 0.00000 42 4ZZ -0.00011 0.00004 -0.00015 0.00000 0.00000 43 4XY -0.00009 -0.00016 0.00040 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 45 4YZ 0.00000 0.00000 0.00000 -0.00040 -0.00023 46 4 C 1S 0.00022 -0.00038 0.00004 0.00000 0.00000 47 2S -0.00078 0.00053 -0.00008 0.00000 0.00000 48 2PX -0.00026 -0.00013 0.00275 0.00000 0.00000 49 2PY -0.00059 -0.00015 -0.00021 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00035 -0.00056 51 3S -0.00037 0.00106 -0.00043 0.00000 0.00000 52 3PX -0.00181 -0.00057 0.00249 0.00000 0.00000 53 3PY 0.00355 0.00060 0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00007 55 4XX -0.00025 -0.00001 -0.00001 0.00000 0.00000 56 4YY 0.00053 -0.00002 0.00005 0.00000 0.00000 57 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00003 0.00001 -0.00016 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00062 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00024 -0.00014 61 5 C 1S -0.00189 0.00000 0.00108 0.00000 0.00000 62 2S 0.00428 0.00022 -0.00209 0.00000 0.00000 63 2PX -0.00085 0.00025 0.00094 0.00000 0.00000 64 2PY 0.01034 0.00019 -0.00578 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00818 -0.00235 66 3S 0.00578 0.00042 -0.00344 0.00000 0.00000 67 3PX 0.00263 0.00063 0.00136 0.00000 0.00000 68 3PY 0.00147 -0.00103 -0.00250 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00505 -0.00111 70 4XX -0.00034 0.00000 0.00020 0.00000 0.00000 71 4YY 0.00005 -0.00010 -0.00037 0.00000 0.00000 72 4ZZ -0.00014 0.00002 0.00013 0.00000 0.00000 73 4XY 0.00006 0.00015 0.00035 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00042 -0.00025 76 6 C 1S 0.00081 0.00190 0.00490 0.00000 0.00000 77 2S -0.00268 -0.00439 -0.00996 0.00000 0.00000 78 2PX -0.00018 0.00611 0.01219 0.00000 0.00000 79 2PY -0.01233 -0.00322 0.00023 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.01126 -0.00649 81 3S -0.00283 -0.00132 -0.00735 0.00000 0.00000 82 3PX -0.00060 0.00116 0.00292 0.00000 0.00000 83 3PY -0.00451 -0.00095 -0.00151 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00831 -0.00407 85 4XX -0.00088 -0.00025 0.00045 0.00000 0.00000 86 4YY 0.00099 0.00009 -0.00008 0.00000 0.00000 87 4ZZ 0.00009 0.00028 0.00036 0.00000 0.00000 88 4XY -0.00042 0.00040 0.00044 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00029 90 4YZ 0.00000 0.00000 0.00000 -0.00021 -0.00006 91 7 H 1S -0.00601 0.00077 0.00389 0.00000 0.00000 92 2S -0.00519 0.00129 0.00641 0.00000 0.00000 93 8 C 1S 0.00070 0.00003 -0.00016 0.00000 0.00000 94 2S -0.00128 -0.00011 0.00030 0.00000 0.00000 95 2PX 0.00232 -0.00009 -0.00096 0.00000 0.00000 96 2PY -0.00185 -0.00033 0.00045 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00082 0.00016 98 3S -0.00509 -0.00176 -0.00186 0.00000 0.00000 99 3PX 0.00275 0.00062 0.00014 0.00000 0.00000 100 3PY -0.00083 0.00032 0.00100 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00066 0.00037 102 4XX -0.00021 -0.00003 0.00008 0.00000 0.00000 103 4YY 0.00029 0.00004 -0.00010 0.00000 0.00000 104 4ZZ 0.00006 0.00001 -0.00003 0.00000 0.00000 105 4XY -0.00010 -0.00002 0.00002 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00025 0.00004 107 4YZ 0.00000 0.00000 0.00000 0.00038 -0.00007 108 9 C 1S -0.00033 -0.00012 0.00005 0.00000 0.00000 109 2S 0.00070 0.00015 -0.00025 0.00000 0.00000 110 2PX -0.00029 -0.00006 0.00017 0.00000 0.00000 111 2PY 0.00134 0.00019 -0.00040 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00449 0.00049 113 3S 0.00230 0.00101 0.00091 0.00000 0.00000 114 3PX -0.00046 -0.00002 -0.00007 0.00000 0.00000 115 3PY 0.00117 0.00059 0.00084 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00399 0.00040 117 4XX -0.00004 -0.00001 0.00000 0.00000 0.00000 118 4YY -0.00004 0.00001 0.00004 0.00000 0.00000 119 4ZZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 120 4XY 0.00013 0.00000 -0.00005 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00001 123 10 C 1S 0.00003 0.00008 0.00018 0.00000 0.00000 124 2S 0.00003 -0.00012 -0.00035 0.00000 0.00000 125 2PX 0.00057 0.00021 0.00021 0.00000 0.00000 126 2PY 0.00018 -0.00005 -0.00023 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00074 0.00024 128 3S -0.00136 -0.00026 -0.00081 0.00000 0.00000 129 3PX 0.00049 0.00018 0.00043 0.00000 0.00000 130 3PY -0.00070 -0.00015 -0.00049 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00099 -0.00003 132 4XX -0.00003 0.00000 0.00001 0.00000 0.00000 133 4YY 0.00005 0.00001 0.00001 0.00000 0.00000 134 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 135 4XY 0.00001 0.00001 -0.00001 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 -0.00029 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00002 0.00002 138 11 C 1S -0.00044 -0.00003 -0.00007 0.00000 0.00000 139 2S 0.00091 0.00000 0.00013 0.00000 0.00000 140 2PX -0.00044 -0.00012 -0.00017 0.00000 0.00000 141 2PY 0.00146 0.00042 0.00010 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00342 0.00039 143 3S 0.00519 0.00033 0.00078 0.00000 0.00000 144 3PX 0.00073 0.00014 0.00005 0.00000 0.00000 145 3PY 0.00199 0.00010 0.00002 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00271 0.00048 147 4XX -0.00003 -0.00001 0.00000 0.00000 0.00000 148 4YY -0.00003 0.00003 0.00000 0.00000 0.00000 149 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 150 4XY 0.00002 0.00000 0.00014 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00008 0.00001 152 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 153 12 H 1S 0.00006 -0.00006 0.00040 0.00000 0.00000 154 2S -0.00022 -0.00003 0.00064 0.00000 0.00000 155 13 H 1S 0.00007 0.00001 0.00002 0.00000 0.00000 156 2S 0.00022 0.00002 0.00003 0.00000 0.00000 157 14 C 1S 0.00019 -0.00001 -0.00007 0.00000 0.00000 158 2S -0.00040 0.00000 0.00014 0.00000 0.00000 159 2PX 0.00059 0.00015 -0.00008 0.00000 0.00000 160 2PY -0.00050 0.00000 0.00031 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00112 0.00005 162 3S -0.00083 -0.00010 0.00030 0.00000 0.00000 163 3PX 0.00042 -0.00001 -0.00032 0.00000 0.00000 164 3PY -0.00020 -0.00020 -0.00012 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00075 -0.00003 166 4XX -0.00003 0.00001 0.00002 0.00000 0.00000 167 4YY 0.00009 -0.00001 -0.00005 0.00000 0.00000 168 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00029 -0.00002 171 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00001 172 15 O 1S -0.00001 0.00004 0.00001 0.00000 0.00000 173 2S 0.00002 -0.00006 -0.00003 0.00000 0.00000 174 2PX -0.00002 -0.00003 -0.00009 0.00000 0.00000 175 2PY 0.00022 -0.00030 -0.00026 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00253 -0.00016 177 3S -0.00004 0.00000 0.00015 0.00000 0.00000 178 3PX -0.00004 -0.00003 -0.00007 0.00000 0.00000 179 3PY 0.00024 -0.00019 -0.00022 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00206 -0.00010 181 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 183 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 186 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 187 16 H 1S 0.00034 -0.00005 -0.00022 0.00000 0.00000 188 2S 0.00074 -0.00011 -0.00039 0.00000 0.00000 189 17 H 1S -0.00037 -0.00025 -0.00007 0.00000 0.00000 190 2S -0.00098 -0.00037 0.00006 0.00000 0.00000 191 18 H 1S -0.00248 -0.00012 -0.00086 0.00000 0.00000 192 2S -0.00415 -0.00042 -0.00009 0.00000 0.00000 193 19 H 1S -0.00530 0.00071 -0.00430 0.00000 0.00000 194 2S -0.00452 0.00113 -0.00677 0.00000 0.00000 195 20 H 1S 0.01646 -0.00608 0.00052 0.00000 0.00000 196 2S 0.01476 -0.00217 0.00047 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05286 17 2S -0.06360 0.32993 18 2PX 0.00154 0.00379 0.42185 19 2PY 0.00086 -0.00281 -0.00318 0.42684 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32475 21 3S -0.17395 0.26710 -0.00770 -0.00815 0.00000 22 3PX -0.00173 -0.01387 0.12422 -0.00892 0.00000 23 3PY -0.00172 0.01546 0.00199 0.13481 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.21927 25 4XX -0.01948 0.00095 -0.00281 0.01795 0.00000 26 4YY -0.01776 -0.00185 -0.00375 -0.01299 0.00000 27 4ZZ -0.01119 -0.01614 0.00078 -0.00002 0.00000 28 4XY 0.00227 -0.00399 0.01904 -0.00281 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00508 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00661 31 3 C 1S 0.01780 -0.03646 0.00132 0.08169 0.00000 32 2S -0.03676 0.06493 -0.00792 -0.17105 0.00000 33 2PX -0.00351 0.00575 0.01985 -0.00931 0.00000 34 2PY -0.08215 0.16648 -0.01313 -0.32005 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.24548 36 3S 0.01810 0.00468 0.04346 -0.08108 0.00000 37 3PX 0.01042 -0.00532 0.03823 0.04643 0.00000 38 3PY -0.01134 0.03686 -0.01869 -0.08441 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.16221 40 4XX 0.00331 -0.00774 0.00127 0.01247 0.00000 41 4YY -0.00635 0.01131 -0.00009 -0.00465 0.00000 42 4ZZ 0.00182 -0.00428 -0.00073 0.00592 0.00000 43 4XY -0.00036 0.00105 0.01359 -0.00313 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01289 46 4 C 1S -0.00335 0.00842 0.00551 -0.01382 0.00000 47 2S 0.00834 -0.01899 -0.01121 0.03561 0.00000 48 2PX -0.00978 0.02325 0.01456 -0.03338 0.00000 49 2PY 0.01253 -0.02954 -0.01041 0.04375 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00940 51 3S -0.00036 -0.01679 -0.07169 0.02431 0.00000 52 3PX 0.00744 -0.00523 0.04870 0.00680 0.00000 53 3PY -0.01712 0.02024 -0.01137 -0.05493 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01788 55 4XX 0.00106 -0.00203 0.00016 0.00335 0.00000 56 4YY -0.00179 0.00387 0.00053 -0.00984 0.00000 57 4ZZ 0.00003 0.00021 0.00005 0.00021 0.00000 58 4XY 0.00105 -0.00207 -0.00073 0.00594 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01054 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00673 61 5 C 1S -0.00328 0.00594 0.00787 -0.00310 0.00000 62 2S 0.00614 -0.01257 -0.01475 0.00752 0.00000 63 2PX -0.00682 0.01668 0.01161 -0.02380 0.00000 64 2PY 0.00475 -0.01144 -0.02731 -0.01739 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09982 66 3S 0.01850 -0.02909 -0.07314 0.00291 0.00000 67 3PX -0.01197 0.01642 -0.00644 -0.02978 0.00000 68 3PY 0.02100 -0.03044 -0.01930 -0.00493 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07087 70 4XX 0.00009 -0.00043 0.00062 0.00236 0.00000 71 4YY -0.00011 0.00020 -0.00128 -0.00228 0.00000 72 4ZZ -0.00029 0.00038 0.00046 0.00006 0.00000 73 4XY -0.00032 0.00090 0.00128 0.00072 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00110 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 76 6 C 1S -0.00317 0.00888 0.01476 0.00136 0.00000 77 2S 0.00881 -0.02099 -0.03915 -0.00613 0.00000 78 2PX -0.01472 0.03842 0.05174 0.01021 0.00000 79 2PY 0.00219 -0.00626 -0.01260 0.00474 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01321 81 3S -0.01438 0.00403 -0.03884 0.03779 0.00000 82 3PX 0.00224 0.00820 0.02070 -0.01837 0.00000 83 3PY 0.01196 -0.01850 -0.04172 0.00534 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02721 85 4XX -0.00203 0.00452 0.01113 0.00438 0.00000 86 4YY 0.00118 -0.00226 -0.00487 -0.00245 0.00000 87 4ZZ 0.00016 0.00004 -0.00046 -0.00020 0.00000 88 4XY -0.00086 0.00198 0.00269 0.00145 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00663 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00624 91 7 H 1S -0.00840 0.01954 0.03279 0.01555 0.00000 92 2S -0.01369 0.02866 0.06342 0.02561 0.00000 93 8 C 1S 0.00022 -0.00071 -0.00052 0.00108 0.00000 94 2S -0.00086 0.00166 -0.00025 -0.00158 0.00000 95 2PX 0.00198 -0.00574 -0.00722 0.00108 0.00000 96 2PY -0.00009 0.00130 0.00144 -0.00172 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00667 98 3S 0.01443 -0.02007 0.00742 0.00513 0.00000 99 3PX -0.00509 0.00555 -0.01197 -0.00568 0.00000 100 3PY -0.00380 0.00697 0.01372 0.01584 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00965 102 4XX 0.00017 -0.00019 0.00046 0.00071 0.00000 103 4YY 0.00011 -0.00016 -0.00026 -0.00057 0.00000 104 4ZZ 0.00001 -0.00013 -0.00033 0.00028 0.00000 105 4XY 0.00004 -0.00021 -0.00017 0.00044 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00384 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00504 108 9 C 1S -0.00001 0.00046 0.00053 -0.00004 0.00000 109 2S 0.00057 -0.00160 -0.00141 0.00009 0.00000 110 2PX -0.00061 0.00170 0.00097 -0.00194 0.00000 111 2PY 0.00014 -0.00060 -0.00119 -0.00058 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.06567 113 3S -0.00708 0.01051 0.00710 0.00473 0.00000 114 3PX 0.00348 -0.00519 0.00895 0.01882 0.00000 115 3PY -0.00534 0.00864 0.00153 0.00225 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.05828 117 4XX 0.00015 -0.00024 0.00019 0.00041 0.00000 118 4YY -0.00022 0.00038 0.00014 -0.00006 0.00000 119 4ZZ 0.00008 -0.00011 -0.00002 0.00004 0.00000 120 4XY 0.00004 -0.00016 -0.00045 -0.00042 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00089 123 10 C 1S -0.00120 0.00214 0.00067 -0.00444 0.00000 124 2S 0.00215 -0.00440 -0.00165 0.00764 0.00000 125 2PX -0.00326 0.00570 -0.00001 -0.01439 0.00000 126 2PY 0.00291 -0.00565 -0.00010 0.00940 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00179 128 3S 0.01506 -0.02540 0.00962 0.06586 0.00000 129 3PX -0.00518 0.00873 -0.00349 -0.01873 0.00000 130 3PY 0.00728 -0.01246 -0.00033 0.02538 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00141 132 4XX 0.00015 -0.00027 -0.00006 0.00089 0.00000 133 4YY -0.00031 0.00069 0.00036 -0.00119 0.00000 134 4ZZ -0.00011 0.00014 0.00001 -0.00040 0.00000 135 4XY 0.00005 -0.00026 -0.00021 0.00027 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00473 137 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00073 138 11 C 1S 0.00236 -0.00573 -0.00025 0.01076 0.00000 139 2S -0.00450 0.01075 0.00003 -0.02044 0.00000 140 2PX 0.00342 -0.00563 0.00331 0.01269 0.00000 141 2PY -0.00879 0.01899 0.00256 -0.03754 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06394 143 3S -0.02710 0.04935 0.00387 -0.11570 0.00000 144 3PX -0.00895 0.01330 -0.01086 -0.03527 0.00000 145 3PY -0.00734 0.01517 0.01317 -0.03382 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05463 147 4XX 0.00018 -0.00056 -0.00004 0.00066 0.00000 148 4YY 0.00004 -0.00009 0.00007 0.00055 0.00000 149 4ZZ 0.00022 -0.00052 -0.00010 0.00078 0.00000 150 4XY -0.00074 0.00149 0.00045 -0.00260 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00110 152 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00077 153 12 H 1S -0.00196 0.00338 0.00006 -0.00711 0.00000 154 2S -0.00315 0.00476 0.00220 -0.01071 0.00000 155 13 H 1S -0.00144 0.00303 0.00043 -0.00563 0.00000 156 2S -0.00153 0.00369 0.00111 -0.00860 0.00000 157 14 C 1S -0.00004 -0.00012 -0.00041 -0.00060 0.00000 158 2S 0.00004 0.00007 0.00101 0.00146 0.00000 159 2PX 0.00018 -0.00023 -0.00130 -0.00080 0.00000 160 2PY -0.00046 0.00119 0.00113 -0.00041 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.01922 162 3S -0.00184 0.00332 -0.00430 -0.00832 0.00000 163 3PX 0.00117 -0.00222 0.00015 -0.00022 0.00000 164 3PY -0.00018 0.00052 -0.00159 -0.00823 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.01492 166 4XX -0.00009 0.00019 -0.00007 -0.00035 0.00000 167 4YY 0.00004 -0.00017 -0.00027 -0.00023 0.00000 168 4ZZ -0.00001 -0.00003 -0.00001 0.00008 0.00000 169 4XY -0.00004 0.00002 0.00002 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00452 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00047 172 15 O 1S 0.00003 -0.00014 -0.00007 -0.00003 0.00000 173 2S -0.00007 0.00035 -0.00024 -0.00100 0.00000 174 2PX 0.00012 -0.00007 0.00049 0.00049 0.00000 175 2PY -0.00009 -0.00097 -0.00098 -0.00036 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03877 177 3S -0.00030 0.00085 0.00202 0.00530 0.00000 178 3PX 0.00002 0.00009 -0.00039 -0.00156 0.00000 179 3PY 0.00006 -0.00093 -0.00071 0.00011 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03270 181 4XX 0.00001 -0.00002 -0.00007 -0.00021 0.00000 182 4YY 0.00001 -0.00001 -0.00019 -0.00045 0.00000 183 4ZZ -0.00002 -0.00001 -0.00017 -0.00036 0.00000 184 4XY 0.00002 0.00001 0.00004 0.00005 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00096 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 187 16 H 1S 0.00025 -0.00082 -0.00075 -0.00017 0.00000 188 2S 0.00037 -0.00110 -0.00102 -0.00335 0.00000 189 17 H 1S 0.00096 -0.00236 -0.00146 0.00149 0.00000 190 2S 0.00210 -0.00379 0.00226 0.00339 0.00000 191 18 H 1S 0.01289 -0.02769 0.02129 0.04163 0.00000 192 2S 0.01762 -0.03207 0.04897 0.08765 0.00000 193 19 H 1S -0.06071 0.11542 -0.22803 0.14281 0.00000 194 2S -0.01487 0.02843 -0.20198 0.12194 0.00000 195 20 H 1S 0.01264 -0.02713 -0.02880 -0.03960 0.00000 196 2S 0.01612 -0.02922 -0.05164 -0.07949 0.00000 21 22 23 24 25 21 3S 0.25312 22 3PX -0.01027 0.03913 23 3PY 0.00211 -0.00285 0.05197 24 3PZ 0.00000 0.00000 0.00000 0.15019 25 4XX 0.00197 -0.00132 0.00451 0.00000 0.00135 26 4YY -0.00200 -0.00080 -0.00322 0.00000 -0.00060 27 4ZZ -0.01178 0.00102 -0.00071 0.00000 0.00002 28 4XY -0.00468 0.00562 -0.00132 0.00000 -0.00036 29 4XZ 0.00000 0.00000 0.00000 0.00304 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00451 0.00000 31 3 C 1S 0.00776 0.00710 0.00954 0.00000 0.00326 32 2S 0.01943 -0.00321 -0.03732 0.00000 -0.00787 33 2PX 0.00733 0.00928 0.01381 0.00000 -0.00123 34 2PY 0.15919 -0.00426 -0.09775 0.00000 -0.01250 35 2PZ 0.00000 0.00000 0.00000 0.16281 0.00000 36 3S -0.05730 0.00693 0.00525 0.00000 -0.00608 37 3PX -0.01456 0.00893 0.02588 0.00000 0.00141 38 3PY 0.02856 -0.00502 -0.02158 0.00000 -0.00401 39 3PZ 0.00000 0.00000 0.00000 0.10873 0.00000 40 4XX -0.00907 0.00047 0.00437 0.00000 0.00048 41 4YY 0.01165 -0.00044 -0.00188 0.00000 -0.00008 42 4ZZ -0.00191 -0.00015 0.00112 0.00000 0.00027 43 4XY -0.00108 0.00375 -0.00096 0.00000 -0.00018 44 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00909 0.00000 46 4 C 1S -0.00460 -0.00485 -0.00273 0.00000 -0.00012 47 2S -0.00287 0.00439 0.01145 0.00000 0.00069 48 2PX 0.01668 0.00563 -0.01149 0.00000 -0.00109 49 2PY -0.09694 -0.00360 0.05054 0.00000 0.00058 50 2PZ 0.00000 0.00000 0.00000 -0.02383 0.00000 51 3S 0.00258 -0.00981 0.01155 0.00000 -0.00002 52 3PX -0.01459 0.01382 0.00998 0.00000 -0.00043 53 3PY 0.02073 0.00132 -0.01902 0.00000 -0.00277 54 3PZ 0.00000 0.00000 0.00000 -0.02246 0.00000 55 4XX -0.00516 -0.00049 0.00226 0.00000 0.00012 56 4YY 0.00500 0.00021 -0.00392 0.00000 -0.00039 57 4ZZ 0.00004 -0.00020 -0.00003 0.00000 0.00003 58 4XY -0.00085 -0.00009 0.00076 0.00000 0.00025 59 4XZ 0.00000 0.00000 0.00000 -0.00734 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00485 0.00000 61 5 C 1S 0.02282 0.00841 -0.00602 0.00000 0.00006 62 2S -0.03520 -0.01198 0.00910 0.00000 -0.00031 63 2PX 0.02742 -0.01031 -0.00854 0.00000 -0.00091 64 2PY -0.00342 -0.00165 -0.01679 0.00000 -0.00189 65 2PZ 0.00000 0.00000 0.00000 -0.07797 0.00000 66 3S -0.05698 -0.02976 0.00266 0.00000 -0.00024 67 3PX 0.02704 -0.00187 -0.01293 0.00000 -0.00256 68 3PY -0.04206 -0.00649 0.00333 0.00000 0.00034 69 3PZ 0.00000 0.00000 0.00000 -0.05427 0.00000 70 4XX -0.00138 0.00020 0.00189 0.00000 0.00009 71 4YY 0.00247 0.00003 -0.00233 0.00000 0.00007 72 4ZZ 0.00117 0.00040 -0.00015 0.00000 -0.00002 73 4XY 0.00188 0.00123 0.00103 0.00000 -0.00030 74 4XZ 0.00000 0.00000 0.00000 0.00018 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 76 6 C 1S -0.01010 -0.00275 0.00988 0.00000 -0.00199 77 2S -0.00066 -0.00578 -0.01586 0.00000 0.00437 78 2PX 0.04866 0.02322 0.04255 0.00000 -0.01045 79 2PY 0.00608 -0.00156 0.00380 0.00000 0.00411 80 2PZ 0.00000 0.00000 0.00000 -0.02394 0.00000 81 3S 0.04269 -0.00204 -0.00650 0.00000 0.00391 82 3PX 0.01059 0.00689 0.00589 0.00000 -0.00314 83 3PY -0.02083 -0.01240 0.00554 0.00000 0.00195 84 3PZ 0.00000 0.00000 0.00000 -0.02840 0.00000 85 4XX 0.00476 0.00339 0.00190 0.00000 0.00026 86 4YY -0.00359 -0.00164 -0.00029 0.00000 -0.00038 87 4ZZ -0.00034 -0.00032 0.00034 0.00000 -0.00019 88 4XY 0.00288 0.00172 0.00205 0.00000 -0.00032 89 4XZ 0.00000 0.00000 0.00000 -0.00407 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00441 0.00000 91 7 H 1S 0.03529 0.01749 0.02265 0.00000 -0.00244 92 2S 0.03532 0.02500 0.02683 0.00000 -0.00271 93 8 C 1S -0.00125 0.00185 -0.00020 0.00000 -0.00030 94 2S 0.00192 -0.00397 0.00089 0.00000 0.00060 95 2PX 0.00369 0.01258 -0.00281 0.00000 -0.00037 96 2PY -0.00697 -0.01033 0.00686 0.00000 0.00081 97 2PZ 0.00000 0.00000 0.00000 0.00729 0.00000 98 3S -0.02675 -0.00290 0.00328 0.00000 0.00362 99 3PX 0.01037 0.00190 -0.00534 0.00000 -0.00124 100 3PY 0.00208 -0.00057 0.01319 0.00000 0.00032 101 3PZ 0.00000 0.00000 0.00000 0.00230 0.00000 102 4XX -0.00097 -0.00012 0.00078 0.00000 0.00008 103 4YY 0.00047 0.00027 -0.00056 0.00000 -0.00011 104 4ZZ -0.00006 0.00007 -0.00005 0.00000 -0.00001 105 4XY 0.00069 0.00057 -0.00014 0.00000 0.00005 106 4XZ 0.00000 0.00000 0.00000 0.00290 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00423 0.00000 108 9 C 1S -0.00558 -0.00234 0.00241 0.00000 0.00012 109 2S 0.00753 0.00298 -0.00391 0.00000 -0.00019 110 2PX -0.00539 0.00322 0.00301 0.00000 -0.00013 111 2PY -0.00022 0.00488 -0.00302 0.00000 -0.00054 112 2PZ 0.00000 0.00000 0.00000 0.06011 0.00000 113 3S 0.00946 0.00407 0.00812 0.00000 -0.00129 114 3PX -0.00255 0.00420 0.00809 0.00000 0.00064 115 3PY 0.01057 0.00111 0.00177 0.00000 -0.00104 116 3PZ 0.00000 0.00000 0.00000 0.05086 0.00000 117 4XX -0.00175 -0.00030 0.00092 0.00000 0.00002 118 4YY 0.00102 0.00010 -0.00031 0.00000 0.00000 119 4ZZ -0.00033 -0.00008 0.00008 0.00000 0.00001 120 4XY 0.00057 0.00033 -0.00046 0.00000 -0.00003 121 4XZ 0.00000 0.00000 0.00000 0.00109 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00021 0.00000 123 10 C 1S 0.01549 0.00316 -0.00751 0.00000 -0.00015 124 2S -0.02647 -0.00520 0.01281 0.00000 0.00022 125 2PX 0.04857 0.00526 -0.02364 0.00000 -0.00033 126 2PY -0.02524 -0.00581 0.01337 0.00000 0.00026 127 2PZ 0.00000 0.00000 0.00000 -0.00360 0.00000 128 3S -0.04021 -0.00029 0.03103 0.00000 0.00217 129 3PX 0.02714 0.00058 -0.01350 0.00000 -0.00070 130 3PY -0.01505 -0.00115 0.01029 0.00000 0.00103 131 3PZ 0.00000 0.00000 0.00000 -0.00251 0.00000 132 4XX -0.00083 -0.00034 0.00057 0.00000 0.00003 133 4YY 0.00259 0.00055 -0.00139 0.00000 -0.00005 134 4ZZ 0.00079 0.00022 -0.00042 0.00000 -0.00002 135 4XY 0.00053 0.00018 -0.00028 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00424 0.00000 137 4YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 138 11 C 1S -0.01004 0.00298 0.00635 0.00000 0.00034 139 2S 0.02060 -0.00529 -0.01324 0.00000 -0.00068 140 2PX -0.04244 -0.00174 0.02359 0.00000 0.00035 141 2PY 0.08845 0.00989 -0.04345 0.00000 -0.00102 142 2PZ 0.00000 0.00000 0.00000 -0.05951 0.00000 143 3S 0.07433 -0.00073 -0.05473 0.00000 -0.00436 144 3PX 0.00427 -0.00296 -0.00783 0.00000 -0.00104 145 3PY 0.04159 0.00777 -0.02585 0.00000 -0.00122 146 3PZ 0.00000 0.00000 0.00000 -0.04855 0.00000 147 4XX -0.00262 -0.00051 0.00105 0.00000 0.00001 148 4YY 0.00233 0.00058 -0.00079 0.00000 0.00002 149 4ZZ -0.00107 0.00021 0.00065 0.00000 0.00002 150 4XY 0.00293 0.00021 -0.00169 0.00000 -0.00009 151 4XZ 0.00000 0.00000 0.00000 -0.00083 0.00000 152 4YZ 0.00000 0.00000 0.00000 -0.00104 0.00000 153 12 H 1S 0.00601 -0.00323 -0.00604 0.00000 -0.00029 154 2S 0.00440 -0.00069 -0.00575 0.00000 -0.00040 155 13 H 1S 0.01045 0.00265 -0.00628 0.00000 -0.00020 156 2S 0.01926 0.00426 -0.01146 0.00000 -0.00031 157 14 C 1S 0.00400 0.00041 -0.00207 0.00000 -0.00007 158 2S -0.00586 -0.00009 0.00392 0.00000 0.00013 159 2PX -0.00201 0.00040 0.00233 0.00000 0.00001 160 2PY -0.00124 0.00147 0.00266 0.00000 0.00008 161 2PZ 0.00000 0.00000 0.00000 0.01534 0.00000 162 3S -0.00755 -0.00386 0.00130 0.00000 -0.00009 163 3PX -0.00516 0.00129 0.00229 0.00000 0.00010 164 3PY -0.00220 -0.00003 -0.00324 0.00000 -0.00007 165 3PZ 0.00000 0.00000 0.00000 0.01159 0.00000 166 4XX -0.00011 -0.00018 0.00051 0.00000 0.00002 167 4YY 0.00046 0.00017 -0.00102 0.00000 -0.00005 168 4ZZ 0.00009 -0.00004 -0.00006 0.00000 0.00000 169 4XY 0.00035 -0.00011 -0.00048 0.00000 -0.00001 170 4XZ 0.00000 0.00000 0.00000 -0.00399 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00050 0.00000 172 15 O 1S -0.00019 0.00081 0.00050 0.00000 0.00002 173 2S -0.00201 -0.00199 -0.00023 0.00000 -0.00003 174 2PX -0.00010 -0.00188 0.00049 0.00000 -0.00003 175 2PY 0.01182 0.00090 -0.01541 0.00000 -0.00043 176 2PZ 0.00000 0.00000 0.00000 -0.03422 0.00000 177 3S 0.00682 -0.00227 -0.00289 0.00000 -0.00008 178 3PX -0.00273 -0.00133 0.00141 0.00000 0.00000 179 3PY 0.00697 0.00061 -0.00991 0.00000 -0.00027 180 3PZ 0.00000 0.00000 0.00000 -0.02840 0.00000 181 4XX -0.00036 0.00014 0.00008 0.00000 0.00000 182 4YY -0.00053 -0.00003 0.00028 0.00000 0.00000 183 4ZZ -0.00023 -0.00006 -0.00002 0.00000 0.00000 184 4XY -0.00045 -0.00003 0.00054 0.00000 0.00002 185 4XZ 0.00000 0.00000 0.00000 0.00089 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 187 16 H 1S 0.00093 -0.00024 -0.00352 0.00000 -0.00015 188 2S 0.00385 0.00101 -0.00803 0.00000 -0.00035 189 17 H 1S 0.00059 0.00321 0.00140 0.00000 0.00044 190 2S 0.00006 0.00453 0.00053 0.00000 0.00044 191 18 H 1S -0.04835 0.00403 0.01131 0.00000 0.00147 192 2S -0.04720 0.01218 0.02596 0.00000 0.00338 193 19 H 1S 0.10060 -0.07497 0.04855 0.00000 0.00892 194 2S 0.02699 -0.06303 0.03655 0.00000 0.00805 195 20 H 1S -0.05502 -0.01108 -0.00763 0.00000 -0.00478 196 2S -0.04685 -0.01495 -0.01835 0.00000 -0.00692 26 27 28 29 30 26 4YY 0.00098 27 4ZZ 0.00019 0.00092 28 4XY 0.00008 0.00023 0.00163 29 4XZ 0.00000 0.00000 0.00000 0.00036 30 4YZ 0.00000 0.00000 0.00000 0.00022 0.00062 31 3 C 1S -0.00644 0.00189 -0.00057 0.00000 0.00000 32 2S 0.01151 -0.00437 0.00077 0.00000 0.00000 33 2PX 0.00122 -0.00062 -0.01372 0.00000 0.00000 34 2PY 0.00615 -0.00684 -0.00035 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00101 -0.01329 36 3S 0.00944 -0.00135 0.00172 0.00000 0.00000 37 3PX -0.00130 0.00016 -0.00436 0.00000 0.00000 38 3PY 0.00201 -0.00148 -0.00020 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00136 -0.00948 40 4XX -0.00015 0.00030 0.00024 0.00000 0.00000 41 4YY -0.00004 -0.00047 -0.00010 0.00000 0.00000 42 4ZZ -0.00045 0.00028 -0.00005 0.00000 0.00000 43 4XY -0.00003 -0.00002 0.00129 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00025 45 4YZ 0.00000 0.00000 0.00000 0.00025 -0.00009 46 4 C 1S -0.00059 0.00001 0.00206 0.00000 0.00000 47 2S 0.00130 0.00022 -0.00433 0.00000 0.00000 48 2PX -0.00306 -0.00027 0.00824 0.00000 0.00000 49 2PY 0.00307 -0.00005 -0.00640 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00258 -0.00841 51 3S 0.00167 0.00037 -0.00666 0.00000 0.00000 52 3PX -0.00064 0.00044 0.00250 0.00000 0.00000 53 3PY 0.00197 -0.00107 -0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00189 -0.00503 55 4XX 0.00010 0.00005 0.00017 0.00000 0.00000 56 4YY 0.00013 -0.00014 0.00005 0.00000 0.00000 57 4ZZ -0.00012 0.00003 0.00015 0.00000 0.00000 58 4XY -0.00034 0.00011 0.00031 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00005 0.00040 60 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00033 61 5 C 1S -0.00020 -0.00036 -0.00027 0.00000 0.00000 62 2S 0.00041 0.00050 0.00077 0.00000 0.00000 63 2PX 0.00067 0.00015 -0.00128 0.00000 0.00000 64 2PY 0.00200 0.00002 -0.00084 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00053 -0.00036 66 3S 0.00143 0.00102 0.00104 0.00000 0.00000 67 3PX 0.00137 -0.00026 0.00075 0.00000 0.00000 68 3PY 0.00151 0.00074 -0.00371 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00010 -0.00037 70 4XX 0.00004 -0.00001 -0.00030 0.00000 0.00000 71 4YY -0.00011 -0.00002 0.00008 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 73 4XY 0.00008 0.00001 0.00026 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00019 75 4YZ 0.00000 0.00000 0.00000 0.00043 0.00051 76 6 C 1S 0.00110 0.00016 0.00092 0.00000 0.00000 77 2S -0.00205 0.00000 -0.00231 0.00000 0.00000 78 2PX 0.00418 0.00040 0.00335 0.00000 0.00000 79 2PY -0.00202 0.00003 -0.00215 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00896 0.00892 81 3S -0.00346 -0.00036 -0.00077 0.00000 0.00000 82 3PX 0.00153 0.00015 0.00070 0.00000 0.00000 83 3PY -0.00007 0.00044 -0.00319 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00594 0.00676 85 4XX -0.00037 -0.00018 0.00032 0.00000 0.00000 86 4YY 0.00041 0.00010 0.00006 0.00000 0.00000 87 4ZZ 0.00010 0.00004 0.00000 0.00000 0.00000 88 4XY -0.00003 -0.00002 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00038 -0.00018 90 4YZ 0.00000 0.00000 0.00000 0.00019 0.00016 91 7 H 1S 0.00006 -0.00011 0.00105 0.00000 0.00000 92 2S -0.00030 -0.00041 0.00275 0.00000 0.00000 93 8 C 1S 0.00012 -0.00007 0.00033 0.00000 0.00000 94 2S -0.00018 0.00007 -0.00066 0.00000 0.00000 95 2PX 0.00015 -0.00023 0.00093 0.00000 0.00000 96 2PY -0.00025 0.00023 -0.00082 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00221 -0.00263 98 3S -0.00110 0.00032 -0.00422 0.00000 0.00000 99 3PX 0.00041 -0.00018 0.00186 0.00000 0.00000 100 3PY -0.00036 -0.00001 -0.00019 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00184 -0.00188 102 4XX -0.00008 0.00001 0.00007 0.00000 0.00000 103 4YY 0.00008 0.00000 -0.00002 0.00000 0.00000 104 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 105 4XY -0.00004 -0.00002 0.00002 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 107 4YZ 0.00000 0.00000 0.00000 0.00005 0.00006 108 9 C 1S -0.00017 0.00007 0.00004 0.00000 0.00000 109 2S 0.00031 -0.00008 -0.00017 0.00000 0.00000 110 2PX -0.00018 0.00004 0.00044 0.00000 0.00000 111 2PY 0.00024 -0.00008 0.00014 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00046 -0.00025 113 3S 0.00069 -0.00029 0.00074 0.00000 0.00000 114 3PX -0.00044 0.00026 -0.00020 0.00000 0.00000 115 3PY 0.00027 -0.00011 0.00078 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00054 -0.00084 117 4XX -0.00001 0.00001 -0.00003 0.00000 0.00000 118 4YY -0.00001 -0.00001 0.00003 0.00000 0.00000 119 4ZZ -0.00001 0.00001 -0.00001 0.00000 0.00000 120 4XY 0.00002 -0.00001 0.00003 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00016 122 4YZ 0.00000 0.00000 0.00000 -0.00014 -0.00020 123 10 C 1S -0.00001 -0.00011 0.00028 0.00000 0.00000 124 2S 0.00018 0.00013 -0.00065 0.00000 0.00000 125 2PX 0.00006 -0.00029 0.00082 0.00000 0.00000 126 2PY 0.00017 0.00018 -0.00086 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00210 0.00428 128 3S -0.00057 0.00093 -0.00148 0.00000 0.00000 129 3PX 0.00006 -0.00025 0.00061 0.00000 0.00000 130 3PY -0.00033 0.00044 -0.00083 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00201 0.00391 132 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 133 4YY -0.00004 -0.00001 0.00013 0.00000 0.00000 134 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 135 4XY 0.00004 -0.00001 -0.00006 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00009 137 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 138 11 C 1S 0.00032 0.00002 -0.00046 0.00000 0.00000 139 2S -0.00067 -0.00010 0.00075 0.00000 0.00000 140 2PX -0.00015 0.00043 0.00001 0.00000 0.00000 141 2PY -0.00093 -0.00018 0.00252 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00068 0.00140 143 3S 0.00069 -0.00157 0.00305 0.00000 0.00000 144 3PX 0.00050 -0.00049 0.00071 0.00000 0.00000 145 3PY 0.00000 -0.00045 0.00230 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00035 0.00127 147 4XX 0.00004 0.00000 -0.00005 0.00000 0.00000 148 4YY -0.00002 0.00001 -0.00001 0.00000 0.00000 149 4ZZ 0.00004 0.00001 -0.00005 0.00000 0.00000 150 4XY -0.00007 -0.00005 0.00027 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00007 0.00019 152 4YZ 0.00000 0.00000 0.00000 -0.00017 -0.00040 153 12 H 1S 0.00002 -0.00028 0.00015 0.00000 0.00000 154 2S 0.00017 -0.00039 0.00107 0.00000 0.00000 155 13 H 1S -0.00011 -0.00006 0.00057 0.00000 0.00000 156 2S -0.00022 -0.00006 0.00086 0.00000 0.00000 157 14 C 1S 0.00008 -0.00004 0.00004 0.00000 0.00000 158 2S -0.00011 0.00004 -0.00010 0.00000 0.00000 159 2PX -0.00009 0.00002 0.00010 0.00000 0.00000 160 2PY -0.00018 0.00003 0.00011 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 162 3S 0.00000 -0.00004 -0.00006 0.00000 0.00000 163 3PX 0.00002 0.00001 -0.00015 0.00000 0.00000 164 3PY 0.00005 -0.00009 -0.00007 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00013 -0.00007 166 4XX -0.00002 0.00001 0.00001 0.00000 0.00000 167 4YY 0.00004 -0.00002 -0.00001 0.00000 0.00000 168 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 171 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 172 15 O 1S 0.00000 -0.00001 0.00001 0.00000 0.00000 173 2S -0.00003 0.00003 -0.00005 0.00000 0.00000 174 2PX 0.00010 0.00005 0.00003 0.00000 0.00000 175 2PY 0.00039 -0.00020 -0.00025 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00026 0.00025 177 3S -0.00001 0.00006 0.00010 0.00000 0.00000 178 3PX 0.00004 0.00003 0.00001 0.00000 0.00000 179 3PY 0.00027 -0.00014 -0.00021 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00013 0.00016 181 4XX -0.00001 0.00000 -0.00001 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 184 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 186 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 187 16 H 1S 0.00017 -0.00005 -0.00009 0.00000 0.00000 188 2S 0.00030 -0.00012 -0.00002 0.00000 0.00000 189 17 H 1S -0.00026 -0.00005 0.00021 0.00000 0.00000 190 2S -0.00034 -0.00005 0.00037 0.00000 0.00000 191 18 H 1S 0.00135 0.00075 0.00939 0.00000 0.00000 192 2S -0.00203 0.00130 0.00887 0.00000 0.00000 193 19 H 1S -0.00312 -0.00609 -0.01417 0.00000 0.00000 194 2S -0.00274 -0.00217 -0.01266 0.00000 0.00000 195 20 H 1S 0.00748 0.00071 0.00526 0.00000 0.00000 196 2S 0.00781 0.00112 0.00250 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05291 32 2S -0.06302 0.32792 33 2PX 0.00110 0.00002 0.41742 34 2PY 0.00005 0.00723 0.00284 0.42821 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33438 36 3S -0.17958 0.27530 0.05892 -0.09120 0.00000 37 3PX -0.00330 -0.01411 0.16107 -0.04642 0.00000 38 3PY 0.00433 -0.01660 -0.00238 0.12721 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.23082 40 4XX -0.01986 0.00124 -0.00517 -0.01810 0.00000 41 4YY -0.01769 -0.00173 -0.00036 0.01155 0.00000 42 4ZZ -0.01124 -0.01606 0.00003 0.00103 0.00000 43 4XY -0.00200 0.00356 -0.01965 0.00163 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00567 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00611 46 4 C 1S 0.01622 -0.03255 -0.06588 0.04120 0.00000 47 2S -0.03271 0.05758 0.13402 -0.08801 0.00000 48 2PX 0.06658 -0.13419 -0.22514 0.15816 0.00000 49 2PY -0.04165 0.07817 0.15290 -0.08584 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.17328 51 3S 0.01035 0.01414 0.12897 -0.03608 0.00000 52 3PX 0.00229 -0.01175 -0.00481 0.00088 0.00000 53 3PY 0.00382 0.01421 -0.01134 0.06619 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09841 55 4XX -0.00416 0.00637 -0.00524 -0.00789 0.00000 56 4YY 0.00020 -0.00126 0.00062 0.01247 0.00000 57 4ZZ 0.00177 -0.00414 -0.00542 0.00272 0.00000 58 4XY 0.00532 -0.01045 -0.01067 0.00041 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01072 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00773 61 5 C 1S -0.00344 0.00849 0.01486 -0.00359 0.00000 62 2S 0.00826 -0.01855 -0.03308 0.00768 0.00000 63 2PX -0.01625 0.03795 0.05526 -0.01589 0.00000 64 2PY -0.00243 0.00780 0.00807 0.00400 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01514 66 3S 0.00288 -0.02374 -0.09623 0.01343 0.00000 67 3PX 0.00576 0.00221 -0.00754 0.03638 0.00000 68 3PY -0.01616 0.02930 0.09617 -0.03270 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01091 70 4XX -0.00153 0.00303 0.00901 -0.00437 0.00000 71 4YY 0.00101 -0.00169 -0.00481 0.00259 0.00000 72 4ZZ -0.00003 0.00036 0.00039 -0.00036 0.00000 73 4XY 0.00089 -0.00193 -0.00367 0.00235 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00527 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00773 76 6 C 1S -0.00318 0.00511 0.00675 0.00446 0.00000 77 2S 0.00508 -0.00999 -0.01344 -0.00919 0.00000 78 2PX -0.00739 0.01497 0.01290 0.02233 0.00000 79 2PY -0.00328 0.00652 0.02532 -0.01777 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13398 81 3S 0.02916 -0.04269 -0.07506 -0.01652 0.00000 82 3PX -0.01445 0.02027 0.01874 0.01159 0.00000 83 3PY -0.00734 0.01109 0.03193 -0.02178 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11099 85 4XX 0.00019 -0.00070 0.00069 -0.00204 0.00000 86 4YY -0.00018 0.00049 -0.00094 0.00219 0.00000 87 4ZZ -0.00043 0.00052 0.00025 0.00018 0.00000 88 4XY 0.00032 -0.00089 -0.00122 0.00134 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00033 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 91 7 H 1S -0.00070 0.00109 0.00436 0.00088 0.00000 92 2S 0.00332 -0.00603 -0.00566 0.00327 0.00000 93 8 C 1S 0.00183 -0.00414 -0.00846 0.00382 0.00000 94 2S -0.00408 0.00847 0.01659 -0.00861 0.00000 95 2PX 0.00842 -0.01710 -0.03085 0.01771 0.00000 96 2PY -0.00361 0.00816 0.01691 -0.00714 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.02483 98 3S -0.01748 0.03277 0.10592 -0.05213 0.00000 99 3PX 0.00876 -0.01717 -0.05700 0.02725 0.00000 100 3PY -0.00355 0.00515 0.01577 -0.01841 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.01461 102 4XX 0.00063 -0.00138 -0.00221 0.00061 0.00000 103 4YY -0.00029 0.00053 0.00099 0.00005 0.00000 104 4ZZ 0.00007 -0.00025 -0.00046 -0.00004 0.00000 105 4XY 0.00039 -0.00087 -0.00116 0.00043 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 107 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00175 108 9 C 1S 0.00020 -0.00054 -0.00171 -0.00003 0.00000 109 2S -0.00047 0.00092 0.00512 -0.00068 0.00000 110 2PX 0.00081 -0.00044 -0.00897 0.00275 0.00000 111 2PY -0.00144 0.00256 0.00230 -0.00220 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00793 113 3S -0.00191 0.00179 -0.00779 0.00382 0.00000 114 3PX -0.00047 0.00007 0.01780 -0.02496 0.00000 115 3PY 0.00202 -0.00406 -0.01318 0.00605 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.02081 117 4XX -0.00033 0.00065 0.00057 -0.00081 0.00000 118 4YY 0.00015 -0.00024 -0.00029 0.00018 0.00000 119 4ZZ -0.00003 0.00003 0.00022 -0.00018 0.00000 120 4XY 0.00033 -0.00065 -0.00103 0.00111 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00263 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 123 10 C 1S 0.00238 -0.00454 -0.00553 0.00784 0.00000 124 2S -0.00584 0.01099 0.01297 -0.01501 0.00000 125 2PX 0.00865 -0.01716 -0.01808 0.02650 0.00000 126 2PY -0.00600 0.01117 0.01658 -0.01576 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06573 128 3S -0.00909 0.01828 0.05307 -0.09524 0.00000 129 3PX 0.00775 -0.01577 -0.01841 0.03407 0.00000 130 3PY -0.00124 0.00288 0.02180 -0.03506 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06235 132 4XX 0.00003 -0.00021 0.00072 -0.00061 0.00000 133 4YY 0.00067 -0.00120 -0.00225 0.00169 0.00000 134 4ZZ 0.00001 -0.00008 0.00010 0.00052 0.00000 135 4XY -0.00021 0.00034 0.00106 -0.00037 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00162 137 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 138 11 C 1S -0.00439 0.00903 0.00657 -0.01537 0.00000 139 2S 0.00909 -0.01916 -0.01087 0.02985 0.00000 140 2PX -0.00906 0.01901 0.00123 -0.02545 0.00000 141 2PY 0.01371 -0.02531 -0.03939 0.04414 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01830 143 3S 0.01782 -0.02861 -0.06976 0.15569 0.00000 144 3PX -0.00145 0.00283 -0.03711 0.04560 0.00000 145 3PY 0.00312 -0.00267 -0.03844 0.03612 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02176 147 4XX -0.00024 0.00055 0.00022 -0.00052 0.00000 148 4YY -0.00013 0.00059 0.00156 -0.00173 0.00000 149 4ZZ -0.00030 0.00062 0.00084 -0.00107 0.00000 150 4XY 0.00226 -0.00463 -0.00715 0.00712 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00333 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00750 153 12 H 1S 0.00688 -0.01543 -0.00885 0.02235 0.00000 154 2S 0.00473 -0.01146 -0.03530 0.02840 0.00000 155 13 H 1S 0.00257 -0.00468 -0.00983 0.00734 0.00000 156 2S 0.00521 -0.00938 -0.01454 0.01231 0.00000 157 14 C 1S 0.00037 -0.00090 -0.00083 0.00131 0.00000 158 2S -0.00104 0.00229 0.00232 -0.00321 0.00000 159 2PX 0.00093 -0.00305 -0.00098 0.00220 0.00000 160 2PY -0.00009 0.00050 -0.00118 -0.00021 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00947 162 3S -0.00075 0.00312 -0.00743 0.00924 0.00000 163 3PX -0.00075 0.00058 0.00476 -0.00075 0.00000 164 3PY -0.00067 0.00201 -0.00134 0.00765 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00468 166 4XX 0.00015 -0.00036 -0.00040 0.00067 0.00000 167 4YY -0.00005 0.00017 -0.00006 0.00020 0.00000 168 4ZZ -0.00005 0.00005 0.00009 -0.00013 0.00000 169 4XY -0.00002 0.00000 0.00032 -0.00005 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00064 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 172 15 O 1S 0.00003 0.00003 -0.00026 0.00016 0.00000 173 2S -0.00014 0.00002 0.00081 0.00070 0.00000 174 2PX -0.00010 0.00046 -0.00146 -0.00019 0.00000 175 2PY -0.00098 0.00313 0.00418 -0.00149 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00782 177 3S 0.00061 -0.00131 0.00010 -0.00543 0.00000 178 3PX -0.00014 0.00045 -0.00162 0.00191 0.00000 179 3PY -0.00088 0.00231 0.00401 -0.00159 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00638 181 4XX -0.00007 0.00015 0.00026 0.00007 0.00000 182 4YY 0.00004 -0.00010 -0.00028 0.00061 0.00000 183 4ZZ -0.00002 0.00004 0.00000 0.00039 0.00000 184 4XY 0.00002 -0.00009 -0.00001 -0.00004 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 187 16 H 1S -0.00037 0.00088 0.00133 -0.00019 0.00000 188 2S -0.00030 0.00089 0.00053 0.00305 0.00000 189 17 H 1S 0.00331 -0.00672 -0.01078 0.00535 0.00000 190 2S 0.00429 -0.00879 -0.01316 0.00570 0.00000 191 18 H 1S -0.06057 0.11511 -0.23509 -0.12833 0.00000 192 2S -0.01418 0.02671 -0.20210 -0.12026 0.00000 193 19 H 1S 0.01315 -0.02823 0.01735 -0.04215 0.00000 194 2S 0.01766 -0.03254 0.03614 -0.07702 0.00000 195 20 H 1S -0.00815 0.01907 0.00307 0.03400 0.00000 196 2S -0.01374 0.02946 0.01417 0.06381 0.00000 36 37 38 39 40 36 3S 0.33723 37 3PX 0.04910 0.08306 38 3PY -0.03738 -0.01421 0.04824 39 3PZ 0.00000 0.00000 0.00000 0.16106 40 4XX 0.00570 0.00017 -0.00420 0.00000 0.00139 41 4YY -0.00507 -0.00168 0.00219 0.00000 -0.00059 42 4ZZ -0.01243 0.00055 0.00122 0.00000 -0.00003 43 4XY 0.00304 -0.00610 0.00041 0.00000 0.00033 44 4XZ 0.00000 0.00000 0.00000 0.00371 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00402 0.00000 46 4 C 1S 0.00086 -0.00739 0.01179 0.00000 -0.00408 47 2S 0.01811 0.02746 -0.02397 0.00000 0.00656 48 2PX -0.18082 -0.09550 0.08164 0.00000 0.00289 49 2PY 0.16352 0.09373 0.00493 0.00000 0.01053 50 2PZ 0.00000 0.00000 0.00000 0.11478 0.00000 51 3S -0.02504 0.01852 0.00236 0.00000 0.00411 52 3PX 0.01657 0.01173 0.00636 0.00000 0.00218 53 3PY -0.03524 -0.02691 0.02358 0.00000 -0.00132 54 3PZ 0.00000 0.00000 0.00000 0.06584 0.00000 55 4XX 0.01073 0.00072 -0.00186 0.00000 0.00071 56 4YY -0.00587 -0.00213 0.00310 0.00000 -0.00078 57 4ZZ -0.00221 -0.00109 0.00079 0.00000 -0.00027 58 4XY -0.01375 -0.00463 0.00157 0.00000 0.00033 59 4XZ 0.00000 0.00000 0.00000 -0.00772 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00547 0.00000 61 5 C 1S 0.00315 0.00210 -0.01181 0.00000 -0.00175 62 2S -0.01340 -0.00944 0.01845 0.00000 0.00382 63 2PX 0.10771 0.04743 -0.04284 0.00000 -0.00971 64 2PY -0.05469 -0.03580 0.00013 0.00000 -0.00437 65 2PZ 0.00000 0.00000 0.00000 -0.01989 0.00000 66 3S -0.02560 -0.03455 0.02578 0.00000 0.00440 67 3PX -0.01131 -0.01441 0.00223 0.00000 -0.00441 68 3PY 0.06135 0.04428 -0.00935 0.00000 0.00044 69 3PZ 0.00000 0.00000 0.00000 -0.01236 0.00000 70 4XX 0.00593 0.00461 -0.00094 0.00000 0.00036 71 4YY -0.00596 -0.00369 -0.00021 0.00000 -0.00034 72 4ZZ 0.00048 0.00016 -0.00062 0.00000 -0.00017 73 4XY -0.00545 -0.00329 0.00230 0.00000 0.00028 74 4XZ 0.00000 0.00000 0.00000 -0.00345 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00594 0.00000 76 6 C 1S 0.02828 0.01361 0.00822 0.00000 0.00018 77 2S -0.04090 -0.01945 -0.01141 0.00000 -0.00056 78 2PX 0.05240 0.00954 0.01839 0.00000 -0.00089 79 2PY 0.05196 0.03603 -0.01403 0.00000 0.00227 80 2PZ 0.00000 0.00000 0.00000 -0.11186 0.00000 81 3S -0.10916 -0.05665 -0.01365 0.00000 -0.00136 82 3PX 0.04079 0.01282 0.00187 0.00000 -0.00107 83 3PY 0.04068 0.02626 -0.00561 0.00000 0.00219 84 3PZ 0.00000 0.00000 0.00000 -0.08911 0.00000 85 4XX 0.00189 0.00231 -0.00159 0.00000 0.00015 86 4YY -0.00017 -0.00163 0.00208 0.00000 -0.00003 87 4ZZ 0.00163 0.00058 0.00030 0.00000 -0.00001 88 4XY -0.00214 -0.00091 0.00161 0.00000 0.00027 89 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00049 0.00000 91 7 H 1S 0.02121 0.00818 0.00176 0.00000 0.00087 92 2S 0.01314 0.00674 0.00680 0.00000 0.00193 93 8 C 1S -0.01813 -0.00916 0.00566 0.00000 0.00058 94 2S 0.03426 0.01812 -0.00980 0.00000 -0.00133 95 2PX -0.09192 -0.04937 0.02308 0.00000 0.00236 96 2PY 0.04560 0.02262 -0.00994 0.00000 -0.00051 97 2PZ 0.00000 0.00000 0.00000 0.01653 0.00000 98 3S 0.08957 0.06792 -0.02707 0.00000 0.00044 99 3PX -0.06133 -0.04327 0.01698 0.00000 0.00001 100 3PY 0.03166 0.01687 -0.00700 0.00000 -0.00036 101 3PZ 0.00000 0.00000 0.00000 0.01102 0.00000 102 4XX -0.00062 -0.00021 0.00092 0.00000 0.00030 103 4YY -0.00119 -0.00070 -0.00022 0.00000 -0.00016 104 4ZZ -0.00135 -0.00071 0.00021 0.00000 0.00003 105 4XY -0.00346 -0.00138 0.00040 0.00000 0.00017 106 4XZ 0.00000 0.00000 0.00000 0.00075 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00133 0.00000 108 9 C 1S 0.00879 0.00288 0.00215 0.00000 0.00011 109 2S -0.01138 -0.00226 -0.00407 0.00000 -0.00012 110 2PX -0.00550 -0.01191 0.01218 0.00000 -0.00034 111 2PY -0.00298 -0.00320 0.00342 0.00000 -0.00083 112 2PZ 0.00000 0.00000 0.00000 0.00308 0.00000 113 3S -0.00083 -0.00438 0.00768 0.00000 -0.00035 114 3PX 0.00227 0.00523 -0.00483 0.00000 0.00052 115 3PY -0.00607 -0.00825 0.00198 0.00000 -0.00124 116 3PZ 0.00000 0.00000 0.00000 0.01388 0.00000 117 4XX 0.00339 0.00128 0.00018 0.00000 0.00008 118 4YY -0.00085 -0.00032 -0.00018 0.00000 -0.00007 119 4ZZ 0.00014 0.00008 0.00006 0.00000 0.00001 120 4XY -0.00383 -0.00175 0.00070 0.00000 0.00007 121 4XZ 0.00000 0.00000 0.00000 0.00217 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00181 0.00000 123 10 C 1S -0.02667 -0.01151 -0.00370 0.00000 -0.00051 124 2S 0.04897 0.02080 0.00371 0.00000 0.00097 125 2PX -0.08679 -0.03133 -0.01127 0.00000 -0.00097 126 2PY 0.06353 0.02915 -0.00695 0.00000 0.00109 127 2PZ 0.00000 0.00000 0.00000 -0.05489 0.00000 128 3S 0.07132 0.04076 -0.02535 0.00000 0.00311 129 3PX -0.04920 -0.02012 0.00321 0.00000 -0.00129 130 3PY 0.02626 0.01853 -0.01293 0.00000 0.00124 131 3PZ 0.00000 0.00000 0.00000 -0.04989 0.00000 132 4XX 0.00132 0.00149 -0.00028 0.00000 0.00010 133 4YY -0.00500 -0.00282 0.00030 0.00000 -0.00021 134 4ZZ -0.00145 -0.00062 -0.00009 0.00000 -0.00003 135 4XY -0.00093 0.00022 -0.00056 0.00000 0.00008 136 4XZ 0.00000 0.00000 0.00000 0.00137 0.00000 137 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 138 11 C 1S 0.01781 0.00261 -0.00284 0.00000 0.00164 139 2S -0.02903 -0.00225 0.00380 0.00000 -0.00311 140 2PX 0.08533 0.01375 0.00744 0.00000 0.00108 141 2PY -0.13561 -0.07121 -0.01313 0.00000 -0.00610 142 2PZ 0.00000 0.00000 0.00000 -0.02228 0.00000 143 3S -0.11079 -0.05755 0.03480 0.00000 -0.00889 144 3PX -0.00441 -0.02129 0.01984 0.00000 -0.00084 145 3PY -0.06055 -0.04138 -0.00168 0.00000 -0.00336 146 3PZ 0.00000 0.00000 0.00000 -0.02091 0.00000 147 4XX 0.00401 0.00244 0.00029 0.00000 0.00021 148 4YY -0.00395 -0.00176 -0.00099 0.00000 0.00002 149 4ZZ 0.00146 0.00025 -0.00004 0.00000 0.00008 150 4XY -0.00890 -0.00343 0.00229 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 -0.00266 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00524 0.00000 153 12 H 1S -0.02563 0.00701 0.00559 0.00000 0.00045 154 2S -0.02773 -0.00671 0.01040 0.00000 0.00165 155 13 H 1S -0.02827 -0.01513 0.00539 0.00000 -0.00080 156 2S -0.04333 -0.02141 0.00271 0.00000 -0.00139 157 14 C 1S -0.00687 -0.00271 -0.00235 0.00000 -0.00003 158 2S 0.01178 0.00451 0.00331 0.00000 0.00004 159 2PX 0.00157 0.00437 0.00732 0.00000 0.00021 160 2PY 0.00299 -0.00103 0.00470 0.00000 -0.00020 161 2PZ 0.00000 0.00000 0.00000 0.00669 0.00000 162 3S 0.02086 0.00376 0.00517 0.00000 -0.00036 163 3PX 0.00167 0.00245 0.00528 0.00000 0.00051 164 3PY 0.00110 -0.00145 0.00291 0.00000 -0.00018 165 3PZ 0.00000 0.00000 0.00000 0.00342 0.00000 166 4XX 0.00069 0.00033 0.00085 0.00000 0.00004 167 4YY -0.00190 -0.00095 -0.00084 0.00000 -0.00005 168 4ZZ 0.00000 -0.00002 -0.00026 0.00000 0.00000 169 4XY -0.00032 0.00023 -0.00077 0.00000 -0.00003 170 4XZ 0.00000 0.00000 0.00000 -0.00037 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 172 15 O 1S -0.00130 -0.00028 0.00199 0.00000 0.00007 173 2S 0.00628 0.00235 -0.00160 0.00000 -0.00009 174 2PX 0.00208 -0.00271 -0.00333 0.00000 0.00017 175 2PY -0.02374 -0.00972 -0.02128 0.00000 -0.00095 176 2PZ 0.00000 0.00000 0.00000 -0.00522 0.00000 177 3S -0.00365 -0.00184 -0.01252 0.00000 -0.00039 178 3PX 0.00511 -0.00052 0.00136 0.00000 0.00017 179 3PY -0.01456 -0.00521 -0.01385 0.00000 -0.00058 180 3PZ 0.00000 0.00000 0.00000 -0.00426 0.00000 181 4XX 0.00040 0.00030 0.00050 0.00000 -0.00001 182 4YY 0.00051 0.00017 0.00092 0.00000 0.00004 183 4ZZ 0.00030 0.00010 0.00026 0.00000 0.00001 184 4XY 0.00098 0.00053 0.00074 0.00000 0.00003 185 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 187 16 H 1S -0.00403 -0.00096 -0.00437 0.00000 -0.00010 188 2S -0.01384 -0.00550 -0.00583 0.00000 -0.00032 189 17 H 1S -0.02735 -0.01415 0.00683 0.00000 0.00134 190 2S -0.03044 -0.01342 0.00519 0.00000 0.00217 191 18 H 1S 0.10080 -0.07734 -0.04128 0.00000 0.01004 192 2S 0.03331 -0.05657 -0.03157 0.00000 0.00968 193 19 H 1S -0.04633 0.00470 -0.00776 0.00000 0.00045 194 2S -0.03545 0.01372 -0.01777 0.00000 0.00205 195 20 H 1S 0.03332 -0.01095 0.02744 0.00000 -0.00134 196 2S 0.02794 -0.01341 0.03515 0.00000 -0.00263 41 42 43 44 45 41 4YY 0.00092 42 4ZZ 0.00022 0.00092 43 4XY -0.00010 -0.00020 0.00162 44 4XZ 0.00000 0.00000 0.00000 0.00030 45 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00065 46 4 C 1S 0.00005 0.00187 0.00531 0.00000 0.00000 47 2S -0.00150 -0.00421 -0.01033 0.00000 0.00000 48 2PX 0.00001 0.00564 0.01203 0.00000 0.00000 49 2PY -0.01183 -0.00440 -0.00111 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00975 -0.00706 51 3S -0.00162 -0.00156 -0.01147 0.00000 0.00000 52 3PX -0.00170 0.00036 0.00257 0.00000 0.00000 53 3PY 0.00080 -0.00080 0.00091 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00588 -0.00473 55 4XX -0.00052 -0.00032 0.00052 0.00000 0.00000 56 4YY 0.00059 0.00011 -0.00011 0.00000 0.00000 57 4ZZ 0.00006 0.00027 0.00038 0.00000 0.00000 58 4XY -0.00009 0.00042 0.00041 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00030 61 5 C 1S 0.00123 0.00000 -0.00076 0.00000 0.00000 62 2S -0.00224 0.00020 0.00167 0.00000 0.00000 63 2PX 0.00529 -0.00014 -0.00339 0.00000 0.00000 64 2PY 0.00234 0.00000 -0.00180 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00556 -0.00644 66 3S -0.00324 0.00089 0.00341 0.00000 0.00000 67 3PX 0.00311 0.00044 -0.00094 0.00000 0.00000 68 3PY -0.00266 -0.00108 -0.00410 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00349 -0.00442 70 4XX -0.00029 -0.00018 -0.00035 0.00000 0.00000 71 4YY 0.00033 0.00010 0.00004 0.00000 0.00000 72 4ZZ 0.00008 0.00002 -0.00002 0.00000 0.00000 73 4XY -0.00001 0.00004 0.00012 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00031 0.00019 75 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00014 76 6 C 1S -0.00019 -0.00042 0.00033 0.00000 0.00000 77 2S 0.00037 0.00051 -0.00100 0.00000 0.00000 78 2PX 0.00086 -0.00028 0.00128 0.00000 0.00000 79 2PY -0.00199 -0.00009 -0.00127 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00054 0.00025 81 3S 0.00317 0.00171 0.00012 0.00000 0.00000 82 3PX 0.00038 -0.00060 0.00014 0.00000 0.00000 83 3PY -0.00257 -0.00036 -0.00208 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00003 -0.00037 85 4XX 0.00005 -0.00003 0.00035 0.00000 0.00000 86 4YY -0.00008 0.00001 -0.00012 0.00000 0.00000 87 4ZZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 88 4XY -0.00010 -0.00001 0.00023 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00031 90 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00038 91 7 H 1S -0.00016 -0.00001 0.00112 0.00000 0.00000 92 2S -0.00048 -0.00001 0.00281 0.00000 0.00000 93 8 C 1S -0.00027 0.00004 0.00043 0.00000 0.00000 94 2S 0.00053 -0.00020 -0.00091 0.00000 0.00000 95 2PX -0.00098 0.00039 0.00126 0.00000 0.00000 96 2PY -0.00008 0.00004 -0.00053 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00012 0.00079 98 3S -0.00209 -0.00145 -0.00391 0.00000 0.00000 99 3PX 0.00085 0.00073 0.00187 0.00000 0.00000 100 3PY 0.00034 -0.00011 -0.00038 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00030 0.00051 102 4XX -0.00017 0.00003 0.00017 0.00000 0.00000 103 4YY 0.00009 -0.00002 -0.00008 0.00000 0.00000 104 4ZZ -0.00001 0.00001 0.00001 0.00000 0.00000 105 4XY -0.00008 0.00001 0.00006 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00018 0.00024 107 4YZ 0.00000 0.00000 0.00000 0.00023 -0.00033 108 9 C 1S 0.00007 0.00004 0.00006 0.00000 0.00000 109 2S -0.00009 -0.00014 -0.00021 0.00000 0.00000 110 2PX 0.00031 0.00034 0.00020 0.00000 0.00000 111 2PY 0.00056 -0.00026 -0.00039 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00357 0.00502 113 3S 0.00047 -0.00017 0.00081 0.00000 0.00000 114 3PX -0.00009 -0.00005 -0.00111 0.00000 0.00000 115 3PY 0.00118 0.00030 0.00021 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00250 0.00400 117 4XX -0.00011 -0.00002 0.00005 0.00000 0.00000 118 4YY 0.00008 0.00001 -0.00004 0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XY -0.00002 0.00000 0.00003 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00009 122 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00002 123 10 C 1S 0.00074 0.00022 -0.00022 0.00000 0.00000 124 2S -0.00165 -0.00054 0.00039 0.00000 0.00000 125 2PX 0.00208 0.00052 -0.00068 0.00000 0.00000 126 2PY -0.00176 -0.00049 0.00064 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00119 -0.00041 128 3S -0.00306 -0.00106 -0.00185 0.00000 0.00000 129 3PX 0.00161 0.00074 -0.00004 0.00000 0.00000 130 3PY -0.00122 -0.00022 -0.00085 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 -0.00141 0.00012 132 4XX -0.00011 0.00000 0.00006 0.00000 0.00000 133 4YY 0.00028 0.00006 -0.00010 0.00000 0.00000 134 4ZZ 0.00004 0.00001 -0.00002 0.00000 0.00000 135 4XY -0.00010 -0.00003 0.00001 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 -0.00025 0.00039 137 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00009 138 11 C 1S -0.00199 -0.00031 0.00086 0.00000 0.00000 139 2S 0.00423 0.00065 -0.00190 0.00000 0.00000 140 2PX -0.00207 -0.00037 0.00095 0.00000 0.00000 141 2PY 0.00883 0.00126 -0.00485 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00434 -0.00670 143 3S 0.00866 0.00154 0.00090 0.00000 0.00000 144 3PX 0.00048 0.00014 0.00190 0.00000 0.00000 145 3PY 0.00421 0.00016 -0.00008 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00290 -0.00502 147 4XX -0.00030 -0.00004 0.00025 0.00000 0.00000 148 4YY 0.00019 -0.00006 -0.00036 0.00000 0.00000 149 4ZZ -0.00018 0.00000 0.00008 0.00000 0.00000 150 4XY 0.00014 0.00017 0.00034 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 152 4YZ 0.00000 0.00000 0.00000 0.00037 -0.00026 153 12 H 1S -0.00007 0.00025 0.00126 0.00000 0.00000 154 2S -0.00100 0.00007 0.00320 0.00000 0.00000 155 13 H 1S 0.00107 0.00021 -0.00044 0.00000 0.00000 156 2S 0.00183 0.00043 -0.00069 0.00000 0.00000 157 14 C 1S 0.00004 -0.00004 -0.00008 0.00000 0.00000 158 2S -0.00016 0.00003 0.00011 0.00000 0.00000 159 2PX 0.00029 -0.00017 -0.00016 0.00000 0.00000 160 2PY 0.00020 0.00009 0.00003 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00123 162 3S -0.00021 0.00019 0.00072 0.00000 0.00000 163 3PX -0.00036 -0.00019 -0.00007 0.00000 0.00000 164 3PY -0.00011 -0.00002 0.00026 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00059 0.00098 166 4XX 0.00001 0.00001 0.00000 0.00000 0.00000 167 4YY -0.00001 0.00000 0.00001 0.00000 0.00000 168 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XY 0.00002 -0.00001 -0.00001 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00022 -0.00033 171 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00005 172 15 O 1S -0.00008 0.00002 0.00006 0.00000 0.00000 173 2S 0.00014 -0.00006 -0.00008 0.00000 0.00000 174 2PX -0.00023 0.00007 0.00002 0.00000 0.00000 175 2PY 0.00008 0.00000 -0.00001 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00174 -0.00276 177 3S 0.00050 0.00005 -0.00034 0.00000 0.00000 178 3PX -0.00020 0.00003 0.00010 0.00000 0.00000 179 3PY 0.00002 -0.00004 -0.00002 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00146 -0.00231 181 4XX 0.00000 -0.00001 0.00001 0.00000 0.00000 182 4YY -0.00003 0.00000 0.00002 0.00000 0.00000 183 4ZZ -0.00002 0.00000 0.00001 0.00000 0.00000 184 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00007 186 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00005 187 16 H 1S -0.00010 -0.00004 0.00003 0.00000 0.00000 188 2S 0.00003 -0.00009 0.00002 0.00000 0.00000 189 17 H 1S -0.00074 0.00017 0.00063 0.00000 0.00000 190 2S -0.00131 0.00014 0.00113 0.00000 0.00000 191 18 H 1S -0.00419 -0.00600 0.01333 0.00000 0.00000 192 2S -0.00436 -0.00210 0.01221 0.00000 0.00000 193 19 H 1S 0.00255 0.00073 -0.00933 0.00000 0.00000 194 2S -0.00048 0.00122 -0.00936 0.00000 0.00000 195 20 H 1S -0.00109 -0.00010 -0.00171 0.00000 0.00000 196 2S -0.00059 -0.00040 -0.00237 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05244 47 2S -0.06437 0.33611 48 2PX 0.00018 -0.00240 0.42831 49 2PY -0.00009 -0.00096 -0.00407 0.43185 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32776 51 3S -0.17724 0.27147 0.03773 0.02063 0.00000 52 3PX -0.01176 0.01213 0.06516 0.04356 0.00000 53 3PY -0.00480 0.00358 0.04319 0.01365 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.19813 55 4XX -0.01695 -0.00350 0.00281 0.01330 0.00000 56 4YY -0.01716 -0.00287 -0.00110 -0.01245 0.00000 57 4ZZ -0.01131 -0.01563 -0.00044 -0.00026 0.00000 58 4XY 0.00014 -0.00049 0.01590 -0.00019 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 61 5 C 1S 0.01532 -0.03095 -0.06668 -0.03606 0.00000 62 2S -0.03098 0.05433 0.13422 0.07305 0.00000 63 2PX 0.06657 -0.13408 -0.25262 -0.14226 0.00000 64 2PY 0.03617 -0.07305 -0.14220 -0.06737 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16938 66 3S 0.01395 0.00368 0.16521 0.08151 0.00000 67 3PX -0.00074 -0.01649 -0.03281 -0.09135 0.00000 68 3PY -0.00180 -0.00656 -0.09056 0.08930 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10760 70 4XX -0.00489 0.00825 -0.00141 0.00982 0.00000 71 4YY 0.00057 -0.00248 -0.00197 -0.01174 0.00000 72 4ZZ 0.00170 -0.00401 -0.00567 -0.00303 0.00000 73 4XY -0.00487 0.00958 0.01215 -0.00131 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00999 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00645 76 6 C 1S -0.00342 0.00830 0.01096 0.01233 0.00000 77 2S 0.00846 -0.01862 -0.02733 -0.02718 0.00000 78 2PX -0.00514 0.01170 0.01626 0.00985 0.00000 79 2PY -0.01452 0.03254 0.03423 0.04418 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02045 81 3S 0.00197 -0.01121 -0.01280 -0.12936 0.00000 82 3PX 0.00794 -0.00845 -0.02158 0.00577 0.00000 83 3PY -0.00756 0.01657 0.00886 0.07223 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02381 85 4XX -0.00026 0.00092 0.00197 0.00092 0.00000 86 4YY -0.00027 0.00069 0.00211 0.00150 0.00000 87 4ZZ 0.00000 0.00022 0.00009 0.00018 0.00000 88 4XY -0.00183 0.00374 0.00862 0.00542 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00249 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00818 91 7 H 1S -0.00737 0.01575 0.02909 0.01918 0.00000 92 2S -0.01236 0.02471 0.06261 0.03283 0.00000 93 8 C 1S -0.00340 0.00819 0.01623 0.00196 0.00000 94 2S 0.00854 -0.01864 -0.03815 -0.00839 0.00000 95 2PX -0.01523 0.03449 0.05729 0.00875 0.00000 96 2PY 0.00327 -0.00653 -0.01560 0.00327 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00062 98 3S 0.00044 -0.00888 -0.10944 0.08162 0.00000 99 3PX -0.00069 0.00723 0.05619 -0.04138 0.00000 100 3PY 0.00890 -0.01101 -0.03940 -0.00724 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00742 102 4XX -0.00179 0.00392 0.00990 0.00451 0.00000 103 4YY 0.00122 -0.00224 -0.00535 -0.00216 0.00000 104 4ZZ 0.00001 0.00020 0.00012 -0.00023 0.00000 105 4XY -0.00073 0.00158 0.00322 0.00173 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00580 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00634 108 9 C 1S -0.00307 0.00555 0.00654 -0.00455 0.00000 109 2S 0.00545 -0.01130 -0.01536 0.01064 0.00000 110 2PX -0.00848 0.01747 0.01428 -0.02814 0.00000 111 2PY 0.00368 -0.00946 -0.02544 -0.01631 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09787 113 3S 0.02112 -0.02925 -0.02355 0.00331 0.00000 114 3PX -0.01110 0.01755 -0.02894 -0.00640 0.00000 115 3PY 0.00588 -0.00814 -0.00715 -0.03841 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07025 117 4XX 0.00012 -0.00043 0.00064 0.00204 0.00000 118 4YY -0.00016 0.00033 -0.00064 -0.00209 0.00000 119 4ZZ -0.00035 0.00048 -0.00003 -0.00006 0.00000 120 4XY -0.00029 0.00082 0.00172 0.00083 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00130 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00163 123 10 C 1S -0.00333 0.00838 0.00529 -0.01503 0.00000 124 2S 0.00851 -0.01922 -0.01145 0.03653 0.00000 125 2PX -0.00852 0.02288 0.01451 -0.03421 0.00000 126 2PY 0.01216 -0.02899 -0.01120 0.04275 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00969 128 3S -0.00642 -0.00006 -0.08819 0.05599 0.00000 129 3PX -0.00508 0.01215 0.02996 -0.03589 0.00000 130 3PY -0.00333 -0.00190 -0.02956 0.02472 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02833 132 4XX 0.00113 -0.00218 -0.00012 0.00457 0.00000 133 4YY -0.00188 0.00422 0.00068 -0.01029 0.00000 134 4ZZ 0.00003 0.00019 -0.00007 -0.00006 0.00000 135 4XY 0.00111 -0.00220 -0.00100 0.00592 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00837 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00262 138 11 C 1S 0.01616 -0.03271 0.00122 0.07826 0.00000 139 2S -0.03258 0.05785 -0.00777 -0.15509 0.00000 140 2PX -0.00168 0.00037 0.01511 0.00110 0.00000 141 2PY -0.07745 0.15961 -0.00342 -0.32551 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.16977 143 3S 0.00279 0.01525 0.04788 -0.24022 0.00000 144 3PX 0.00650 -0.00584 0.06198 -0.01671 0.00000 145 3PY -0.01176 0.03424 -0.00393 -0.14209 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.11404 147 4XX 0.00304 -0.00733 0.00070 0.01199 0.00000 148 4YY -0.00704 0.01230 -0.00016 -0.00881 0.00000 149 4ZZ 0.00184 -0.00417 -0.00067 0.00701 0.00000 150 4XY -0.00005 0.00008 0.01294 -0.00110 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00043 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.01205 153 12 H 1S 0.01268 -0.02782 0.01913 0.04441 0.00000 154 2S 0.01765 -0.03489 0.06109 0.07175 0.00000 155 13 H 1S -0.00827 0.01827 0.00260 -0.03630 0.00000 156 2S -0.01241 0.02534 0.00307 -0.06044 0.00000 157 14 C 1S 0.00013 -0.00001 -0.00045 -0.00013 0.00000 158 2S 0.00003 -0.00028 -0.00003 0.00080 0.00000 159 2PX 0.00111 -0.00156 -0.00392 0.00253 0.00000 160 2PY -0.00175 0.00387 0.00317 -0.00662 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02218 162 3S 0.00341 -0.00607 0.02207 -0.00298 0.00000 163 3PX 0.00004 0.00002 -0.00263 0.01447 0.00000 164 3PY 0.00028 -0.00072 0.01127 0.00348 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01944 166 4XX -0.00004 0.00040 0.00112 0.00030 0.00000 167 4YY 0.00023 -0.00069 -0.00034 -0.00005 0.00000 168 4ZZ 0.00008 -0.00017 -0.00037 0.00001 0.00000 169 4XY 0.00022 -0.00059 -0.00054 0.00039 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00635 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00091 172 15 O 1S -0.00010 0.00053 0.00102 0.00041 0.00000 173 2S 0.00046 -0.00162 -0.00098 0.00092 0.00000 174 2PX -0.00155 0.00361 0.00328 -0.00228 0.00000 175 2PY 0.00312 -0.01038 -0.00815 0.00112 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.05038 177 3S -0.00058 0.00021 -0.01095 -0.01154 0.00000 178 3PX -0.00089 0.00222 0.00592 0.00033 0.00000 179 3PY 0.00278 -0.00834 -0.00736 0.00347 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.04286 181 4XX 0.00009 -0.00025 -0.00002 0.00042 0.00000 182 4YY -0.00003 0.00016 0.00110 0.00065 0.00000 183 4ZZ 0.00007 -0.00017 0.00053 0.00053 0.00000 184 4XY -0.00008 0.00026 -0.00005 -0.00002 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00147 186 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00097 187 16 H 1S 0.00140 -0.00387 -0.00309 0.00210 0.00000 188 2S 0.00131 -0.00421 -0.00321 0.00053 0.00000 189 17 H 1S -0.00757 0.01638 0.03258 0.01421 0.00000 190 2S -0.01146 0.02220 0.05422 0.03408 0.00000 191 18 H 1S 0.01261 -0.02755 0.04781 -0.00825 0.00000 192 2S 0.01731 -0.03401 0.09266 0.01107 0.00000 193 19 H 1S -0.00831 0.01844 -0.02894 0.02222 0.00000 194 2S -0.01262 0.02628 -0.04767 0.03901 0.00000 195 20 H 1S -0.00084 0.00100 -0.00006 0.00456 0.00000 196 2S 0.00120 -0.00241 -0.00142 0.00942 0.00000 51 52 53 54 55 51 3S 0.28748 52 3PX 0.01871 0.03698 53 3PY 0.01321 -0.00786 0.05408 54 3PZ 0.00000 0.00000 0.00000 0.12081 55 4XX -0.00329 0.00256 -0.00240 0.00000 0.00128 56 4YY -0.00236 -0.00217 0.00292 0.00000 -0.00067 57 4ZZ -0.01100 -0.00072 -0.00039 0.00000 0.00023 58 4XY -0.00078 0.00007 0.00284 0.00000 0.00007 59 4XZ 0.00000 0.00000 0.00000 0.00030 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 61 5 C 1S 0.01253 0.00426 0.00115 0.00000 -0.00484 62 2S 0.00596 0.00899 0.00701 0.00000 0.00811 63 2PX -0.16052 -0.03687 -0.08780 0.00000 0.00119 64 2PY -0.08571 -0.08503 0.07952 0.00000 -0.00998 65 2PZ 0.00000 0.00000 0.00000 0.10678 0.00000 66 3S -0.01189 0.00698 0.01252 0.00000 0.00936 67 3PX -0.00216 -0.01027 0.00849 0.00000 -0.00276 68 3PY -0.00089 -0.00341 -0.00911 0.00000 0.00138 69 3PZ 0.00000 0.00000 0.00000 0.06842 0.00000 70 4XX 0.00865 0.00291 -0.00200 0.00000 0.00029 71 4YY -0.00316 -0.00298 0.00172 0.00000 -0.00048 72 4ZZ -0.00165 -0.00065 -0.00042 0.00000 -0.00032 73 4XY 0.01107 0.00217 0.00348 0.00000 -0.00032 74 4XZ 0.00000 0.00000 0.00000 -0.00601 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00396 0.00000 76 6 C 1S 0.00133 0.00872 -0.01292 0.00000 0.00095 77 2S -0.02114 -0.02215 0.01323 0.00000 -0.00176 78 2PX 0.04271 0.03156 0.00780 0.00000 -0.00012 79 2PY 0.08082 0.06519 -0.07073 0.00000 0.00434 80 2PZ 0.00000 0.00000 0.00000 -0.01498 0.00000 81 3S -0.01908 -0.04227 0.03802 0.00000 -0.00662 82 3PX -0.00537 0.00881 -0.01278 0.00000 0.00082 83 3PY 0.04100 0.02796 -0.03061 0.00000 0.00403 84 3PZ 0.00000 0.00000 0.00000 -0.01527 0.00000 85 4XX 0.00152 0.00398 -0.00282 0.00000 0.00014 86 4YY -0.00038 -0.00180 0.00237 0.00000 0.00007 87 4ZZ 0.00077 0.00052 -0.00083 0.00000 0.00005 88 4XY 0.00564 0.00252 0.00343 0.00000 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00189 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00532 0.00000 91 7 H 1S 0.04435 0.03448 -0.00697 0.00000 0.00070 92 2S 0.04894 0.04148 0.00032 0.00000 0.00093 93 8 C 1S 0.00290 -0.00840 0.01741 0.00000 -0.00160 94 2S -0.02472 0.00304 -0.03172 0.00000 0.00322 95 2PX 0.08736 -0.00647 0.08131 0.00000 -0.00927 96 2PY -0.01455 0.01633 -0.04238 0.00000 0.00383 97 2PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 98 3S -0.01593 0.00872 -0.06605 0.00000 0.00530 99 3PX 0.03220 -0.00623 0.04327 0.00000 -0.00412 100 3PY -0.03417 -0.00473 -0.02748 0.00000 0.00043 101 3PZ 0.00000 0.00000 0.00000 -0.00376 0.00000 102 4XX 0.00469 0.00345 -0.00062 0.00000 0.00034 103 4YY -0.00324 -0.00270 0.00254 0.00000 -0.00031 104 4ZZ 0.00077 -0.00054 0.00111 0.00000 -0.00018 105 4XY 0.00337 0.00116 0.00331 0.00000 -0.00034 106 4XZ 0.00000 0.00000 0.00000 -0.00360 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00428 0.00000 108 9 C 1S 0.01942 0.00989 -0.01449 0.00000 0.00017 109 2S -0.03005 -0.01301 0.02005 0.00000 -0.00049 110 2PX 0.05590 -0.00685 -0.01766 0.00000 -0.00064 111 2PY -0.00010 -0.00944 0.01053 0.00000 -0.00176 112 2PZ 0.00000 0.00000 0.00000 -0.06808 0.00000 113 3S -0.07454 -0.03087 0.00748 0.00000 -0.00199 114 3PX 0.01134 -0.01298 -0.01434 0.00000 -0.00100 115 3PY -0.00582 -0.00430 0.00654 0.00000 -0.00138 116 3PZ 0.00000 0.00000 0.00000 -0.04864 0.00000 117 4XX -0.00061 0.00172 -0.00069 0.00000 0.00007 118 4YY 0.00119 -0.00061 -0.00127 0.00000 0.00005 119 4ZZ 0.00111 0.00013 -0.00049 0.00000 0.00000 120 4XY 0.00175 -0.00068 0.00309 0.00000 -0.00031 121 4XZ 0.00000 0.00000 0.00000 -0.00033 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 123 10 C 1S -0.00131 -0.00957 0.01732 0.00000 -0.00008 124 2S -0.01496 0.01289 -0.01844 0.00000 0.00047 125 2PX -0.00805 -0.02747 0.03865 0.00000 -0.00140 126 2PY -0.07030 0.03549 0.01944 0.00000 0.00047 127 2PZ 0.00000 0.00000 0.00000 -0.01827 0.00000 128 3S -0.00531 0.00334 -0.02885 0.00000 0.00106 129 3PX 0.00827 -0.00573 0.01802 0.00000 -0.00143 130 3PY -0.01806 0.00945 0.00124 0.00000 0.00051 131 3PZ 0.00000 0.00000 0.00000 -0.02571 0.00000 132 4XX -0.00446 0.00089 0.00060 0.00000 0.00014 133 4YY 0.00597 -0.00205 -0.00099 0.00000 -0.00032 134 4ZZ 0.00039 -0.00056 0.00103 0.00000 0.00000 135 4XY -0.00309 -0.00109 0.00182 0.00000 0.00020 136 4XZ 0.00000 0.00000 0.00000 -0.00513 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 138 11 C 1S 0.01195 0.00472 -0.00206 0.00000 0.00308 139 2S 0.01096 0.00431 -0.01458 0.00000 -0.00722 140 2PX 0.03490 0.03695 -0.02144 0.00000 0.00045 141 2PY 0.13038 -0.04195 0.01379 0.00000 -0.01182 142 2PZ 0.00000 0.00000 0.00000 0.09554 0.00000 143 3S -0.02013 -0.01953 0.03734 0.00000 -0.01171 144 3PX 0.01451 0.01041 0.00805 0.00000 -0.00028 145 3PY 0.01735 -0.02534 0.02174 0.00000 -0.00571 146 3PZ 0.00000 0.00000 0.00000 0.06494 0.00000 147 4XX -0.00861 0.00166 0.00073 0.00000 0.00043 148 4YY 0.01143 -0.00159 -0.00032 0.00000 -0.00031 149 4ZZ -0.00154 -0.00048 0.00066 0.00000 0.00031 150 4XY -0.00131 0.00104 0.00279 0.00000 0.00001 151 4XZ 0.00000 0.00000 0.00000 -0.00066 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00754 0.00000 153 12 H 1S -0.05712 0.00007 0.00842 0.00000 0.00101 154 2S -0.05066 0.00608 0.01877 0.00000 0.00280 155 13 H 1S 0.04587 -0.01888 -0.01819 0.00000 -0.00091 156 2S 0.04737 -0.02042 -0.00919 0.00000 -0.00168 157 14 C 1S -0.00467 -0.00179 0.00962 0.00000 -0.00024 158 2S 0.00254 -0.00068 -0.01424 0.00000 0.00058 159 2PX -0.02404 -0.00471 -0.00735 0.00000 -0.00138 160 2PY 0.00663 -0.00300 -0.00652 0.00000 0.00041 161 2PZ 0.00000 0.00000 0.00000 -0.01077 0.00000 162 3S 0.01146 0.01479 -0.01468 0.00000 0.00182 163 3PX -0.01087 -0.00623 -0.00235 0.00000 -0.00097 164 3PY 0.01222 0.00626 0.00473 0.00000 0.00051 165 3PZ 0.00000 0.00000 0.00000 -0.01025 0.00000 166 4XX -0.00238 -0.00060 -0.00243 0.00000 -0.00003 167 4YY 0.00277 0.00094 0.00402 0.00000 -0.00002 168 4ZZ -0.00029 -0.00002 0.00031 0.00000 0.00000 169 4XY 0.00044 0.00135 0.00185 0.00000 0.00007 170 4XZ 0.00000 0.00000 0.00000 0.00461 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00046 0.00000 172 15 O 1S -0.00373 -0.00566 -0.00326 0.00000 -0.00013 173 2S 0.00561 0.01211 0.00193 0.00000 0.00019 174 2PX 0.00756 0.00199 -0.00425 0.00000 -0.00003 175 2PY 0.04072 0.02264 0.06299 0.00000 0.00166 176 2PZ 0.00000 0.00000 0.00000 0.03990 0.00000 177 3S 0.01314 0.01340 0.01211 0.00000 0.00053 178 3PX 0.00334 0.00163 -0.00722 0.00000 -0.00008 179 3PY 0.02377 0.01491 0.04208 0.00000 0.00101 180 3PZ 0.00000 0.00000 0.00000 0.03255 0.00000 181 4XX -0.00022 -0.00020 -0.00018 0.00000 0.00002 182 4YY -0.00106 -0.00046 -0.00137 0.00000 -0.00007 183 4ZZ -0.00032 0.00010 -0.00012 0.00000 0.00000 184 4XY -0.00180 -0.00085 -0.00238 0.00000 -0.00006 185 4XZ 0.00000 0.00000 0.00000 -0.00134 0.00000 186 4YZ 0.00000 0.00000 0.00000 -0.00079 0.00000 187 16 H 1S 0.00672 0.00452 0.01139 0.00000 0.00001 188 2S 0.01509 0.00605 0.02645 0.00000 -0.00032 189 17 H 1S 0.04083 0.01003 0.02296 0.00000 -0.00221 190 2S 0.04715 0.02009 0.03210 0.00000 -0.00121 191 18 H 1S -0.05925 0.00698 -0.00641 0.00000 0.00847 192 2S -0.05510 0.02000 -0.00812 0.00000 0.00721 193 19 H 1S 0.04615 -0.02718 -0.00680 0.00000 0.00010 194 2S 0.04780 -0.02458 -0.01084 0.00000 0.00048 195 20 H 1S 0.02052 -0.00314 0.00873 0.00000 -0.00067 196 2S 0.01797 -0.00999 0.02301 0.00000 -0.00140 56 57 58 59 60 56 4YY 0.00127 57 4ZZ 0.00019 0.00087 58 4XY -0.00007 0.00004 0.00137 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00076 61 5 C 1S 0.00050 0.00172 -0.00484 0.00000 0.00000 62 2S -0.00233 -0.00404 0.00948 0.00000 0.00000 63 2PX 0.00228 0.00575 -0.01200 0.00000 0.00000 64 2PY 0.01178 0.00308 0.00146 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.01089 0.00565 66 3S -0.00352 -0.00169 0.01115 0.00000 0.00000 67 3PX 0.00362 0.00064 -0.00258 0.00000 0.00000 68 3PY -0.00115 0.00032 -0.00384 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00666 0.00342 70 4XX -0.00051 -0.00032 -0.00030 0.00000 0.00000 71 4YY 0.00056 0.00009 0.00006 0.00000 0.00000 72 4ZZ 0.00010 0.00027 -0.00037 0.00000 0.00000 73 4XY 0.00006 -0.00037 0.00045 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00019 0.00021 75 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00012 76 6 C 1S -0.00147 -0.00002 -0.00098 0.00000 0.00000 77 2S 0.00312 0.00034 0.00170 0.00000 0.00000 78 2PX -0.00070 0.00008 -0.00093 0.00000 0.00000 79 2PY -0.00888 -0.00051 -0.00629 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00926 -0.00010 81 3S 0.00634 0.00044 0.00408 0.00000 0.00000 82 3PX -0.00052 0.00045 -0.00190 0.00000 0.00000 83 3PY -0.00525 -0.00050 -0.00235 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00674 -0.00057 85 4XX -0.00036 0.00000 -0.00022 0.00000 0.00000 86 4YY 0.00020 -0.00008 0.00036 0.00000 0.00000 87 4ZZ -0.00013 0.00002 -0.00013 0.00000 0.00000 88 4XY -0.00010 -0.00015 0.00036 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00036 -0.00024 91 7 H 1S -0.00226 -0.00027 -0.00082 0.00000 0.00000 92 2S -0.00276 -0.00064 0.00047 0.00000 0.00000 93 8 C 1S 0.00108 -0.00004 0.00089 0.00000 0.00000 94 2S -0.00184 0.00038 -0.00195 0.00000 0.00000 95 2PX 0.00471 -0.00035 0.00365 0.00000 0.00000 96 2PY -0.00214 0.00044 -0.00246 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00539 0.00776 98 3S -0.00571 0.00038 -0.00550 0.00000 0.00000 99 3PX 0.00357 -0.00018 0.00310 0.00000 0.00000 100 3PY -0.00004 0.00076 -0.00193 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00355 0.00583 102 4XX -0.00033 -0.00018 0.00026 0.00000 0.00000 103 4YY 0.00034 0.00009 0.00000 0.00000 0.00000 104 4ZZ 0.00010 0.00002 0.00004 0.00000 0.00000 105 4XY 0.00003 -0.00002 0.00011 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00035 -0.00012 107 4YZ 0.00000 0.00000 0.00000 0.00025 0.00009 108 9 C 1S -0.00010 -0.00031 -0.00036 0.00000 0.00000 109 2S 0.00016 0.00043 0.00091 0.00000 0.00000 110 2PX 0.00093 -0.00030 -0.00114 0.00000 0.00000 111 2PY 0.00188 -0.00015 -0.00062 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00019 0.00020 113 3S 0.00237 0.00152 0.00187 0.00000 0.00000 114 3PX -0.00048 -0.00013 -0.00028 0.00000 0.00000 115 3PY 0.00177 0.00017 -0.00079 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00083 0.00075 117 4XX 0.00009 -0.00002 -0.00031 0.00000 0.00000 118 4YY -0.00012 0.00000 0.00008 0.00000 0.00000 119 4ZZ -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XY 0.00009 0.00000 0.00026 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00045 122 4YZ 0.00000 0.00000 0.00000 0.00021 0.00050 123 10 C 1S -0.00066 0.00004 0.00194 0.00000 0.00000 124 2S 0.00144 0.00020 -0.00404 0.00000 0.00000 125 2PX -0.00352 0.00012 0.00744 0.00000 0.00000 126 2PY 0.00369 -0.00009 -0.00553 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.01250 128 3S -0.00190 0.00014 -0.00515 0.00000 0.00000 129 3PX -0.00019 -0.00015 0.00297 0.00000 0.00000 130 3PY -0.00020 -0.00011 -0.00192 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00889 132 4XX 0.00010 0.00005 0.00018 0.00000 0.00000 133 4YY 0.00004 -0.00014 0.00006 0.00000 0.00000 134 4ZZ -0.00009 0.00002 0.00014 0.00000 0.00000 135 4XY -0.00036 0.00013 0.00034 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00045 137 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00024 138 11 C 1S -0.00704 0.00174 -0.00017 0.00000 0.00000 139 2S 0.01230 -0.00410 -0.00014 0.00000 0.00000 140 2PX 0.00076 -0.00064 -0.01286 0.00000 0.00000 141 2PY 0.00560 -0.00604 -0.00051 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00078 -0.01308 143 3S 0.01704 -0.00222 0.00305 0.00000 0.00000 144 3PX 0.00074 0.00005 -0.00198 0.00000 0.00000 145 3PY 0.00413 -0.00137 0.00053 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00053 -0.00929 147 4XX -0.00007 0.00026 0.00023 0.00000 0.00000 148 4YY -0.00004 -0.00047 0.00006 0.00000 0.00000 149 4ZZ -0.00052 0.00027 -0.00006 0.00000 0.00000 150 4XY 0.00008 -0.00002 0.00102 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00043 152 4YZ 0.00000 0.00000 0.00000 0.00001 0.00025 153 12 H 1S 0.00232 0.00061 0.00826 0.00000 0.00000 154 2S -0.00077 0.00120 0.00873 0.00000 0.00000 155 13 H 1S -0.00123 -0.00022 0.00153 0.00000 0.00000 156 2S -0.00078 -0.00054 0.00201 0.00000 0.00000 157 14 C 1S -0.00009 0.00000 0.00049 0.00000 0.00000 158 2S 0.00014 0.00005 -0.00106 0.00000 0.00000 159 2PX 0.00030 0.00003 0.00112 0.00000 0.00000 160 2PY -0.00018 0.00003 -0.00042 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00077 0.00058 162 3S 0.00030 -0.00013 -0.00274 0.00000 0.00000 163 3PX 0.00038 0.00012 0.00053 0.00000 0.00000 164 3PY 0.00013 -0.00019 -0.00064 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00066 0.00036 166 4XX -0.00007 0.00003 0.00008 0.00000 0.00000 167 4YY 0.00010 -0.00004 -0.00001 0.00000 0.00000 168 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XY -0.00004 -0.00002 0.00004 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00001 171 4YZ 0.00000 0.00000 0.00000 0.00001 0.00007 172 15 O 1S 0.00010 0.00005 -0.00015 0.00000 0.00000 173 2S -0.00012 -0.00009 0.00020 0.00000 0.00000 174 2PX -0.00007 0.00006 -0.00028 0.00000 0.00000 175 2PY -0.00007 -0.00049 -0.00008 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00025 -0.00032 177 3S -0.00072 -0.00010 0.00083 0.00000 0.00000 178 3PX 0.00011 0.00003 -0.00042 0.00000 0.00000 179 3PY 0.00003 -0.00030 -0.00001 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00037 -0.00025 181 4XX 0.00003 0.00000 -0.00005 0.00000 0.00000 182 4YY 0.00004 0.00001 -0.00001 0.00000 0.00000 183 4ZZ 0.00002 0.00000 -0.00003 0.00000 0.00000 184 4XY 0.00000 0.00002 0.00001 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00002 186 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 187 16 H 1S 0.00034 -0.00012 -0.00012 0.00000 0.00000 188 2S 0.00060 -0.00028 0.00029 0.00000 0.00000 189 17 H 1S 0.00052 -0.00024 0.00119 0.00000 0.00000 190 2S -0.00052 -0.00064 0.00205 0.00000 0.00000 191 18 H 1S -0.00518 0.00063 0.00266 0.00000 0.00000 192 2S -0.00533 0.00124 0.00553 0.00000 0.00000 193 19 H 1S -0.00227 -0.00021 0.00075 0.00000 0.00000 194 2S -0.00293 -0.00053 0.00030 0.00000 0.00000 195 20 H 1S 0.00161 -0.00005 0.00014 0.00000 0.00000 196 2S 0.00293 -0.00008 -0.00002 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05236 62 2S -0.06347 0.33324 63 2PX -0.00019 0.00145 0.42543 64 2PY -0.00032 0.00230 -0.00352 0.43082 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.33487 66 3S -0.18052 0.27575 -0.03368 -0.02621 0.00000 67 3PX 0.01045 -0.01182 0.07007 0.03874 0.00000 68 3PY 0.00946 -0.01201 0.03107 0.01880 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.20449 70 4XX -0.01706 -0.00328 -0.00245 -0.01317 0.00000 71 4YY -0.01720 -0.00284 0.00090 0.01213 0.00000 72 4ZZ -0.01130 -0.01561 0.00027 0.00031 0.00000 73 4XY 0.00022 -0.00061 -0.01620 0.00038 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00054 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00064 76 6 C 1S 0.01613 -0.03251 -0.00132 -0.07803 0.00000 77 2S -0.03237 0.05728 0.00707 0.15433 0.00000 78 2PX 0.00166 -0.00046 0.01445 0.00130 0.00000 79 2PY 0.07772 -0.16013 -0.00340 -0.32548 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16797 81 3S -0.00051 0.02065 -0.03015 0.23514 0.00000 82 3PX -0.00477 0.00325 0.05036 -0.01616 0.00000 83 3PY 0.01283 -0.03664 -0.00570 -0.14428 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10990 85 4XX 0.00299 -0.00721 -0.00050 -0.01204 0.00000 86 4YY -0.00707 0.01235 0.00027 0.00896 0.00000 87 4ZZ 0.00187 -0.00421 0.00057 -0.00711 0.00000 88 4XY -0.00004 0.00009 -0.01292 0.00098 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00083 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01235 91 7 H 1S 0.01258 -0.02766 -0.01876 -0.04428 0.00000 92 2S 0.01700 -0.03354 -0.05797 -0.07095 0.00000 93 8 C 1S 0.01634 -0.03357 -0.06691 0.04212 0.00000 94 2S -0.03356 0.06030 0.13757 -0.08014 0.00000 95 2PX 0.06672 -0.13369 -0.22624 0.15352 0.00000 96 2PY -0.04159 0.08701 0.15873 -0.08406 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.18139 98 3S 0.01154 0.00104 0.14462 -0.15153 0.00000 99 3PX 0.00413 -0.02127 -0.08786 0.08186 0.00000 100 3PY -0.01427 0.02928 0.08893 0.00371 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.11967 102 4XX -0.00403 0.00640 -0.00305 -0.01057 0.00000 103 4YY 0.00029 -0.00189 -0.00084 0.01231 0.00000 104 4ZZ 0.00176 -0.00409 -0.00525 0.00425 0.00000 105 4XY 0.00514 -0.00999 -0.01141 0.00084 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01046 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00743 108 9 C 1S -0.00356 0.00807 0.01013 -0.01290 0.00000 109 2S 0.00866 -0.01814 -0.02357 0.02875 0.00000 110 2PX -0.00449 0.01095 0.01165 -0.01040 0.00000 111 2PY 0.01397 -0.03439 -0.03370 0.04353 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01813 113 3S -0.00514 0.00205 -0.01294 0.09843 0.00000 114 3PX 0.00491 -0.00391 0.01320 0.01888 0.00000 115 3PY -0.00576 0.00360 0.01783 0.03914 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02623 117 4XX -0.00007 0.00051 0.00107 -0.00044 0.00000 118 4YY -0.00067 0.00142 0.00326 -0.00313 0.00000 119 4ZZ -0.00002 0.00024 0.00029 -0.00011 0.00000 120 4XY 0.00201 -0.00415 -0.00821 0.00597 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00193 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00920 123 10 C 1S -0.00302 0.00564 -0.00064 -0.00787 0.00000 124 2S 0.00555 -0.01174 0.00040 0.01847 0.00000 125 2PX 0.00101 -0.00145 -0.02977 0.00481 0.00000 126 2PY 0.00829 -0.01709 0.00065 0.02703 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09810 128 3S 0.01914 -0.02894 0.03334 0.03256 0.00000 129 3PX -0.00334 0.00499 -0.01073 -0.00254 0.00000 130 3PY 0.01158 -0.01795 0.00511 0.00248 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07935 132 4XX -0.00040 0.00089 -0.00011 -0.00071 0.00000 133 4YY 0.00022 -0.00074 0.00031 0.00064 0.00000 134 4ZZ -0.00031 0.00044 -0.00011 0.00004 0.00000 135 4XY -0.00002 0.00001 -0.00256 0.00016 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00044 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 138 11 C 1S -0.00352 0.00832 -0.01048 -0.01248 0.00000 139 2S 0.00857 -0.01860 0.02708 0.02797 0.00000 140 2PX 0.00538 -0.01206 0.01489 0.01000 0.00000 141 2PY 0.01404 -0.03187 0.03513 0.04390 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01128 143 3S 0.00111 -0.00984 0.00982 0.11758 0.00000 144 3PX -0.00870 0.01017 -0.02533 -0.00180 0.00000 145 3PY 0.00833 -0.01800 0.00738 0.07016 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01478 147 4XX -0.00027 0.00090 -0.00197 -0.00107 0.00000 148 4YY -0.00027 0.00070 -0.00214 -0.00158 0.00000 149 4ZZ -0.00003 0.00026 0.00007 -0.00014 0.00000 150 4XY -0.00188 0.00383 -0.00853 -0.00538 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00219 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00816 153 12 H 1S -0.00740 0.01583 -0.02916 -0.01935 0.00000 154 2S -0.01261 0.02515 -0.06338 -0.03514 0.00000 155 13 H 1S -0.00105 0.00172 0.00096 -0.00505 0.00000 156 2S 0.00181 -0.00360 -0.00040 -0.00376 0.00000 157 14 C 1S 0.00202 -0.00493 -0.00813 0.00639 0.00000 158 2S -0.00500 0.01131 0.01937 -0.01327 0.00000 159 2PX 0.00751 -0.01672 -0.02698 0.02255 0.00000 160 2PY -0.00671 0.01474 0.02288 -0.01543 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01938 162 3S -0.01073 0.02081 0.03307 -0.04905 0.00000 163 3PX 0.00787 -0.01461 -0.03019 0.02293 0.00000 164 3PY -0.00022 0.00056 -0.00413 -0.01583 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01833 166 4XX -0.00027 0.00082 0.00030 -0.00094 0.00000 167 4YY 0.00087 -0.00223 -0.00316 0.00219 0.00000 168 4ZZ 0.00000 -0.00010 0.00013 0.00039 0.00000 169 4XY -0.00022 0.00006 0.00043 -0.00042 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00214 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 172 15 O 1S 0.00044 -0.00076 -0.00159 0.00070 0.00000 173 2S -0.00058 0.00093 0.00115 -0.00188 0.00000 174 2PX 0.00056 0.00115 -0.00033 0.00074 0.00000 175 2PY -0.00200 -0.00208 0.00424 -0.00395 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.01175 177 3S -0.00429 0.00812 0.02107 -0.00186 0.00000 178 3PX 0.00061 0.00027 -0.00330 -0.00170 0.00000 179 3PY -0.00028 -0.00360 -0.00049 0.00131 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.01455 181 4XX -0.00010 0.00012 0.00023 -0.00052 0.00000 182 4YY 0.00045 -0.00081 -0.00220 0.00042 0.00000 183 4ZZ 0.00005 -0.00020 -0.00077 -0.00019 0.00000 184 4XY 0.00012 -0.00007 -0.00018 0.00028 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00015 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 187 16 H 1S 0.00324 -0.00817 -0.01100 0.00821 0.00000 188 2S 0.00693 -0.01692 -0.02670 0.01873 0.00000 189 17 H 1S 0.01268 -0.02696 -0.04744 0.00854 0.00000 190 2S 0.01674 -0.03337 -0.08616 -0.00820 0.00000 191 18 H 1S -0.00743 0.01586 -0.03212 -0.01380 0.00000 192 2S -0.01278 0.02557 -0.06268 -0.03388 0.00000 193 19 H 1S -0.00096 0.00126 -0.00384 0.00263 0.00000 194 2S 0.00081 -0.00149 -0.00668 0.00625 0.00000 195 20 H 1S -0.00833 0.01839 -0.00283 0.03644 0.00000 196 2S -0.01263 0.02615 -0.00715 0.06134 0.00000 66 67 68 69 70 66 3S 0.31428 67 3PX 0.00470 0.06571 68 3PY -0.01418 -0.01254 0.05346 69 3PZ 0.00000 0.00000 0.00000 0.12596 70 4XX -0.00373 -0.00341 0.00251 0.00000 0.00127 71 4YY -0.00199 0.00309 -0.00215 0.00000 -0.00069 72 4ZZ -0.01130 0.00044 0.00045 0.00000 0.00023 73 4XY -0.00116 -0.00082 -0.00351 0.00000 0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00064 0.00000 76 6 C 1S 0.01090 -0.00511 -0.00168 0.00000 0.00310 77 2S 0.01325 -0.00382 0.02132 0.00000 -0.00725 78 2PX -0.03629 0.04024 -0.03261 0.00000 -0.00026 79 2PY -0.12779 -0.04139 0.01683 0.00000 0.01165 80 2PZ 0.00000 0.00000 0.00000 0.09469 0.00000 81 3S -0.02496 0.02304 -0.02850 0.00000 -0.01184 82 3PX -0.01758 0.00405 0.00367 0.00000 0.00066 83 3PY -0.01070 -0.02182 0.02402 0.00000 0.00557 84 3PZ 0.00000 0.00000 0.00000 0.06237 0.00000 85 4XX -0.00899 -0.00168 -0.00090 0.00000 0.00043 86 4YY 0.01154 0.00148 -0.00002 0.00000 -0.00030 87 4ZZ -0.00151 0.00045 -0.00091 0.00000 0.00032 88 4XY -0.00133 -0.00081 -0.00267 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00095 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00780 0.00000 91 7 H 1S -0.05724 0.00189 -0.01064 0.00000 0.00100 92 2S -0.05193 -0.00410 -0.02174 0.00000 0.00271 93 8 C 1S 0.01750 0.00232 -0.01054 0.00000 -0.00407 94 2S 0.00308 0.00437 -0.00181 0.00000 0.00622 95 2PX -0.14743 -0.03014 -0.00507 0.00000 0.00528 96 2PY 0.04633 -0.01039 0.03412 0.00000 0.00850 97 2PZ 0.00000 0.00000 0.00000 0.10582 0.00000 98 3S -0.05950 -0.04798 0.04928 0.00000 0.01127 99 3PX -0.00729 0.02043 -0.02408 0.00000 -0.00097 100 3PY -0.02259 -0.02748 0.01024 0.00000 0.00314 101 3PZ 0.00000 0.00000 0.00000 0.07052 0.00000 102 4XX 0.00450 -0.00266 0.00005 0.00000 0.00075 103 4YY -0.00232 0.00155 -0.00018 0.00000 -0.00057 104 4ZZ -0.00104 0.00003 0.00040 0.00000 -0.00030 105 4XY -0.01157 -0.00293 -0.00046 0.00000 0.00048 106 4XZ 0.00000 0.00000 0.00000 -0.00641 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00499 0.00000 108 9 C 1S 0.00897 0.00215 0.01203 0.00000 0.00101 109 2S -0.03084 -0.01034 -0.01051 0.00000 -0.00199 110 2PX 0.05502 0.02666 -0.00381 0.00000 -0.00008 111 2PY -0.02945 0.02603 -0.02336 0.00000 -0.00423 112 2PZ 0.00000 0.00000 0.00000 -0.02330 0.00000 113 3S -0.04861 -0.05449 -0.01538 0.00000 -0.00405 114 3PX -0.02723 -0.02312 0.00325 0.00000 0.00100 115 3PY 0.00094 0.02757 -0.01609 0.00000 -0.00223 116 3PZ 0.00000 0.00000 0.00000 -0.02328 0.00000 117 4XX 0.00060 0.00012 0.00118 0.00000 0.00014 118 4YY 0.00056 0.00055 -0.00069 0.00000 0.00010 119 4ZZ 0.00104 0.00017 0.00060 0.00000 0.00004 120 4XY -0.00608 -0.00233 -0.00025 0.00000 0.00017 121 4XZ 0.00000 0.00000 0.00000 0.00122 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00574 0.00000 123 10 C 1S 0.01799 0.01119 -0.01935 0.00000 -0.00037 124 2S -0.02546 -0.01608 0.02634 0.00000 0.00086 125 2PX -0.03188 -0.02774 -0.02655 0.00000 0.00016 126 2PY -0.05688 -0.00233 0.01304 0.00000 0.00049 127 2PZ 0.00000 0.00000 0.00000 -0.06862 0.00000 128 3S -0.06468 -0.02452 0.03693 0.00000 0.00316 129 3PX -0.00677 -0.00208 -0.01360 0.00000 0.00058 130 3PY -0.03417 -0.00538 0.00772 0.00000 0.00094 131 3PZ 0.00000 0.00000 0.00000 -0.05460 0.00000 132 4XX 0.00111 -0.00190 0.00131 0.00000 0.00011 133 4YY -0.00024 0.00269 -0.00284 0.00000 -0.00028 134 4ZZ 0.00105 0.00057 -0.00063 0.00000 -0.00001 135 4XY -0.00051 -0.00248 0.00007 0.00000 -0.00001 136 4XZ 0.00000 0.00000 0.00000 -0.00061 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 138 11 C 1S 0.00177 -0.01013 0.01241 0.00000 0.00098 139 2S -0.02208 0.02430 -0.01251 0.00000 -0.00180 140 2PX -0.03853 0.03389 0.00915 0.00000 0.00001 141 2PY -0.07807 0.06772 -0.07848 0.00000 -0.00416 142 2PZ 0.00000 0.00000 0.00000 -0.00812 0.00000 143 3S -0.00767 0.05450 -0.04119 0.00000 -0.00687 144 3PX 0.00955 0.01023 -0.01099 0.00000 -0.00089 145 3PY -0.03532 0.03217 -0.03625 0.00000 -0.00410 146 3PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 147 4XX 0.00188 -0.00366 0.00265 0.00000 0.00013 148 4YY -0.00043 0.00148 -0.00242 0.00000 0.00008 149 4ZZ 0.00065 -0.00071 0.00082 0.00000 0.00005 150 4XY 0.00562 -0.00228 -0.00355 0.00000 -0.00003 151 4XZ 0.00000 0.00000 0.00000 -0.00164 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00531 0.00000 153 12 H 1S 0.04264 -0.03448 0.00767 0.00000 0.00067 154 2S 0.05036 -0.04067 -0.00117 0.00000 0.00088 155 13 H 1S 0.01967 0.00422 -0.00497 0.00000 -0.00074 156 2S 0.01529 0.01644 -0.01642 0.00000 -0.00172 157 14 C 1S -0.00738 0.00144 -0.00322 0.00000 -0.00002 158 2S 0.02168 0.00013 -0.00118 0.00000 0.00007 159 2PX -0.05594 -0.04050 -0.01936 0.00000 -0.00021 160 2PY 0.04364 0.01606 -0.01762 0.00000 0.00027 161 2PZ 0.00000 0.00000 0.00000 -0.02046 0.00000 162 3S 0.05337 0.02860 0.00313 0.00000 0.00021 163 3PX -0.04003 -0.03482 -0.00116 0.00000 -0.00007 164 3PY 0.02900 0.02360 -0.00280 0.00000 -0.00018 165 3PZ 0.00000 0.00000 0.00000 -0.01620 0.00000 166 4XX -0.00445 -0.00676 -0.00016 0.00000 0.00012 167 4YY 0.00285 0.00732 0.00061 0.00000 -0.00018 168 4ZZ -0.00035 0.00015 0.00043 0.00000 -0.00001 169 4XY 0.00255 0.00432 -0.00004 0.00000 0.00001 170 4XZ 0.00000 0.00000 0.00000 0.00144 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 172 15 O 1S -0.00058 -0.00875 -0.00555 0.00000 0.00010 173 2S -0.00212 0.01147 0.01065 0.00000 -0.00028 174 2PX -0.02405 -0.01741 0.02946 0.00000 0.00007 175 2PY 0.10466 0.14298 0.00855 0.00000 -0.00122 176 2PZ 0.00000 0.00000 0.00000 0.00164 0.00000 177 3S 0.01215 0.03499 0.02105 0.00000 -0.00022 178 3PX -0.01821 -0.01755 0.01555 0.00000 0.00005 179 3PY 0.06396 0.09194 0.00507 0.00000 -0.00087 180 3PZ 0.00000 0.00000 0.00000 0.00622 0.00000 181 4XX 0.00265 0.00126 -0.00197 0.00000 -0.00003 182 4YY -0.00400 -0.00448 -0.00017 0.00000 0.00002 183 4ZZ -0.00045 -0.00063 0.00007 0.00000 -0.00002 184 4XY -0.00395 -0.00517 -0.00055 0.00000 0.00001 185 4XZ 0.00000 0.00000 0.00000 0.00036 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 187 16 H 1S -0.00048 0.01836 0.00937 0.00000 -0.00065 188 2S 0.00728 0.04064 0.00627 0.00000 -0.00134 189 17 H 1S -0.06664 -0.02315 0.00413 0.00000 0.00839 190 2S -0.04608 -0.01540 0.00480 0.00000 0.00647 191 18 H 1S 0.04478 -0.01387 -0.03403 0.00000 -0.00203 192 2S 0.04934 -0.02538 -0.03564 0.00000 -0.00128 193 19 H 1S 0.02044 -0.00473 0.00632 0.00000 0.00103 194 2S 0.01708 -0.01208 0.02117 0.00000 0.00157 195 20 H 1S 0.04699 0.02199 0.01804 0.00000 -0.00097 196 2S 0.04953 0.02567 0.01479 0.00000 -0.00171 71 72 73 74 75 71 4YY 0.00129 72 4ZZ 0.00019 0.00087 73 4XY -0.00008 0.00005 0.00139 74 4XZ 0.00000 0.00000 0.00000 0.00061 75 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00075 76 6 C 1S -0.00710 0.00175 -0.00015 0.00000 0.00000 77 2S 0.01243 -0.00411 -0.00020 0.00000 0.00000 78 2PX -0.00087 0.00060 0.01288 0.00000 0.00000 79 2PY -0.00533 0.00601 0.00044 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00005 0.01271 81 3S 0.01643 -0.00221 0.00362 0.00000 0.00000 82 3PX -0.00077 0.00000 0.00193 0.00000 0.00000 83 3PY -0.00359 0.00129 -0.00096 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00003 0.00907 85 4XX -0.00008 0.00026 0.00024 0.00000 0.00000 86 4YY -0.00005 -0.00047 0.00007 0.00000 0.00000 87 4ZZ -0.00052 0.00027 -0.00006 0.00000 0.00000 88 4XY 0.00010 -0.00002 0.00101 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00043 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00027 91 7 H 1S 0.00236 0.00059 0.00825 0.00000 0.00000 92 2S -0.00082 0.00120 0.00876 0.00000 0.00000 93 8 C 1S 0.00035 0.00168 0.00519 0.00000 0.00000 94 2S -0.00165 -0.00403 -0.01022 0.00000 0.00000 95 2PX -0.00102 0.00575 0.01152 0.00000 0.00000 96 2PY -0.01272 -0.00294 -0.00050 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00980 -0.00733 98 3S -0.00541 -0.00155 -0.01398 0.00000 0.00000 99 3PX 0.00177 0.00099 0.00496 0.00000 0.00000 100 3PY -0.00501 -0.00064 0.00004 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00685 -0.00500 102 4XX -0.00080 -0.00027 0.00034 0.00000 0.00000 103 4YY 0.00065 0.00008 -0.00009 0.00000 0.00000 104 4ZZ 0.00011 0.00026 0.00041 0.00000 0.00000 105 4XY -0.00012 0.00038 0.00042 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00008 107 4YZ 0.00000 0.00000 0.00000 -0.00035 0.00028 108 9 C 1S -0.00164 -0.00009 0.00084 0.00000 0.00000 109 2S 0.00367 0.00043 -0.00170 0.00000 0.00000 110 2PX -0.00057 0.00033 0.00127 0.00000 0.00000 111 2PY 0.01010 -0.00004 -0.00592 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00983 -0.00615 113 3S 0.00286 0.00080 0.00128 0.00000 0.00000 114 3PX -0.00098 0.00057 0.00113 0.00000 0.00000 115 3PY 0.00269 -0.00039 0.00003 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00660 -0.00449 117 4XX -0.00035 0.00001 0.00020 0.00000 0.00000 118 4YY 0.00011 -0.00011 -0.00032 0.00000 0.00000 119 4ZZ -0.00013 0.00002 0.00010 0.00000 0.00000 120 4XY 0.00001 0.00015 0.00035 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00003 122 4YZ 0.00000 0.00000 0.00000 0.00032 -0.00030 123 10 C 1S 0.00040 -0.00027 -0.00002 0.00000 0.00000 124 2S -0.00113 0.00035 -0.00001 0.00000 0.00000 125 2PX -0.00038 0.00009 0.00291 0.00000 0.00000 126 2PY -0.00087 0.00026 -0.00042 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00011 128 3S -0.00262 0.00104 -0.00081 0.00000 0.00000 129 3PX -0.00097 -0.00018 0.00265 0.00000 0.00000 130 3PY -0.00027 0.00046 -0.00103 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 -0.00032 0.00126 132 4XX -0.00029 0.00000 -0.00001 0.00000 0.00000 133 4YY 0.00054 -0.00002 0.00002 0.00000 0.00000 134 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00003 -0.00001 -0.00016 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00060 -0.00022 137 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00013 138 11 C 1S -0.00151 -0.00006 -0.00100 0.00000 0.00000 139 2S 0.00317 0.00041 0.00174 0.00000 0.00000 140 2PX 0.00090 -0.00002 0.00094 0.00000 0.00000 141 2PY 0.00873 0.00043 0.00616 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 -0.00908 -0.00007 143 3S 0.00666 0.00038 0.00399 0.00000 0.00000 144 3PX 0.00052 -0.00044 0.00204 0.00000 0.00000 145 3PY 0.00546 0.00046 0.00201 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 -0.00670 0.00042 147 4XX -0.00035 -0.00001 -0.00022 0.00000 0.00000 148 4YY 0.00019 -0.00008 0.00036 0.00000 0.00000 149 4ZZ -0.00014 0.00002 -0.00013 0.00000 0.00000 150 4XY -0.00010 -0.00015 0.00036 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 152 4YZ 0.00000 0.00000 0.00000 -0.00032 -0.00029 153 12 H 1S -0.00227 -0.00028 -0.00080 0.00000 0.00000 154 2S -0.00277 -0.00068 0.00047 0.00000 0.00000 155 13 H 1S 0.00155 -0.00003 0.00019 0.00000 0.00000 156 2S 0.00326 -0.00003 -0.00016 0.00000 0.00000 157 14 C 1S 0.00056 0.00000 -0.00018 0.00000 0.00000 158 2S -0.00126 -0.00012 0.00025 0.00000 0.00000 159 2PX 0.00193 0.00016 -0.00049 0.00000 0.00000 160 2PY -0.00179 -0.00014 0.00081 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00108 -0.00056 162 3S -0.00161 -0.00071 -0.00049 0.00000 0.00000 163 3PX 0.00107 0.00059 0.00012 0.00000 0.00000 164 3PY 0.00028 -0.00016 -0.00055 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00063 -0.00005 166 4XX -0.00027 0.00004 0.00022 0.00000 0.00000 167 4YY 0.00044 -0.00002 -0.00025 0.00000 0.00000 168 4ZZ 0.00003 0.00000 -0.00003 0.00000 0.00000 169 4XY 0.00002 -0.00008 -0.00013 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00056 0.00033 171 4YZ 0.00000 0.00000 0.00000 0.00011 -0.00007 172 15 O 1S 0.00007 0.00010 0.00013 0.00000 0.00000 173 2S -0.00003 -0.00015 -0.00025 0.00000 0.00000 174 2PX -0.00048 0.00046 0.00083 0.00000 0.00000 175 2PY 0.00207 -0.00113 -0.00285 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 -0.00481 0.00289 177 3S -0.00071 -0.00039 -0.00009 0.00000 0.00000 178 3PX -0.00026 0.00033 0.00057 0.00000 0.00000 179 3PY 0.00165 -0.00074 -0.00210 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 -0.00372 0.00213 181 4XX 0.00003 -0.00002 -0.00006 0.00000 0.00000 182 4YY 0.00004 0.00005 0.00005 0.00000 0.00000 183 4ZZ 0.00004 0.00001 -0.00001 0.00000 0.00000 184 4XY -0.00002 0.00003 0.00006 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00015 -0.00009 186 4YZ 0.00000 0.00000 0.00000 0.00011 -0.00007 187 16 H 1S 0.00163 -0.00011 -0.00105 0.00000 0.00000 188 2S 0.00327 -0.00013 -0.00169 0.00000 0.00000 189 17 H 1S -0.00536 0.00075 0.00302 0.00000 0.00000 190 2S -0.00454 0.00108 0.00478 0.00000 0.00000 191 18 H 1S 0.00047 -0.00027 0.00128 0.00000 0.00000 192 2S -0.00061 -0.00064 0.00229 0.00000 0.00000 193 19 H 1S -0.00010 -0.00006 -0.00112 0.00000 0.00000 194 2S -0.00011 -0.00007 -0.00226 0.00000 0.00000 195 20 H 1S -0.00118 -0.00021 0.00152 0.00000 0.00000 196 2S -0.00070 -0.00054 0.00181 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.06347 0.32921 78 2PX -0.00075 -0.00603 0.43004 79 2PY -0.00110 0.00433 -0.00396 0.41882 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32975 81 3S -0.17893 0.27435 0.04937 -0.09709 0.00000 82 3PX -0.00184 0.02152 0.11412 0.02899 0.00000 83 3PY 0.00449 0.00412 -0.01505 0.17263 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22611 85 4XX -0.01993 0.00202 0.00636 0.01674 0.00000 86 4YY -0.01759 -0.00257 0.00223 -0.01580 0.00000 87 4ZZ -0.01122 -0.01610 -0.00091 0.00055 0.00000 88 4XY -0.00198 0.00307 0.01830 0.00037 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00831 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00111 91 7 H 1S -0.06071 0.11550 0.23695 0.12601 0.00000 92 2S -0.01391 0.02626 0.20938 0.10188 0.00000 93 8 C 1S -0.00446 0.00902 0.00943 -0.01422 0.00000 94 2S 0.00940 -0.01947 -0.01883 0.02641 0.00000 95 2PX -0.00621 0.01038 0.00164 -0.03827 0.00000 96 2PY 0.01518 -0.03076 -0.02503 0.04387 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00853 98 3S 0.01496 -0.02307 -0.10407 0.13887 0.00000 99 3PX -0.00032 -0.00158 0.01784 -0.06605 0.00000 100 3PY 0.00556 -0.00963 0.01507 -0.01181 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01344 102 4XX 0.00166 -0.00319 -0.00113 0.00626 0.00000 103 4YY -0.00208 0.00443 0.00196 -0.00910 0.00000 104 4ZZ -0.00027 0.00056 0.00050 -0.00125 0.00000 105 4XY 0.00083 -0.00189 -0.00071 0.00492 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00446 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00661 108 9 C 1S 0.00228 -0.00445 -0.00339 0.00866 0.00000 109 2S -0.00543 0.01058 0.00519 -0.01793 0.00000 110 2PX 0.00080 -0.00014 0.00224 0.00399 0.00000 111 2PY -0.01100 0.02213 0.01229 -0.03863 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06125 113 3S -0.00783 0.01613 0.04572 -0.08609 0.00000 114 3PX -0.00442 0.00669 0.00669 -0.00633 0.00000 115 3PY -0.00349 0.00791 0.03798 -0.04281 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05744 117 4XX 0.00030 -0.00064 -0.00047 0.00087 0.00000 118 4YY 0.00038 -0.00075 0.00035 0.00089 0.00000 119 4ZZ 0.00004 -0.00013 -0.00045 0.00025 0.00000 120 4XY -0.00041 0.00065 -0.00013 -0.00214 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00140 122 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00067 123 10 C 1S 0.00021 -0.00061 0.00095 0.00140 0.00000 124 2S -0.00044 0.00091 -0.00259 -0.00432 0.00000 125 2PX 0.00055 -0.00242 -0.00170 -0.00257 0.00000 126 2PY -0.00110 0.00089 -0.00165 -0.00759 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.01131 128 3S -0.00274 0.00284 0.00751 -0.00080 0.00000 129 3PX 0.00128 -0.00283 0.00487 0.00123 0.00000 130 3PY -0.00116 0.00088 -0.00140 0.01139 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.02129 132 4XX 0.00027 -0.00052 0.00010 0.00087 0.00000 133 4YY -0.00046 0.00095 0.00043 -0.00157 0.00000 134 4ZZ -0.00002 0.00001 -0.00002 -0.00028 0.00000 135 4XY -0.00010 0.00013 0.00016 -0.00006 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00340 137 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 138 11 C 1S 0.00177 -0.00417 0.00151 0.00907 0.00000 139 2S -0.00408 0.00867 -0.00193 -0.01885 0.00000 140 2PX -0.00131 0.00227 0.00165 -0.00349 0.00000 141 2PY -0.00902 0.01811 -0.00325 -0.03997 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.02794 143 3S -0.01384 0.02676 -0.01169 -0.10571 0.00000 144 3PX 0.00050 0.00085 -0.00878 -0.00523 0.00000 145 3PY -0.00958 0.01820 -0.00783 -0.06076 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.01888 147 4XX 0.00032 -0.00076 -0.00005 0.00123 0.00000 148 4YY 0.00003 -0.00010 0.00018 0.00019 0.00000 149 4ZZ 0.00004 -0.00023 0.00031 0.00031 0.00000 150 4XY 0.00062 -0.00132 0.00078 0.00202 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00125 152 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00175 153 12 H 1S 0.00326 -0.00651 0.00124 0.01205 0.00000 154 2S 0.00501 -0.01026 0.00248 0.01970 0.00000 155 13 H 1S -0.00097 0.00273 0.00120 -0.00181 0.00000 156 2S -0.00274 0.00598 0.00245 -0.00358 0.00000 157 14 C 1S -0.00073 0.00119 0.00031 -0.00358 0.00000 158 2S 0.00153 -0.00285 -0.00083 0.00693 0.00000 159 2PX -0.00270 0.00402 0.00148 -0.01291 0.00000 160 2PY 0.00207 -0.00421 0.00038 0.00884 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01499 162 3S 0.00633 -0.01016 -0.00507 0.02871 0.00000 163 3PX -0.00313 0.00549 -0.00446 -0.00996 0.00000 164 3PY 0.00097 -0.00091 -0.00903 0.01212 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00835 166 4XX 0.00032 -0.00065 -0.00031 0.00116 0.00000 167 4YY -0.00048 0.00101 0.00015 -0.00172 0.00000 168 4ZZ -0.00005 0.00006 0.00006 -0.00036 0.00000 169 4XY 0.00002 -0.00011 -0.00015 -0.00006 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00386 171 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00063 172 15 O 1S 0.00000 0.00004 -0.00009 -0.00003 0.00000 173 2S -0.00013 0.00012 -0.00093 0.00082 0.00000 174 2PX 0.00032 0.00040 0.00015 0.00132 0.00000 175 2PY -0.00170 0.00378 0.00059 -0.00464 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.03355 177 3S 0.00065 -0.00132 0.00712 -0.00360 0.00000 178 3PX 0.00031 0.00006 -0.00173 0.00316 0.00000 179 3PY -0.00158 0.00331 0.00006 -0.00568 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.02675 181 4XX -0.00005 0.00002 -0.00027 0.00029 0.00000 182 4YY -0.00005 0.00009 -0.00045 0.00021 0.00000 183 4ZZ -0.00007 0.00009 -0.00033 0.00026 0.00000 184 4XY -0.00001 -0.00001 0.00004 -0.00001 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00077 186 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00063 187 16 H 1S -0.00183 0.00387 0.00031 -0.00686 0.00000 188 2S -0.00391 0.00814 -0.00050 -0.01415 0.00000 189 17 H 1S 0.00694 -0.01558 -0.01350 0.02005 0.00000 190 2S 0.00352 -0.00923 -0.00405 0.03987 0.00000 191 18 H 1S -0.00069 0.00104 -0.00298 -0.00328 0.00000 192 2S 0.00329 -0.00606 0.00086 0.00579 0.00000 193 19 H 1S -0.00817 0.01915 -0.03019 0.01590 0.00000 194 2S -0.01376 0.02964 -0.06134 0.02284 0.00000 195 20 H 1S 0.01313 -0.02825 0.02578 -0.03759 0.00000 196 2S 0.01754 -0.03233 0.04453 -0.07257 0.00000 81 82 83 84 85 81 3S 0.33160 82 3PX 0.00850 0.04472 83 3PY -0.06002 0.00979 0.08610 84 3PZ 0.00000 0.00000 0.00000 0.15678 85 4XX 0.00065 0.00293 0.00533 0.00000 0.00141 86 4YY 0.00012 -0.00031 -0.00527 0.00000 -0.00075 87 4ZZ -0.01238 -0.00134 0.00016 0.00000 -0.00001 88 4XY 0.00682 0.00355 -0.00039 0.00000 0.00046 89 4XZ 0.00000 0.00000 0.00000 -0.00544 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00067 0.00000 91 7 H 1S 0.10308 0.07707 0.04300 0.00000 0.01071 92 2S 0.03363 0.05743 0.03059 0.00000 0.00946 93 8 C 1S 0.02212 -0.00139 -0.00432 0.00000 -0.00019 94 2S -0.03795 0.00283 0.00542 0.00000 0.00048 95 2PX 0.06060 -0.02682 -0.04188 0.00000 -0.00028 96 2PY -0.12813 0.03628 0.02812 0.00000 0.00079 97 2PZ 0.00000 0.00000 0.00000 -0.01539 0.00000 98 3S -0.10547 0.00101 0.06328 0.00000 0.00401 99 3PX 0.04390 -0.01768 -0.03763 0.00000 -0.00233 100 3PY -0.03156 0.02731 -0.01153 0.00000 0.00009 101 3PZ 0.00000 0.00000 0.00000 -0.01476 0.00000 102 4XX -0.00808 0.00062 0.00313 0.00000 0.00022 103 4YY 0.00878 -0.00059 -0.00427 0.00000 -0.00031 104 4ZZ 0.00158 -0.00019 -0.00025 0.00000 -0.00004 105 4XY 0.00043 -0.00141 0.00022 0.00000 0.00025 106 4XZ 0.00000 0.00000 0.00000 -0.00288 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00484 0.00000 108 9 C 1S -0.02353 0.00562 0.00763 0.00000 0.00021 109 2S 0.04133 -0.00741 -0.01441 0.00000 -0.00058 110 2PX -0.01516 -0.00086 0.01145 0.00000 0.00004 111 2PY 0.09081 -0.02828 -0.02502 0.00000 -0.00100 112 2PZ 0.00000 0.00000 0.00000 -0.05122 0.00000 113 3S 0.06305 0.01609 -0.05178 0.00000 -0.00248 114 3PX 0.00648 0.01037 -0.00778 0.00000 0.00026 115 3PY 0.03883 0.00089 -0.02436 0.00000 -0.00101 116 3PZ 0.00000 0.00000 0.00000 -0.04610 0.00000 117 4XX -0.00296 0.00050 0.00080 0.00000 0.00002 118 4YY -0.00025 -0.00003 0.00014 0.00000 0.00004 119 4ZZ -0.00126 0.00024 0.00045 0.00000 0.00000 120 4XY 0.00292 -0.00079 -0.00215 0.00000 -0.00005 121 4XZ 0.00000 0.00000 0.00000 -0.00087 0.00000 122 4YZ 0.00000 0.00000 0.00000 -0.00079 0.00000 123 10 C 1S 0.01147 -0.00462 -0.00201 0.00000 0.00014 124 2S -0.01585 0.00583 0.00136 0.00000 -0.00027 125 2PX 0.02287 0.00373 -0.01832 0.00000 0.00005 126 2PY 0.00448 -0.00363 -0.00785 0.00000 -0.00023 127 2PZ 0.00000 0.00000 0.00000 0.00537 0.00000 128 3S -0.01120 0.01224 -0.00046 0.00000 0.00064 129 3PX 0.00271 0.00408 -0.00761 0.00000 0.00004 130 3PY 0.00363 -0.00179 0.00285 0.00000 0.00056 131 3PZ 0.00000 0.00000 0.00000 0.01399 0.00000 132 4XX -0.00270 0.00064 0.00108 0.00000 0.00002 133 4YY 0.00477 -0.00078 -0.00178 0.00000 -0.00003 134 4ZZ 0.00034 -0.00023 -0.00008 0.00000 -0.00001 135 4XY 0.00072 -0.00009 0.00004 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 -0.00264 0.00000 137 4YZ 0.00000 0.00000 0.00000 -0.00037 0.00000 138 11 C 1S -0.01391 -0.00034 0.00957 0.00000 0.00034 139 2S 0.02680 -0.00096 -0.01829 0.00000 -0.00076 140 2PX 0.00716 -0.00649 -0.00525 0.00000 0.00002 141 2PY 0.11554 -0.01196 -0.06271 0.00000 -0.00113 142 2PZ 0.00000 0.00000 0.00000 0.01854 0.00000 143 3S 0.07686 -0.01016 -0.06708 0.00000 -0.00416 144 3PX 0.00450 -0.00591 -0.00511 0.00000 -0.00066 145 3PY 0.07338 -0.01072 -0.04789 0.00000 -0.00180 146 3PZ 0.00000 0.00000 0.00000 0.01392 0.00000 147 4XX -0.00408 0.00057 0.00188 0.00000 0.00003 148 4YY 0.00248 -0.00050 -0.00083 0.00000 0.00002 149 4ZZ -0.00110 0.00019 0.00061 0.00000 0.00001 150 4XY -0.00081 -0.00036 0.00057 0.00000 0.00010 151 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 152 4YZ 0.00000 0.00000 0.00000 -0.00150 0.00000 153 12 H 1S -0.03055 0.00566 0.01593 0.00000 0.00035 154 2S -0.03107 0.00256 0.01769 0.00000 0.00080 155 13 H 1S 0.00545 0.00141 -0.00010 0.00000 -0.00006 156 2S 0.02405 -0.00408 -0.00476 0.00000 -0.00003 157 14 C 1S 0.00784 -0.00141 -0.00467 0.00000 -0.00011 158 2S -0.01328 0.00274 0.00669 0.00000 0.00019 159 2PX 0.04074 -0.00361 -0.02312 0.00000 -0.00022 160 2PY -0.01001 -0.00046 0.00572 0.00000 0.00021 161 2PZ 0.00000 0.00000 0.00000 -0.00885 0.00000 162 3S -0.03687 -0.00026 0.02371 0.00000 0.00063 163 3PX 0.01979 -0.00056 -0.01181 0.00000 -0.00029 164 3PY -0.00683 -0.00856 0.01081 0.00000 0.00023 165 3PZ 0.00000 0.00000 0.00000 -0.00470 0.00000 166 4XX -0.00128 0.00196 -0.00063 0.00000 0.00002 167 4YY 0.00250 -0.00264 0.00040 0.00000 -0.00005 168 4ZZ -0.00002 0.00010 -0.00009 0.00000 -0.00002 169 4XY 0.00003 -0.00120 0.00048 0.00000 0.00001 170 4XZ 0.00000 0.00000 0.00000 0.00333 0.00000 171 4YZ 0.00000 0.00000 0.00000 -0.00044 0.00000 172 15 O 1S 0.00347 -0.00001 -0.00214 0.00000 0.00005 173 2S -0.00544 -0.00021 0.00432 0.00000 -0.00008 174 2PX -0.02130 0.01410 0.00568 0.00000 -0.00015 175 2PY -0.00626 -0.03288 0.02457 0.00000 -0.00012 176 2PZ 0.00000 0.00000 0.00000 0.03104 0.00000 177 3S -0.01740 0.00408 0.00804 0.00000 -0.00015 178 3PX -0.01168 0.00851 0.00305 0.00000 -0.00005 179 3PY 0.00019 -0.02292 0.01405 0.00000 -0.00015 180 3PZ 0.00000 0.00000 0.00000 0.02399 0.00000 181 4XX 0.00103 -0.00097 0.00002 0.00000 0.00001 182 4YY 0.00087 0.00047 -0.00076 0.00000 0.00000 183 4ZZ 0.00013 -0.00006 0.00008 0.00000 0.00000 184 4XY 0.00086 0.00102 -0.00106 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 -0.00087 0.00000 186 4YZ 0.00000 0.00000 0.00000 -0.00061 0.00000 187 16 H 1S 0.00672 -0.00697 0.00138 0.00000 -0.00017 188 2S 0.02056 -0.01686 -0.00023 0.00000 -0.00039 189 17 H 1S -0.02520 -0.00459 -0.00506 0.00000 0.00108 190 2S -0.02201 -0.00583 0.01021 0.00000 0.00212 191 18 H 1S 0.02186 -0.00568 -0.00626 0.00000 0.00104 192 2S 0.01330 -0.00849 -0.00260 0.00000 0.00249 193 19 H 1S 0.03390 -0.01723 0.02361 0.00000 -0.00256 194 2S 0.02762 -0.02211 0.03011 0.00000 -0.00315 195 20 H 1S -0.04484 0.00299 -0.00828 0.00000 -0.00550 196 2S -0.03448 0.00589 -0.02077 0.00000 -0.00716 86 87 88 89 90 86 4YY 0.00123 87 4ZZ 0.00020 0.00092 88 4XY -0.00014 -0.00021 0.00142 89 4XZ 0.00000 0.00000 0.00000 0.00040 90 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00058 91 7 H 1S -0.00489 -0.00601 0.01281 0.00000 0.00000 92 2S -0.00425 -0.00206 0.01208 0.00000 0.00000 93 8 C 1S -0.00015 -0.00034 0.00228 0.00000 0.00000 94 2S 0.00067 0.00074 -0.00474 0.00000 0.00000 95 2PX -0.00146 -0.00079 0.00695 0.00000 0.00000 96 2PY 0.00206 0.00093 -0.00741 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00327 -0.00776 98 3S -0.00467 0.00134 -0.00832 0.00000 0.00000 99 3PX 0.00178 -0.00007 0.00331 0.00000 0.00000 100 3PY 0.00160 0.00012 -0.00284 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00257 -0.00538 102 4XX 0.00002 0.00008 0.00000 0.00000 0.00000 103 4YY 0.00018 -0.00019 0.00016 0.00000 0.00000 104 4ZZ -0.00006 0.00000 0.00016 0.00000 0.00000 105 4XY -0.00035 0.00008 0.00033 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00040 107 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00028 108 9 C 1S -0.00001 0.00020 -0.00066 0.00000 0.00000 109 2S -0.00007 -0.00044 0.00135 0.00000 0.00000 110 2PX -0.00008 0.00029 -0.00052 0.00000 0.00000 111 2PY -0.00082 -0.00068 0.00297 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00073 0.00116 113 3S 0.00304 -0.00091 0.00203 0.00000 0.00000 114 3PX 0.00018 -0.00032 -0.00047 0.00000 0.00000 115 3PY 0.00132 -0.00045 0.00119 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00062 0.00113 117 4XX 0.00002 0.00001 -0.00010 0.00000 0.00000 118 4YY -0.00002 0.00004 -0.00006 0.00000 0.00000 119 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 120 4XY -0.00001 -0.00005 0.00025 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00014 122 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00043 123 10 C 1S 0.00008 0.00004 0.00012 0.00000 0.00000 124 2S 0.00000 -0.00014 -0.00021 0.00000 0.00000 125 2PX 0.00047 -0.00009 0.00056 0.00000 0.00000 126 2PY 0.00027 -0.00042 -0.00011 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00233 0.00578 128 3S -0.00046 -0.00031 -0.00099 0.00000 0.00000 129 3PX 0.00046 -0.00002 0.00026 0.00000 0.00000 130 3PY -0.00063 -0.00011 -0.00020 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 -0.00217 0.00475 132 4XX 0.00003 0.00001 0.00000 0.00000 0.00000 133 4YY -0.00004 -0.00001 0.00002 0.00000 0.00000 134 4ZZ 0.00002 0.00000 0.00001 0.00000 0.00000 135 4XY 0.00001 -0.00002 0.00013 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 138 11 C 1S 0.00003 0.00003 0.00059 0.00000 0.00000 139 2S -0.00010 -0.00019 -0.00127 0.00000 0.00000 140 2PX -0.00026 -0.00019 -0.00062 0.00000 0.00000 141 2PY -0.00008 -0.00038 -0.00215 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00127 143 3S 0.00244 -0.00103 -0.00095 0.00000 0.00000 144 3PX 0.00048 -0.00007 0.00034 0.00000 0.00000 145 3PY 0.00076 -0.00068 -0.00063 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 -0.00052 0.00104 147 4XX 0.00002 0.00001 0.00010 0.00000 0.00000 148 4YY -0.00002 0.00001 0.00004 0.00000 0.00000 149 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 150 4XY 0.00004 0.00002 0.00031 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00016 152 4YZ 0.00000 0.00000 0.00000 0.00017 -0.00043 153 12 H 1S 0.00015 0.00017 0.00126 0.00000 0.00000 154 2S 0.00014 0.00019 0.00246 0.00000 0.00000 155 13 H 1S -0.00027 0.00013 0.00006 0.00000 0.00000 156 2S -0.00050 0.00003 0.00029 0.00000 0.00000 157 14 C 1S 0.00000 -0.00010 0.00040 0.00000 0.00000 158 2S 0.00014 0.00017 -0.00087 0.00000 0.00000 159 2PX 0.00026 -0.00034 0.00090 0.00000 0.00000 160 2PY 0.00034 0.00011 -0.00109 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00068 162 3S -0.00039 0.00058 -0.00134 0.00000 0.00000 163 3PX 0.00003 -0.00025 0.00074 0.00000 0.00000 164 3PY -0.00057 0.00009 -0.00005 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00072 166 4XX 0.00007 0.00002 -0.00012 0.00000 0.00000 167 4YY -0.00011 -0.00003 0.00023 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY -0.00003 -0.00001 0.00004 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00012 171 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00003 172 15 O 1S 0.00004 0.00004 -0.00006 0.00000 0.00000 173 2S -0.00009 -0.00007 0.00007 0.00000 0.00000 174 2PX -0.00005 0.00015 -0.00013 0.00000 0.00000 175 2PY -0.00117 -0.00018 0.00141 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 -0.00038 -0.00075 177 3S 0.00010 -0.00002 -0.00014 0.00000 0.00000 178 3PX -0.00005 0.00011 -0.00013 0.00000 0.00000 179 3PY -0.00077 -0.00017 0.00107 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 -0.00020 -0.00080 181 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 183 4ZZ -0.00001 0.00000 0.00001 0.00000 0.00000 184 4XY 0.00004 0.00000 -0.00004 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 186 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 187 16 H 1S -0.00041 -0.00010 0.00086 0.00000 0.00000 188 2S -0.00070 -0.00028 0.00170 0.00000 0.00000 189 17 H 1S -0.00057 0.00027 0.00062 0.00000 0.00000 190 2S -0.00161 -0.00001 0.00253 0.00000 0.00000 191 18 H 1S -0.00031 -0.00002 0.00099 0.00000 0.00000 192 2S -0.00098 -0.00003 0.00243 0.00000 0.00000 193 19 H 1S 0.00012 -0.00009 -0.00083 0.00000 0.00000 194 2S -0.00009 -0.00039 -0.00205 0.00000 0.00000 195 20 H 1S 0.00849 0.00072 -0.00485 0.00000 0.00000 196 2S 0.00871 0.00120 -0.00237 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21683 92 2S 0.16624 0.14910 93 8 C 1S 0.00707 0.00552 2.05361 94 2S -0.01558 -0.01288 -0.06377 0.32916 95 2PX 0.00867 0.03392 -0.00284 0.00125 0.43183 96 2PY -0.02201 -0.02549 -0.00097 -0.00141 0.00480 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.03040 -0.03098 -0.19821 0.30685 -0.01711 99 3PX -0.00538 0.00814 0.00949 0.00319 0.14979 100 3PY -0.00334 -0.00698 -0.00161 0.01377 0.02009 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00047 0.00178 -0.02013 0.00194 0.00597 103 4YY -0.00008 -0.00102 -0.01773 -0.00189 0.00033 104 4ZZ 0.00027 0.00012 -0.01110 -0.01625 -0.00033 105 4XY 0.00133 0.00305 -0.00176 0.00294 0.01890 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00185 -0.00227 0.01783 -0.03619 0.00124 109 2S 0.00310 0.00303 -0.03605 0.06367 -0.00321 110 2PX -0.00053 -0.00288 -0.00295 0.00962 0.02590 111 2PY 0.00669 0.00804 -0.08019 0.16378 -0.01262 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00580 0.00199 0.00758 0.01734 0.02157 114 3PX 0.00332 -0.00048 -0.00928 0.00388 0.03199 115 3PY 0.01019 0.00805 0.00307 0.01598 -0.00308 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX -0.00034 -0.00029 0.00310 -0.00749 0.00063 118 4YY 0.00008 0.00016 -0.00649 0.01153 -0.00094 119 4ZZ -0.00027 -0.00033 0.00189 -0.00430 0.00027 120 4XY 0.00013 0.00100 -0.00055 0.00068 0.01410 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00092 0.00202 -0.00345 0.00899 -0.00593 124 2S -0.00254 -0.00356 0.00902 -0.02069 0.01498 125 2PX 0.00032 0.00376 0.01004 -0.02571 0.01663 126 2PY -0.00190 0.00097 0.01117 -0.02734 0.00915 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00394 -0.00019 -0.00535 -0.00937 0.02958 129 3PX 0.00280 0.00468 0.00997 -0.02069 0.02753 130 3PY 0.00325 0.00302 -0.00898 0.00522 -0.00116 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00018 0.00031 0.00098 -0.00197 -0.00007 133 4YY 0.00004 -0.00026 -0.00175 0.00402 -0.00160 134 4ZZ -0.00009 -0.00002 0.00007 0.00015 0.00024 135 4XY 0.00039 0.00056 -0.00115 0.00216 -0.00160 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00336 0.00487 -0.00295 0.00494 -0.00726 139 2S -0.00653 -0.00980 0.00478 -0.00957 0.01450 140 2PX -0.00122 -0.00239 0.00686 -0.01393 0.01417 141 2PY -0.01193 -0.01812 0.00403 -0.00653 0.02440 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.03082 -0.03096 0.02985 -0.04284 0.06905 144 3PX -0.00555 -0.00292 0.01409 -0.01937 0.01994 145 3PY -0.01651 -0.01728 0.00713 -0.01014 0.02703 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00036 0.00078 0.00018 -0.00068 -0.00083 148 4YY 0.00015 0.00015 -0.00017 0.00045 0.00092 149 4ZZ 0.00020 0.00020 -0.00037 0.00046 -0.00029 150 4XY 0.00127 0.00246 0.00038 -0.00098 0.00118 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00513 0.00937 -0.00074 0.00078 -0.00462 154 2S 0.00963 0.01804 0.00334 -0.00627 0.00459 155 13 H 1S 0.00035 -0.00233 -0.00763 0.01737 -0.00416 156 2S 0.00193 -0.00076 -0.01433 0.02923 -0.01394 157 14 C 1S 0.00028 0.00139 -0.00384 0.00746 0.00657 158 2S -0.00119 -0.00272 0.00870 -0.01772 -0.01630 159 2PX 0.00141 0.00513 -0.01133 0.02445 0.01661 160 2PY -0.00121 -0.00189 0.01262 -0.02675 -0.01444 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00096 -0.00234 0.01493 -0.02145 -0.04716 163 3PX -0.00135 0.00023 -0.01250 0.02133 0.03156 164 3PY -0.00175 -0.00062 0.00231 -0.00318 -0.01328 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00017 -0.00038 0.00079 -0.00169 0.00139 167 4YY 0.00026 0.00063 -0.00176 0.00403 0.00047 168 4ZZ -0.00006 -0.00011 -0.00022 0.00034 -0.00015 169 4XY -0.00001 0.00029 0.00101 -0.00195 -0.00219 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.00001 0.00068 -0.00120 0.00311 0.00406 173 2S -0.00018 -0.00172 0.00221 -0.00600 -0.00968 174 2PX -0.00040 -0.00520 -0.00644 0.01091 0.01539 175 2PY 0.00151 0.00503 0.00717 -0.01352 -0.03773 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00130 -0.00247 0.00755 -0.01706 -0.01780 178 3PX -0.00057 -0.00327 -0.00467 0.00838 0.01006 179 3PY 0.00074 0.00359 0.00279 -0.00533 -0.02335 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX -0.00006 0.00017 0.00054 -0.00104 -0.00167 182 4YY -0.00004 0.00004 -0.00093 0.00186 0.00222 183 4ZZ -0.00004 -0.00004 -0.00013 0.00020 -0.00033 184 4XY 0.00001 -0.00011 -0.00018 0.00042 0.00040 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00095 0.00176 -0.00642 0.01422 -0.00107 188 2S 0.00124 0.00378 -0.01084 0.02402 0.00225 189 17 H 1S -0.00187 0.01462 -0.06123 0.11651 0.23909 190 2S 0.01413 0.02788 -0.01398 0.02641 0.18408 191 18 H 1S 0.00312 0.01015 0.00332 -0.00655 0.01115 192 2S 0.01025 0.02394 0.00504 -0.01036 0.01894 193 19 H 1S -0.01024 -0.02194 -0.00090 0.00268 -0.00102 194 2S -0.02251 -0.03597 -0.00140 0.00349 0.00087 195 20 H 1S -0.02264 -0.02137 0.00276 -0.00491 0.00981 196 2S -0.02278 -0.02071 0.00547 -0.00972 0.01528 96 97 98 99 100 96 2PY 0.43230 97 2PZ 0.00000 0.31728 98 3S 0.03099 0.00000 0.41251 99 3PX -0.02971 0.00000 -0.05294 0.08219 100 3PY 0.17617 0.00000 0.02582 -0.01952 0.12408 101 3PZ 0.00000 0.21295 0.00000 0.00000 0.00000 102 4XX 0.01839 0.00000 0.00409 0.00089 0.00607 103 4YY -0.01382 0.00000 -0.00390 0.00113 -0.00358 104 4ZZ -0.00022 0.00000 -0.01359 -0.00030 -0.00087 105 4XY -0.00148 0.00000 0.00384 0.00483 -0.00030 106 4XZ 0.00000 -0.00620 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00551 0.00000 0.00000 0.00000 108 9 C 1S 0.08090 0.00000 0.00600 -0.00226 0.00387 109 2S -0.16484 0.00000 0.02449 -0.00736 -0.02439 110 2PX -0.00984 0.00000 0.00096 0.04203 -0.00045 111 2PY -0.32659 0.00000 0.13836 0.03322 -0.14460 112 2PZ 0.00000 0.23036 0.00000 0.00000 0.00000 113 3S -0.12833 0.00000 -0.00415 -0.01777 0.06701 114 3PX 0.02329 0.00000 0.02339 -0.00366 0.04819 115 3PY -0.03018 0.00000 -0.02946 0.02043 -0.01307 116 3PZ 0.00000 0.15003 0.00000 0.00000 0.00000 117 4XX 0.01211 0.00000 -0.00887 -0.00017 0.00572 118 4YY -0.00503 0.00000 0.01233 0.00035 -0.00325 119 4ZZ 0.00634 0.00000 -0.00211 0.00016 0.00091 120 4XY -0.00005 0.00000 0.00085 0.00385 0.00051 121 4XZ 0.00000 0.00232 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.01181 0.00000 0.00000 0.00000 123 10 C 1S -0.01478 0.00000 -0.00755 0.01180 -0.00886 124 2S 0.03558 0.00000 -0.00889 -0.01011 0.02355 125 2PX 0.03366 0.00000 -0.03917 -0.02569 0.02894 126 2PY 0.03641 0.00000 -0.06409 -0.01169 0.04390 127 2PZ 0.00000 -0.03319 0.00000 0.00000 0.00000 128 3S 0.07816 0.00000 0.01571 -0.01952 0.05408 129 3PX 0.06472 0.00000 -0.03460 0.00193 0.02269 130 3PY -0.00241 0.00000 0.00225 -0.01047 0.00980 131 3PZ 0.00000 -0.03673 0.00000 0.00000 0.00000 132 4XX 0.00411 0.00000 -0.00193 -0.00138 0.00332 133 4YY -0.00976 0.00000 0.00291 0.00170 -0.00576 134 4ZZ -0.00016 0.00000 -0.00002 0.00059 -0.00046 135 4XY -0.00631 0.00000 0.00288 -0.00225 -0.00181 136 4XZ 0.00000 0.01165 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00223 0.00000 0.00000 0.00000 138 11 C 1S -0.00407 0.00000 0.02297 -0.01601 -0.00549 139 2S 0.00970 0.00000 -0.03394 0.02415 0.00921 140 2PX 0.02208 0.00000 -0.04396 0.01939 0.01553 141 2PY -0.01605 0.00000 -0.08097 0.03614 -0.00216 142 2PZ 0.00000 -0.13047 0.00000 0.00000 0.00000 143 3S 0.01334 0.00000 -0.11569 0.06415 0.00241 144 3PX 0.01310 0.00000 -0.03786 0.01669 0.00168 145 3PY -0.03405 0.00000 -0.05491 0.02637 -0.00895 146 3PZ 0.00000 -0.10860 0.00000 0.00000 0.00000 147 4XX 0.00185 0.00000 0.00139 -0.00231 0.00115 148 4YY -0.00224 0.00000 -0.00014 0.00143 -0.00178 149 4ZZ 0.00007 0.00000 0.00146 -0.00083 0.00004 150 4XY -0.00120 0.00000 -0.00275 0.00087 -0.00144 151 4XZ 0.00000 -0.00027 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00152 0.00000 0.00000 0.00000 153 12 H 1S -0.00183 0.00000 0.02439 -0.01096 -0.00487 154 2S -0.00536 0.00000 0.01101 -0.00924 -0.00930 155 13 H 1S -0.03355 0.00000 0.03657 0.00765 -0.03150 156 2S -0.07114 0.00000 0.03451 0.01205 -0.05171 157 14 C 1S -0.01324 0.00000 0.01769 0.00385 -0.01508 158 2S 0.03069 0.00000 -0.04069 -0.00109 0.03284 159 2PX -0.04238 0.00000 0.02716 -0.00737 0.02062 160 2PY 0.03645 0.00000 -0.08289 0.01659 0.04576 161 2PZ 0.00000 0.02693 0.00000 0.00000 0.00000 162 3S 0.05258 0.00000 -0.04692 0.00376 0.00220 163 3PX -0.05417 0.00000 0.04666 -0.00447 0.01054 164 3PY -0.01568 0.00000 -0.02368 0.01457 -0.02649 165 3PZ 0.00000 0.00979 0.00000 0.00000 0.00000 166 4XX 0.00485 0.00000 0.00243 -0.00419 0.01000 167 4YY -0.01098 0.00000 0.00052 0.00449 -0.01450 168 4ZZ -0.00054 0.00000 0.00192 -0.00020 -0.00114 169 4XY 0.00415 0.00000 -0.00534 0.00125 -0.00492 170 4XZ 0.00000 -0.01148 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00313 0.00000 0.00000 0.00000 172 15 O 1S -0.00219 0.00000 -0.00585 0.00517 0.01619 173 2S -0.00086 0.00000 0.01107 -0.01372 -0.02720 174 2PX -0.01203 0.00000 0.09755 -0.02714 -0.01547 175 2PY -0.01078 0.00000 -0.10804 0.06198 -0.17178 176 2PZ 0.00000 -0.09249 0.00000 0.00000 0.00000 177 3S 0.03762 0.00000 0.00619 -0.01742 -0.04729 178 3PX -0.01414 0.00000 0.06149 -0.01754 -0.00118 179 3PY -0.01409 0.00000 -0.06804 0.04081 -0.11540 180 3PZ 0.00000 -0.07037 0.00000 0.00000 0.00000 181 4XX -0.00034 0.00000 -0.00708 0.00205 0.00142 182 4YY -0.00334 0.00000 0.00541 -0.00125 0.00287 183 4ZZ -0.00192 0.00000 0.00111 -0.00032 -0.00038 184 4XY -0.00038 0.00000 0.00328 -0.00244 0.00574 185 4XZ 0.00000 0.00257 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00221 0.00000 0.00000 0.00000 187 16 H 1S -0.03197 0.00000 0.01862 0.00552 -0.05500 188 2S -0.07343 0.00000 0.01347 0.02180 -0.10001 189 17 H 1S 0.12606 0.00000 0.11202 0.07223 0.06070 190 2S 0.10243 0.00000 0.02551 0.05456 0.02291 191 18 H 1S -0.00524 0.00000 -0.03175 0.01739 -0.00201 192 2S -0.00552 0.00000 -0.03098 0.01692 -0.00253 193 19 H 1S 0.00217 0.00000 0.00628 -0.00031 0.00108 194 2S 0.00169 0.00000 0.02439 -0.00628 -0.00219 195 20 H 1S -0.00761 0.00000 -0.03247 0.01607 -0.00665 196 2S -0.01553 0.00000 -0.04522 0.02199 -0.00891 101 102 103 104 105 101 3PZ 0.14477 102 4XX 0.00000 0.00145 103 4YY 0.00000 -0.00070 0.00104 104 4ZZ 0.00000 -0.00003 0.00021 0.00093 105 4XY 0.00000 0.00037 -0.00010 -0.00018 0.00151 106 4XZ -0.00401 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00339 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00327 -0.00661 0.00197 -0.00057 109 2S 0.00000 -0.00773 0.01176 -0.00446 0.00115 110 2PX 0.00000 -0.00138 0.00045 0.00035 -0.01327 111 2PY 0.00000 -0.01263 0.00680 -0.00656 0.00213 112 2PZ 0.14588 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00895 0.01273 -0.00209 -0.00256 114 3PX 0.00000 0.00001 0.00077 -0.00001 -0.00187 115 3PY 0.00000 -0.00168 0.00074 -0.00063 0.00039 116 3PZ 0.09571 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00049 -0.00025 0.00030 -0.00007 118 4YY 0.00000 -0.00008 -0.00007 -0.00047 0.00006 119 4ZZ 0.00000 0.00027 -0.00045 0.00028 -0.00007 120 4XY 0.00000 0.00024 -0.00001 -0.00006 0.00110 121 4XZ 0.00232 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00826 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 -0.00054 -0.00025 0.00007 -0.00191 124 2S 0.00000 0.00142 0.00066 0.00019 0.00389 125 2PX 0.00000 0.00199 0.00232 0.00000 0.00894 126 2PY 0.00000 0.00132 0.00234 -0.00010 0.00597 127 2PZ -0.04285 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00265 -0.00071 0.00005 0.00615 129 3PX 0.00000 0.00356 -0.00127 0.00045 0.00426 130 3PY 0.00000 -0.00010 0.00076 -0.00049 0.00299 131 3PZ -0.03851 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00015 0.00013 0.00002 -0.00002 133 4YY 0.00000 -0.00041 0.00009 -0.00012 -0.00013 134 4ZZ 0.00000 -0.00001 -0.00008 0.00003 -0.00016 135 4XY 0.00000 -0.00023 0.00033 -0.00014 0.00038 136 4XZ 0.00817 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00094 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00021 -0.00027 -0.00036 0.00036 139 2S 0.00000 -0.00060 0.00046 0.00046 -0.00098 140 2PX 0.00000 0.00084 -0.00082 0.00027 -0.00130 141 2PY 0.00000 -0.00224 0.00172 0.00035 0.00129 142 2PZ -0.10678 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 -0.00127 0.00254 0.00182 -0.00038 144 3PX 0.00000 0.00135 -0.00077 0.00060 -0.00037 145 3PY 0.00000 -0.00273 0.00272 0.00046 0.00146 146 3PZ -0.08512 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00016 0.00003 -0.00002 0.00034 148 4YY 0.00000 -0.00003 -0.00006 0.00001 -0.00014 149 4ZZ 0.00000 0.00000 -0.00001 -0.00001 -0.00002 150 4XY 0.00000 0.00029 -0.00011 -0.00001 0.00025 151 4XZ -0.00090 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00115 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00091 -0.00015 -0.00007 0.00114 154 2S 0.00000 0.00202 -0.00060 -0.00003 0.00268 155 13 H 1S 0.00000 -0.00134 -0.00074 -0.00017 -0.00206 156 2S 0.00000 -0.00290 0.00003 -0.00058 -0.00203 157 14 C 1S 0.00000 -0.00045 0.00018 -0.00038 0.00232 158 2S 0.00000 0.00081 0.00016 0.00078 -0.00502 159 2PX 0.00000 -0.00013 -0.00242 -0.00063 0.00839 160 2PY 0.00000 0.00070 0.00196 0.00060 -0.00740 161 2PZ 0.02048 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00207 -0.00233 0.00109 -0.00663 163 3PX 0.00000 -0.00206 0.00135 -0.00081 0.00278 164 3PY 0.00000 -0.00036 0.00028 0.00007 -0.00242 165 3PZ 0.00822 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00011 0.00015 0.00001 -0.00003 167 4YY 0.00000 -0.00030 0.00008 -0.00014 0.00033 168 4ZZ 0.00000 -0.00005 -0.00002 0.00000 0.00007 169 4XY 0.00000 0.00035 -0.00046 0.00011 0.00050 170 4XZ -0.00708 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00218 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 -0.00010 -0.00024 0.00001 -0.00011 173 2S 0.00000 0.00019 0.00021 0.00001 0.00012 174 2PX 0.00000 -0.00213 0.00238 -0.00058 -0.00218 175 2PY 0.00000 0.00115 -0.00061 0.00030 0.00037 176 2PZ -0.05503 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00125 0.00016 0.00028 -0.00007 178 3PX 0.00000 -0.00151 0.00150 -0.00041 -0.00173 179 3PY 0.00000 0.00067 -0.00063 0.00011 0.00124 180 3PZ -0.04234 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00004 -0.00006 0.00005 -0.00017 182 4YY 0.00000 -0.00013 0.00002 -0.00006 0.00018 183 4ZZ 0.00000 -0.00009 0.00004 0.00000 0.00000 184 4XY 0.00000 -0.00005 -0.00004 0.00001 0.00008 185 4XZ 0.00136 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00133 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 -0.00061 -0.00088 -0.00027 0.00279 188 2S 0.00000 -0.00177 -0.00032 -0.00069 0.00436 189 17 H 1S 0.00000 0.01056 -0.00484 -0.00589 0.01254 190 2S 0.00000 0.00922 -0.00471 -0.00183 0.01155 191 18 H 1S 0.00000 0.00127 -0.00072 0.00019 0.00063 192 2S 0.00000 0.00250 -0.00141 0.00019 0.00137 193 19 H 1S 0.00000 -0.00014 -0.00020 0.00014 0.00017 194 2S 0.00000 -0.00022 -0.00014 0.00012 0.00033 195 20 H 1S 0.00000 -0.00084 0.00109 0.00023 -0.00044 196 2S 0.00000 -0.00146 0.00191 0.00046 -0.00064 106 107 108 109 110 106 4XZ 0.00034 107 4YZ -0.00020 0.00069 108 9 C 1S 0.00000 0.00000 2.05306 109 2S 0.00000 0.00000 -0.06370 0.33143 110 2PX 0.00000 0.00000 -0.00095 -0.00176 0.42193 111 2PY 0.00000 0.00000 -0.00149 0.00399 0.00232 112 2PZ -0.00030 -0.01379 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.19308 0.30007 0.08126 114 3PX 0.00000 0.00000 -0.00846 0.02400 0.08440 115 3PY 0.00000 0.00000 0.00802 -0.02556 -0.02621 116 3PZ 0.00023 -0.00928 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.01738 -0.00302 -0.00074 118 4YY 0.00000 0.00000 -0.01702 -0.00317 0.00126 119 4ZZ 0.00000 0.00000 -0.01162 -0.01516 0.00025 120 4XY 0.00000 0.00000 0.00040 -0.00053 -0.01475 121 4XZ 0.00000 0.00012 0.00000 0.00000 0.00000 122 4YZ -0.00030 0.00003 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.01623 -0.03273 0.06723 124 2S 0.00000 0.00000 -0.03267 0.05759 -0.13279 125 2PX 0.00000 0.00000 -0.06802 0.14084 -0.24705 126 2PY 0.00000 0.00000 -0.03530 0.06967 -0.14320 127 2PZ 0.00173 -0.00831 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00406 0.01928 -0.18186 129 3PX 0.00000 0.00000 -0.00480 0.01788 -0.09963 130 3PY 0.00000 0.00000 -0.00211 0.01845 -0.06893 131 3PZ 0.00164 -0.00556 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.00477 0.00767 0.00086 133 4YY 0.00000 0.00000 0.00067 -0.00251 0.00194 134 4ZZ 0.00000 0.00000 0.00185 -0.00422 0.00620 135 4XY 0.00000 0.00000 -0.00487 0.00960 -0.01176 136 4XZ 0.00002 -0.00047 0.00000 0.00000 0.00000 137 4YZ -0.00007 -0.00020 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 -0.00332 0.00887 -0.01472 139 2S 0.00000 0.00000 0.00867 -0.02020 0.03721 140 2PX 0.00000 0.00000 0.01517 -0.03761 0.05158 141 2PY 0.00000 0.00000 -0.00249 0.00659 -0.01178 142 2PZ -0.00082 0.00057 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 -0.00568 -0.00769 0.04920 144 3PX 0.00000 0.00000 0.00068 -0.01142 0.03201 145 3PY 0.00000 0.00000 -0.01119 0.01738 -0.02772 146 3PZ -0.00029 0.00113 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 -0.00187 0.00418 -0.01090 148 4YY 0.00000 0.00000 0.00111 -0.00208 0.00531 149 4ZZ 0.00000 0.00000 0.00008 0.00017 0.00025 150 4XY 0.00000 0.00000 -0.00083 0.00185 -0.00313 151 4XZ 0.00002 -0.00027 0.00000 0.00000 0.00000 152 4YZ -0.00025 0.00036 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 -0.00814 0.01841 -0.03357 154 2S 0.00000 0.00000 -0.01278 0.02640 -0.05998 155 13 H 1S 0.00000 0.00000 0.01174 -0.02539 0.03293 156 2S 0.00000 0.00000 0.01659 -0.03116 0.03926 157 14 C 1S 0.00000 0.00000 0.01452 -0.02815 -0.06377 158 2S 0.00000 0.00000 -0.03031 0.05447 0.13717 159 2PX 0.00000 0.00000 0.05733 -0.11533 -0.21768 160 2PY 0.00000 0.00000 -0.04210 0.08230 0.15674 161 2PZ 0.00143 -0.00402 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00855 -0.00555 0.15124 163 3PX 0.00000 0.00000 -0.00238 0.00135 -0.03085 164 3PY 0.00000 0.00000 0.00149 0.00364 0.05180 165 3PZ 0.00109 -0.00234 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 -0.00558 0.00894 0.00065 167 4YY 0.00000 0.00000 0.00186 -0.00440 -0.00505 168 4ZZ 0.00000 0.00000 0.00118 -0.00272 -0.00311 169 4XY 0.00000 0.00000 0.00704 -0.01315 -0.01844 170 4XZ 0.00004 0.00061 0.00000 0.00000 0.00000 171 4YZ 0.00001 -0.00018 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 -0.00194 0.00384 0.00958 173 2S 0.00000 0.00000 0.00545 -0.01042 -0.02307 174 2PX 0.00000 0.00000 -0.02442 0.05126 0.08995 175 2PY 0.00000 0.00000 0.02419 -0.04037 -0.06724 176 2PZ 0.00125 0.00296 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 -0.00146 0.00008 -0.04273 178 3PX 0.00000 0.00000 -0.01461 0.03155 0.07024 179 3PY 0.00000 0.00000 0.02167 -0.03864 -0.06783 180 3PZ 0.00061 0.00287 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00054 -0.00067 0.00242 182 4YY 0.00000 0.00000 0.00065 -0.00067 -0.00027 183 4ZZ 0.00000 0.00000 0.00018 -0.00006 0.00011 184 4XY 0.00000 0.00000 0.00017 -0.00060 -0.00112 185 4XZ -0.00008 0.00000 0.00000 0.00000 0.00000 186 4YZ -0.00004 -0.00005 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.01892 -0.03783 -0.05184 188 2S 0.00000 0.00000 0.02973 -0.05656 -0.09470 189 17 H 1S 0.00000 0.00000 0.01144 -0.02647 -0.01729 190 2S 0.00000 0.00000 0.01958 -0.03731 -0.07010 191 18 H 1S 0.00000 0.00000 0.00082 -0.00227 0.00196 192 2S 0.00000 0.00000 0.00148 -0.00284 -0.00267 193 19 H 1S 0.00000 0.00000 -0.00020 0.00039 -0.00156 194 2S 0.00000 0.00000 -0.00077 0.00153 -0.00227 195 20 H 1S 0.00000 0.00000 -0.00142 0.00294 -0.00053 196 2S 0.00000 0.00000 -0.00155 0.00375 -0.00139 111 112 113 114 115 111 2PY 0.42910 112 2PZ 0.00000 0.34378 113 3S -0.03930 0.00000 0.48723 114 3PX -0.03821 0.00000 0.10647 0.06050 115 3PY 0.06282 0.00000 -0.05355 -0.02188 0.04428 116 3PZ 0.00000 0.22239 0.00000 0.00000 0.00000 117 4XX -0.01430 0.00000 -0.00125 -0.00012 0.00046 118 4YY 0.01238 0.00000 -0.00560 -0.00054 0.00132 119 4ZZ -0.00028 0.00000 -0.01154 -0.00065 0.00060 120 4XY 0.00068 0.00000 -0.00164 -0.00112 0.00039 121 4XZ 0.00000 -0.00196 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00370 0.00000 0.00000 0.00000 123 10 C 1S 0.03830 0.00000 0.01199 -0.00085 0.00087 124 2S -0.08012 0.00000 0.01142 -0.02175 0.00139 125 2PX -0.14448 0.00000 0.09443 -0.00379 -0.02233 126 2PY -0.05865 0.00000 0.08201 -0.04418 0.01148 127 2PZ 0.00000 0.16564 0.00000 0.00000 0.00000 128 3S -0.08559 0.00000 -0.02365 -0.00930 0.01411 129 3PX -0.09296 0.00000 -0.01321 -0.01053 -0.00357 130 3PY 0.00740 0.00000 0.01345 -0.01463 0.00890 131 3PZ 0.00000 0.10614 0.00000 0.00000 0.00000 132 4XX -0.00942 0.00000 0.01021 0.00078 -0.00277 133 4YY 0.01226 0.00000 -0.00702 0.00013 0.00264 134 4ZZ 0.00286 0.00000 -0.00160 0.00117 -0.00002 135 4XY 0.00144 0.00000 0.00677 -0.00085 -0.00095 136 4XZ 0.00000 0.01188 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00538 0.00000 0.00000 0.00000 138 11 C 1S -0.00223 0.00000 -0.01219 0.01192 -0.00411 139 2S 0.00613 0.00000 0.00544 -0.01149 0.00825 140 2PX 0.01145 0.00000 -0.04228 -0.01190 0.03573 141 2PY 0.00213 0.00000 -0.01085 0.01892 0.03114 142 2PZ 0.00000 -0.02502 0.00000 0.00000 0.00000 143 3S -0.02859 0.00000 0.02225 -0.01537 0.01079 144 3PX -0.01847 0.00000 -0.00768 -0.00243 0.00399 145 3PY 0.01874 0.00000 0.01329 0.00125 0.01905 146 3PZ 0.00000 -0.03914 0.00000 0.00000 0.00000 147 4XX -0.00412 0.00000 0.00336 -0.00281 -0.00154 148 4YY 0.00241 0.00000 -0.00312 0.00215 0.00035 149 4ZZ -0.00014 0.00000 -0.00009 0.00094 -0.00020 150 4XY -0.00163 0.00000 0.00243 -0.00115 -0.00161 151 4XZ 0.00000 0.00598 0.00000 0.00000 0.00000 152 4YZ 0.00000 -0.00595 0.00000 0.00000 0.00000 153 12 H 1S -0.01454 0.00000 0.03141 -0.01016 -0.02662 154 2S -0.02348 0.00000 0.02713 -0.01343 -0.02555 155 13 H 1S 0.03832 0.00000 -0.06156 0.01358 0.00294 156 2S 0.08942 0.00000 -0.07208 0.00521 0.01305 157 14 C 1S 0.03986 0.00000 0.00084 -0.01581 -0.01545 158 2S -0.08329 0.00000 0.02485 0.03063 0.02196 159 2PX 0.14249 0.00000 -0.08402 -0.01213 0.06578 160 2PY -0.08715 0.00000 0.15584 0.05886 -0.00921 161 2PZ 0.00000 0.09862 0.00000 0.00000 0.00000 162 3S -0.06989 0.00000 -0.07895 -0.01159 0.02513 163 3PX 0.06813 0.00000 0.07133 0.02231 -0.00655 164 3PY 0.01547 0.00000 -0.01905 -0.01150 0.00339 165 3PZ 0.00000 0.05405 0.00000 0.00000 0.00000 166 4XX -0.01119 0.00000 0.02655 0.00987 -0.00622 167 4YY 0.01539 0.00000 -0.02592 -0.01149 0.00481 168 4ZZ 0.00270 0.00000 -0.00036 -0.00131 -0.00165 169 4XY 0.00368 0.00000 -0.02820 -0.00867 0.00631 170 4XZ 0.00000 -0.01415 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00499 0.00000 0.00000 0.00000 172 15 O 1S 0.00143 0.00000 0.00781 -0.00415 0.01806 173 2S 0.00441 0.00000 -0.00671 0.01732 -0.03027 174 2PX -0.03104 0.00000 0.14907 0.04135 -0.11268 175 2PY 0.03394 0.00000 -0.35784 -0.16101 0.04648 176 2PZ 0.00000 -0.06053 0.00000 0.00000 0.00000 177 3S -0.05199 0.00000 -0.03303 0.00183 -0.06041 178 3PX -0.01016 0.00000 0.10959 0.03602 -0.06551 179 3PY 0.03967 0.00000 -0.25608 -0.11207 0.04036 180 3PZ 0.00000 -0.06022 0.00000 0.00000 0.00000 181 4XX 0.00128 0.00000 -0.00487 -0.00098 0.00671 182 4YY 0.00448 0.00000 0.00701 0.00266 -0.00055 183 4ZZ 0.00212 0.00000 0.00164 -0.00008 -0.00049 184 4XY 0.00075 0.00000 0.00789 0.00452 0.00065 185 4XZ 0.00000 -0.00047 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 187 16 H 1S 0.05214 0.00000 -0.15550 -0.05539 0.02837 188 2S 0.11521 0.00000 -0.21574 -0.08706 0.03942 189 17 H 1S -0.04288 0.00000 -0.03577 0.01519 -0.00438 190 2S -0.06935 0.00000 -0.08615 -0.01677 -0.00534 191 18 H 1S -0.00183 0.00000 0.00463 -0.00333 0.00167 192 2S -0.00607 0.00000 0.00407 -0.00416 -0.00181 193 19 H 1S -0.00073 0.00000 -0.00209 0.00052 -0.00048 194 2S 0.00043 0.00000 -0.00850 0.00182 -0.00591 195 20 H 1S 0.00597 0.00000 0.00907 -0.00273 0.00812 196 2S 0.01187 0.00000 0.01375 -0.00554 0.01179 116 117 118 119 120 116 3PZ 0.14749 117 4XX 0.00000 0.00129 118 4YY 0.00000 -0.00057 0.00107 119 4ZZ 0.00000 0.00019 0.00023 0.00083 120 4XY 0.00000 -0.00010 0.00003 0.00003 0.00138 121 4XZ -0.00134 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00280 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 -0.00467 0.00050 0.00177 -0.00493 124 2S 0.00000 0.00816 -0.00266 -0.00415 0.00936 125 2PX 0.00000 -0.00284 -0.00233 -0.00513 0.01067 126 2PY 0.00000 0.00993 -0.01112 -0.00332 -0.00242 127 2PZ 0.09818 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00816 -0.00249 -0.00228 0.01140 129 3PX 0.00000 0.00067 -0.00128 -0.00074 0.00476 130 3PY 0.00000 0.00210 -0.00262 -0.00085 -0.00031 131 3PZ 0.06259 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00036 -0.00052 -0.00029 -0.00035 133 4YY 0.00000 -0.00064 0.00081 0.00008 0.00035 134 4ZZ 0.00000 -0.00030 0.00007 0.00027 -0.00041 135 4XY 0.00000 -0.00043 0.00009 -0.00036 0.00045 136 4XZ 0.00822 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00319 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 -0.00197 0.00112 0.00010 0.00081 139 2S 0.00000 0.00425 -0.00208 0.00012 -0.00200 140 2PX 0.00000 0.01023 -0.00412 -0.00015 -0.00300 141 2PY 0.00000 -0.00416 0.00221 -0.00011 0.00194 142 2PZ -0.03078 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00238 -0.00286 0.00018 -0.00100 144 3PX 0.00000 0.00250 -0.00136 0.00010 -0.00080 145 3PY 0.00000 -0.00199 0.00039 -0.00052 0.00228 146 3PZ -0.03538 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00027 -0.00032 -0.00018 0.00026 148 4YY 0.00000 -0.00038 0.00037 0.00010 0.00006 149 4ZZ 0.00000 -0.00017 0.00008 0.00003 0.00001 150 4XY 0.00000 -0.00032 -0.00002 -0.00002 0.00005 151 4XZ 0.00349 0.00000 0.00000 0.00000 0.00000 152 4YZ -0.00392 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 -0.00236 0.00012 -0.00018 0.00094 154 2S 0.00000 -0.00261 -0.00007 -0.00049 0.00234 155 13 H 1S 0.00000 -0.00401 0.00692 0.00058 0.00516 156 2S 0.00000 -0.00640 0.00768 0.00115 0.00269 157 14 C 1S 0.00000 -0.00419 -0.00066 0.00157 0.00591 158 2S 0.00000 0.00725 -0.00056 -0.00368 -0.01161 159 2PX 0.00000 0.00099 0.00258 0.00462 0.01023 160 2PY 0.00000 0.00829 -0.00939 -0.00339 -0.00171 161 2PZ 0.04537 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00614 -0.00012 -0.00124 -0.01331 163 3PX 0.00000 -0.00329 0.00130 0.00046 0.00363 164 3PY 0.00000 0.00102 -0.00165 -0.00024 -0.00084 165 3PZ 0.02469 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00033 -0.00052 -0.00029 0.00028 167 4YY 0.00000 -0.00064 0.00076 0.00012 -0.00012 168 4ZZ 0.00000 -0.00042 0.00002 0.00020 0.00037 169 4XY 0.00000 0.00047 0.00009 0.00047 0.00049 170 4XZ -0.01073 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00262 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 -0.00139 0.00031 -0.00035 -0.00016 173 2S 0.00000 0.00257 -0.00029 0.00064 0.00022 174 2PX 0.00000 -0.01030 0.00263 -0.00046 -0.00189 175 2PY 0.00000 0.00101 -0.00023 0.00093 0.00057 176 2PZ -0.07018 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00094 -0.00039 0.00062 0.00105 178 3PX 0.00000 -0.00546 0.00138 -0.00038 -0.00178 179 3PY 0.00000 0.00075 0.00051 0.00100 0.00083 180 3PZ -0.05901 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00072 -0.00028 -0.00008 -0.00021 182 4YY 0.00000 -0.00033 0.00023 0.00005 0.00006 183 4ZZ 0.00000 -0.00015 0.00002 0.00002 0.00002 184 4XY 0.00000 0.00006 0.00013 0.00001 -0.00006 185 4XZ 0.00143 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00141 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 -0.00273 0.00614 0.00085 -0.00311 188 2S 0.00000 -0.00477 0.00682 0.00180 0.00060 189 17 H 1S 0.00000 0.00127 0.00215 0.00036 0.00898 190 2S 0.00000 0.00252 -0.00048 0.00114 0.00828 191 18 H 1S 0.00000 0.00037 -0.00019 -0.00007 0.00020 192 2S 0.00000 0.00054 -0.00039 -0.00007 0.00055 193 19 H 1S 0.00000 0.00005 -0.00002 0.00001 -0.00008 194 2S 0.00000 0.00016 -0.00018 0.00005 -0.00004 195 20 H 1S 0.00000 -0.00021 -0.00008 -0.00006 0.00056 196 2S 0.00000 -0.00030 -0.00017 -0.00006 0.00082 121 122 123 124 125 121 4XZ 0.00051 122 4YZ 0.00019 0.00061 123 10 C 1S 0.00000 0.00000 2.05305 124 2S 0.00000 0.00000 -0.06307 0.32795 125 2PX 0.00000 0.00000 0.00118 -0.00480 0.42516 126 2PY 0.00000 0.00000 0.00065 0.00456 -0.00495 127 2PZ -0.01035 -0.00746 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 -0.18157 0.27743 0.05572 129 3PX 0.00000 0.00000 -0.00759 0.01269 0.15698 130 3PY 0.00000 0.00000 -0.00224 -0.01832 0.01750 131 3PZ -0.00724 -0.00568 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.01683 -0.00355 0.00308 133 4YY 0.00000 0.00000 -0.02076 0.00317 -0.00077 134 4ZZ 0.00000 0.00000 -0.01110 -0.01624 -0.00046 135 4XY 0.00000 0.00000 0.00013 -0.00064 0.01720 136 4XZ 0.00025 0.00040 0.00000 0.00000 0.00000 137 4YZ -0.00024 -0.00006 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.01788 -0.03734 0.06973 139 2S 0.00000 0.00000 -0.03725 0.06694 -0.14609 140 2PX 0.00000 0.00000 -0.07101 0.14524 -0.22914 141 2PY 0.00000 0.00000 0.04212 -0.08853 0.15433 142 2PZ -0.00962 -0.00845 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 0.01905 0.00452 -0.06744 144 3PX 0.00000 0.00000 -0.00302 0.02759 -0.04855 145 3PY 0.00000 0.00000 0.01753 -0.03014 0.07589 146 3PZ -0.00647 -0.00627 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 -0.00367 0.00623 0.00391 148 4YY 0.00000 0.00000 0.00077 -0.00299 0.00263 149 4ZZ 0.00000 0.00000 0.00179 -0.00426 0.00501 150 4XY 0.00000 0.00000 0.00493 -0.00966 0.01028 151 4XZ -0.00036 -0.00022 0.00000 0.00000 0.00000 152 4YZ 0.00016 0.00023 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.01300 -0.02821 0.04582 154 2S 0.00000 0.00000 0.01834 -0.03408 0.09352 155 13 H 1S 0.00000 0.00000 -0.06043 0.11473 -0.00398 156 2S 0.00000 0.00000 -0.01425 0.02702 -0.00106 157 14 C 1S 0.00000 0.00000 -0.00490 0.01053 0.01721 158 2S 0.00000 0.00000 0.01107 -0.02344 -0.04189 159 2PX 0.00000 0.00000 -0.01470 0.02993 0.05605 160 2PY 0.00000 0.00000 0.00042 0.00067 -0.01560 161 2PZ 0.00641 -0.00278 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.01739 -0.02893 -0.11777 163 3PX 0.00000 0.00000 -0.00060 -0.00059 -0.00222 164 3PY 0.00000 0.00000 0.00091 0.00010 -0.04632 165 3PZ 0.00378 -0.00181 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 -0.00192 0.00412 0.00848 167 4YY 0.00000 0.00000 0.00135 -0.00265 -0.00551 168 4ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00057 169 4XY 0.00000 0.00000 -0.00129 0.00265 0.00521 170 4XZ 0.00056 -0.00041 0.00000 0.00000 0.00000 171 4YZ 0.00023 -0.00001 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00112 -0.00245 -0.00582 173 2S 0.00000 0.00000 -0.00282 0.00550 0.00893 174 2PX 0.00000 0.00000 0.01053 -0.02195 -0.04397 175 2PY 0.00000 0.00000 0.00009 0.00057 0.00775 176 2PZ 0.00999 -0.00638 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 -0.00489 0.01052 0.05763 178 3PX 0.00000 0.00000 0.00705 -0.01494 -0.04333 179 3PY 0.00000 0.00000 -0.00019 0.00098 0.00811 180 3PZ 0.00641 -0.00416 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00011 -0.00025 -0.00167 182 4YY 0.00000 0.00000 0.00009 -0.00042 -0.00277 183 4ZZ 0.00000 0.00000 -0.00002 -0.00020 -0.00187 184 4XY 0.00000 0.00000 -0.00016 0.00016 0.00054 185 4XZ -0.00059 0.00031 0.00000 0.00000 0.00000 186 4YZ -0.00024 0.00016 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00533 -0.01199 -0.01461 188 2S 0.00000 0.00000 0.00141 -0.00417 -0.01297 189 17 H 1S 0.00000 0.00000 -0.00793 0.01762 0.02941 190 2S 0.00000 0.00000 -0.01343 0.02617 0.06154 191 18 H 1S 0.00000 0.00000 -0.00200 0.00342 -0.00573 192 2S 0.00000 0.00000 -0.00346 0.00535 -0.00487 193 19 H 1S 0.00000 0.00000 -0.00151 0.00308 -0.00445 194 2S 0.00000 0.00000 -0.00187 0.00444 -0.00696 195 20 H 1S 0.00000 0.00000 -0.00020 0.00033 0.00114 196 2S 0.00000 0.00000 -0.00103 0.00197 -0.00128 126 127 128 129 130 126 2PY 0.42532 127 2PZ 0.00000 0.32645 128 3S 0.00348 0.00000 0.30502 129 3PX 0.00068 0.00000 0.03140 0.07308 130 3PY 0.13361 0.00000 0.00391 0.00175 0.05291 131 3PZ 0.00000 0.22530 0.00000 0.00000 0.00000 132 4XX 0.01280 0.00000 -0.00350 0.00077 0.00370 133 4YY -0.02102 0.00000 0.00390 -0.00040 -0.00626 134 4ZZ 0.00055 0.00000 -0.01231 -0.00072 0.00120 135 4XY -0.00079 0.00000 0.00185 0.00463 0.00128 136 4XZ 0.00000 -0.00295 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00760 0.00000 0.00000 0.00000 138 11 C 1S -0.04322 0.00000 0.01704 0.01518 0.00528 139 2S 0.08650 0.00000 0.00498 -0.03819 0.00935 140 2PX 0.14858 0.00000 0.10920 -0.06892 0.02391 141 2PY -0.07015 0.00000 -0.05654 0.07352 -0.01784 142 2PZ 0.00000 0.24943 0.00000 0.00000 0.00000 143 3S 0.07480 0.00000 -0.07479 0.00352 -0.00774 144 3PX 0.02578 0.00000 0.00127 -0.00737 -0.00652 145 3PY -0.01236 0.00000 -0.02057 0.03229 -0.00317 146 3PZ 0.00000 0.16241 0.00000 0.00000 0.00000 147 4XX 0.01047 0.00000 0.00516 0.00106 0.00336 148 4YY -0.01366 0.00000 -0.00195 0.00125 -0.00411 149 4ZZ -0.00381 0.00000 -0.00132 0.00112 -0.00047 150 4XY 0.00089 0.00000 -0.01055 0.00390 0.00058 151 4XZ 0.00000 0.01123 0.00000 0.00000 0.00000 152 4YZ 0.00000 -0.00659 0.00000 0.00000 0.00000 153 12 H 1S -0.00513 0.00000 -0.04365 0.01104 0.00238 154 2S -0.00752 0.00000 -0.03941 0.02890 0.00322 155 13 H 1S -0.26811 0.00000 0.09959 0.00200 -0.08968 156 2S -0.23189 0.00000 0.02323 -0.00190 -0.07021 157 14 C 1S -0.00194 0.00000 0.00014 0.00445 -0.00768 158 2S 0.00553 0.00000 -0.01994 -0.01005 0.00539 159 2PX 0.00287 0.00000 0.11718 0.01123 0.04158 160 2PY -0.02055 0.00000 0.00954 -0.02391 -0.01461 161 2PZ 0.00000 0.01585 0.00000 0.00000 0.00000 162 3S 0.02745 0.00000 -0.05616 -0.02278 -0.00161 163 3PX -0.00169 0.00000 0.00605 -0.01486 0.00491 164 3PY -0.01085 0.00000 -0.01455 -0.01863 -0.00984 165 3PZ 0.00000 0.00745 0.00000 0.00000 0.00000 166 4XX 0.00141 0.00000 0.00511 0.00069 0.00034 167 4YY -0.00018 0.00000 -0.00539 -0.00018 0.00023 168 4ZZ 0.00004 0.00000 -0.00149 -0.00019 -0.00090 169 4XY 0.00196 0.00000 0.00849 0.00386 0.00334 170 4XZ 0.00000 -0.00845 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00038 0.00000 0.00000 0.00000 172 15 O 1S 0.00014 0.00000 -0.00495 0.00452 -0.00518 173 2S 0.00137 0.00000 0.02014 -0.01411 0.01643 174 2PX -0.01323 0.00000 -0.10778 -0.02611 -0.03656 175 2PY 0.02229 0.00000 -0.01824 0.03296 0.00368 176 2PZ 0.00000 -0.05808 0.00000 0.00000 0.00000 177 3S -0.00544 0.00000 0.00974 0.01054 0.00627 178 3PX -0.00743 0.00000 -0.06397 -0.02556 -0.02009 179 3PY 0.01982 0.00000 -0.00311 0.02320 0.00888 180 3PZ 0.00000 -0.04702 0.00000 0.00000 0.00000 181 4XX 0.00031 0.00000 0.00380 -0.00039 0.00149 182 4YY 0.00014 0.00000 -0.00103 -0.00156 -0.00004 183 4ZZ 0.00085 0.00000 -0.00129 -0.00090 -0.00011 184 4XY -0.00064 0.00000 0.00251 -0.00059 0.00088 185 4XZ 0.00000 0.00217 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 187 16 H 1S 0.00981 0.00000 -0.01920 0.01156 0.01020 188 2S -0.00397 0.00000 -0.01148 0.01083 0.00799 189 17 H 1S 0.01857 0.00000 0.04372 0.03520 0.00680 190 2S 0.04018 0.00000 0.04598 0.04888 0.01388 191 18 H 1S 0.00383 0.00000 0.00644 -0.00681 0.00029 192 2S 0.00774 0.00000 0.00534 -0.00479 0.00197 193 19 H 1S 0.00335 0.00000 0.01145 -0.00317 0.00626 194 2S 0.00618 0.00000 0.01860 -0.00698 0.01021 195 20 H 1S 0.00086 0.00000 -0.00151 0.00220 -0.00026 196 2S 0.00152 0.00000 -0.00695 0.00234 -0.00352 131 132 133 134 135 131 3PZ 0.15803 132 4XX 0.00000 0.00125 133 4YY 0.00000 -0.00100 0.00188 134 4ZZ 0.00000 0.00029 -0.00010 0.00093 135 4XY 0.00000 0.00014 -0.00002 0.00000 0.00105 136 4XZ -0.00214 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00491 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 -0.00371 0.00078 0.00178 0.00485 139 2S 0.00000 0.00586 -0.00266 -0.00420 -0.00977 140 2PX 0.00000 -0.00621 0.00019 -0.00574 -0.01198 141 2PY 0.00000 -0.00813 0.01221 0.00291 -0.00044 142 2PZ 0.16625 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00552 -0.00237 -0.00134 -0.00834 144 3PX 0.00000 -0.00234 0.00054 -0.00108 -0.00349 145 3PY 0.00000 -0.00303 0.00467 0.00094 0.00089 146 3PZ 0.10913 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00075 -0.00089 -0.00026 0.00043 148 4YY 0.00000 -0.00062 0.00099 0.00009 -0.00010 149 4ZZ 0.00000 -0.00026 0.00009 0.00027 0.00037 150 4XY 0.00000 0.00059 -0.00042 0.00039 0.00045 151 4XZ 0.00776 0.00000 0.00000 0.00000 0.00000 152 4YZ -0.00540 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00892 -0.00599 0.00070 0.00388 154 2S 0.00000 0.00688 -0.00524 0.00120 0.00621 155 13 H 1S 0.00000 -0.01051 0.01651 -0.00603 0.00006 156 2S 0.00000 -0.00976 0.01509 -0.00202 0.00056 157 14 C 1S 0.00000 -0.00221 0.00135 -0.00038 0.00166 158 2S 0.00000 0.00452 -0.00291 0.00092 -0.00336 159 2PX 0.00000 -0.00739 0.00532 -0.00083 0.00399 160 2PY 0.00000 0.00357 -0.00234 0.00040 -0.00185 161 2PZ 0.00631 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00341 -0.00337 0.00128 -0.00705 163 3PX 0.00000 -0.00140 0.00109 0.00004 0.00154 164 3PY 0.00000 -0.00031 0.00062 0.00008 -0.00173 165 3PZ 0.00316 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00038 -0.00037 -0.00020 0.00027 167 4YY 0.00000 -0.00039 0.00047 0.00008 -0.00002 168 4ZZ 0.00000 -0.00014 0.00004 0.00001 0.00003 169 4XY 0.00000 -0.00046 0.00025 -0.00006 0.00015 170 4XZ -0.00579 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00032 -0.00004 0.00011 -0.00010 173 2S 0.00000 -0.00062 0.00026 -0.00020 0.00012 174 2PX 0.00000 0.00241 -0.00210 0.00033 -0.00156 175 2PY 0.00000 -0.00140 0.00152 0.00007 0.00037 176 2PZ -0.04334 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00034 -0.00043 -0.00062 0.00128 178 3PX 0.00000 0.00138 -0.00124 0.00032 -0.00156 179 3PY 0.00000 -0.00151 0.00136 0.00006 0.00060 180 3PZ -0.03436 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 -0.00002 0.00005 0.00005 -0.00008 182 4YY 0.00000 -0.00009 0.00005 0.00001 -0.00002 183 4ZZ 0.00000 -0.00002 -0.00001 0.00001 -0.00002 184 4XY 0.00000 -0.00005 0.00004 -0.00001 0.00003 185 4XZ 0.00178 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00079 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 -0.00148 0.00163 0.00021 -0.00013 188 2S 0.00000 -0.00408 0.00435 -0.00013 0.00095 189 17 H 1S 0.00000 0.00057 -0.00264 -0.00021 -0.00093 190 2S 0.00000 0.00110 -0.00356 -0.00062 0.00051 191 18 H 1S 0.00000 0.00009 -0.00035 -0.00028 -0.00011 192 2S 0.00000 0.00092 -0.00118 -0.00038 0.00017 193 19 H 1S 0.00000 0.00033 -0.00064 -0.00008 0.00022 194 2S 0.00000 0.00041 -0.00098 -0.00006 0.00039 195 20 H 1S 0.00000 -0.00003 0.00007 0.00001 0.00002 196 2S 0.00000 -0.00013 0.00013 0.00003 0.00010 136 137 138 139 140 136 4XZ 0.00077 137 4YZ -0.00004 0.00023 138 11 C 1S 0.00000 0.00000 2.05297 139 2S 0.00000 0.00000 -0.06275 0.32703 140 2PX 0.00000 0.00000 0.00076 0.00474 0.42786 141 2PY 0.00000 0.00000 0.00096 -0.00303 -0.00338 142 2PZ -0.01178 0.00642 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 -0.18306 0.28022 -0.03201 144 3PX 0.00000 0.00000 -0.00029 -0.01859 0.12262 145 3PY 0.00000 0.00000 -0.00744 0.00192 -0.00923 146 3PZ -0.00882 0.00400 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 -0.01999 0.00213 -0.00594 148 4YY 0.00000 0.00000 -0.01767 -0.00241 -0.00221 149 4ZZ 0.00000 0.00000 -0.01116 -0.01614 0.00072 150 4XY 0.00000 0.00000 -0.00190 0.00296 -0.01846 151 4XZ -0.00009 0.00027 0.00000 0.00000 0.00000 152 4YZ -0.00021 -0.00004 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 -0.06068 0.11553 -0.23612 154 2S 0.00000 0.00000 -0.01505 0.02865 -0.20784 155 13 H 1S 0.00000 0.00000 0.01294 -0.02789 -0.02533 156 2S 0.00000 0.00000 0.01841 -0.03453 -0.04938 157 14 C 1S 0.00000 0.00000 0.00228 -0.00692 -0.00969 158 2S 0.00000 0.00000 -0.00587 0.01481 0.02268 159 2PX 0.00000 0.00000 0.00855 -0.01789 -0.03105 160 2PY 0.00000 0.00000 -0.00215 0.00726 0.01126 161 2PZ 0.00369 0.00057 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 -0.01728 0.03662 0.08179 163 3PX 0.00000 0.00000 0.00012 -0.00261 -0.00976 164 3PY 0.00000 0.00000 -0.00593 0.01076 0.02479 165 3PZ 0.00216 0.00017 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00051 -0.00109 -0.00203 167 4YY 0.00000 0.00000 -0.00036 0.00040 0.00125 168 4ZZ 0.00000 0.00000 -0.00008 -0.00009 0.00014 169 4XY 0.00000 0.00000 0.00063 -0.00140 -0.00195 170 4XZ -0.00053 -0.00025 0.00000 0.00000 0.00000 171 4YZ 0.00021 0.00004 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 -0.00059 0.00131 0.00268 173 2S 0.00000 0.00000 0.00060 -0.00127 -0.00338 174 2PX 0.00000 0.00000 -0.00553 0.00965 0.01741 175 2PY 0.00000 0.00000 0.00136 -0.00495 -0.00167 176 2PZ -0.00274 -0.00165 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00710 -0.01308 -0.02880 178 3PX 0.00000 0.00000 -0.00545 0.01024 0.02080 179 3PY 0.00000 0.00000 0.00125 -0.00440 -0.00334 180 3PZ -0.00258 -0.00131 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 -0.00021 0.00045 0.00071 182 4YY 0.00000 0.00000 -0.00043 0.00067 0.00132 183 4ZZ 0.00000 0.00000 -0.00033 0.00046 0.00121 184 4XY 0.00000 0.00000 0.00011 -0.00009 -0.00057 185 4XZ -0.00001 0.00005 0.00000 0.00000 0.00000 186 4YZ 0.00005 0.00003 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 -0.00087 0.00072 0.00287 188 2S 0.00000 0.00000 0.00065 -0.00351 -0.00301 189 17 H 1S 0.00000 0.00000 -0.00089 0.00186 0.00383 190 2S 0.00000 0.00000 0.00462 -0.00866 -0.00654 191 18 H 1S 0.00000 0.00000 0.00696 -0.01552 0.01380 192 2S 0.00000 0.00000 0.00515 -0.01218 0.00338 193 19 H 1S 0.00000 0.00000 0.00271 -0.00488 0.00072 194 2S 0.00000 0.00000 0.00557 -0.00993 0.00260 195 20 H 1S 0.00000 0.00000 -0.00100 0.00277 -0.00124 196 2S 0.00000 0.00000 -0.00190 0.00441 -0.00141 141 142 143 144 145 141 2PY 0.41812 142 2PZ 0.00000 0.33454 143 3S 0.09371 0.00000 0.35150 144 3PX 0.02435 0.00000 0.00453 0.05301 145 3PY 0.16590 0.00000 0.05927 0.00866 0.07875 146 3PZ 0.00000 0.23011 0.00000 0.00000 0.00000 147 4XX -0.01680 0.00000 0.00031 -0.00296 -0.00561 148 4YY 0.01555 0.00000 0.00013 0.00029 0.00502 149 4ZZ -0.00035 0.00000 -0.01266 0.00117 -0.00022 150 4XY -0.00024 0.00000 0.00655 -0.00372 0.00041 151 4XZ 0.00000 0.00850 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00111 0.00000 0.00000 0.00000 153 12 H 1S -0.12653 0.00000 0.09714 -0.07920 -0.04308 154 2S -0.10511 0.00000 0.02928 -0.05933 -0.03408 155 13 H 1S 0.03707 0.00000 -0.04208 -0.00245 0.00826 156 2S 0.07349 0.00000 -0.03216 -0.00865 0.02511 157 14 C 1S 0.00517 0.00000 0.00557 0.00212 0.00936 158 2S -0.01293 0.00000 0.00576 0.00486 -0.01766 159 2PX 0.01698 0.00000 -0.07358 -0.03591 0.02201 160 2PY -0.00193 0.00000 -0.00681 -0.00067 -0.00147 161 2PZ 0.00000 -0.01878 0.00000 0.00000 0.00000 162 3S -0.02987 0.00000 0.03652 0.02921 -0.03031 163 3PX -0.01009 0.00000 -0.01666 -0.00575 0.00143 164 3PY -0.01420 0.00000 0.00888 0.00738 -0.00567 165 3PZ 0.00000 -0.01443 0.00000 0.00000 0.00000 166 4XX 0.00070 0.00000 -0.00298 -0.00029 0.00022 167 4YY -0.00030 0.00000 0.00332 0.00020 0.00063 168 4ZZ -0.00010 0.00000 0.00096 0.00054 0.00017 169 4XY 0.00098 0.00000 -0.00285 -0.00259 0.00142 170 4XZ 0.00000 0.00184 0.00000 0.00000 0.00000 171 4YZ 0.00000 -0.00156 0.00000 0.00000 0.00000 172 15 O 1S -0.00102 0.00000 0.00520 0.00453 -0.00381 173 2S -0.00033 0.00000 -0.02089 -0.01276 0.00677 174 2PX -0.00938 0.00000 0.04965 0.03217 -0.01138 175 2PY 0.00115 0.00000 0.04291 -0.00589 0.01277 176 2PZ 0.00000 0.01810 0.00000 0.00000 0.00000 177 3S 0.01979 0.00000 -0.00437 -0.01305 0.01495 178 3PX -0.01066 0.00000 0.02544 0.02069 -0.00947 179 3PY -0.00048 0.00000 0.02234 -0.00767 0.00942 180 3PZ 0.00000 0.01570 0.00000 0.00000 0.00000 181 4XX -0.00069 0.00000 -0.00218 -0.00125 -0.00017 182 4YY -0.00100 0.00000 -0.00044 0.00079 -0.00067 183 4ZZ -0.00091 0.00000 0.00043 0.00060 -0.00037 184 4XY 0.00021 0.00000 -0.00272 -0.00056 -0.00027 185 4XZ 0.00000 0.00013 0.00000 0.00000 0.00000 186 4YZ 0.00000 -0.00050 0.00000 0.00000 0.00000 187 16 H 1S -0.00162 0.00000 0.01287 0.00056 -0.00166 188 2S 0.00334 0.00000 0.01175 -0.00449 0.00804 189 17 H 1S 0.00268 0.00000 0.01709 0.00641 -0.00065 190 2S -0.00505 0.00000 0.00937 0.00506 -0.00198 191 18 H 1S -0.01971 0.00000 -0.02676 0.00829 0.00243 192 2S -0.04394 0.00000 -0.02953 0.00404 -0.01106 193 19 H 1S -0.01256 0.00000 -0.02966 -0.00335 -0.01660 194 2S -0.02092 0.00000 -0.04356 -0.00740 -0.02063 195 20 H 1S 0.00200 0.00000 0.00861 -0.00061 0.00087 196 2S -0.00108 0.00000 0.02444 0.00348 0.00433 146 147 148 149 150 146 3PZ 0.16022 147 4XX 0.00000 0.00138 148 4YY 0.00000 -0.00075 0.00121 149 4ZZ 0.00000 -0.00001 0.00020 0.00093 150 4XY 0.00000 0.00046 -0.00012 -0.00020 0.00143 151 4XZ 0.00551 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00080 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.01055 -0.00481 -0.00599 0.01287 154 2S 0.00000 0.00930 -0.00427 -0.00209 0.01225 155 13 H 1S 0.00000 -0.00557 0.00844 0.00071 -0.00482 156 2S 0.00000 -0.00691 0.00861 0.00122 -0.00221 157 14 C 1S 0.00000 0.00087 0.00013 -0.00022 0.00004 158 2S 0.00000 -0.00161 -0.00033 0.00008 -0.00037 159 2PX 0.00000 0.00210 -0.00035 0.00042 0.00134 160 2PY 0.00000 -0.00199 0.00072 0.00040 -0.00048 161 2PZ -0.01740 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 -0.00215 -0.00110 -0.00087 -0.00193 163 3PX 0.00000 0.00054 -0.00017 0.00005 0.00025 164 3PY 0.00000 -0.00084 0.00018 -0.00033 -0.00086 165 3PZ -0.01215 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00013 -0.00005 0.00004 0.00011 167 4YY 0.00000 -0.00002 0.00002 -0.00005 -0.00006 168 4ZZ 0.00000 0.00003 0.00000 -0.00002 -0.00004 169 4XY 0.00000 0.00027 -0.00010 0.00002 0.00011 170 4XZ 0.00226 0.00000 0.00000 0.00000 0.00000 171 4YZ -0.00135 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 -0.00007 -0.00004 0.00002 -0.00007 173 2S 0.00000 0.00009 -0.00007 0.00007 0.00024 174 2PX 0.00000 -0.00156 0.00087 -0.00059 -0.00137 175 2PY 0.00000 0.00180 -0.00079 -0.00029 0.00026 176 2PZ 0.01857 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00044 0.00052 0.00027 0.00068 178 3PX 0.00000 -0.00130 0.00046 -0.00042 -0.00108 179 3PY 0.00000 0.00157 -0.00078 -0.00017 0.00033 180 3PZ 0.01596 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 -0.00002 -0.00005 0.00002 0.00002 182 4YY 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 183 4ZZ 0.00000 0.00001 -0.00004 -0.00002 -0.00003 184 4XY 0.00000 -0.00003 0.00001 0.00002 0.00002 185 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 186 4YZ -0.00047 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00048 -0.00036 -0.00026 0.00002 188 2S 0.00000 0.00064 0.00013 -0.00032 -0.00006 189 17 H 1S 0.00000 0.00090 -0.00037 0.00002 0.00101 190 2S 0.00000 0.00273 -0.00116 0.00006 0.00251 191 18 H 1S 0.00000 0.00108 -0.00070 0.00026 0.00078 192 2S 0.00000 0.00233 -0.00165 0.00010 0.00266 193 19 H 1S 0.00000 0.00017 0.00010 0.00022 -0.00116 194 2S 0.00000 0.00041 0.00007 0.00046 -0.00194 195 20 H 1S 0.00000 -0.00004 -0.00027 0.00012 0.00009 196 2S 0.00000 0.00013 -0.00049 0.00009 0.00007 151 152 153 154 155 151 4XZ 0.00039 152 4YZ -0.00023 0.00057 153 12 H 1S 0.00000 0.00000 0.21691 154 2S 0.00000 0.00000 0.16747 0.15020 155 13 H 1S 0.00000 0.00000 -0.02269 -0.02168 0.21660 156 2S 0.00000 0.00000 -0.02072 -0.01802 0.16619 157 14 C 1S 0.00000 0.00000 0.00290 0.00750 0.00702 158 2S 0.00000 0.00000 -0.00636 -0.01458 -0.01714 159 2PX 0.00000 0.00000 0.01044 0.01966 0.02350 160 2PY 0.00000 0.00000 -0.00732 -0.01289 0.00151 161 2PZ 0.00029 -0.00090 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 -0.02553 -0.03555 -0.02995 163 3PX 0.00000 0.00000 0.00710 0.00735 0.00253 164 3PY 0.00000 0.00000 -0.00728 -0.01023 0.00735 165 3PZ 0.00008 -0.00075 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00074 0.00121 -0.00081 167 4YY 0.00000 0.00000 -0.00040 -0.00041 0.00097 168 4ZZ 0.00000 0.00000 -0.00008 0.00003 0.00002 169 4XY 0.00000 0.00000 0.00095 0.00175 0.00094 170 4XZ -0.00032 0.00036 0.00000 0.00000 0.00000 171 4YZ 0.00001 -0.00003 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 -0.00079 -0.00075 -0.00101 173 2S 0.00000 0.00000 0.00154 0.00077 0.00192 174 2PX 0.00000 0.00000 -0.00798 -0.01294 -0.00880 175 2PY 0.00000 0.00000 0.00386 0.00769 -0.00157 176 2PZ -0.00240 0.00279 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00621 0.00824 0.00507 178 3PX 0.00000 0.00000 -0.00808 -0.01231 -0.00625 179 3PY 0.00000 0.00000 0.00444 0.00754 -0.00205 180 3PZ -0.00187 0.00232 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 -0.00002 -0.00022 0.00002 182 4YY 0.00000 0.00000 -0.00026 -0.00032 -0.00016 183 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00055 184 4XY 0.00000 0.00000 0.00012 0.00007 0.00040 185 4XZ 0.00010 -0.00010 0.00000 0.00000 0.00000 186 4YZ 0.00005 -0.00005 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00072 0.00128 -0.00123 188 2S 0.00000 0.00000 0.00135 0.00414 0.01620 189 17 H 1S 0.00000 0.00000 0.00282 0.00884 -0.01094 190 2S 0.00000 0.00000 0.01228 0.02528 -0.02069 191 18 H 1S 0.00000 0.00000 -0.00180 0.01528 -0.00165 192 2S 0.00000 0.00000 0.01527 0.03062 -0.00535 193 19 H 1S 0.00000 0.00000 -0.00159 -0.00508 -0.00250 194 2S 0.00000 0.00000 -0.00310 -0.00731 -0.00425 195 20 H 1S 0.00000 0.00000 0.00046 -0.00193 0.00015 196 2S 0.00000 0.00000 0.00199 -0.00061 0.00056 156 157 158 159 160 156 2S 0.14839 157 14 C 1S 0.00382 2.05385 158 2S -0.01293 -0.07319 0.35830 159 2PX 0.03151 0.00616 -0.00488 0.42890 160 2PY -0.01846 0.00511 0.00019 0.00040 0.43362 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.02093 -0.14443 0.26680 -0.11217 -0.05397 163 3PX 0.00290 0.03988 -0.06233 0.07592 -0.01537 164 3PY 0.00567 0.02264 -0.03912 -0.04072 0.10294 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00368 -0.01594 -0.00246 0.00715 0.01514 167 4YY 0.00433 -0.01814 -0.00269 -0.01055 -0.02334 168 4ZZ -0.00016 -0.01022 -0.01933 -0.00657 -0.00182 169 4XY 0.00225 -0.00124 0.00316 0.02114 -0.00327 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.00209 0.01189 -0.01374 -0.04484 -0.02147 173 2S 0.00461 -0.02281 0.02782 0.10861 0.05054 174 2PX -0.01653 0.09430 -0.20621 -0.31885 -0.17731 175 2PY 0.02202 0.03850 -0.10105 -0.17334 0.00996 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00432 0.00002 -0.04860 -0.00989 0.00889 178 3PX -0.01107 0.04953 -0.09915 -0.16154 -0.08495 179 3PY 0.01663 0.01900 -0.04948 -0.07446 -0.01446 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00047 -0.00755 0.01613 0.01521 0.01658 182 4YY -0.00018 0.00114 -0.00044 0.00354 -0.00922 183 4ZZ -0.00046 0.00309 -0.00397 -0.00188 -0.00184 184 4XY 0.00011 -0.00540 0.01067 0.01362 -0.00438 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.01880 -0.05995 0.11495 -0.02244 -0.26091 188 2S 0.03974 -0.00746 0.01473 -0.00789 -0.23614 189 17 H 1S -0.02200 0.00539 -0.01369 0.01977 -0.02017 190 2S -0.02849 0.00821 -0.02383 0.01111 -0.04203 191 18 H 1S -0.00352 -0.00033 0.00048 -0.00025 0.00031 192 2S -0.00842 -0.00060 0.00058 0.00377 -0.00102 193 19 H 1S -0.00413 -0.00018 0.00041 -0.00020 -0.00031 194 2S -0.00605 -0.00016 0.00060 -0.00086 -0.00072 195 20 H 1S 0.00104 0.00073 -0.00172 0.00253 -0.00174 196 2S 0.00117 0.00116 -0.00287 0.00319 -0.00437 161 162 163 164 165 161 2PZ 0.26681 162 3S 0.00000 0.28542 163 3PX 0.00000 -0.08443 0.05978 164 3PY 0.00000 -0.00939 -0.01751 0.05099 165 3PZ 0.15407 0.00000 0.00000 0.00000 0.08927 166 4XX 0.00000 -0.01345 0.00683 -0.00289 0.00000 167 4YY 0.00000 0.01021 -0.00673 0.00139 0.00000 168 4ZZ 0.00000 -0.01072 0.00261 0.00231 0.00000 169 4XY 0.00000 0.00105 -0.00501 0.00047 0.00000 170 4XZ 0.01355 0.00000 0.00000 0.00000 0.00793 171 4YZ 0.00907 0.00000 0.00000 0.00000 0.00520 172 15 O 1S 0.00000 0.02838 -0.00280 0.00282 0.00000 173 2S 0.00000 -0.08467 -0.00199 -0.01620 0.00000 174 2PX 0.00000 -0.12079 0.04281 -0.02809 0.00000 175 2PY 0.00000 0.05027 -0.15173 0.11447 0.00000 176 2PZ 0.33877 0.00000 0.00000 0.00000 0.19633 177 3S 0.00000 -0.12431 -0.02816 -0.01051 0.00000 178 3PX 0.00000 -0.06690 0.03388 -0.01947 0.00000 179 3PY 0.00000 0.04054 -0.09751 0.06664 0.00000 180 3PZ 0.20812 0.00000 0.00000 0.00000 0.12062 181 4XX 0.00000 0.01131 -0.00318 0.00341 0.00000 182 4YY 0.00000 -0.00078 0.00565 -0.00408 0.00000 183 4ZZ 0.00000 -0.00179 0.00156 0.00021 0.00000 184 4XY 0.00000 0.00287 0.00469 -0.00600 0.00000 185 4XZ -0.02095 0.00000 0.00000 0.00000 -0.01212 186 4YZ -0.00836 0.00000 0.00000 0.00000 -0.00485 187 16 H 1S 0.00000 0.14295 -0.03918 -0.05399 0.00000 188 2S 0.00000 0.07409 -0.03926 -0.02109 0.00000 189 17 H 1S 0.00000 -0.02399 0.00861 -0.01490 0.00000 190 2S 0.00000 -0.01765 -0.01215 -0.00915 0.00000 191 18 H 1S 0.00000 0.00232 -0.00093 -0.00063 0.00000 192 2S 0.00000 0.00132 0.00128 -0.00127 0.00000 193 19 H 1S 0.00000 0.00097 -0.00052 -0.00112 0.00000 194 2S 0.00000 0.00032 0.00053 0.00006 0.00000 195 20 H 1S 0.00000 -0.00244 0.00042 -0.00154 0.00000 196 2S 0.00000 -0.00335 0.00106 -0.00108 0.00000 166 167 168 169 170 166 4XX 0.00339 167 4YY -0.00302 0.00398 168 4ZZ -0.00006 0.00047 0.00135 169 4XY -0.00112 0.00124 -0.00073 0.00332 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00191 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 172 15 O 1S -0.01013 0.00324 0.00422 -0.00830 0.00000 173 2S 0.01926 -0.00890 -0.00923 0.01631 0.00000 174 2PX 0.01025 0.00217 0.01515 -0.02742 0.00000 175 2PY -0.03453 0.04032 0.00497 0.02725 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.02921 177 3S 0.01852 -0.00265 -0.00482 0.01623 0.00000 178 3PX 0.00879 -0.00219 0.00731 -0.01670 0.00000 179 3PY -0.02371 0.02745 0.00180 0.02089 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.01945 181 4XX -0.00062 -0.00036 -0.00099 0.00118 0.00000 182 4YY 0.00032 -0.00045 0.00019 -0.00103 0.00000 183 4ZZ -0.00006 0.00004 0.00030 -0.00042 0.00000 184 4XY 0.00094 -0.00120 -0.00065 -0.00029 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00153 186 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00069 187 16 H 1S -0.01712 0.02170 -0.00501 0.00852 0.00000 188 2S -0.02167 0.02744 -0.00065 0.01360 0.00000 189 17 H 1S 0.00089 -0.00033 -0.00009 0.00123 0.00000 190 2S -0.00250 0.00427 0.00016 0.00651 0.00000 191 18 H 1S 0.00000 -0.00004 -0.00002 -0.00015 0.00000 192 2S 0.00030 -0.00033 -0.00010 -0.00008 0.00000 193 19 H 1S -0.00004 0.00000 0.00002 0.00004 0.00000 194 2S -0.00027 0.00025 0.00002 0.00013 0.00000 195 20 H 1S -0.00017 0.00041 0.00004 -0.00002 0.00000 196 2S -0.00058 0.00103 0.00008 0.00023 0.00000 171 172 173 174 175 171 4YZ 0.00032 172 15 O 1S 0.00000 2.07847 173 2S 0.00000 -0.18293 0.51002 174 2PX 0.00000 -0.03959 0.07778 0.64587 175 2PY 0.00000 -0.01732 0.02207 -0.07918 0.79600 176 2PZ 0.01056 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 -0.23883 0.57918 0.24717 0.16211 178 3PX 0.00000 -0.03364 0.06476 0.36036 -0.09896 179 3PY 0.00000 -0.01532 0.02237 -0.08999 0.51694 180 3PZ 0.00639 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 -0.01087 -0.00984 -0.04124 0.00255 182 4YY 0.00000 -0.01139 -0.01039 0.00596 -0.02229 183 4ZZ 0.00000 -0.01409 -0.00520 0.00476 -0.00237 184 4XY 0.00000 0.00049 0.00040 -0.00762 -0.02925 185 4XZ -0.00068 0.00000 0.00000 0.00000 0.00000 186 4YZ -0.00026 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00767 -0.02307 0.00057 0.10365 188 2S 0.00000 0.00311 -0.01508 -0.00370 0.24328 189 17 H 1S 0.00000 0.00179 -0.00538 -0.00234 -0.01164 190 2S 0.00000 -0.00919 0.01515 -0.01063 0.08376 191 18 H 1S 0.00000 0.00023 -0.00062 0.00073 -0.00224 192 2S 0.00000 0.00077 -0.00117 -0.00170 -0.00730 193 19 H 1S 0.00000 0.00001 -0.00008 -0.00036 0.00079 194 2S 0.00000 0.00018 -0.00043 -0.00116 0.00413 195 20 H 1S 0.00000 -0.00002 -0.00005 -0.00040 0.00148 196 2S 0.00000 -0.00041 0.00074 -0.00073 0.00757 176 177 178 179 180 176 2PZ 0.54887 177 3S 0.00000 0.74314 178 3PX 0.00000 0.14650 0.20741 179 3PY 0.00000 0.10221 -0.08556 0.34158 180 3PZ 0.35211 0.00000 0.00000 0.00000 0.22739 181 4XX 0.00000 -0.02200 -0.02261 0.00347 0.00000 182 4YY 0.00000 -0.01470 0.00437 -0.01427 0.00000 183 4ZZ 0.00000 -0.00506 0.00263 -0.00189 0.00000 184 4XY 0.00000 -0.00761 -0.00217 -0.01767 0.00000 185 4XZ -0.03124 0.00000 0.00000 0.00000 -0.01978 186 4YZ -0.01323 0.00000 0.00000 0.00000 -0.00846 187 16 H 1S 0.00000 -0.00840 -0.01185 0.08742 0.00000 188 2S 0.00000 0.02243 -0.02365 0.17710 0.00000 189 17 H 1S 0.00000 -0.00101 -0.00380 -0.00558 0.00000 190 2S 0.00000 0.04163 -0.01590 0.05847 0.00000 191 18 H 1S 0.00000 -0.00023 0.00060 -0.00171 0.00000 192 2S 0.00000 -0.00338 -0.00034 -0.00458 0.00000 193 19 H 1S 0.00000 0.00044 -0.00037 0.00066 0.00000 194 2S 0.00000 -0.00082 -0.00087 0.00306 0.00000 195 20 H 1S 0.00000 0.00062 -0.00049 0.00121 0.00000 196 2S 0.00000 0.00139 -0.00092 0.00563 0.00000 181 182 183 184 185 181 4XX 0.00299 182 4YY -0.00020 0.00115 183 4ZZ -0.00013 0.00037 0.00027 184 4XY 0.00048 0.00082 -0.00004 0.00142 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 187 16 H 1S -0.00247 0.00158 -0.00076 0.00153 0.00000 188 2S -0.00327 -0.00183 -0.00034 -0.00475 0.00000 189 17 H 1S -0.00129 0.00067 -0.00072 0.00001 0.00000 190 2S -0.00174 -0.00209 -0.00097 -0.00281 0.00000 191 18 H 1S -0.00009 0.00005 -0.00006 0.00003 0.00000 192 2S 0.00003 0.00030 0.00000 0.00026 0.00000 193 19 H 1S 0.00001 -0.00006 -0.00001 -0.00002 0.00000 194 2S 0.00011 -0.00009 0.00002 -0.00012 0.00000 195 20 H 1S -0.00005 0.00001 -0.00002 -0.00002 0.00000 196 2S -0.00006 -0.00005 0.00001 -0.00020 0.00000 186 187 188 189 190 186 4YZ 0.00032 187 16 H 1S 0.00000 0.22283 188 2S 0.00000 0.19889 0.22771 189 17 H 1S 0.00000 0.00340 0.00095 0.21416 190 2S 0.00000 0.02815 0.03947 0.15219 0.14122 191 18 H 1S 0.00000 -0.00043 -0.00117 0.00541 0.00811 192 2S 0.00000 -0.00077 -0.00240 0.01111 0.01685 193 19 H 1S 0.00000 0.00016 -0.00098 0.00043 -0.00149 194 2S 0.00000 0.00112 0.00081 0.00171 0.00040 195 20 H 1S 0.00000 0.00143 0.00299 -0.00179 -0.00478 196 2S 0.00000 0.00417 0.00764 -0.00386 -0.00658 191 192 193 194 195 191 18 H 1S 0.21704 192 2S 0.16871 0.15339 193 19 H 1S -0.02273 -0.02178 0.21708 194 2S -0.02291 -0.02121 0.16734 0.14656 195 20 H 1S -0.01017 -0.02219 -0.02119 -0.02070 0.21692 196 2S -0.02234 -0.03616 -0.02072 -0.01917 0.16708 196 196 2S 0.14630 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05276 2 2S -0.01384 0.32872 3 2PX 0.00000 0.00000 0.42083 4 2PY 0.00000 0.00000 0.00000 0.42536 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32917 6 3S -0.03204 0.21641 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07284 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07441 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12715 10 4XX -0.00130 -0.00298 0.00000 0.00000 0.00000 11 4YY -0.00165 0.00238 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00045 -0.00189 -0.00057 0.00000 17 2S -0.00045 0.00968 0.03076 0.00871 0.00000 18 2PX -0.00191 0.03007 0.05226 0.02291 0.00000 19 2PY -0.00055 0.00930 0.02376 -0.00014 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01636 21 3S 0.00053 0.00551 0.02310 0.01084 0.00000 22 3PX -0.00054 0.01466 0.00659 0.00674 0.00000 23 3PY -0.00043 0.00304 0.01264 -0.00025 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.02401 25 4XX -0.00013 0.00191 -0.00055 0.00229 0.00000 26 4YY 0.00001 -0.00035 -0.00061 -0.00026 0.00000 27 4ZZ 0.00000 -0.00030 -0.00051 -0.00020 0.00000 28 4XY -0.00013 0.00149 0.00221 -0.00004 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00144 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00013 -0.00024 0.00000 33 2PX 0.00000 -0.00008 -0.00007 -0.00009 0.00000 34 2PY 0.00000 -0.00028 -0.00031 -0.00053 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S -0.00009 0.00023 0.00034 -0.00294 0.00000 37 3PX -0.00013 0.00094 0.00036 0.00160 0.00000 38 3PY 0.00009 -0.00238 -0.00047 -0.00465 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00115 40 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00001 0.00003 0.00003 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00006 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00003 0.00000 -0.00009 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00004 -0.00067 -0.00004 -0.00187 0.00000 52 3PX 0.00000 0.00004 -0.00033 0.00002 0.00000 53 3PY 0.00016 -0.00218 0.00004 -0.00164 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00010 -0.00023 0.00000 63 2PX 0.00000 -0.00005 -0.00004 -0.00009 0.00000 64 2PY 0.00000 -0.00029 -0.00030 -0.00062 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00000 -0.00103 0.00054 -0.00444 0.00000 67 3PX -0.00011 0.00120 0.00022 0.00329 0.00000 68 3PY -0.00030 0.00219 0.00464 -0.00197 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00003 0.00005 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00004 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 76 6 C 1S 0.00000 -0.00062 -0.00224 -0.00085 0.00000 77 2S -0.00062 0.01227 0.03373 0.01198 0.00000 78 2PX -0.00229 0.03245 0.04755 0.02831 0.00000 79 2PY -0.00083 0.01195 0.02916 0.00064 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02632 81 3S 0.00112 0.00152 0.00909 0.01000 0.00000 82 3PX -0.00037 0.01286 0.00246 0.00505 0.00000 83 3PY -0.00097 0.00696 0.01721 -0.00135 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03818 85 4XX -0.00012 0.00163 -0.00105 0.00254 0.00000 86 4YY 0.00001 -0.00042 -0.00063 -0.00043 0.00000 87 4ZZ 0.00000 -0.00036 -0.00051 -0.00026 0.00000 88 4XY -0.00017 0.00172 0.00214 -0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00165 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00059 91 7 H 1S 0.00000 -0.00021 -0.00075 -0.00001 0.00000 92 2S 0.00024 -0.00341 -0.01096 -0.00007 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00007 0.00015 0.00014 0.00000 99 3PX 0.00000 0.00008 0.00012 0.00017 0.00000 100 3PY 0.00000 -0.00001 -0.00011 0.00004 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00014 0.00028 0.00022 0.00000 193 19 H 1S 0.00000 -0.00018 -0.00071 0.00000 0.00000 194 2S 0.00021 -0.00298 -0.01016 0.00000 0.00000 195 20 H 1S -0.00202 0.03191 0.00003 0.09979 0.00000 196 2S -0.00140 0.01377 0.00004 0.06250 0.00000 6 7 8 9 10 6 3S 0.25064 7 3PX 0.00000 0.04536 8 3PY 0.00000 0.00000 0.04561 9 3PZ 0.00000 0.00000 0.00000 0.15356 10 4XX -0.00289 0.00000 0.00000 0.00000 0.00128 11 4YY 0.00289 0.00000 0.00000 0.00000 -0.00034 12 4ZZ -0.00740 0.00000 0.00000 0.00000 0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00055 -0.00096 -0.00001 0.00000 -0.00013 17 2S 0.00525 0.01270 0.00503 0.00000 0.00189 18 2PX 0.02901 0.00715 0.00601 0.00000 -0.00074 19 2PY 0.00454 0.01183 0.00060 0.00000 0.00188 20 2PZ 0.00000 0.00000 0.00000 0.02399 0.00000 21 3S -0.01198 0.00876 0.00634 0.00000 0.00258 22 3PX 0.01479 -0.00071 0.00251 0.00000 -0.00035 23 3PY 0.00044 0.00748 0.00156 0.00000 0.00087 24 3PZ 0.00000 0.00000 0.00000 0.03663 0.00000 25 4XX 0.00158 0.00012 0.00053 0.00000 0.00015 26 4YY -0.00038 -0.00063 -0.00041 0.00000 -0.00012 27 4ZZ -0.00044 -0.00033 -0.00018 0.00000 -0.00003 28 4XY 0.00071 0.00016 0.00010 0.00000 -0.00015 29 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 31 3 C 1S -0.00006 0.00008 -0.00015 0.00000 0.00000 32 2S 0.00002 -0.00136 0.00057 0.00000 -0.00001 33 2PX -0.00110 -0.00057 0.00048 0.00000 0.00000 34 2PY -0.00212 -0.00343 0.00019 0.00000 -0.00002 35 2PZ 0.00000 0.00000 0.00000 -0.00104 0.00000 36 3S 0.00703 -0.00102 0.00081 0.00000 -0.00009 37 3PX 0.00195 0.00000 0.00285 0.00000 0.00007 38 3PY -0.00527 -0.00216 -0.00238 0.00000 -0.00020 39 3PZ 0.00000 0.00000 0.00000 -0.00551 0.00000 40 4XX 0.00006 0.00012 0.00000 0.00000 0.00000 41 4YY -0.00001 -0.00001 0.00008 0.00000 0.00000 42 4ZZ -0.00001 0.00001 -0.00004 0.00000 0.00000 43 4XY 0.00018 0.00007 0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 46 4 C 1S 0.00004 0.00000 0.00008 0.00000 0.00000 47 2S -0.00075 0.00000 -0.00115 0.00000 0.00000 48 2PX -0.00001 -0.00025 -0.00001 0.00000 0.00000 49 2PY -0.00060 0.00001 0.00094 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 51 3S -0.00542 -0.00008 -0.00538 0.00000 0.00002 52 3PX 0.00012 -0.00056 0.00007 0.00000 0.00000 53 3PY -0.00878 0.00012 -0.00263 0.00000 -0.00007 54 3PZ 0.00000 0.00000 0.00000 -0.00501 0.00000 55 4XX 0.00003 0.00000 0.00005 0.00000 0.00000 56 4YY -0.00005 0.00000 -0.00005 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S -0.00002 0.00005 -0.00004 0.00000 0.00000 62 2S -0.00027 -0.00093 -0.00046 0.00000 -0.00001 63 2PX -0.00212 -0.00027 -0.00136 0.00000 0.00000 64 2PY -0.00384 -0.00226 -0.00291 0.00000 -0.00003 65 2PZ 0.00000 0.00000 0.00000 -0.00100 0.00000 66 3S -0.00035 -0.00121 -0.00409 0.00000 -0.00018 67 3PX 0.00251 -0.00020 0.00324 0.00000 0.00006 68 3PY 0.00566 0.00509 0.00052 0.00000 -0.00011 69 3PZ 0.00000 0.00000 0.00000 -0.00438 0.00000 70 4XX 0.00007 0.00006 0.00009 0.00000 0.00000 71 4YY -0.00010 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00017 0.00003 0.00015 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00030 0.00000 76 6 C 1S 0.00047 -0.00125 0.00004 0.00000 -0.00013 77 2S 0.00678 0.01538 0.00520 0.00000 0.00160 78 2PX 0.02994 0.00441 0.00785 0.00000 -0.00128 79 2PY 0.01058 0.01113 -0.00329 0.00000 0.00216 80 2PZ 0.00000 0.00000 0.00000 0.03857 0.00000 81 3S -0.03054 -0.00398 0.00092 0.00000 0.00197 82 3PX 0.00892 -0.00030 0.00103 0.00000 -0.00069 83 3PY 0.00834 0.00933 -0.00399 0.00000 0.00097 84 3PZ 0.00000 0.00000 0.00000 0.06220 0.00000 85 4XX 0.00145 -0.00028 0.00080 0.00000 0.00017 86 4YY -0.00054 -0.00050 -0.00064 0.00000 -0.00017 87 4ZZ -0.00047 -0.00031 -0.00017 0.00000 -0.00003 88 4XY 0.00085 0.00011 0.00001 0.00000 -0.00016 89 4XZ 0.00000 0.00000 0.00000 0.00105 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00044 0.00000 91 7 H 1S -0.00355 -0.00235 -0.00005 0.00000 0.00014 92 2S -0.01211 -0.01170 -0.00014 0.00000 0.00084 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00004 0.00006 0.00003 0.00000 0.00000 95 2PX 0.00007 0.00004 0.00009 0.00000 0.00000 96 2PY 0.00015 0.00018 0.00014 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 98 3S 0.00112 0.00128 0.00105 0.00000 0.00000 99 3PX 0.00097 0.00062 0.00100 0.00000 0.00000 100 3PY 0.00090 0.00049 0.00043 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00073 0.00000 102 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 103 4YY -0.00001 -0.00001 -0.00001 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S -0.00002 -0.00002 -0.00004 0.00000 0.00000 114 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 115 3PY -0.00006 -0.00006 -0.00008 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00001 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 130 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY -0.00001 0.00000 -0.00004 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S -0.00008 0.00000 -0.00006 0.00000 0.00000 144 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 145 3PY -0.00015 0.00001 -0.00037 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00001 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 190 2S 0.00001 0.00007 0.00002 0.00000 0.00000 191 18 H 1S 0.00008 0.00019 0.00002 0.00000 0.00000 192 2S 0.00115 0.00198 0.00041 0.00000 0.00001 193 19 H 1S -0.00374 -0.00231 -0.00005 0.00000 0.00011 194 2S -0.01149 -0.00967 -0.00005 0.00000 0.00067 195 20 H 1S 0.03806 -0.00001 0.04606 0.00000 -0.00127 196 2S 0.01901 0.00003 0.04221 0.00000 -0.00335 11 12 13 14 15 11 4YY 0.00186 12 4ZZ -0.00004 0.00092 13 4XY 0.00000 0.00000 0.00107 14 4XZ 0.00000 0.00000 0.00000 0.00071 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 16 2 C 1S 0.00001 0.00000 -0.00012 0.00000 0.00000 17 2S -0.00034 -0.00031 0.00152 0.00000 0.00000 18 2PX -0.00026 -0.00058 0.00249 0.00000 0.00000 19 2PY -0.00026 -0.00012 -0.00004 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00140 0.00042 21 3S -0.00123 -0.00044 0.00055 0.00000 0.00000 22 3PX -0.00019 -0.00046 0.00013 0.00000 0.00000 23 3PY -0.00050 -0.00005 -0.00009 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00104 0.00026 25 4XX -0.00018 -0.00003 -0.00012 0.00000 0.00000 26 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 28 4XY 0.00001 -0.00003 0.00003 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00004 30 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00003 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00011 0.00000 0.00008 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 36 3S 0.00015 -0.00001 0.00011 0.00000 0.00000 37 3PX -0.00021 -0.00003 0.00003 0.00000 0.00000 38 3PY 0.00053 0.00001 0.00012 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00018 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00001 0.00001 0.00000 0.00000 0.00000 52 3PX -0.00001 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00034 0.00003 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 66 3S 0.00038 0.00001 0.00010 0.00000 0.00000 67 3PX -0.00026 -0.00003 0.00002 0.00000 0.00000 68 3PY 0.00020 -0.00009 0.00016 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00009 0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 -0.00017 0.00000 0.00000 77 2S -0.00039 -0.00037 0.00177 0.00000 0.00000 78 2PX 0.00004 -0.00069 0.00264 0.00000 0.00000 79 2PY -0.00039 -0.00022 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00163 0.00057 81 3S -0.00077 -0.00032 0.00055 0.00000 0.00000 82 3PX 0.00025 -0.00043 0.00009 0.00000 0.00000 83 3PY -0.00069 -0.00021 -0.00010 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00113 0.00033 85 4XX -0.00024 -0.00003 -0.00012 0.00000 0.00000 86 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 88 4XY 0.00002 -0.00004 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 91 7 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00036 0.00009 -0.00006 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00001 0.00000 0.00000 0.00000 0.00000 99 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00002 0.00000 0.00000 0.00000 0.00000 193 19 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 194 2S -0.00029 0.00007 -0.00003 0.00000 0.00000 195 20 H 1S 0.00755 -0.00072 0.00001 0.00000 0.00000 196 2S 0.00639 -0.00077 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05286 17 2S -0.01393 0.32993 18 2PX 0.00000 0.00000 0.42185 19 2PY 0.00000 0.00000 0.00000 0.42684 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32475 21 3S -0.03205 0.21696 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07078 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07681 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12493 25 4XX -0.00154 0.00067 0.00000 0.00000 0.00000 26 4YY -0.00140 -0.00131 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01146 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00061 0.00000 -0.00307 0.00000 32 2S -0.00062 0.01221 0.00007 0.04540 0.00000 33 2PX 0.00000 0.00005 0.00209 0.00014 0.00000 34 2PY -0.00309 0.04419 0.00019 0.10290 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02594 36 3S 0.00111 0.00162 -0.00037 0.02019 0.00000 37 3PX 0.00004 -0.00010 0.00889 -0.00066 0.00000 38 3PY -0.00143 0.02040 0.00026 0.01538 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03782 40 4XX 0.00000 -0.00065 0.00000 -0.00165 0.00000 41 4YY -0.00028 0.00356 0.00000 0.00186 0.00000 42 4ZZ 0.00000 -0.00036 0.00000 -0.00078 0.00000 43 4XY 0.00000 0.00001 0.00228 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00217 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 48 2PX 0.00000 -0.00010 -0.00004 -0.00029 0.00000 49 2PY 0.00000 -0.00024 -0.00009 -0.00064 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00000 -0.00094 -0.00227 -0.00144 0.00000 52 3PX -0.00008 0.00039 -0.00040 0.00056 0.00000 53 3PY -0.00033 0.00285 -0.00093 0.00642 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00063 55 4XX 0.00000 -0.00001 0.00000 -0.00002 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00003 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00003 -0.00065 -0.00189 -0.00005 0.00000 67 3PX 0.00008 -0.00104 0.00039 -0.00135 0.00000 68 3PY 0.00008 -0.00116 -0.00087 0.00007 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00009 -0.00038 0.00000 0.00000 78 2PX 0.00000 -0.00037 -0.00104 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00009 0.00023 -0.00265 -0.00004 0.00000 82 3PX -0.00005 -0.00133 -0.00336 -0.00005 0.00000 83 3PY 0.00000 -0.00004 -0.00012 0.00019 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 85 4XX 0.00000 0.00004 0.00022 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00014 0.00047 0.00003 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 -0.00001 0.00002 -0.00001 0.00000 100 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00007 0.00000 0.00026 0.00000 144 3PX 0.00000 -0.00002 0.00000 -0.00011 0.00000 145 3PY 0.00000 0.00009 0.00004 0.00030 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00001 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 -0.00021 -0.00016 -0.00059 0.00000 192 2S 0.00024 -0.00344 -0.00256 -0.00865 0.00000 193 19 H 1S -0.00202 0.03184 0.07191 0.02805 0.00000 194 2S -0.00138 0.01358 0.04557 0.01714 0.00000 195 20 H 1S 0.00000 -0.00018 -0.00024 -0.00046 0.00000 196 2S 0.00021 -0.00298 -0.00322 -0.00692 0.00000 21 22 23 24 25 21 3S 0.25312 22 3PX 0.00000 0.03913 23 3PY 0.00000 0.00000 0.05197 24 3PZ 0.00000 0.00000 0.00000 0.15019 25 4XX 0.00124 0.00000 0.00000 0.00000 0.00135 26 4YY -0.00126 0.00000 0.00000 0.00000 -0.00020 27 4ZZ -0.00742 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00048 -0.00003 -0.00120 0.00000 0.00000 32 2S 0.00672 0.00006 0.02065 0.00000 -0.00066 33 2PX 0.00006 0.00216 -0.00019 0.00000 0.00000 34 2PY 0.03965 0.00006 0.01781 0.00000 -0.00165 35 2PZ 0.00000 0.00000 0.00000 0.03796 0.00000 36 3S -0.03237 -0.00014 -0.00317 0.00000 -0.00149 37 3PX -0.00030 0.00504 -0.00057 0.00000 0.00001 38 3PY 0.01724 0.00011 0.00172 0.00000 -0.00174 39 3PZ 0.00000 0.00000 0.00000 0.06142 0.00000 40 4XX -0.00223 0.00000 -0.00189 0.00000 0.00003 41 4YY 0.00399 0.00001 0.00079 0.00000 -0.00001 42 4ZZ -0.00047 0.00000 -0.00048 0.00000 0.00001 43 4XY -0.00001 0.00059 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00144 0.00000 46 4 C 1S -0.00003 -0.00005 0.00005 0.00000 0.00000 47 2S -0.00016 0.00033 -0.00161 0.00000 0.00000 48 2PX -0.00053 -0.00005 -0.00094 0.00000 0.00000 49 2PY -0.00572 -0.00029 -0.00591 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00085 0.00000 51 3S 0.00044 -0.00147 -0.00324 0.00000 0.00000 52 3PX 0.00219 0.00048 0.00249 0.00000 0.00002 53 3PY 0.00581 0.00033 0.00566 0.00000 -0.00032 54 3PZ 0.00000 0.00000 0.00000 -0.00378 0.00000 55 4XX -0.00022 -0.00002 -0.00026 0.00000 0.00000 56 4YY 0.00033 0.00002 0.00055 0.00000 0.00000 57 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00003 0.00000 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 61 5 C 1S 0.00004 0.00006 0.00002 0.00000 0.00000 62 2S -0.00079 -0.00076 -0.00035 0.00000 0.00000 63 2PX -0.00071 0.00063 -0.00039 0.00000 0.00000 64 2PY -0.00005 -0.00007 0.00023 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 66 3S -0.00522 -0.00510 -0.00028 0.00000 -0.00001 67 3PX -0.00464 0.00043 -0.00251 0.00000 0.00017 68 3PY -0.00436 -0.00126 -0.00009 0.00000 0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00498 0.00000 70 4XX -0.00004 0.00001 -0.00010 0.00000 0.00000 71 4YY 0.00004 0.00000 0.00005 0.00000 0.00000 72 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 73 4XY -0.00003 -0.00005 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00006 -0.00006 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00094 0.00004 0.00000 0.00004 78 2PX -0.00332 -0.00377 0.00012 0.00000 0.00021 79 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00087 0.00000 81 3S 0.00729 -0.00066 0.00003 0.00000 0.00030 82 3PX -0.00340 -0.00298 0.00005 0.00000 0.00060 83 3PY -0.00010 -0.00011 0.00095 0.00000 0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00485 0.00000 85 4XX 0.00036 0.00065 -0.00001 0.00000 0.00000 86 4YY -0.00012 -0.00017 0.00000 0.00000 0.00000 87 4ZZ -0.00001 -0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00008 0.00018 0.00003 0.00000 0.00000 92 2S 0.00114 0.00207 0.00032 0.00000 -0.00002 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 96 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00012 -0.00004 -0.00003 0.00000 0.00000 99 3PX -0.00013 -0.00006 -0.00012 0.00000 0.00000 100 3PY 0.00002 -0.00001 -0.00012 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 114 3PX 0.00000 -0.00001 0.00003 0.00000 0.00000 115 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00003 0.00000 -0.00008 0.00000 0.00000 129 3PX -0.00004 0.00000 -0.00006 0.00000 0.00000 130 3PY -0.00004 -0.00001 -0.00008 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00003 -0.00001 0.00008 0.00000 0.00000 140 2PX 0.00003 0.00000 0.00007 0.00000 0.00000 141 2PY 0.00020 0.00003 0.00039 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 143 3S 0.00109 -0.00001 0.00223 0.00000 0.00000 144 3PX -0.00006 -0.00001 -0.00028 0.00000 0.00000 145 3PY 0.00169 0.00028 0.00253 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 154 2S 0.00003 0.00000 0.00013 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00001 0.00000 0.00000 0.00000 191 18 H 1S -0.00349 -0.00036 -0.00193 0.00000 0.00001 192 2S -0.01220 -0.00239 -0.00964 0.00000 0.00028 193 19 H 1S 0.03807 0.03279 0.01322 0.00000 0.00324 194 2S 0.01906 0.03114 0.01125 0.00000 0.00331 195 20 H 1S -0.00375 -0.00119 -0.00115 0.00000 -0.00003 196 2S -0.01169 -0.00358 -0.00613 0.00000 -0.00059 26 27 28 29 30 26 4YY 0.00098 27 4ZZ 0.00006 0.00092 28 4XY 0.00000 0.00000 0.00163 29 4XZ 0.00000 0.00000 0.00000 0.00036 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 31 3 C 1S -0.00029 0.00000 0.00000 0.00000 0.00000 32 2S 0.00363 -0.00037 0.00001 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00230 0.00000 0.00000 34 2PY 0.00245 -0.00090 -0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00224 36 3S 0.00323 -0.00033 0.00001 0.00000 0.00000 37 3PX -0.00003 0.00000 0.00069 0.00000 0.00000 38 3PY 0.00085 -0.00064 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 0.00150 40 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00002 -0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00006 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00038 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00002 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00004 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 51 3S 0.00011 0.00001 0.00020 0.00000 0.00000 52 3PX 0.00006 -0.00002 0.00003 0.00000 0.00000 53 3PY 0.00028 -0.00010 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00017 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00001 -0.00002 0.00000 0.00000 67 3PX -0.00007 0.00001 0.00003 0.00000 0.00000 68 3PY 0.00004 0.00002 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 3S -0.00012 -0.00001 0.00000 0.00000 0.00000 82 3PX -0.00016 -0.00002 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00012 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00002 0.00000 0.00010 0.00000 0.00000 192 2S -0.00024 0.00009 0.00039 0.00000 0.00000 193 19 H 1S -0.00067 -0.00072 0.00375 0.00000 0.00000 194 2S -0.00103 -0.00077 0.00079 0.00000 0.00000 195 20 H 1S 0.00007 0.00000 0.00005 0.00000 0.00000 196 2S 0.00081 0.00007 0.00012 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05291 32 2S -0.01381 0.32792 33 2PX 0.00000 0.00000 0.41742 34 2PY 0.00000 0.00000 0.00000 0.42821 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33438 36 3S -0.03309 0.22362 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09177 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07248 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13151 40 4XX -0.00157 0.00088 0.00000 0.00000 0.00000 41 4YY -0.00140 -0.00123 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01140 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00044 -0.00174 -0.00070 0.00000 47 2S -0.00045 0.00970 0.02745 0.01158 0.00000 48 2PX -0.00176 0.02748 0.04250 0.02862 0.00000 49 2PY -0.00071 0.01028 0.02767 0.00199 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01611 51 3S 0.00059 0.00463 0.02635 0.00473 0.00000 52 3PX -0.00023 0.00535 0.00036 0.00017 0.00000 53 3PY 0.00025 0.00415 -0.00215 0.00651 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02168 55 4XX -0.00011 0.00144 -0.00111 0.00181 0.00000 56 4YY 0.00000 -0.00017 0.00013 -0.00048 0.00000 57 4ZZ 0.00000 -0.00030 -0.00054 -0.00017 0.00000 58 4XY -0.00015 0.00178 0.00220 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00135 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00062 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00027 0.00000 0.00000 63 2PX 0.00000 -0.00031 -0.00096 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3S 0.00002 -0.00125 -0.00613 -0.00003 0.00000 67 3PX -0.00012 -0.00034 0.00117 0.00023 0.00000 68 3PY -0.00001 0.00015 0.00060 -0.00109 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00036 70 4XX 0.00000 0.00002 0.00015 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00002 -0.00004 -0.00004 0.00000 79 2PY 0.00000 0.00000 -0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00005 -0.00097 -0.00203 -0.00024 0.00000 82 3PX 0.00010 -0.00134 -0.00124 -0.00050 0.00000 83 3PY 0.00003 -0.00040 -0.00139 0.00021 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00005 0.00024 0.00003 0.00000 99 3PX 0.00000 0.00010 0.00053 0.00006 0.00000 100 3PY 0.00000 0.00001 0.00004 -0.00001 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 -0.00003 -0.00002 0.00000 115 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00003 0.00008 0.00018 0.00000 129 3PX 0.00000 0.00006 0.00006 0.00018 0.00000 130 3PY 0.00000 0.00001 0.00011 0.00020 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 -0.00006 -0.00004 -0.00019 0.00000 140 2PX 0.00000 -0.00007 0.00000 -0.00018 0.00000 141 2PY 0.00000 -0.00016 -0.00028 -0.00051 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 143 3S 0.00009 -0.00141 -0.00199 -0.00823 0.00000 144 3PX 0.00001 -0.00019 0.00036 0.00343 0.00000 145 3PY 0.00005 -0.00034 -0.00289 -0.00391 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00002 0.00003 0.00006 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 153 12 H 1S 0.00000 -0.00001 0.00000 -0.00002 0.00000 154 2S 0.00001 -0.00036 -0.00012 -0.00114 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S -0.00201 0.03170 0.07668 0.02270 0.00000 192 2S -0.00131 0.01275 0.04722 0.01524 0.00000 193 19 H 1S 0.00000 -0.00022 -0.00012 -0.00064 0.00000 194 2S 0.00025 -0.00353 -0.00166 -0.00790 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00015 0.00004 0.00045 0.00000 36 37 38 39 40 36 3S 0.33723 37 3PX 0.00000 0.08306 38 3PY 0.00000 0.00000 0.04824 39 3PZ 0.00000 0.00000 0.00000 0.16106 40 4XX 0.00359 0.00000 0.00000 0.00000 0.00139 41 4YY -0.00319 0.00000 0.00000 0.00000 -0.00020 42 4ZZ -0.00783 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00005 -0.00075 -0.00077 0.00000 -0.00010 47 2S 0.00593 0.01250 0.00701 0.00000 0.00149 48 2PX 0.03695 0.00721 0.01551 0.00000 -0.00061 49 2PY 0.02146 0.01781 0.00049 0.00000 0.00242 50 2PZ 0.00000 0.00000 0.00000 0.02529 0.00000 51 3S -0.01364 0.00936 -0.00077 0.00000 0.00123 52 3PX -0.00837 0.00089 0.00191 0.00000 -0.00068 53 3PY -0.01144 -0.00810 0.00829 0.00000 -0.00039 54 3PZ 0.00000 0.00000 0.00000 0.03587 0.00000 55 4XX 0.00322 0.00022 0.00055 0.00000 0.00015 56 4YY -0.00152 -0.00085 -0.00049 0.00000 -0.00020 57 4ZZ -0.00051 -0.00039 -0.00018 0.00000 -0.00003 58 4XY 0.00106 0.00016 -0.00008 0.00000 -0.00009 59 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00045 0.00000 61 5 C 1S 0.00002 0.00004 0.00001 0.00000 0.00000 62 2S -0.00071 -0.00143 -0.00009 0.00000 0.00003 63 2PX -0.00686 -0.00735 -0.00027 0.00000 0.00017 64 2PY -0.00012 -0.00022 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00066 0.00000 66 3S -0.00415 -0.01067 -0.00026 0.00000 0.00031 67 3PX 0.00349 0.00615 0.00004 0.00000 0.00080 68 3PY 0.00063 0.00086 -0.00151 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00200 0.00000 70 4XX 0.00042 0.00083 0.00001 0.00000 0.00001 71 4YY -0.00019 -0.00036 0.00000 0.00000 0.00000 72 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00002 -0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S 0.00005 0.00009 0.00003 0.00000 0.00000 77 2S -0.00093 -0.00128 -0.00041 0.00000 0.00000 78 2PX -0.00141 -0.00063 -0.00080 0.00000 0.00000 79 2PY -0.00076 -0.00157 0.00013 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00158 0.00000 81 3S -0.01013 -0.01007 -0.00132 0.00000 -0.00004 82 3PX -0.00725 -0.00318 -0.00035 0.00000 0.00008 83 3PY -0.00393 -0.00486 0.00004 0.00000 -0.00011 84 3PZ 0.00000 0.00000 0.00000 -0.00827 0.00000 85 4XX 0.00005 0.00017 -0.00008 0.00000 0.00000 86 4YY 0.00000 -0.00009 0.00004 0.00000 0.00000 87 4ZZ 0.00002 0.00002 0.00001 0.00000 0.00000 88 4XY -0.00003 -0.00004 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 92 2S 0.00015 0.00020 0.00011 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00005 0.00011 0.00001 0.00000 0.00000 95 2PX 0.00021 0.00046 0.00005 0.00000 0.00000 96 2PY 0.00002 0.00005 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 3S 0.00131 0.00282 0.00026 0.00000 0.00000 99 3PX 0.00254 0.00445 0.00046 0.00000 0.00000 100 3PY 0.00030 0.00046 -0.00006 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00016 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00002 0.00001 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00005 -0.00006 0.00000 0.00000 114 3PX -0.00003 -0.00016 -0.00010 0.00000 0.00000 115 3PY -0.00005 -0.00018 -0.00002 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00007 0.00008 -0.00002 0.00000 0.00000 125 2PX 0.00013 0.00011 -0.00006 0.00000 0.00000 126 2PY 0.00012 0.00015 0.00004 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 128 3S 0.00106 0.00111 0.00085 0.00000 0.00000 129 3PX 0.00133 0.00070 0.00020 0.00000 0.00000 130 3PY 0.00088 0.00113 0.00078 0.00000 0.00001 131 3PZ 0.00000 0.00000 0.00000 -0.00074 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY -0.00001 -0.00001 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00009 0.00002 0.00005 0.00000 0.00000 139 2S -0.00143 -0.00015 -0.00048 0.00000 -0.00001 140 2PX -0.00244 -0.00013 0.00056 0.00000 0.00000 141 2PY -0.00716 -0.00536 0.00142 0.00000 -0.00003 142 2PZ 0.00000 0.00000 0.00000 -0.00069 0.00000 143 3S -0.01714 -0.00818 -0.00915 0.00000 -0.00033 144 3PX 0.00063 -0.00051 0.00479 0.00000 0.00003 145 3PY -0.01592 -0.01000 0.00049 0.00000 -0.00035 146 3PZ 0.00000 0.00000 0.00000 -0.00324 0.00000 147 4XX 0.00015 0.00009 -0.00003 0.00000 0.00000 148 4YY -0.00023 -0.00015 0.00013 0.00000 0.00000 149 4ZZ 0.00004 0.00001 0.00000 0.00000 0.00000 150 4XY 0.00024 0.00004 0.00014 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 153 12 H 1S -0.00048 0.00004 -0.00036 0.00000 0.00000 154 2S -0.00316 -0.00013 -0.00244 0.00000 0.00003 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00008 -0.00007 -0.00001 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S -0.00006 -0.00009 0.00000 0.00000 0.00000 191 18 H 1S 0.03811 0.03502 0.01014 0.00000 0.00382 192 2S 0.02351 0.02895 0.00876 0.00000 0.00401 193 19 H 1S -0.00338 -0.00037 -0.00138 0.00000 0.00000 194 2S -0.00922 -0.00237 -0.00684 0.00000 0.00016 195 20 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 196 2S 0.00092 -0.00044 0.00277 0.00000 -0.00001 41 42 43 44 45 41 4YY 0.00092 42 4ZZ 0.00007 0.00092 43 4XY 0.00000 0.00000 0.00162 44 4XZ 0.00000 0.00000 0.00000 0.00030 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 46 4 C 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 47 2S -0.00021 -0.00031 0.00176 0.00000 0.00000 48 2PX 0.00000 -0.00056 0.00249 0.00000 0.00000 49 2PY -0.00046 -0.00028 0.00007 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00123 0.00057 51 3S -0.00042 -0.00036 0.00088 0.00000 0.00000 52 3PX 0.00068 -0.00013 0.00009 0.00000 0.00000 53 3PY 0.00013 -0.00018 0.00005 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00076 0.00039 55 4XX -0.00013 -0.00003 -0.00014 0.00000 0.00000 56 4YY 0.00003 0.00001 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 58 4XY 0.00001 -0.00004 0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 60 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 66 3S -0.00010 0.00003 -0.00001 0.00000 0.00000 67 3PX -0.00031 -0.00004 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00015 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00012 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00005 0.00002 0.00000 0.00000 0.00000 82 3PX -0.00002 0.00002 -0.00001 0.00000 0.00000 83 3PY 0.00005 0.00001 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 130 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00002 0.00000 0.00001 0.00000 0.00000 140 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00009 0.00000 0.00004 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 143 3S 0.00050 0.00004 -0.00002 0.00000 0.00000 144 3PX -0.00004 -0.00001 0.00002 0.00000 0.00000 145 3PY 0.00054 0.00001 0.00000 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00005 0.00015 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S -0.00004 0.00000 -0.00001 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S -0.00082 -0.00071 0.00329 0.00000 0.00000 192 2S -0.00162 -0.00074 0.00071 0.00000 0.00000 193 19 H 1S 0.00003 0.00000 0.00009 0.00000 0.00000 194 2S -0.00006 0.00008 0.00037 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05244 47 2S -0.01410 0.33611 48 2PX 0.00000 0.00000 0.42831 49 2PY 0.00000 0.00000 0.00000 0.43185 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32776 51 3S -0.03266 0.22051 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.03713 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00778 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11289 55 4XX -0.00134 -0.00248 0.00000 0.00000 0.00000 56 4YY -0.00136 -0.00204 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01110 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00039 -0.00172 -0.00050 0.00000 62 2S -0.00039 0.00877 0.02773 0.00820 0.00000 63 2PX -0.00171 0.02770 0.05304 0.02308 0.00000 64 2PY -0.00051 0.00820 0.02307 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01498 66 3S 0.00078 0.00118 0.03488 0.00935 0.00000 67 3PX 0.00008 0.00776 0.00352 0.01603 0.00000 68 3PY 0.00010 0.00168 0.01589 0.01072 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02319 70 4XX -0.00012 0.00191 -0.00034 0.00206 0.00000 71 4YY 0.00000 -0.00029 -0.00036 -0.00025 0.00000 72 4ZZ 0.00000 -0.00028 -0.00056 -0.00016 0.00000 73 4XY -0.00011 0.00147 0.00245 -0.00003 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00125 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00007 -0.00011 -0.00019 0.00000 78 2PX 0.00000 -0.00005 -0.00006 -0.00008 0.00000 79 2PY 0.00000 -0.00022 -0.00028 -0.00053 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00058 -0.00042 -0.00698 0.00000 82 3PX -0.00008 0.00066 0.00037 -0.00048 0.00000 83 3PY 0.00013 -0.00214 -0.00073 -0.00752 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 85 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 86 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00004 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00011 0.00028 0.00017 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00007 -0.00032 0.00000 0.00000 95 2PX 0.00000 -0.00029 -0.00101 0.00001 0.00000 96 2PY 0.00000 0.00000 -0.00001 0.00001 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S 0.00000 -0.00047 -0.00701 -0.00016 0.00000 99 3PX 0.00001 -0.00111 -0.00875 -0.00024 0.00000 100 3PY 0.00001 -0.00005 -0.00023 -0.00024 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 102 4XX 0.00000 0.00003 0.00017 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 110 2PX 0.00000 -0.00002 -0.00004 -0.00005 0.00000 111 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 113 3S 0.00004 -0.00065 -0.00060 -0.00005 0.00000 114 3PX 0.00007 -0.00110 0.00175 -0.00029 0.00000 115 3PY 0.00002 -0.00031 -0.00032 0.00052 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00096 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00008 -0.00005 -0.00030 0.00000 125 2PX 0.00000 -0.00010 -0.00004 -0.00030 0.00000 126 2PY 0.00000 -0.00024 -0.00010 -0.00062 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 128 3S -0.00004 0.00000 -0.00283 -0.00329 0.00000 129 3PX 0.00005 -0.00093 -0.00028 -0.00296 0.00000 130 3PY -0.00006 -0.00027 -0.00244 -0.00286 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00101 132 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 133 4YY 0.00000 0.00003 0.00001 0.00013 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 11 C 1S 0.00000 -0.00044 0.00000 -0.00244 0.00000 139 2S -0.00044 0.00969 0.00001 0.03758 0.00000 140 2PX 0.00000 0.00000 0.00140 0.00000 0.00000 141 2PY -0.00241 0.03867 0.00001 0.09898 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.01568 143 3S 0.00016 0.00498 -0.00009 0.05825 0.00000 144 3PX 0.00001 -0.00002 0.01361 0.00005 0.00000 145 3PY -0.00142 0.01850 0.00001 0.02816 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.02505 147 4XX 0.00000 -0.00053 0.00000 -0.00140 0.00000 148 4YY -0.00025 0.00355 0.00000 0.00332 0.00000 149 4ZZ 0.00000 -0.00030 0.00000 -0.00082 0.00000 150 4XY 0.00000 0.00000 0.00192 0.00001 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 153 12 H 1S 0.00000 -0.00019 -0.00013 -0.00058 0.00000 154 2S 0.00023 -0.00359 -0.00295 -0.00693 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00012 0.00001 0.00041 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00001 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 164 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00010 0.00036 0.00003 0.00000 191 18 H 1S 0.00000 -0.00019 -0.00070 -0.00001 0.00000 192 2S 0.00023 -0.00351 -0.00995 0.00014 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00013 0.00021 0.00023 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00002 0.00000 51 52 53 54 55 51 3S 0.28748 52 3PX 0.00000 0.03698 53 3PY 0.00000 0.00000 0.05408 54 3PZ 0.00000 0.00000 0.00000 0.12081 55 4XX -0.00207 0.00000 0.00000 0.00000 0.00128 56 4YY -0.00148 0.00000 0.00000 0.00000 -0.00022 57 4ZZ -0.00693 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00070 0.00045 0.00007 0.00000 -0.00012 62 2S 0.00191 0.00423 0.00179 0.00000 0.00188 63 2PX 0.03389 0.00396 0.01541 0.00000 -0.00029 64 2PY 0.00984 0.01492 0.00955 0.00000 0.00209 65 2PZ 0.00000 0.00000 0.00000 0.02301 0.00000 66 3S -0.00639 0.00367 0.00358 0.00000 0.00282 67 3PX 0.00114 -0.00022 -0.00238 0.00000 0.00092 68 3PY 0.00025 0.00096 -0.00350 0.00000 -0.00036 69 3PZ 0.00000 0.00000 0.00000 0.03675 0.00000 70 4XX 0.00260 0.00097 -0.00053 0.00000 0.00007 71 4YY -0.00078 -0.00120 0.00023 0.00000 -0.00011 72 4ZZ -0.00037 -0.00024 -0.00008 0.00000 -0.00003 73 4XY 0.00079 0.00009 -0.00025 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00029 0.00000 76 6 C 1S 0.00001 0.00009 -0.00022 0.00000 0.00000 77 2S -0.00110 -0.00172 0.00171 0.00000 0.00000 78 2PX -0.00139 -0.00054 -0.00065 0.00000 0.00000 79 2PY -0.00436 -0.00539 0.00736 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00049 0.00000 81 3S -0.00307 -0.00672 0.01000 0.00000 -0.00027 82 3PX 0.00085 0.00003 0.00332 0.00000 -0.00004 83 3PY -0.01078 -0.00727 0.00826 0.00000 -0.00045 84 3PZ 0.00000 0.00000 0.00000 -0.00245 0.00000 85 4XX 0.00006 0.00018 -0.00031 0.00000 0.00000 86 4YY -0.00002 -0.00018 0.00030 0.00000 0.00000 87 4ZZ 0.00002 0.00003 -0.00007 0.00000 0.00000 88 4XY 0.00017 0.00005 0.00022 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 91 7 H 1S 0.00010 0.00021 -0.00005 0.00000 0.00000 92 2S 0.00149 0.00214 0.00002 0.00000 0.00000 93 8 C 1S 0.00002 -0.00017 -0.00001 0.00000 0.00000 94 2S -0.00132 0.00046 0.00015 0.00000 0.00002 95 2PX -0.00560 0.00101 0.00047 0.00000 0.00016 96 2PY -0.00003 0.00009 -0.00142 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3S -0.00259 0.00270 0.00063 0.00000 0.00038 99 3PX -0.00999 0.00266 0.00078 0.00000 0.00075 100 3PY -0.00032 -0.00009 -0.00446 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 102 4XX 0.00033 0.00063 0.00000 0.00000 0.00001 103 4YY -0.00010 -0.00027 0.00000 0.00000 0.00000 104 4ZZ 0.00002 -0.00005 0.00000 0.00000 0.00000 105 4XY -0.00001 -0.00001 -0.00012 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00004 0.00006 0.00006 0.00000 0.00000 109 2S -0.00066 -0.00081 -0.00076 0.00000 0.00000 110 2PX -0.00143 0.00041 -0.00079 0.00000 0.00000 111 2PY 0.00000 -0.00042 -0.00014 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 113 3S -0.00678 -0.00526 -0.00077 0.00000 -0.00005 114 3PX -0.00193 0.00297 -0.00277 0.00000 0.00007 115 3PY -0.00060 -0.00083 -0.00017 0.00000 -0.00007 116 3PZ 0.00000 0.00000 0.00000 -0.00442 0.00000 117 4XX -0.00002 0.00012 0.00003 0.00000 0.00000 118 4YY 0.00002 -0.00003 0.00003 0.00000 0.00000 119 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 120 4XY -0.00003 0.00003 0.00005 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 123 10 C 1S -0.00001 -0.00010 -0.00033 0.00000 0.00000 124 2S -0.00084 0.00099 0.00258 0.00000 0.00000 125 2PX 0.00026 0.00026 0.00319 0.00000 0.00000 126 2PY -0.00414 0.00293 -0.00225 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 128 3S -0.00090 0.00051 0.00806 0.00000 0.00005 129 3PX -0.00126 -0.00018 0.00455 0.00000 0.00006 130 3PY -0.00504 0.00238 -0.00036 0.00000 0.00006 131 3PZ 0.00000 0.00000 0.00000 -0.00433 0.00000 132 4XX -0.00019 0.00004 -0.00007 0.00000 0.00000 133 4YY 0.00039 -0.00020 0.00014 0.00000 0.00000 134 4ZZ 0.00001 -0.00003 -0.00009 0.00000 0.00000 135 4XY 0.00009 0.00001 0.00012 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 138 11 C 1S 0.00068 0.00000 0.00025 0.00000 0.00000 139 2S 0.00358 -0.00002 0.00788 0.00000 -0.00053 140 2PX 0.00007 0.00812 0.00007 0.00000 0.00000 141 2PY 0.03162 0.00013 -0.00273 0.00000 -0.00138 142 2PZ 0.00000 0.00000 0.00000 0.02099 0.00000 143 3S -0.01094 0.00009 -0.02241 0.00000 -0.00270 144 3PX 0.00007 0.00566 -0.00004 0.00000 0.00000 145 3PY 0.01041 0.00013 -0.00258 0.00000 -0.00240 146 3PZ 0.00000 0.00000 0.00000 0.03531 0.00000 147 4XX -0.00198 0.00000 -0.00031 0.00000 0.00002 148 4YY 0.00375 0.00001 0.00013 0.00000 -0.00004 149 4ZZ -0.00036 0.00000 -0.00028 0.00000 0.00001 150 4XY 0.00000 0.00016 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 153 12 H 1S -0.00393 -0.00001 -0.00140 0.00000 0.00000 154 2S -0.01272 -0.00112 -0.00693 0.00000 0.00022 155 13 H 1S 0.00011 -0.00006 0.00017 0.00000 0.00000 156 2S 0.00151 -0.00057 0.00072 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PX 0.00001 0.00001 -0.00001 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00004 0.00016 0.00010 0.00000 0.00000 163 3PX 0.00012 0.00017 -0.00004 0.00000 0.00000 164 3PY 0.00008 0.00012 -0.00004 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00001 0.00002 -0.00006 0.00000 0.00000 189 17 H 1S 0.00009 0.00009 0.00003 0.00000 0.00000 190 2S 0.00143 0.00158 0.00031 0.00000 -0.00001 191 18 H 1S -0.00409 -0.00129 -0.00014 0.00000 0.00012 192 2S -0.01386 -0.00821 -0.00039 0.00000 0.00090 193 19 H 1S 0.00011 0.00017 -0.00005 0.00000 0.00000 194 2S 0.00154 0.00124 -0.00072 0.00000 0.00000 195 20 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 196 2S 0.00020 -0.00001 0.00076 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00127 57 4ZZ 0.00006 0.00087 58 4XY 0.00000 0.00000 0.00137 59 4XZ 0.00000 0.00000 0.00000 0.00067 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00076 61 5 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 62 2S -0.00027 -0.00028 0.00145 0.00000 0.00000 63 2PX -0.00042 -0.00057 0.00242 0.00000 0.00000 64 2PY -0.00025 -0.00017 -0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00136 0.00038 66 3S -0.00087 -0.00038 0.00079 0.00000 0.00000 67 3PX -0.00145 -0.00023 0.00011 0.00000 0.00000 68 3PY 0.00016 -0.00006 -0.00027 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00089 0.00025 70 4XX -0.00011 -0.00003 -0.00008 0.00000 0.00000 71 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 -0.00003 0.00000 0.00000 73 4XY 0.00000 -0.00003 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00003 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00009 0.00000 0.00007 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S 0.00038 0.00001 0.00012 0.00000 0.00000 82 3PX 0.00005 -0.00002 0.00004 0.00000 0.00000 83 3PY 0.00066 0.00004 0.00015 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 3S -0.00018 0.00001 0.00001 0.00000 0.00000 99 3PX -0.00035 0.00002 0.00002 0.00000 0.00000 100 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00013 -0.00001 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00004 0.00002 -0.00003 0.00000 0.00000 114 3PX 0.00003 0.00000 -0.00001 0.00000 0.00000 115 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00001 0.00000 0.00002 0.00000 0.00000 125 2PX 0.00003 0.00000 0.00004 0.00000 0.00000 126 2PY 0.00005 0.00000 0.00006 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 128 3S -0.00012 0.00000 0.00015 0.00000 0.00000 129 3PX 0.00002 0.00001 0.00003 0.00000 0.00000 130 3PY -0.00003 -0.00001 0.00012 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 139 2S 0.00355 -0.00030 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00191 0.00000 0.00000 141 2PY 0.00211 -0.00071 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 143 3S 0.00559 -0.00051 0.00000 0.00000 0.00000 144 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 145 3PY 0.00174 -0.00057 0.00000 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00143 147 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 148 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 149 4ZZ -0.00007 0.00002 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 -0.00027 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 153 12 H 1S 0.00003 0.00000 0.00007 0.00000 0.00000 154 2S -0.00009 0.00008 0.00036 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 192 2S -0.00035 0.00008 -0.00007 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S -0.00002 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05236 62 2S -0.01390 0.33324 63 2PX 0.00000 0.00000 0.42543 64 2PY 0.00000 0.00000 0.00000 0.43082 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.33487 66 3S -0.03326 0.22398 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.03993 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.01071 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11651 70 4XX -0.00135 -0.00233 0.00000 0.00000 0.00000 71 4YY -0.00136 -0.00202 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01109 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00044 0.00000 -0.00242 0.00000 77 2S -0.00044 0.00958 0.00001 0.03735 0.00000 78 2PX 0.00000 0.00000 0.00133 0.00000 0.00000 79 2PY -0.00241 0.03875 0.00001 0.09889 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01549 81 3S -0.00003 0.00674 -0.00006 0.05700 0.00000 82 3PX 0.00000 -0.00001 0.01105 0.00005 0.00000 83 3PY -0.00155 0.01979 0.00002 0.02862 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.02412 85 4XX 0.00000 -0.00052 0.00000 -0.00140 0.00000 86 4YY -0.00025 0.00355 0.00000 0.00338 0.00000 87 4ZZ 0.00000 -0.00031 0.00000 -0.00083 0.00000 88 4XY 0.00000 0.00000 0.00192 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 91 7 H 1S 0.00000 -0.00019 -0.00012 -0.00058 0.00000 92 2S 0.00022 -0.00345 -0.00280 -0.00685 0.00000 93 8 C 1S 0.00000 -0.00047 -0.00182 -0.00073 0.00000 94 2S -0.00047 0.01032 0.02857 0.01064 0.00000 95 2PX -0.00181 0.02777 0.04318 0.02801 0.00000 96 2PY -0.00072 0.01155 0.02896 0.00184 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.01717 98 3S 0.00067 0.00034 0.02971 0.01989 0.00000 99 3PX -0.00042 0.00973 0.00654 0.01551 0.00000 100 3PY -0.00094 0.00856 0.01685 0.00037 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.02658 102 4XX -0.00011 0.00147 -0.00065 0.00245 0.00000 103 4YY 0.00000 -0.00026 -0.00018 -0.00047 0.00000 104 4ZZ 0.00000 -0.00031 -0.00053 -0.00027 0.00000 105 4XY -0.00015 0.00171 0.00237 0.00005 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00134 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 -0.00007 -0.00010 -0.00023 0.00000 110 2PX 0.00000 -0.00005 -0.00003 -0.00009 0.00000 111 2PY 0.00000 -0.00028 -0.00029 -0.00062 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 113 3S -0.00003 0.00011 -0.00041 -0.00577 0.00000 114 3PX -0.00005 0.00029 -0.00011 0.00153 0.00000 115 3PY -0.00011 0.00050 0.00145 -0.00455 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00001 0.00003 0.00004 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00002 0.00004 0.00007 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 125 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PY 0.00000 -0.00002 0.00000 -0.00010 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 128 3S 0.00003 -0.00064 -0.00003 -0.00097 0.00000 129 3PX 0.00000 0.00001 -0.00014 0.00001 0.00000 130 3PY 0.00009 -0.00131 -0.00002 -0.00022 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00108 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 -0.00007 -0.00011 -0.00019 0.00000 140 2PX 0.00000 -0.00005 -0.00005 -0.00008 0.00000 141 2PY 0.00000 -0.00022 -0.00029 -0.00053 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 143 3S 0.00001 -0.00051 -0.00032 -0.00636 0.00000 144 3PX -0.00009 0.00079 0.00043 0.00015 0.00000 145 3PY 0.00014 -0.00232 -0.00061 -0.00731 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00049 147 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 148 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00002 0.00004 0.00006 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00011 0.00028 0.00018 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00001 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00002 0.00004 0.00008 0.00000 163 3PX 0.00000 0.00005 0.00009 0.00010 0.00000 164 3PY 0.00000 0.00000 -0.00002 0.00008 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 -0.00017 -0.00067 -0.00001 0.00000 190 2S 0.00022 -0.00338 -0.00911 0.00011 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00011 0.00043 0.00003 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00001 0.00001 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00012 0.00002 0.00042 0.00000 66 67 68 69 70 66 3S 0.31428 67 3PX 0.00000 0.06571 68 3PY 0.00000 0.00000 0.05346 69 3PZ 0.00000 0.00000 0.00000 0.12596 70 4XX -0.00235 0.00000 0.00000 0.00000 0.00127 71 4YY -0.00126 0.00000 0.00000 0.00000 -0.00023 72 4ZZ -0.00712 0.00000 0.00000 0.00000 0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00062 -0.00001 -0.00020 0.00000 0.00000 77 2S 0.00432 -0.00002 0.01151 0.00000 -0.00053 78 2PX 0.00007 0.00883 0.00011 0.00000 0.00000 79 2PY 0.03098 0.00014 -0.00334 0.00000 -0.00136 80 2PZ 0.00000 0.00000 0.00000 0.02079 0.00000 81 3S -0.01357 0.00011 -0.01711 0.00000 -0.00272 82 3PX 0.00009 0.00220 -0.00002 0.00000 0.00000 83 3PY 0.00642 0.00012 -0.00286 0.00000 -0.00234 84 3PZ 0.00000 0.00000 0.00000 0.03390 0.00000 85 4XX -0.00207 0.00000 -0.00038 0.00000 0.00002 86 4YY 0.00378 0.00001 -0.00001 0.00000 -0.00004 87 4ZZ -0.00035 0.00000 -0.00038 0.00000 0.00001 88 4XY 0.00000 0.00012 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00120 0.00000 91 7 H 1S -0.00395 0.00016 -0.00177 0.00000 0.00000 92 2S -0.01305 -0.00076 -0.00803 0.00000 0.00021 93 8 C 1S 0.00101 0.00024 0.00069 0.00000 -0.00011 94 2S 0.00102 0.00200 0.00053 0.00000 0.00143 95 2PX 0.03028 0.00224 -0.00096 0.00000 -0.00113 96 2PY 0.00608 -0.00197 0.00345 0.00000 0.00197 97 2PZ 0.00000 0.00000 0.00000 0.02350 0.00000 98 3S -0.03258 -0.02430 -0.01595 0.00000 0.00341 99 3PX 0.00369 0.00162 -0.00721 0.00000 0.00030 100 3PY -0.00731 -0.00822 0.00365 0.00000 0.00093 101 3PZ 0.00000 0.00000 0.00000 0.03862 0.00000 102 4XX 0.00136 -0.00083 -0.00001 0.00000 0.00016 103 4YY -0.00061 0.00062 0.00003 0.00000 -0.00015 104 4ZZ -0.00024 0.00001 -0.00009 0.00000 -0.00003 105 4XY 0.00089 0.00010 0.00003 0.00000 -0.00013 106 4XZ 0.00000 0.00000 0.00000 0.00083 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00041 0.00000 108 9 C 1S 0.00005 0.00002 -0.00023 0.00000 0.00000 109 2S -0.00171 -0.00078 0.00147 0.00000 0.00000 110 2PX -0.00173 -0.00023 -0.00031 0.00000 0.00000 111 2PY -0.00172 0.00212 0.00271 0.00000 -0.00002 112 2PZ 0.00000 0.00000 0.00000 -0.00082 0.00000 113 3S -0.00814 -0.00817 0.00429 0.00000 -0.00017 114 3PX 0.00408 -0.00077 0.00081 0.00000 -0.00004 115 3PY 0.00026 0.00688 0.00478 0.00000 -0.00026 116 3PZ 0.00000 0.00000 0.00000 -0.00390 0.00000 117 4XX 0.00003 0.00000 -0.00014 0.00000 0.00000 118 4YY 0.00004 0.00005 0.00010 0.00000 0.00000 119 4ZZ 0.00003 0.00001 -0.00005 0.00000 0.00000 120 4XY 0.00018 0.00002 -0.00002 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 123 10 C 1S 0.00003 0.00000 0.00015 0.00000 0.00000 124 2S -0.00056 0.00004 -0.00192 0.00000 0.00000 125 2PX -0.00003 -0.00037 0.00009 0.00000 0.00000 126 2PY -0.00170 0.00001 -0.00114 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 128 3S -0.00587 0.00017 -0.00734 0.00000 0.00004 129 3PX -0.00005 -0.00019 0.00021 0.00000 0.00000 130 3PY -0.00679 0.00008 -0.00266 0.00000 0.00004 131 3PZ 0.00000 0.00000 0.00000 -0.00496 0.00000 132 4XX 0.00001 0.00000 -0.00006 0.00000 0.00000 133 4YY -0.00001 -0.00001 0.00028 0.00000 0.00000 134 4ZZ 0.00001 0.00000 0.00003 0.00000 0.00000 135 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00001 0.00010 -0.00021 0.00000 0.00000 139 2S -0.00115 -0.00189 0.00161 0.00000 0.00000 140 2PX -0.00126 -0.00058 -0.00076 0.00000 0.00000 141 2PY -0.00422 -0.00561 0.00818 0.00000 -0.00002 142 2PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 143 3S -0.00123 -0.00866 0.01084 0.00000 -0.00028 144 3PX 0.00152 0.00004 0.00286 0.00000 -0.00004 145 3PY -0.00930 -0.00837 0.00979 0.00000 -0.00046 146 3PZ 0.00000 0.00000 0.00000 -0.00143 0.00000 147 4XX 0.00008 0.00017 -0.00030 0.00000 0.00000 148 4YY -0.00003 -0.00014 0.00030 0.00000 0.00000 149 4ZZ 0.00002 0.00004 -0.00007 0.00000 0.00000 150 4XY 0.00017 0.00004 0.00022 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 153 12 H 1S 0.00009 0.00021 -0.00005 0.00000 0.00000 154 2S 0.00153 0.00209 0.00007 0.00000 0.00000 155 13 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 156 2S 0.00017 -0.00002 0.00054 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00003 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00007 0.00012 -0.00009 0.00000 0.00000 160 2PY 0.00007 0.00007 0.00008 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 162 3S 0.00070 0.00071 -0.00009 0.00000 0.00000 163 3PX 0.00099 0.00115 -0.00006 0.00000 0.00000 164 3PY 0.00087 0.00132 0.00015 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 166 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 175 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00001 0.00012 -0.00005 0.00000 0.00000 178 3PX 0.00005 0.00015 0.00010 0.00000 0.00000 179 3PY 0.00012 0.00059 -0.00002 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00001 0.00013 -0.00004 0.00000 0.00000 189 17 H 1S -0.00451 -0.00421 -0.00009 0.00000 0.00011 190 2S -0.01144 -0.00626 -0.00024 0.00000 0.00079 191 18 H 1S 0.00010 0.00013 0.00004 0.00000 0.00000 192 2S 0.00151 0.00201 0.00036 0.00000 -0.00001 193 19 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 194 2S 0.00019 0.00034 0.00037 0.00000 0.00000 195 20 H 1S 0.00011 -0.00007 0.00017 0.00000 0.00000 196 2S 0.00158 -0.00071 0.00116 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00129 72 4ZZ 0.00006 0.00087 73 4XY 0.00000 0.00000 0.00139 74 4XZ 0.00000 0.00000 0.00000 0.00061 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 76 6 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 77 2S 0.00358 -0.00030 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00191 0.00000 0.00000 79 2PY 0.00201 -0.00070 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00188 81 3S 0.00539 -0.00051 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 83 3PY 0.00151 -0.00054 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00139 85 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 87 4ZZ -0.00007 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00027 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 91 7 H 1S 0.00003 0.00000 0.00007 0.00000 0.00000 92 2S -0.00009 0.00008 0.00036 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 -0.00015 0.00000 0.00000 94 2S -0.00023 -0.00030 0.00175 0.00000 0.00000 95 2PX 0.00021 -0.00058 0.00240 0.00000 0.00000 96 2PY -0.00048 -0.00019 0.00003 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00126 0.00060 98 3S -0.00141 -0.00036 0.00107 0.00000 0.00000 99 3PX -0.00071 -0.00035 0.00017 0.00000 0.00000 100 3PY -0.00080 -0.00015 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00089 0.00042 102 4XX -0.00021 -0.00003 -0.00009 0.00000 0.00000 103 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 105 4XY 0.00001 -0.00003 0.00005 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 107 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00002 0.00000 0.00001 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PY 0.00013 0.00000 0.00007 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 113 3S 0.00019 0.00003 -0.00004 0.00000 0.00000 114 3PX 0.00009 -0.00003 0.00001 0.00000 0.00000 115 3PY 0.00038 -0.00004 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00012 0.00015 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00008 0.00001 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 130 3PY -0.00003 0.00002 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00002 0.00000 0.00001 0.00000 0.00000 140 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00009 0.00000 0.00006 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 143 3S 0.00040 0.00001 0.00012 0.00000 0.00000 144 3PX 0.00005 -0.00002 0.00004 0.00000 0.00000 145 3PY 0.00069 0.00004 0.00013 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00001 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S -0.00001 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 190 2S -0.00030 0.00007 -0.00006 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05302 77 2S -0.01390 0.32921 78 2PX 0.00000 0.00000 0.43004 79 2PY 0.00000 0.00000 0.00000 0.41882 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32975 81 3S -0.03297 0.22285 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06502 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09835 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12883 85 4XX -0.00158 0.00143 0.00000 0.00000 0.00000 86 4YY -0.00139 -0.00182 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01143 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00201 0.03182 0.07751 0.02210 0.00000 92 2S -0.00129 0.01254 0.04905 0.01280 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00006 -0.00007 -0.00017 0.00000 95 2PX 0.00000 -0.00004 0.00000 -0.00027 0.00000 96 2PY 0.00000 -0.00020 -0.00018 -0.00052 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 98 3S 0.00008 -0.00115 -0.00301 -0.00743 0.00000 99 3PX 0.00000 0.00011 -0.00017 -0.00502 0.00000 100 3PY 0.00009 -0.00123 0.00115 0.00129 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00042 102 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 103 4YY 0.00000 0.00002 0.00001 0.00009 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00002 0.00003 0.00019 0.00000 114 3PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 115 3PY 0.00000 0.00005 0.00012 0.00038 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00004 0.00001 0.00023 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 145 3PY 0.00000 0.00010 0.00003 0.00050 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 190 2S 0.00001 -0.00028 -0.00012 -0.00096 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00015 0.00047 0.00003 0.00000 195 20 H 1S 0.00000 -0.00022 -0.00023 -0.00052 0.00000 196 2S 0.00025 -0.00350 -0.00271 -0.00686 0.00000 81 82 83 84 85 81 3S 0.33160 82 3PX 0.00000 0.04472 83 3PY 0.00000 0.00000 0.08610 84 3PZ 0.00000 0.00000 0.00000 0.15678 85 4XX 0.00041 0.00000 0.00000 0.00000 0.00141 86 4YY 0.00007 0.00000 0.00000 0.00000 -0.00025 87 4ZZ -0.00780 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03898 0.03500 0.01047 0.00000 0.00410 92 2S 0.02374 0.02947 0.00841 0.00000 0.00392 93 8 C 1S 0.00011 -0.00001 0.00007 0.00000 0.00000 94 2S -0.00190 0.00020 -0.00069 0.00000 0.00000 95 2PX -0.00175 0.00025 -0.00318 0.00000 0.00000 96 2PY -0.00686 0.00276 -0.00307 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00049 0.00000 98 3S -0.01648 0.00014 -0.01676 0.00000 0.00015 99 3PX -0.00628 -0.00045 -0.00913 0.00000 0.00009 100 3PY -0.00836 0.00662 0.00338 0.00000 0.00001 101 3PZ 0.00000 0.00000 0.00000 -0.00231 0.00000 102 4XX -0.00031 0.00002 -0.00033 0.00000 0.00000 103 4YY 0.00052 -0.00005 0.00055 0.00000 0.00000 104 4ZZ 0.00005 -0.00001 0.00002 0.00000 0.00000 105 4XY -0.00001 0.00002 0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00006 -0.00001 0.00008 0.00000 0.00000 110 2PX 0.00001 0.00000 0.00004 0.00000 0.00000 111 2PY 0.00020 -0.00009 0.00022 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 113 3S 0.00092 0.00021 0.00209 0.00000 0.00000 114 3PX -0.00008 0.00003 -0.00028 0.00000 0.00000 115 3PY 0.00157 0.00003 0.00237 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S -0.00005 0.00000 0.00001 0.00000 0.00000 129 3PX 0.00000 0.00002 0.00001 0.00000 0.00000 130 3PY 0.00005 0.00000 -0.00012 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00004 0.00000 0.00010 0.00000 0.00000 140 2PX 0.00001 0.00000 0.00002 0.00000 0.00000 141 2PY 0.00025 0.00004 0.00052 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 143 3S 0.00109 0.00014 0.00262 0.00000 0.00000 144 3PX 0.00006 0.00000 0.00020 0.00000 0.00000 145 3PY 0.00286 0.00042 0.00444 0.00000 -0.00001 146 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 147 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 148 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S -0.00006 -0.00001 -0.00010 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00001 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00002 0.00000 -0.00005 0.00000 0.00000 163 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 164 3PY -0.00001 -0.00003 -0.00007 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S -0.00046 -0.00022 0.00019 0.00000 0.00000 190 2S -0.00245 -0.00105 -0.00145 0.00000 0.00007 191 18 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 192 2S 0.00015 0.00025 0.00004 0.00000 0.00000 193 19 H 1S 0.00009 0.00018 0.00004 0.00000 0.00000 194 2S 0.00092 0.00187 0.00046 0.00000 -0.00002 195 20 H 1S -0.00327 -0.00031 -0.00136 0.00000 -0.00003 196 2S -0.00896 -0.00134 -0.00737 0.00000 -0.00063 86 87 88 89 90 86 4YY 0.00123 87 4ZZ 0.00007 0.00092 88 4XY 0.00000 0.00000 0.00142 89 4XZ 0.00000 0.00000 0.00000 0.00040 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 91 7 H 1S -0.00095 -0.00071 0.00314 0.00000 0.00000 92 2S -0.00157 -0.00073 0.00070 0.00000 0.00000 93 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00002 0.00000 0.00000 95 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 96 2PY 0.00002 0.00000 0.00007 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 98 3S -0.00027 0.00004 0.00023 0.00000 0.00000 99 3PX -0.00016 0.00000 0.00004 0.00000 0.00000 100 3PY 0.00021 0.00001 0.00017 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00004 0.00016 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00001 0.00000 0.00000 0.00000 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S -0.00004 0.00000 -0.00005 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00010 0.00000 0.00006 0.00000 0.00000 196 2S 0.00098 0.00008 0.00011 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21683 92 2S 0.10943 0.14910 93 8 C 1S 0.00000 0.00002 2.05361 94 2S -0.00001 -0.00042 -0.01397 0.32916 95 2PX 0.00000 -0.00011 0.00000 0.00000 0.43183 96 2PY -0.00002 -0.00104 0.00000 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 3S -0.00059 -0.00358 -0.03652 0.24924 0.00000 99 3PX 0.00003 -0.00016 0.00000 0.00000 0.08534 100 3PY -0.00022 -0.00165 0.00000 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00003 -0.00159 0.00138 0.00000 103 4YY 0.00000 -0.00005 -0.00140 -0.00134 0.00000 104 4ZZ 0.00000 0.00000 -0.00088 -0.01154 0.00000 105 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 0.00000 -0.00059 0.00000 109 2S 0.00000 0.00000 -0.00058 0.01175 0.00002 110 2PX 0.00000 0.00000 0.00000 0.00007 0.00267 111 2PY 0.00000 0.00001 -0.00292 0.04282 0.00015 112 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 0.00001 0.00046 0.00594 -0.00015 114 3PX 0.00000 0.00000 -0.00003 0.00006 0.00737 115 3PY 0.00001 0.00018 0.00038 0.00881 0.00004 116 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 0.00000 -0.00062 0.00000 118 4YY 0.00000 0.00000 -0.00028 0.00358 0.00002 119 4ZZ 0.00000 0.00000 0.00000 -0.00035 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00001 0.00232 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 -0.00009 -0.00007 125 2PX 0.00000 0.00000 0.00000 -0.00013 -0.00007 126 2PY 0.00000 0.00000 0.00000 -0.00022 -0.00009 127 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 -0.00003 -0.00053 -0.00106 129 3PX 0.00000 0.00000 0.00012 -0.00176 -0.00054 130 3PY 0.00000 0.00001 -0.00017 0.00071 0.00010 131 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00003 0.00001 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 140 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00004 141 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 -0.00006 0.00006 -0.00098 -0.00186 144 3PX 0.00000 -0.00001 0.00010 -0.00128 -0.00131 145 3PY 0.00000 -0.00010 0.00003 -0.00037 -0.00118 146 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00000 0.00000 0.00014 0.00004 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 -0.00006 -0.00006 159 2PX 0.00000 0.00000 0.00000 -0.00009 -0.00004 160 2PY 0.00000 0.00000 0.00000 -0.00017 -0.00011 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00008 -0.00107 -0.00141 163 3PX 0.00000 0.00000 0.00012 -0.00152 -0.00039 164 3PY 0.00000 0.00000 0.00004 -0.00040 -0.00103 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 -0.00008 -0.00013 178 3PX 0.00000 0.00000 0.00000 -0.00013 -0.00019 179 3PY 0.00000 0.00000 0.00000 -0.00006 -0.00038 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00011 0.00000 189 17 H 1S 0.00000 0.00051 -0.00203 0.03212 0.07902 190 2S 0.00050 0.00459 -0.00129 0.01261 0.04355 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00002 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 195 20 H 1S -0.00001 -0.00080 0.00000 0.00000 0.00000 196 2S -0.00086 -0.00355 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 0.43230 97 2PZ 0.00000 0.31728 98 3S 0.00000 0.00000 0.41251 99 3PX 0.00000 0.00000 0.00000 0.08219 100 3PY 0.10037 0.00000 0.00000 0.00000 0.12408 101 3PZ 0.00000 0.12133 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 0.00257 0.00000 0.00000 103 4YY 0.00000 0.00000 -0.00246 0.00000 0.00000 104 4ZZ 0.00000 0.00000 -0.00856 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S -0.00295 0.00000 0.00036 0.00001 -0.00048 109 2S 0.04310 0.00000 0.00839 0.00011 0.01345 110 2PX 0.00012 0.00000 0.00001 0.00969 0.00001 111 2PY 0.10409 0.00000 0.03431 -0.00039 0.02677 112 2PZ 0.00000 0.02380 0.00000 0.00000 0.00000 113 3S 0.03183 0.00000 -0.00233 0.00030 -0.04040 114 3PX -0.00027 0.00000 0.00040 -0.00205 -0.00088 115 3PY 0.00559 0.00000 -0.01776 -0.00037 0.00113 116 3PZ 0.00000 0.03463 0.00000 0.00000 0.00000 117 4XX -0.00156 0.00000 -0.00215 0.00000 -0.00246 118 4YY 0.00199 0.00000 0.00419 -0.00001 0.00137 119 4ZZ -0.00082 0.00000 -0.00051 0.00000 -0.00039 120 4XY 0.00000 0.00000 0.00000 0.00060 0.00000 121 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00195 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 -0.00005 -0.00014 0.00016 124 2S -0.00028 0.00000 -0.00050 0.00086 -0.00320 125 2PX -0.00032 0.00000 -0.00140 0.00051 -0.00256 126 2PY -0.00049 0.00000 -0.00365 0.00103 -0.00464 127 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 128 3S -0.00446 0.00000 0.00265 0.00330 -0.01461 129 3PX -0.00573 0.00000 -0.00585 0.00000 -0.00613 130 3PY 0.00026 0.00000 0.00061 0.00283 -0.00258 131 3PZ 0.00000 -0.00131 0.00000 0.00000 0.00000 132 4XX -0.00003 0.00000 -0.00009 0.00007 -0.00039 133 4YY 0.00011 0.00000 0.00018 -0.00018 0.00075 134 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00004 135 4XY 0.00008 0.00000 0.00009 0.00005 0.00012 136 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00004 0.00011 0.00002 139 2S -0.00001 0.00000 -0.00077 -0.00159 -0.00033 140 2PX -0.00004 0.00000 -0.00119 -0.00128 -0.00068 141 2PY 0.00001 0.00000 -0.00119 -0.00158 0.00002 142 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 143 3S -0.00020 0.00000 -0.01075 -0.01140 -0.00023 144 3PX -0.00057 0.00000 -0.00673 -0.00412 -0.00031 145 3PY 0.00033 0.00000 -0.00533 -0.00490 0.00008 146 3PZ 0.00000 -0.00153 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00004 0.00017 -0.00006 148 4YY 0.00000 0.00000 0.00000 -0.00008 0.00004 149 4ZZ 0.00000 0.00000 0.00002 0.00003 0.00000 150 4XY 0.00000 0.00000 -0.00004 -0.00003 0.00002 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00001 0.00002 0.00000 154 2S 0.00000 0.00000 0.00013 0.00027 0.00015 155 13 H 1S 0.00000 0.00000 0.00009 -0.00003 0.00030 156 2S 0.00050 0.00000 0.00113 -0.00039 0.00405 157 14 C 1S 0.00000 0.00000 0.00009 0.00004 0.00025 158 2S -0.00020 0.00000 -0.00203 -0.00008 -0.00415 159 2PX -0.00031 0.00000 -0.00081 0.00009 0.00160 160 2PY -0.00042 0.00000 -0.00438 0.00129 -0.00486 161 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 162 3S -0.00278 0.00000 -0.00732 0.00056 -0.00058 163 3PX -0.00420 0.00000 -0.00689 -0.00007 0.00261 164 3PY 0.00167 0.00000 -0.00620 0.00361 0.00752 165 3PZ 0.00000 0.00031 0.00000 0.00000 0.00000 166 4XX -0.00002 0.00000 0.00009 -0.00017 -0.00107 167 4YY 0.00011 0.00000 0.00003 0.00041 0.00184 168 4ZZ 0.00000 0.00000 0.00006 -0.00001 0.00009 169 4XY 0.00004 0.00000 0.00015 -0.00002 -0.00030 170 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 -0.00001 0.00002 -0.00004 173 2S 0.00000 0.00000 0.00010 -0.00037 0.00053 174 2PX 0.00000 0.00000 -0.00079 0.00056 -0.00028 175 2PY 0.00000 0.00000 -0.00063 0.00113 0.00149 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S -0.00020 0.00000 0.00027 -0.00173 0.00337 178 3PX -0.00023 0.00000 -0.00482 0.00231 -0.00015 179 3PY 0.00012 0.00000 -0.00384 0.00514 0.00548 180 3PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 -0.00015 0.00011 -0.00007 182 4YY 0.00000 0.00000 0.00009 -0.00006 -0.00007 183 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00001 184 4XY 0.00000 0.00000 -0.00005 0.00009 0.00012 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00004 0.00002 0.00049 188 2S 0.00048 0.00000 0.00041 0.00055 0.00758 189 17 H 1S 0.02134 0.00000 0.04238 0.03312 0.01426 190 2S 0.01241 0.00000 0.01801 0.02827 0.00608 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 -0.00006 -0.00011 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00001 0.00001 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 -0.00008 -0.00007 -0.00005 101 102 103 104 105 101 3PZ 0.14477 102 4XX 0.00000 0.00145 103 4YY 0.00000 -0.00023 0.00104 104 4ZZ 0.00000 -0.00001 0.00007 0.00093 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00151 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 109 2S 0.00000 -0.00064 0.00365 -0.00037 0.00001 110 2PX 0.00000 0.00000 0.00001 0.00000 0.00218 111 2PY 0.00000 -0.00163 0.00269 -0.00085 0.00004 112 2PZ 0.03368 0.00000 0.00000 0.00000 0.00000 113 3S 0.00000 -0.00217 0.00433 -0.00051 -0.00001 114 3PX 0.00000 0.00000 0.00001 0.00000 0.00029 115 3PY 0.00000 -0.00072 0.00031 -0.00027 0.00000 116 3PZ 0.05372 0.00000 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00003 -0.00004 0.00001 0.00000 118 4YY 0.00000 -0.00001 -0.00003 -0.00007 0.00000 119 4ZZ 0.00000 0.00001 -0.00006 0.00002 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 121 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00130 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2S 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PX 0.00000 0.00001 0.00002 0.00000 0.00006 126 2PY 0.00000 0.00001 0.00003 0.00000 0.00007 127 2PZ -0.00153 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00012 -0.00004 0.00000 0.00020 129 3PX 0.00000 0.00018 -0.00013 0.00002 0.00009 130 3PY 0.00000 -0.00001 0.00010 -0.00004 0.00019 131 3PZ -0.00651 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00016 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ -0.00151 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 -0.00004 0.00004 0.00002 -0.00001 144 3PX 0.00000 0.00010 -0.00004 0.00002 -0.00001 145 3PY 0.00000 -0.00013 0.00006 0.00001 0.00002 146 3PZ -0.00791 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00002 159 2PX 0.00000 0.00000 0.00002 0.00000 0.00003 160 2PY 0.00000 0.00000 0.00002 0.00000 0.00007 161 2PZ 0.00064 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00008 -0.00014 0.00003 0.00019 163 3PX 0.00000 0.00008 -0.00012 0.00004 0.00004 164 3PY 0.00000 -0.00004 0.00003 0.00001 0.00015 165 3PZ 0.00128 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00012 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ -0.00024 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00001 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00003 -0.00002 0.00000 -0.00003 179 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 180 3PZ -0.00183 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 17 H 1S 0.00000 0.00409 -0.00092 -0.00070 0.00300 190 2S 0.00000 0.00384 -0.00174 -0.00064 0.00065 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00034 107 4YZ 0.00000 0.00069 108 9 C 1S 0.00000 0.00000 2.05306 109 2S 0.00000 0.00000 -0.01396 0.33143 110 2PX 0.00000 0.00000 0.00000 0.00000 0.42193 111 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PZ 0.00000 0.00227 0.00000 0.00000 0.00000 113 3S 0.00000 0.00000 -0.03558 0.24374 0.00000 114 3PX 0.00000 0.00000 0.00000 0.00000 0.04809 115 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PZ 0.00000 0.00146 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00137 -0.00214 0.00000 118 4YY 0.00000 0.00000 -0.00135 -0.00225 0.00000 119 4ZZ 0.00000 0.00000 -0.00092 -0.01077 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 0.00000 0.00000 -0.00045 -0.00185 124 2S 0.00000 0.00000 -0.00044 0.00968 0.02840 125 2PX 0.00000 0.00000 -0.00188 0.03012 0.05312 126 2PY 0.00000 0.00000 -0.00053 0.00804 0.02379 127 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 0.00023 0.00631 0.03884 129 3PX 0.00000 0.00000 -0.00051 0.00851 0.01031 130 3PY 0.00000 0.00000 -0.00012 0.00474 0.01204 131 3PZ -0.00003 0.00018 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.00013 0.00184 -0.00021 133 4YY 0.00000 0.00000 0.00001 -0.00031 -0.00037 134 4ZZ 0.00000 0.00000 0.00000 -0.00031 -0.00064 135 4XY 0.00000 0.00000 -0.00012 0.00150 0.00241 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 -0.00009 -0.00035 140 2PX 0.00000 0.00000 0.00000 -0.00036 -0.00102 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 -0.00003 -0.00044 -0.00333 144 3PX 0.00000 0.00000 0.00001 -0.00184 -0.00518 145 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00008 146 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00000 0.00004 0.00022 148 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 0.00000 0.00000 0.00013 0.00044 155 13 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00028 156 2S 0.00000 0.00000 0.00022 -0.00318 -0.00246 157 14 C 1S 0.00000 0.00000 0.00000 -0.00028 -0.00131 158 2S 0.00000 0.00000 -0.00031 0.00782 0.02493 159 2PX 0.00000 0.00000 -0.00118 0.02096 0.03931 160 2PY 0.00000 0.00000 -0.00054 0.00927 0.02505 161 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00044 -0.00168 0.02998 163 3PX 0.00000 0.00000 0.00023 -0.00060 0.00306 164 3PY 0.00000 0.00000 0.00009 0.00100 0.00970 165 3PZ 0.00002 0.00007 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 -0.00010 0.00179 0.00013 167 4YY 0.00000 0.00000 0.00001 -0.00050 -0.00089 168 4ZZ 0.00000 0.00000 0.00000 -0.00016 -0.00026 169 4XY 0.00000 0.00000 -0.00014 0.00198 0.00355 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 174 2PX 0.00000 0.00000 0.00000 -0.00009 -0.00042 175 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 -0.00168 178 3PX 0.00000 0.00000 0.00009 -0.00245 -0.00757 179 3PY 0.00000 0.00000 0.00002 -0.00038 -0.00106 180 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 -0.00001 0.00005 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 -0.00023 -0.00035 188 2S 0.00000 0.00000 0.00037 -0.00555 -0.00502 189 17 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00014 190 2S 0.00000 0.00000 0.00028 -0.00409 -0.00376 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PY 0.42910 112 2PZ 0.00000 0.34378 113 3S 0.00000 0.00000 0.48723 114 3PX 0.00000 0.00000 0.00000 0.06050 115 3PY 0.03579 0.00000 0.00000 0.00000 0.04428 116 3PZ 0.00000 0.12670 0.00000 0.00000 0.00000 117 4XX 0.00000 0.00000 -0.00079 0.00000 0.00000 118 4YY 0.00000 0.00000 -0.00353 0.00000 0.00000 119 4ZZ 0.00000 0.00000 -0.00727 0.00000 0.00000 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S -0.00057 0.00000 0.00068 0.00009 -0.00005 124 2S 0.00925 0.00000 0.00374 0.01035 -0.00036 125 2PX 0.02400 0.00000 0.02017 0.00039 0.00390 126 2PY -0.00018 0.00000 0.00945 0.00772 0.00144 127 2PZ 0.00000 0.01537 0.00000 0.00000 0.00000 128 3S 0.00987 0.00000 -0.01288 0.00491 -0.00402 129 3PX 0.01624 0.00000 -0.00698 -0.00033 0.00099 130 3PY 0.00093 0.00000 0.00384 0.00405 0.00352 131 3PZ 0.00000 0.02336 0.00000 0.00000 0.00000 132 4XX 0.00203 0.00000 0.00313 -0.00026 0.00073 133 4YY -0.00025 0.00000 -0.00177 -0.00005 -0.00035 134 4ZZ -0.00016 0.00000 -0.00037 -0.00043 0.00000 135 4XY -0.00003 0.00000 0.00048 0.00003 -0.00007 136 4XZ 0.00000 0.00156 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00038 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 -0.00007 -0.00026 0.00000 139 2S 0.00000 0.00000 0.00031 0.00185 0.00002 140 2PX 0.00000 0.00000 -0.00286 0.00193 0.00011 141 2PY 0.00000 0.00000 0.00001 0.00006 0.00112 142 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 143 3S -0.00003 0.00000 0.00378 0.00492 0.00005 144 3PX -0.00006 0.00000 -0.00246 0.00105 0.00004 145 3PY 0.00067 0.00000 -0.00007 0.00001 0.00323 146 3PZ 0.00000 -0.00141 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00025 0.00053 -0.00001 148 4YY 0.00000 0.00000 -0.00011 -0.00023 0.00000 149 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 -0.00006 151 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00007 0.00010 0.00004 154 2S 0.00002 0.00000 0.00087 0.00111 0.00030 155 13 H 1S -0.00045 0.00000 -0.00421 -0.00147 -0.00044 156 2S -0.00779 0.00000 -0.01801 -0.00125 -0.00436 157 14 C 1S -0.00051 0.00000 0.00004 -0.00154 0.00093 158 2S 0.00938 0.00000 0.00752 0.01358 -0.00603 159 2PX 0.02277 0.00000 0.01666 0.00120 0.01231 160 2PY 0.00189 0.00000 0.01914 0.01102 -0.00080 161 2PZ 0.00000 0.00763 0.00000 0.00000 0.00000 162 3S 0.00858 0.00000 -0.04081 -0.00585 -0.00786 163 3PX 0.01275 0.00000 -0.03601 0.00053 -0.00200 164 3PY 0.00135 0.00000 -0.00596 -0.00351 0.00111 165 3PZ 0.00000 0.01097 0.00000 0.00000 0.00000 166 4XX 0.00226 0.00000 0.00749 0.00307 0.00175 167 4YY -0.00051 0.00000 -0.00619 -0.00442 -0.00072 168 4ZZ -0.00014 0.00000 -0.00008 -0.00045 0.00035 169 4XY 0.00020 0.00000 0.00213 0.00039 -0.00031 170 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00033 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00003 -0.00006 -0.00003 173 2S 0.00000 0.00000 -0.00022 0.00177 0.00039 174 2PX -0.00002 0.00000 -0.00463 -0.00340 -0.00140 175 2PY 0.00001 0.00000 -0.00139 -0.00200 0.00071 176 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 177 3S 0.00026 0.00000 -0.00378 0.00047 0.00197 178 3PX -0.00016 0.00000 -0.02252 -0.01279 -0.00384 179 3PY 0.00059 0.00000 -0.00661 -0.00656 0.00420 180 3PZ 0.00000 -0.00101 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 -0.00039 -0.00019 -0.00020 182 4YY 0.00000 0.00000 0.00026 0.00030 0.00000 183 4ZZ 0.00000 0.00000 0.00006 -0.00001 0.00001 184 4XY 0.00000 0.00000 -0.00007 -0.00011 -0.00002 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00059 0.00000 -0.01017 -0.00505 -0.00436 188 2S -0.01030 0.00000 -0.05248 -0.01796 -0.01371 189 17 H 1S -0.00064 0.00000 -0.00265 0.00141 -0.00076 190 2S -0.00694 0.00000 -0.02259 -0.00336 -0.00199 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00001 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3PZ 0.14749 117 4XX 0.00000 0.00129 118 4YY 0.00000 -0.00019 0.00107 119 4ZZ 0.00000 0.00006 0.00008 0.00083 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00138 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 10 C 1S 0.00000 -0.00013 0.00000 0.00000 -0.00012 124 2S 0.00000 0.00196 -0.00032 -0.00030 0.00146 125 2PX 0.00000 -0.00070 -0.00044 -0.00053 0.00219 126 2PY 0.00000 0.00213 -0.00023 -0.00018 -0.00004 127 2PZ 0.02161 0.00000 0.00000 0.00000 0.00000 128 3S 0.00000 0.00250 -0.00063 -0.00053 0.00081 129 3PX 0.00000 0.00022 -0.00052 -0.00027 0.00019 130 3PY 0.00000 0.00056 -0.00035 -0.00017 0.00002 131 3PZ 0.03408 0.00000 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00010 -0.00012 -0.00003 -0.00009 133 4YY 0.00000 -0.00015 0.00003 0.00000 0.00001 134 4ZZ 0.00000 -0.00003 0.00000 0.00002 -0.00003 135 4XY 0.00000 -0.00012 0.00000 -0.00003 0.00003 136 4XZ 0.00111 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00023 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00004 0.00000 0.00000 0.00000 140 2PX 0.00000 0.00020 -0.00001 0.00000 0.00000 141 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 142 2PZ -0.00111 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00018 -0.00010 0.00001 0.00000 144 3PX 0.00000 0.00048 -0.00014 0.00001 0.00000 145 3PY 0.00000 0.00001 0.00000 0.00000 -0.00009 146 3PZ -0.00601 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 155 13 H 1S 0.00000 -0.00002 0.00007 0.00000 0.00005 156 2S 0.00000 -0.00054 0.00080 0.00007 0.00013 157 14 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00011 158 2S 0.00000 0.00145 -0.00006 -0.00022 0.00175 159 2PX 0.00000 -0.00020 -0.00046 -0.00039 0.00197 160 2PY 0.00000 0.00167 -0.00031 -0.00018 0.00009 161 2PZ 0.00921 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00173 -0.00003 -0.00026 0.00101 163 3PX 0.00000 0.00102 -0.00050 -0.00016 0.00016 164 3PY 0.00000 0.00029 -0.00025 -0.00005 -0.00004 165 3PZ 0.01276 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00007 -0.00011 -0.00002 -0.00007 167 4YY 0.00000 -0.00014 0.00003 0.00000 0.00001 168 4ZZ 0.00000 -0.00003 0.00000 0.00001 -0.00003 169 4XY 0.00000 -0.00012 0.00000 -0.00003 0.00006 170 4XZ 0.00134 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00020 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ -0.00118 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00004 0.00000 0.00001 -0.00001 178 3PX 0.00000 0.00066 -0.00006 0.00002 -0.00004 179 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 180 3PZ -0.00658 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 -0.00001 0.00006 0.00000 0.00003 188 2S 0.00000 -0.00037 0.00072 0.00011 -0.00003 189 17 H 1S 0.00000 0.00001 0.00003 0.00000 0.00010 190 2S 0.00000 0.00021 -0.00006 0.00008 0.00037 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4XZ 0.00051 122 4YZ 0.00000 0.00061 123 10 C 1S 0.00000 0.00000 2.05305 124 2S 0.00000 0.00000 -0.01382 0.32795 125 2PX 0.00000 0.00000 0.00000 0.00000 0.42516 126 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 2PZ 0.00136 0.00053 0.00000 0.00000 0.00000 128 3S 0.00000 0.00000 -0.03346 0.22535 0.00000 129 3PX 0.00000 0.00000 0.00000 0.00000 0.08944 130 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 3PZ 0.00098 0.00041 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.00133 -0.00252 0.00000 133 4YY 0.00000 0.00000 -0.00164 0.00225 0.00000 134 4ZZ 0.00000 0.00000 -0.00088 -0.01153 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ -0.00005 -0.00005 0.00000 0.00000 0.00000 137 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 0.00000 0.00000 -0.00064 -0.00227 139 2S 0.00000 0.00000 -0.00063 0.01268 0.03337 140 2PX 0.00000 0.00000 -0.00231 0.03318 0.04760 141 2PY 0.00000 0.00000 -0.00083 0.01225 0.02939 142 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 0.00117 0.00157 0.01440 144 3PX 0.00000 0.00000 -0.00033 0.01309 0.00340 145 3PY 0.00000 0.00000 -0.00115 0.00866 0.01398 146 3PZ 0.00025 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 -0.00012 0.00159 -0.00092 148 4YY 0.00000 0.00000 0.00001 -0.00044 -0.00058 149 4ZZ 0.00000 0.00000 0.00000 -0.00036 -0.00057 150 4XY 0.00000 0.00000 -0.00017 0.00172 0.00223 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00074 154 2S 0.00000 0.00000 0.00026 -0.00367 -0.01043 155 13 H 1S 0.00000 0.00000 -0.00200 0.03155 0.00002 156 2S 0.00000 0.00000 -0.00132 0.01289 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 -0.00007 -0.00027 159 2PX 0.00000 0.00000 0.00000 -0.00020 -0.00079 160 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 161 2PZ 0.00068 0.00018 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00008 -0.00136 -0.00678 163 3PX 0.00000 0.00000 0.00001 0.00008 0.00032 164 3PY 0.00000 0.00000 0.00000 0.00000 -0.00034 165 3PZ 0.00047 0.00014 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00002 0.00011 167 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ -0.00009 -0.00005 0.00000 0.00000 0.00000 171 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00003 178 3PX 0.00000 0.00000 0.00000 0.00001 0.00009 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00015 0.00001 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00002 188 2S 0.00000 0.00000 0.00000 -0.00015 -0.00052 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00013 0.00031 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PY 0.42532 127 2PZ 0.00000 0.32645 128 3S 0.00000 0.00000 0.30502 129 3PX 0.00000 0.00000 0.00000 0.07308 130 3PY 0.07613 0.00000 0.00000 0.00000 0.05291 131 3PZ 0.00000 0.12837 0.00000 0.00000 0.00000 132 4XX 0.00000 0.00000 -0.00221 0.00000 0.00000 133 4YY 0.00000 0.00000 0.00246 0.00000 0.00000 134 4ZZ 0.00000 0.00000 -0.00775 0.00000 0.00000 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S -0.00085 0.00000 0.00105 -0.00164 0.00035 139 2S 0.01197 0.00000 0.00173 0.01812 0.00269 140 2PX 0.02829 0.00000 0.02331 0.00483 0.00440 141 2PY 0.00062 0.00000 0.00731 0.01354 -0.00218 142 2PZ 0.00000 0.02658 0.00000 0.00000 0.00000 143 3S 0.00967 0.00000 -0.04235 -0.00182 -0.00242 144 3PX 0.00475 0.00000 0.00065 -0.00070 -0.00186 145 3PY -0.00151 0.00000 0.00644 0.00922 -0.00125 146 3PZ 0.00000 0.03801 0.00000 0.00000 0.00000 147 4XX 0.00256 0.00000 0.00164 -0.00034 0.00097 148 4YY -0.00043 0.00000 -0.00053 -0.00051 -0.00063 149 4ZZ -0.00026 0.00000 -0.00032 -0.00042 -0.00011 150 4XY -0.00004 0.00000 0.00079 0.00012 0.00004 151 4XZ 0.00000 0.00163 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00058 0.00000 0.00000 0.00000 153 12 H 1S -0.00001 0.00000 -0.00317 -0.00213 0.00004 154 2S -0.00008 0.00000 -0.01021 -0.01211 0.00012 155 13 H 1S 0.09937 0.00000 0.03763 -0.00001 0.04619 156 2S 0.06163 0.00000 0.01639 0.00002 0.04088 157 14 C 1S 0.00000 0.00000 0.00000 0.00008 0.00001 158 2S 0.00000 0.00000 -0.00094 -0.00139 -0.00003 159 2PX 0.00000 0.00000 -0.00675 -0.00162 0.00030 160 2PY -0.00002 0.00000 0.00002 -0.00017 -0.00043 161 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 162 3S -0.00007 0.00000 -0.00841 -0.00664 0.00002 163 3PX -0.00001 0.00000 -0.00176 0.00621 0.00012 164 3PY -0.00032 0.00000 -0.00018 -0.00044 -0.00146 165 3PZ 0.00000 0.00022 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00032 0.00012 0.00000 167 4YY 0.00000 0.00000 -0.00015 -0.00002 0.00000 168 4ZZ 0.00000 0.00000 -0.00004 -0.00002 0.00000 169 4XY 0.00000 0.00000 -0.00002 -0.00003 -0.00011 170 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00001 -0.00005 0.00001 174 2PX 0.00000 0.00000 0.00010 0.00011 0.00002 175 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00007 0.00025 0.00002 178 3PX 0.00000 0.00000 0.00122 0.00151 0.00014 179 3PY 0.00000 0.00000 0.00001 -0.00016 0.00005 180 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00001 -0.00001 0.00000 182 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00001 0.00000 -0.00042 0.00074 -0.00033 188 2S 0.00008 0.00000 -0.00143 0.00242 -0.00091 189 17 H 1S 0.00000 0.00000 0.00011 0.00024 0.00005 190 2S 0.00023 0.00000 0.00150 0.00273 0.00088 191 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 192 2S 0.00000 0.00000 0.00004 0.00009 0.00003 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 3PZ 0.15803 132 4XX 0.00000 0.00125 133 4YY 0.00000 -0.00033 0.00188 134 4ZZ 0.00000 0.00010 -0.00003 0.00093 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00105 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 C 1S 0.00000 -0.00012 0.00001 0.00000 -0.00017 139 2S 0.00000 0.00149 -0.00039 -0.00036 0.00174 140 2PX 0.00000 -0.00147 0.00004 -0.00065 0.00260 141 2PY 0.00000 0.00199 -0.00039 -0.00020 -0.00002 142 2PZ 0.03891 0.00000 0.00000 0.00000 0.00000 143 3S 0.00000 0.00175 -0.00065 -0.00033 0.00062 144 3PX 0.00000 -0.00075 0.00022 -0.00040 0.00011 145 3PY 0.00000 0.00088 -0.00072 -0.00021 -0.00006 146 3PZ 0.06179 0.00000 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00018 -0.00024 -0.00003 -0.00012 148 4YY 0.00000 -0.00017 0.00005 0.00000 0.00000 149 4ZZ 0.00000 -0.00003 0.00000 0.00002 -0.00003 150 4XY 0.00000 -0.00016 0.00002 -0.00004 0.00004 151 4XZ 0.00105 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00044 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00014 -0.00001 0.00000 -0.00001 154 2S 0.00000 0.00089 -0.00036 0.00008 -0.00006 155 13 H 1S 0.00000 -0.00124 0.00756 -0.00071 0.00000 156 2S 0.00000 -0.00344 0.00653 -0.00071 0.00000 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00003 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00010 -0.00001 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00019 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00022 -0.00009 0.00004 0.00002 163 3PX 0.00000 0.00023 -0.00010 0.00000 0.00001 164 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 165 3PZ 0.00047 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00019 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ -0.00023 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 -0.00018 0.00012 0.00000 -0.00002 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00001 -0.00002 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4XZ 0.00077 137 4YZ 0.00000 0.00023 138 11 C 1S 0.00000 0.00000 2.05297 139 2S 0.00000 0.00000 -0.01374 0.32703 140 2PX 0.00000 0.00000 0.00000 0.00000 0.42786 141 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PZ 0.00171 0.00056 0.00000 0.00000 0.00000 143 3S 0.00000 0.00000 -0.03373 0.22762 0.00000 144 3PX 0.00000 0.00000 0.00000 0.00000 0.06986 145 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PZ 0.00120 0.00033 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 -0.00158 0.00152 0.00000 148 4YY 0.00000 0.00000 -0.00140 -0.00171 0.00000 149 4ZZ 0.00000 0.00000 -0.00088 -0.01147 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 152 4YZ -0.00003 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00000 -0.00201 0.03182 0.07713 154 2S 0.00000 0.00000 -0.00139 0.01368 0.04863 155 13 H 1S 0.00000 0.00000 0.00000 -0.00021 -0.00022 156 2S 0.00000 0.00000 0.00026 -0.00372 -0.00300 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00005 0.00017 163 3PX 0.00000 0.00000 0.00000 0.00001 0.00008 164 3PY 0.00000 0.00000 0.00000 0.00001 0.00005 165 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 191 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 192 2S 0.00000 0.00000 0.00002 -0.00039 -0.00011 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2PY 0.41812 142 2PZ 0.00000 0.33454 143 3S 0.00000 0.00000 0.35150 144 3PX 0.00000 0.00000 0.00000 0.05301 145 3PY 0.09452 0.00000 0.00000 0.00000 0.07875 146 3PZ 0.00000 0.13111 0.00000 0.00000 0.00000 147 4XX 0.00000 0.00000 0.00020 0.00000 0.00000 148 4YY 0.00000 0.00000 0.00008 0.00000 0.00000 149 4ZZ 0.00000 0.00000 -0.00797 0.00000 0.00000 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.02227 0.00000 0.03673 0.03592 0.01053 154 2S 0.01325 0.00000 0.02066 0.03041 0.00941 155 13 H 1S -0.00051 0.00000 -0.00305 -0.00026 -0.00135 156 2S -0.00692 0.00000 -0.00833 -0.00197 -0.00889 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00001 0.00003 0.00002 159 2PX 0.00000 0.00000 0.00016 0.00031 0.00005 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00001 0.00000 0.00050 0.00115 0.00026 163 3PX -0.00002 0.00000 0.00065 0.00057 0.00004 164 3PY 0.00000 0.00000 0.00008 0.00018 -0.00005 165 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 178 3PX 0.00000 0.00000 -0.00002 -0.00006 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00010 -0.00010 -0.00010 189 17 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 190 2S 0.00000 0.00000 0.00011 0.00015 -0.00003 191 18 H 1S -0.00001 0.00000 -0.00051 -0.00042 0.00010 192 2S -0.00109 0.00000 -0.00337 -0.00075 -0.00160 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 -0.00008 0.00002 -0.00012 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00001 0.00000 0.00000 146 147 148 149 150 146 3PZ 0.16022 147 4XX 0.00000 0.00138 148 4YY 0.00000 -0.00025 0.00121 149 4ZZ 0.00000 0.00000 0.00007 0.00093 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00143 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 12 H 1S 0.00000 0.00403 -0.00094 -0.00071 0.00316 154 2S 0.00000 0.00386 -0.00158 -0.00074 0.00071 155 13 H 1S 0.00000 -0.00003 0.00010 0.00000 0.00005 156 2S 0.00000 -0.00060 0.00097 0.00008 0.00011 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00008 -0.00005 0.00000 -0.00006 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4XZ 0.00039 152 4YZ 0.00000 0.00057 153 12 H 1S 0.00000 0.00000 0.21691 154 2S 0.00000 0.00000 0.11024 0.15020 155 13 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21660 156 2S 0.00000 0.00000 -0.00078 -0.00308 0.10940 157 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 160 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S 0.00000 0.00000 0.00000 -0.00006 -0.00058 163 3PX 0.00000 0.00000 0.00000 -0.00004 -0.00015 164 3PY 0.00000 0.00000 0.00000 0.00000 -0.00017 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 182 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 183 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00001 0.00074 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00002 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00056 0.00000 192 2S 0.00000 0.00000 0.00056 0.00516 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 2S 0.14839 157 14 C 1S 0.00001 2.05385 158 2S -0.00042 -0.01603 0.35830 159 2PX -0.00120 0.00000 0.00000 0.42890 160 2PY 0.00027 0.00000 0.00000 0.00000 0.43362 161 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 3S -0.00241 -0.02661 0.21671 0.00000 0.00000 163 3PX -0.00064 0.00000 0.00000 0.04326 0.00000 164 3PY -0.00049 0.00000 0.00000 0.00000 0.05865 165 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XX -0.00015 -0.00126 -0.00175 0.00000 0.00000 167 4YY 0.00009 -0.00143 -0.00191 0.00000 0.00000 168 4ZZ 0.00000 -0.00081 -0.01373 0.00000 0.00000 169 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00000 -0.00028 -0.00178 -0.00037 173 2S 0.00000 -0.00018 0.00473 0.02697 0.00541 174 2PX 0.00001 -0.00164 0.03819 0.06967 0.02345 175 2PY 0.00000 -0.00029 0.00806 0.02292 0.00031 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 177 3S 0.00002 0.00000 -0.01803 -0.00304 0.00118 178 3PX 0.00011 -0.00677 0.05243 0.03037 0.01714 179 3PY -0.00007 -0.00112 0.01127 0.01502 -0.00280 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 -0.00062 0.00596 0.00516 0.00433 182 4YY 0.00000 0.00002 -0.00008 0.00090 0.00005 183 4ZZ 0.00000 0.00001 -0.00054 -0.00033 -0.00014 184 4XY 0.00000 -0.00032 0.00186 0.00303 0.00041 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00086 -0.00177 0.02980 0.00100 0.09178 188 2S 0.00771 -0.00067 0.00686 0.00026 0.06212 189 17 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00003 190 2S -0.00014 0.00003 -0.00084 -0.00005 -0.00185 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 2PZ 0.26681 162 3S 0.00000 0.28542 163 3PX 0.00000 0.00000 0.05978 164 3PY 0.00000 0.00000 0.00000 0.05099 165 3PZ 0.08778 0.00000 0.00000 0.00000 0.08927 166 4XX 0.00000 -0.00847 0.00000 0.00000 0.00000 167 4YY 0.00000 0.00643 0.00000 0.00000 0.00000 168 4ZZ 0.00000 -0.00675 0.00000 0.00000 0.00000 169 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S 0.00000 0.00142 -0.00024 0.00010 0.00000 173 2S 0.00000 -0.02429 -0.00084 -0.00295 0.00000 174 2PX 0.00000 0.01624 -0.00203 0.00245 0.00000 175 2PY 0.00000 -0.00291 0.01323 0.01344 0.00000 176 2PZ 0.02998 0.00000 0.00000 0.00000 0.03043 177 3S 0.00000 -0.06891 -0.01667 -0.00268 0.00000 178 3PX 0.00000 0.03130 0.00135 0.00419 0.00000 179 3PY 0.00000 -0.00817 0.02098 0.02977 0.00000 180 3PZ 0.05835 0.00000 0.00000 0.00000 0.06505 181 4XX 0.00000 0.00431 -0.00115 0.00080 0.00000 182 4YY 0.00000 -0.00025 0.00256 -0.00048 0.00000 183 4ZZ 0.00000 -0.00054 0.00067 0.00004 0.00000 184 4XY 0.00000 0.00017 0.00008 0.00073 0.00000 185 4XZ 0.00486 0.00000 0.00000 0.00000 0.00191 186 4YZ 0.00084 0.00000 0.00000 0.00000 0.00033 187 16 H 1S 0.00000 0.05257 0.00253 0.02748 0.00000 188 2S 0.00000 0.05141 0.00290 0.01226 0.00000 189 17 H 1S 0.00000 -0.00051 -0.00006 -0.00104 0.00000 190 2S 0.00000 -0.00216 0.00028 -0.00226 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4XX 0.00339 167 4YY -0.00101 0.00398 168 4ZZ -0.00002 0.00016 0.00135 169 4XY 0.00000 0.00000 0.00000 0.00332 170 4XZ 0.00000 0.00000 0.00000 0.00000 0.00191 171 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 15 O 1S -0.00051 0.00003 0.00000 -0.00031 0.00000 173 2S 0.00582 -0.00088 -0.00049 0.00303 0.00000 174 2PX -0.00276 -0.00030 -0.00101 0.00603 0.00000 175 2PY 0.00675 0.00079 -0.00014 0.00096 0.00000 176 2PZ 0.00000 0.00000 0.00000 0.00000 0.00466 177 3S 0.00716 -0.00071 -0.00116 0.00177 0.00000 178 3PX -0.00323 0.00096 -0.00288 0.00133 0.00000 179 3PY 0.00648 -0.00204 -0.00031 0.00321 0.00000 180 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449 181 4XX -0.00021 -0.00011 -0.00018 0.00032 0.00000 182 4YY 0.00010 -0.00004 0.00001 0.00004 0.00000 183 4ZZ -0.00001 0.00000 0.00004 -0.00004 0.00000 184 4XY 0.00026 0.00004 -0.00007 0.00003 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00048 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 187 16 H 1S -0.00197 0.00939 -0.00055 0.00060 0.00000 188 2S -0.00745 0.01162 -0.00022 0.00024 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S -0.00005 0.00021 0.00000 -0.00003 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4YZ 0.00032 172 15 O 1S 0.00000 2.07847 173 2S 0.00000 -0.04275 0.51002 174 2PX 0.00000 0.00000 0.00000 0.64587 175 2PY 0.00000 0.00000 0.00000 0.00000 0.79600 176 2PZ 0.00073 0.00000 0.00000 0.00000 0.00000 177 3S 0.00000 -0.03995 0.44229 0.00000 0.00000 178 3PX 0.00000 0.00000 0.00000 0.18073 0.00000 179 3PY 0.00000 0.00000 0.00000 0.00000 0.25925 180 3PZ 0.00063 0.00000 0.00000 0.00000 0.00000 181 4XX 0.00000 -0.00036 -0.00538 0.00000 0.00000 182 4YY 0.00000 -0.00038 -0.00569 0.00000 0.00000 183 4ZZ 0.00000 -0.00047 -0.00284 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 186 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 0.00000 -0.00007 0.00000 -0.00045 188 2S 0.00000 0.00004 -0.00120 0.00015 -0.01205 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 -0.00003 0.00035 0.00013 0.00161 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2PZ 0.54887 177 3S 0.00000 0.74314 178 3PX 0.00000 0.00000 0.20741 179 3PY 0.00000 0.00000 0.00000 0.34158 180 3PZ 0.17659 0.00000 0.00000 0.00000 0.22739 181 4XX 0.00000 -0.01538 0.00000 0.00000 0.00000 182 4YY 0.00000 -0.01027 0.00000 0.00000 0.00000 183 4ZZ 0.00000 -0.00354 0.00000 0.00000 0.00000 184 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S 0.00000 -0.00039 0.00098 -0.00915 0.00000 188 2S 0.00000 0.00487 0.00475 -0.04482 0.00000 189 17 H 1S 0.00000 -0.00001 0.00006 -0.00014 0.00000 190 2S 0.00000 0.00364 0.00140 0.00819 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4XX 0.00299 182 4YY -0.00007 0.00115 183 4ZZ -0.00004 0.00012 0.00027 184 4XY 0.00000 0.00000 0.00000 0.00142 185 4XZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00003 0.00003 0.00000 0.00003 0.00000 188 2S -0.00037 -0.00024 -0.00003 -0.00028 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S -0.00006 -0.00010 -0.00003 0.00007 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 4YZ 0.00032 187 16 H 1S 0.00000 0.22283 188 2S 0.00000 0.13093 0.22771 189 17 H 1S 0.00000 0.00000 0.00000 0.21416 190 2S 0.00000 0.00003 0.00067 0.10019 0.14122 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 191 192 193 194 195 191 18 H 1S 0.21704 192 2S 0.11106 0.15339 193 19 H 1S -0.00001 -0.00083 0.21708 194 2S -0.00087 -0.00366 0.11016 0.14656 195 20 H 1S 0.00000 0.00000 -0.00001 -0.00075 0.21692 196 2S 0.00000 -0.00017 -0.00075 -0.00322 0.10999 196 196 2S 0.14630 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.71048 3 2PX 0.76078 4 2PY 0.75385 5 2PZ 0.56231 6 3S 0.52476 7 3PX 0.16766 8 3PY 0.23002 9 3PZ 0.42664 10 4XX 0.00072 11 4YY 0.01477 12 4ZZ -0.02445 13 4XY 0.01066 14 4XZ 0.00609 15 4YZ 0.00201 16 2 C 1S 1.99191 17 2S 0.71195 18 2PX 0.75075 19 2PY 0.76651 20 2PZ 0.55513 21 3S 0.52480 22 3PX 0.20481 23 3PY 0.19232 24 3PZ 0.42120 25 4XX 0.00882 26 4YY 0.00311 27 4ZZ -0.02449 28 4XY 0.01411 29 4XZ 0.00303 30 4YZ 0.00530 31 3 C 1S 1.99190 32 2S 0.70978 33 2PX 0.74360 34 2PY 0.76842 35 2PZ 0.56806 36 3S 0.52575 37 3PX 0.24744 38 3PY 0.19400 39 3PZ 0.43280 40 4XX 0.00965 41 4YY 0.00281 42 4ZZ -0.02445 43 4XY 0.01415 44 4XZ 0.00246 45 4YZ 0.00555 46 4 C 1S 1.99195 47 2S 0.71636 48 2PX 0.75938 49 2PY 0.76512 50 2PZ 0.56125 51 3S 0.46593 52 3PX 0.10405 53 3PY 0.09643 54 3PZ 0.38691 55 4XX 0.00233 56 4YY 0.00335 57 4ZZ -0.02362 58 4XY 0.01375 59 4XZ 0.00557 60 4YZ 0.00620 61 5 C 1S 1.99194 62 2S 0.71338 63 2PX 0.75668 64 2PY 0.76424 65 2PZ 0.57293 66 3S 0.46823 67 3PX 0.09775 68 3PY 0.09525 69 3PZ 0.39732 70 4XX 0.00261 71 4YY 0.00342 72 4ZZ -0.02365 73 4XY 0.01398 74 4XZ 0.00510 75 4YZ 0.00612 76 6 C 1S 1.99191 77 2S 0.71137 78 2PX 0.76425 79 2PY 0.75144 80 2PZ 0.56038 81 3S 0.52544 82 3PX 0.20667 83 3PY 0.23222 84 3PZ 0.42524 85 4XX 0.01081 86 4YY 0.00312 87 4ZZ -0.02448 88 4XY 0.01260 89 4XZ 0.00335 90 4YZ 0.00489 91 7 H 1S 0.53195 92 2S 0.32625 93 8 C 1S 1.99197 94 2S 0.71259 95 2PX 0.76250 96 2PY 0.77140 97 2PZ 0.53824 98 3S 0.56632 99 3PX 0.23591 100 3PY 0.24560 101 3PZ 0.40021 102 4XX 0.01084 103 4YY 0.00316 104 4ZZ -0.02470 105 4XY 0.01326 106 4XZ 0.00272 107 4YZ 0.00580 108 9 C 1S 1.99193 109 2S 0.71172 110 2PX 0.74748 111 2PY 0.76552 112 2PZ 0.58705 113 3S 0.48598 114 3PX 0.11861 115 3PY 0.07453 116 3PZ 0.41916 117 4XX 0.00304 118 4YY 0.00190 119 4ZZ -0.02310 120 4XY 0.01409 121 4XZ 0.00436 122 4YZ 0.00524 123 10 C 1S 1.99193 124 2S 0.71015 125 2PX 0.76524 126 2PY 0.75358 127 2PZ 0.55752 128 3S 0.53411 129 3PX 0.20211 130 3PY 0.22928 131 3PZ 0.42854 132 4XX 0.00154 133 4YY 0.01458 134 4ZZ -0.02468 135 4XY 0.01039 136 4XZ 0.00659 137 4YZ 0.00191 138 11 C 1S 1.99191 139 2S 0.70904 140 2PX 0.76172 141 2PY 0.75065 142 2PZ 0.56833 143 3S 0.53081 144 3PX 0.21769 145 3PY 0.22282 146 3PZ 0.43161 147 4XX 0.01090 148 4YY 0.00327 149 4ZZ -0.02457 150 4XY 0.01272 151 4XZ 0.00329 152 4YZ 0.00479 153 12 H 1S 0.53230 154 2S 0.33040 155 13 H 1S 0.53155 156 2S 0.33017 157 14 C 1S 1.99200 158 2S 0.73124 159 2PX 0.74618 160 2PY 0.75089 161 2PZ 0.46720 162 3S 0.46712 163 3PX 0.10293 164 3PY 0.19985 165 3PZ 0.30112 166 4XX 0.01672 167 4YY 0.01422 168 4ZZ -0.02747 169 4XY 0.02795 170 4XZ 0.01471 171 4YZ 0.00243 172 15 O 1S 1.99255 173 2S 0.91317 174 2PX 0.96497 175 2PY 1.10676 176 2PZ 0.78980 177 3S 1.02256 178 3PX 0.47292 179 3PY 0.62441 180 3PZ 0.52280 181 4XX -0.00093 182 4YY -0.01210 183 4ZZ -0.00734 184 4XY 0.00742 185 4XZ 0.00913 186 4YZ 0.00162 187 16 H 1S 0.53627 188 2S 0.36216 189 17 H 1S 0.52651 190 2S 0.30923 191 18 H 1S 0.53249 192 2S 0.33164 193 19 H 1S 0.53278 194 2S 0.32949 195 20 H 1S 0.53258 196 2S 0.32950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900908 0.493053 -0.020389 -0.037725 -0.005396 0.522848 2 C 0.493053 4.896478 0.518494 -0.003831 -0.038519 -0.020760 3 C -0.020389 0.518494 5.094842 0.450560 -0.032012 -0.067653 4 C -0.037725 -0.003831 0.450560 4.685546 0.486590 -0.032996 5 C -0.005396 -0.038519 -0.032012 0.486590 4.770518 0.442073 6 C 0.522848 -0.020760 -0.067653 -0.032996 0.442073 5.076001 7 H -0.044424 0.004433 0.000480 0.004445 -0.040512 0.356479 8 C 0.008422 -0.000622 0.014738 -0.036142 0.374514 -0.079685 9 C -0.000308 0.000053 -0.000630 -0.027745 -0.009603 0.007346 10 C 0.000037 -0.000369 0.008703 -0.011961 -0.038058 -0.000026 11 C -0.000619 0.008083 -0.089575 0.448185 -0.026320 0.013930 12 H 0.000011 0.000182 -0.008203 -0.039564 0.004504 -0.000170 13 H 0.000000 0.000003 -0.000169 0.002394 0.000720 0.000010 14 C 0.000002 0.000000 0.000001 0.000707 0.006296 -0.000256 15 O 0.000000 0.000000 0.000000 0.000005 0.001136 -0.000015 16 H 0.000000 0.000000 0.000000 -0.000034 0.000102 0.000000 17 H 0.000123 0.000014 -0.000148 0.003997 -0.039167 -0.006850 18 H 0.004444 -0.044750 0.355425 -0.041302 0.004712 0.000466 19 H -0.040593 0.358117 -0.036706 0.002825 0.000946 0.004182 20 H 0.357803 -0.040783 0.004163 0.000991 0.002779 -0.035733 7 8 9 10 11 12 1 C -0.044424 0.008422 -0.000308 0.000037 -0.000619 0.000011 2 C 0.004433 -0.000622 0.000053 -0.000369 0.008083 0.000182 3 C 0.000480 0.014738 -0.000630 0.008703 -0.089575 -0.008203 4 C 0.004445 -0.036142 -0.027745 -0.011961 0.448185 -0.039564 5 C -0.040512 0.374514 -0.009603 -0.038058 -0.026320 0.004504 6 C 0.356479 -0.079685 0.007346 -0.000026 0.013930 -0.000170 7 H 0.584792 -0.007775 0.000219 0.000013 -0.000169 0.000002 8 C -0.007775 5.297270 0.451420 -0.055479 -0.070385 0.000584 9 C 0.000219 0.451420 5.073215 0.451925 -0.006428 0.003060 10 C 0.000013 -0.055479 0.451925 5.050243 0.490758 -0.041663 11 C -0.000169 -0.070385 -0.006428 0.490758 5.114360 0.354849 12 H 0.000002 0.000584 0.003060 -0.041663 0.354849 0.587602 13 H 0.000000 0.005813 -0.043295 0.351233 -0.037493 -0.004683 14 C -0.000003 -0.027706 0.258843 -0.031436 0.004110 -0.000114 15 O 0.000001 0.004151 -0.080971 0.003163 -0.000088 0.000000 16 H 0.000000 0.009647 -0.124907 -0.000633 -0.000102 0.000007 17 H 0.005601 0.347436 -0.044691 0.006161 0.000229 0.000020 18 H 0.000019 -0.000177 0.000015 0.000173 -0.008170 0.006281 19 H -0.000179 0.000010 -0.000001 0.000003 -0.000184 -0.000010 20 H -0.005222 -0.000214 0.000003 0.000000 0.000010 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000002 0.000000 0.000000 0.000123 0.004444 2 C 0.000003 0.000000 0.000000 0.000000 0.000014 -0.044750 3 C -0.000169 0.000001 0.000000 0.000000 -0.000148 0.355425 4 C 0.002394 0.000707 0.000005 -0.000034 0.003997 -0.041302 5 C 0.000720 0.006296 0.001136 0.000102 -0.039167 0.004712 6 C 0.000010 -0.000256 -0.000015 0.000000 -0.006850 0.000466 7 H 0.000000 -0.000003 0.000001 0.000000 0.005601 0.000019 8 C 0.005813 -0.027706 0.004151 0.009647 0.347436 -0.000177 9 C -0.043295 0.258843 -0.080971 -0.124907 -0.044691 0.000015 10 C 0.351233 -0.031436 0.003163 -0.000633 0.006161 0.000173 11 C -0.037493 0.004110 -0.000088 -0.000102 0.000229 -0.008170 12 H -0.004683 -0.000114 0.000000 0.000007 0.000020 0.006281 13 H 0.583801 -0.005832 0.000065 0.009310 -0.000147 -0.000012 14 C -0.005832 4.707648 0.552997 0.350190 -0.008357 0.000000 15 O 0.000065 0.552997 7.970433 -0.058237 0.015080 0.000000 16 H 0.009310 0.350190 -0.058237 0.712396 0.000692 0.000000 17 H -0.000147 -0.008357 0.015080 0.000692 0.555755 0.000002 18 H -0.000012 0.000000 0.000000 0.000000 0.000002 0.592553 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.005369 20 H 0.000000 0.000000 0.000000 0.000000 -0.000009 -0.000180 19 20 1 C -0.040593 0.357803 2 C 0.358117 -0.040783 3 C -0.036706 0.004163 4 C 0.002825 0.000991 5 C 0.000946 0.002779 6 C 0.004182 -0.035733 7 H -0.000179 -0.005222 8 C 0.000010 -0.000214 9 C -0.000001 0.000003 10 C 0.000003 0.000000 11 C -0.000184 0.000010 12 H -0.000010 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 O 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 -0.000009 18 H -0.005369 -0.000180 19 H 0.583954 -0.004729 20 H -0.004729 0.583199 Mulliken charges: 1 1 C -0.138196 2 C -0.129276 3 C -0.191918 4 C 0.145056 5 C 0.134699 6 C -0.179190 7 H 0.141799 8 C -0.235820 9 C 0.092482 10 C -0.182787 11 C -0.194981 12 H 0.137306 13 H 0.138282 14 C 0.192911 15 O -0.407721 16 H 0.101571 17 H 0.164261 18 H 0.135869 19 H 0.137733 20 H 0.137921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000275 2 C 0.008457 3 C -0.056049 4 C 0.145056 5 C 0.134699 6 C -0.037392 8 C -0.071559 9 C 0.092482 10 C -0.044505 11 C -0.057676 14 C 0.294482 15 O -0.407721 Electronic spatial extent (au): = 2149.7051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4705 Y= 0.6590 Z= 0.0000 Tot= 3.5325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.0797 YY= -57.8432 ZZ= -71.4476 XY= 3.6515 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9562 YY= 10.2803 ZZ= -3.3241 XY= 3.6515 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -64.1918 YYY= -2.4223 ZZZ= 0.0000 XYY= -4.1792 XXY= 25.1452 XXZ= 0.0000 XZZ= 9.6500 YZZ= -5.2957 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1568.4754 YYYY= -1228.8992 ZZZZ= -71.5358 XXXY= 447.7997 XXXZ= 0.0000 YYYX= 332.8727 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -454.6860 XXZZ= -253.2239 YYZZ= -257.1828 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 125.3290 N-N= 6.051249428531D+02 E-N=-2.368946357080D+03 KE= 4.944603885000D+02 Symmetry A' KE= 4.800908345174D+02 Symmetry A" KE= 1.436955398261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143196 29.027944 2 O -10.273103 15.883509 3 O -10.212673 15.879873 4 O -10.210367 15.880876 5 O -10.206357 15.878078 6 O -10.206051 15.879306 7 O -10.204487 15.878084 8 O -10.203840 15.881998 9 O -10.203491 15.882128 10 O -10.202861 15.876295 11 O -10.202072 15.881269 12 O -10.201975 15.886397 13 O -1.037753 2.669132 14 O -0.884736 1.484295 15 O -0.834671 1.532892 16 O -0.784973 1.599376 17 O -0.760133 1.640741 18 O -0.732195 1.649007 19 O -0.662691 1.572073 20 O -0.628248 1.549371 21 O -0.607838 1.346524 22 O -0.580839 1.601208 23 O -0.526757 1.096312 24 O -0.521871 1.387976 25 O -0.491580 1.413549 26 O -0.463679 1.478397 27 O -0.458075 1.279829 28 O -0.434277 1.828244 29 O -0.429952 1.369364 30 O -0.422040 1.454779 31 O -0.415570 1.659008 32 O -0.409806 1.097390 33 O -0.384666 1.351740 34 O -0.381380 1.468174 35 O -0.355200 1.591471 36 O -0.341773 1.450664 37 O -0.331627 1.174656 38 O -0.295278 1.110584 39 O -0.255964 1.224562 40 O -0.253685 2.207272 41 O -0.227229 1.225844 42 V -0.071097 1.526306 43 V -0.035588 1.444979 44 V 0.010021 1.514777 45 V 0.032988 1.555931 46 V 0.089622 0.952099 47 V 0.104526 0.980213 48 V 0.108734 1.692297 49 V 0.122763 1.025624 50 V 0.132434 1.157419 51 V 0.162140 1.161345 52 V 0.162924 1.162981 53 V 0.178409 1.302133 54 V 0.193115 1.185357 55 V 0.193822 1.814550 56 V 0.232802 1.773879 57 V 0.243641 1.618874 58 V 0.278103 2.019575 59 V 0.288984 1.778866 60 V 0.297682 1.487658 61 V 0.317353 1.698887 62 V 0.337792 1.764025 63 V 0.362975 2.149125 64 V 0.378678 1.981221 65 V 0.477071 2.471670 66 V 0.491314 2.300384 67 V 0.495119 1.984562 68 V 0.507544 2.185099 69 V 0.508530 2.344834 70 V 0.517754 2.010479 71 V 0.531834 1.898466 72 V 0.545354 1.618311 73 V 0.550109 2.042896 74 V 0.563324 2.175157 75 V 0.570150 2.049492 76 V 0.578362 2.263299 77 V 0.580335 1.984920 78 V 0.597131 2.266809 79 V 0.604616 2.139729 80 V 0.607150 2.114501 81 V 0.612443 2.117823 82 V 0.617473 2.018827 83 V 0.631495 2.137113 84 V 0.632634 2.337411 85 V 0.667400 2.212354 86 V 0.678463 2.185977 87 V 0.702321 3.259534 88 V 0.714610 2.201641 89 V 0.768404 2.252521 90 V 0.798226 2.480100 91 V 0.810706 2.977824 92 V 0.814733 2.568110 93 V 0.826147 2.830451 94 V 0.827214 2.254179 95 V 0.827458 2.695449 96 V 0.839200 2.770191 97 V 0.845325 2.645983 98 V 0.865921 2.552729 99 V 0.889690 2.540086 100 V 0.920745 2.762474 101 V 0.928255 2.507111 102 V 0.936396 2.589021 103 V 0.958716 2.256422 104 V 0.989874 2.528825 105 V 0.997892 3.470336 106 V 1.003389 2.358059 107 V 1.033772 2.397017 108 V 1.043422 2.332977 109 V 1.072288 2.267650 110 V 1.098538 2.369205 111 V 1.125792 2.595095 112 V 1.160903 2.602375 113 V 1.176729 2.619230 114 V 1.226981 2.380365 115 V 1.229255 2.519761 116 V 1.240232 2.389144 117 V 1.255886 2.611839 118 V 1.298548 2.662138 119 V 1.318316 2.474416 120 V 1.372571 2.724862 121 V 1.377234 2.553286 122 V 1.405243 2.566908 123 V 1.439165 2.576802 124 V 1.459027 2.642228 125 V 1.468466 2.660569 126 V 1.481986 2.764583 127 V 1.482156 2.676503 128 V 1.490621 2.692109 129 V 1.498975 2.767273 130 V 1.520892 2.853425 131 V 1.539495 2.764402 132 V 1.603769 2.758080 133 V 1.703955 2.891425 134 V 1.745039 3.164017 135 V 1.753325 2.842907 136 V 1.766416 3.211981 137 V 1.773394 3.221632 138 V 1.840252 2.984340 139 V 1.842746 3.206217 140 V 1.883846 3.237850 141 V 1.899827 3.230092 142 V 1.907631 3.270443 143 V 1.924271 3.429080 144 V 1.935874 3.468641 145 V 1.942060 3.398821 146 V 1.958952 3.107809 147 V 2.002076 3.494885 148 V 2.007885 3.484735 149 V 2.020880 3.193493 150 V 2.057590 3.457368 151 V 2.107445 3.649504 152 V 2.125271 3.610706 153 V 2.141455 3.610740 154 V 2.182350 3.407976 155 V 2.191360 3.412970 156 V 2.233819 3.486803 157 V 2.241431 3.734752 158 V 2.296217 3.733304 159 V 2.307573 3.581791 160 V 2.318484 3.572685 161 V 2.326625 3.718240 162 V 2.329162 3.589250 163 V 2.359789 3.626941 164 V 2.385021 4.230429 165 V 2.415170 3.789730 166 V 2.557695 4.075608 167 V 2.584392 3.848810 168 V 2.608283 4.240762 169 V 2.615432 3.893106 170 V 2.626194 4.320374 171 V 2.663960 4.327586 172 V 2.678132 3.968150 173 V 2.741333 4.459815 174 V 2.749362 4.308091 175 V 2.785574 4.474028 176 V 2.822108 4.550257 177 V 2.850123 4.599198 178 V 2.876508 4.706122 179 V 2.932288 4.737184 180 V 2.968526 4.903159 181 V 3.060282 4.899273 182 V 3.125016 4.996942 183 V 3.347839 5.220996 184 V 3.465502 5.341748 185 V 3.910531 10.347148 186 V 4.067842 10.220900 187 V 4.080818 10.278524 188 V 4.103569 10.260780 189 V 4.106656 10.211142 190 V 4.139468 10.224288 191 V 4.213826 10.306671 192 V 4.267664 10.161014 193 V 4.364360 10.161842 194 V 4.398317 10.139975 195 V 4.549763 10.306574 196 V 4.800491 10.508639 Total kinetic energy from orbitals= 4.944603885000D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114009/Gau-9657.EIn" output file "/scratch/webmo-13362/114009/Gau-9657.EOu" message file "/scratch/webmo-13362/114009/Gau-9657.EMs" fchk file "/scratch/webmo-13362/114009/Gau-9657.EFC" mat. el file "/scratch/webmo-13362/114009/Gau-9657.EUF" Writing Wrt12E file "/scratch/webmo-13362/114009/Gau-9657.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 19306 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C11H8O 3-formylnaphthalene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.20212 2 C 1 s Val( 2s) 0.96591 -0.10163 3 C 1 s Ryd( 3s) 0.00042 1.32265 4 C 1 s Ryd( 4s) 0.00006 3.95706 5 C 1 px Val( 2p) 1.05934 -0.00520 6 C 1 px Ryd( 3p) 0.00366 0.69065 7 C 1 py Val( 2p) 1.20130 -0.05557 8 C 1 py Ryd( 3p) 0.00521 1.11125 9 C 1 pz Val( 2p) 0.99638 -0.11123 10 C 1 pz Ryd( 3p) 0.00078 0.61477 11 C 1 dxy Ryd( 3d) 0.00079 2.37341 12 C 1 dxz Ryd( 3d) 0.00055 1.93512 13 C 1 dyz Ryd( 3d) 0.00036 1.78682 14 C 1 dx2y2 Ryd( 3d) 0.00105 2.34583 15 C 1 dz2 Ryd( 3d) 0.00074 2.24124 16 C 2 s Cor( 1s) 2.00000 -10.20440 17 C 2 s Val( 2s) 0.96620 -0.10288 18 C 2 s Ryd( 3s) 0.00041 1.32756 19 C 2 s Ryd( 4s) 0.00006 3.94918 20 C 2 px Val( 2p) 1.15631 -0.04415 21 C 2 px Ryd( 3p) 0.00472 1.00607 22 C 2 py Val( 2p) 1.10370 -0.01824 23 C 2 py Ryd( 3p) 0.00413 0.80021 24 C 2 pz Val( 2p) 0.98262 -0.11183 25 C 2 pz Ryd( 3p) 0.00076 0.61363 26 C 2 dxy Ryd( 3d) 0.00101 2.34756 27 C 2 dxz Ryd( 3d) 0.00036 1.81781 28 C 2 dyz Ryd( 3d) 0.00056 1.90223 29 C 2 dx2y2 Ryd( 3d) 0.00084 2.36901 30 C 2 dz2 Ryd( 3d) 0.00074 2.23925 31 C 3 s Cor( 1s) 2.00000 -10.20209 32 C 3 s Val( 2s) 0.95239 -0.09194 33 C 3 s Ryd( 3s) 0.00051 1.28316 34 C 3 s Ryd( 4s) 0.00007 4.01527 35 C 3 px Val( 2p) 1.15362 -0.04273 36 C 3 px Ryd( 3p) 0.00458 1.01420 37 C 3 py Val( 2p) 1.09773 -0.01798 38 C 3 py Ryd( 3p) 0.00353 0.84176 39 C 3 pz Val( 2p) 0.99652 -0.11229 40 C 3 pz Ryd( 3p) 0.00066 0.61562 41 C 3 dxy Ryd( 3d) 0.00100 2.35548 42 C 3 dxz Ryd( 3d) 0.00030 1.82209 43 C 3 dyz Ryd( 3d) 0.00057 1.90976 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.40605 45 C 3 dz2 Ryd( 3d) 0.00072 2.26268 46 C 4 s Cor( 1s) 2.00000 -10.21262 47 C 4 s Val( 2s) 0.87468 -0.05704 48 C 4 s Ryd( 3s) 0.00032 1.26791 49 C 4 s Ryd( 4s) 0.00005 4.08832 50 C 4 px Val( 2p) 1.08469 -0.01860 51 C 4 px Ryd( 3p) 0.00427 1.17015 52 C 4 py Val( 2p) 1.09296 -0.02256 53 C 4 py Ryd( 3p) 0.00438 1.19740 54 C 4 pz Val( 2p) 0.98131 -0.10682 55 C 4 pz Ryd( 3p) 0.00028 0.70068 56 C 4 dxy Ryd( 3d) 0.00077 2.49707 57 C 4 dxz Ryd( 3d) 0.00050 1.91035 58 C 4 dyz Ryd( 3d) 0.00060 1.91388 59 C 4 dx2y2 Ryd( 3d) 0.00074 2.48223 60 C 4 dz2 Ryd( 3d) 0.00050 2.33512 61 C 5 s Cor( 1s) 2.00000 -10.21034 62 C 5 s Val( 2s) 0.87192 -0.05430 63 C 5 s Ryd( 3s) 0.00032 1.28674 64 C 5 s Ryd( 4s) 0.00006 4.07108 65 C 5 px Val( 2p) 1.08441 -0.01772 66 C 5 px Ryd( 3p) 0.00442 1.17345 67 C 5 py Val( 2p) 1.09513 -0.02247 68 C 5 py Ryd( 3p) 0.00427 1.20611 69 C 5 pz Val( 2p) 1.00352 -0.10728 70 C 5 pz Ryd( 3p) 0.00026 0.70062 71 C 5 dxy Ryd( 3d) 0.00079 2.50993 72 C 5 dxz Ryd( 3d) 0.00046 1.91446 73 C 5 dyz Ryd( 3d) 0.00059 1.91605 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.48248 75 C 5 dz2 Ryd( 3d) 0.00050 2.34603 76 C 6 s Cor( 1s) 2.00000 -10.20271 77 C 6 s Val( 2s) 0.95374 -0.09180 78 C 6 s Ryd( 3s) 0.00053 1.26184 79 C 6 s Ryd( 4s) 0.00007 4.04289 80 C 6 px Val( 2p) 1.17792 -0.04690 81 C 6 px Ryd( 3p) 0.00453 1.06889 82 C 6 py Val( 2p) 1.07249 -0.01119 83 C 6 py Ryd( 3p) 0.00382 0.78836 84 C 6 pz Val( 2p) 0.98060 -0.11110 85 C 6 pz Ryd( 3p) 0.00063 0.61663 86 C 6 dxy Ryd( 3d) 0.00092 2.40064 87 C 6 dxz Ryd( 3d) 0.00047 1.83084 88 C 6 dyz Ryd( 3d) 0.00042 1.90130 89 C 6 dx2y2 Ryd( 3d) 0.00091 2.36412 90 C 6 dz2 Ryd( 3d) 0.00072 2.26458 91 H 7 s Val( 1s) 0.75511 0.09512 92 H 7 s Ryd( 2s) 0.00094 0.58312 93 C 8 s Cor( 1s) 2.00000 -10.20601 94 C 8 s Val( 2s) 0.94777 -0.08255 95 C 8 s Ryd( 3s) 0.00052 1.40698 96 C 8 s Ryd( 4s) 0.00008 3.96786 97 C 8 px Val( 2p) 1.16746 -0.04329 98 C 8 px Ryd( 3p) 0.00567 1.08965 99 C 8 py Val( 2p) 1.08974 -0.01362 100 C 8 py Ryd( 3p) 0.00378 0.84411 101 C 8 pz Val( 2p) 0.92393 -0.11031 102 C 8 pz Ryd( 3p) 0.00048 0.62000 103 C 8 dxy Ryd( 3d) 0.00093 2.38897 104 C 8 dxz Ryd( 3d) 0.00035 1.82271 105 C 8 dyz Ryd( 3d) 0.00055 1.90841 106 C 8 dx2y2 Ryd( 3d) 0.00088 2.41107 107 C 8 dz2 Ryd( 3d) 0.00070 2.29608 108 C 9 s Cor( 1s) 2.00000 -10.20388 109 C 9 s Val( 2s) 0.91783 -0.08172 110 C 9 s Ryd( 3s) 0.00076 1.11512 111 C 9 s Ryd( 4s) 0.00008 4.19090 112 C 9 px Val( 2p) 1.09411 -0.03652 113 C 9 px Ryd( 3p) 0.00515 1.19062 114 C 9 py Val( 2p) 1.10520 -0.02438 115 C 9 py Ryd( 3p) 0.00418 1.08095 116 C 9 pz Val( 2p) 1.04712 -0.11163 117 C 9 pz Ryd( 3p) 0.00069 0.68774 118 C 9 dxy Ryd( 3d) 0.00085 2.45190 119 C 9 dxz Ryd( 3d) 0.00041 1.89241 120 C 9 dyz Ryd( 3d) 0.00047 1.92761 121 C 9 dx2y2 Ryd( 3d) 0.00071 2.49725 122 C 9 dz2 Ryd( 3d) 0.00051 2.30252 123 C 10 s Cor( 1s) 2.00000 -10.20628 124 C 10 s Val( 2s) 0.95411 -0.09480 125 C 10 s Ryd( 3s) 0.00043 1.38190 126 C 10 s Ryd( 4s) 0.00006 3.94248 127 C 10 px Val( 2p) 1.05835 -0.00686 128 C 10 px Ryd( 3p) 0.00317 0.71726 129 C 10 py Val( 2p) 1.20076 -0.05981 130 C 10 py Ryd( 3p) 0.00501 1.13994 131 C 10 pz Val( 2p) 0.98390 -0.11479 132 C 10 pz Ryd( 3p) 0.00071 0.61343 133 C 10 dxy Ryd( 3d) 0.00077 2.38895 134 C 10 dxz Ryd( 3d) 0.00057 1.93189 135 C 10 dyz Ryd( 3d) 0.00033 1.78978 136 C 10 dx2y2 Ryd( 3d) 0.00103 2.36412 137 C 10 dz2 Ryd( 3d) 0.00074 2.26775 138 C 11 s Cor( 1s) 2.00000 -10.20352 139 C 11 s Val( 2s) 0.94987 -0.09094 140 C 11 s Ryd( 3s) 0.00057 1.28097 141 C 11 s Ryd( 4s) 0.00008 4.03259 142 C 11 px Val( 2p) 1.17524 -0.04762 143 C 11 px Ryd( 3p) 0.00453 1.06596 144 C 11 py Val( 2p) 1.07428 -0.01375 145 C 11 py Ryd( 3p) 0.00397 0.79454 146 C 11 pz Val( 2p) 0.99594 -0.11331 147 C 11 pz Ryd( 3p) 0.00065 0.61454 148 C 11 dxy Ryd( 3d) 0.00092 2.40324 149 C 11 dxz Ryd( 3d) 0.00047 1.83025 150 C 11 dyz Ryd( 3d) 0.00042 1.90157 151 C 11 dx2y2 Ryd( 3d) 0.00090 2.36335 152 C 11 dz2 Ryd( 3d) 0.00072 2.27593 153 H 12 s Val( 1s) 0.75670 0.09163 154 H 12 s Ryd( 2s) 0.00097 0.57981 155 H 13 s Val( 1s) 0.75668 0.08935 156 H 13 s Ryd( 2s) 0.00120 0.58718 157 C 14 s Cor( 1s) 2.00000 -10.27308 158 C 14 s Val( 2s) 0.92792 -0.13879 159 C 14 s Ryd( 3s) 0.00646 1.18557 160 C 14 s Ryd( 4s) 0.00019 3.68339 161 C 14 px Val( 2p) 0.82218 0.04231 162 C 14 px Ryd( 3p) 0.01428 0.64950 163 C 14 py Val( 2p) 1.08144 -0.04946 164 C 14 py Ryd( 3p) 0.00370 0.90599 165 C 14 pz Val( 2p) 0.74377 -0.11993 166 C 14 pz Ryd( 3p) 0.00070 0.55811 167 C 14 dxy Ryd( 3d) 0.00241 2.36164 168 C 14 dxz Ryd( 3d) 0.00168 2.06762 169 C 14 dyz Ryd( 3d) 0.00036 1.80315 170 C 14 dx2y2 Ryd( 3d) 0.00289 2.45157 171 C 14 dz2 Ryd( 3d) 0.00054 2.20878 172 O 15 s Cor( 1s) 2.00000 -19.14304 173 O 15 s Val( 2s) 1.70661 -0.67138 174 O 15 s Ryd( 3s) 0.00077 1.82631 175 O 15 s Ryd( 4s) 0.00002 3.56002 176 O 15 px Val( 2p) 1.63275 -0.27135 177 O 15 px Ryd( 3p) 0.00060 1.21129 178 O 15 py Val( 2p) 1.83094 -0.25867 179 O 15 py Ryd( 3p) 0.00242 1.15890 180 O 15 pz Val( 2p) 1.34228 -0.24031 181 O 15 pz Ryd( 3p) 0.00048 0.99732 182 O 15 dxy Ryd( 3d) 0.00378 2.27515 183 O 15 dxz Ryd( 3d) 0.00314 1.97255 184 O 15 dyz Ryd( 3d) 0.00056 1.85083 185 O 15 dx2y2 Ryd( 3d) 0.00359 2.27979 186 O 15 dz2 Ryd( 3d) 0.00119 2.06388 187 H 16 s Val( 1s) 0.85253 0.03340 188 H 16 s Ryd( 2s) 0.00309 0.64579 189 H 17 s Val( 1s) 0.74045 0.10604 190 H 17 s Ryd( 2s) 0.00209 0.60543 191 H 18 s Val( 1s) 0.75800 0.09197 192 H 18 s Ryd( 2s) 0.00098 0.58134 193 H 19 s Val( 1s) 0.75482 0.09706 194 H 19 s Ryd( 2s) 0.00075 0.57296 195 H 20 s Val( 1s) 0.75475 0.09789 196 H 20 s Ryd( 2s) 0.00074 0.57481 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23655 2.00000 4.22294 0.01362 6.23655 C 2 -0.22242 2.00000 4.20883 0.01359 6.22242 C 3 -0.21303 2.00000 4.20026 0.01277 6.21303 C 4 -0.04605 2.00000 4.03364 0.01241 6.04605 C 5 -0.06739 2.00000 4.05498 0.01241 6.06739 C 6 -0.19777 2.00000 4.18474 0.01303 6.19777 H 7 0.24396 0.00000 0.75511 0.00094 0.75604 C 8 -0.14283 2.00000 4.12890 0.01393 6.14283 C 9 -0.17806 2.00000 4.16425 0.01381 6.17806 C 10 -0.20994 2.00000 4.19712 0.01282 6.20994 C 11 -0.20854 2.00000 4.19533 0.01321 6.20854 H 12 0.24233 0.00000 0.75670 0.00097 0.75767 H 13 0.24212 0.00000 0.75668 0.00120 0.75788 C 14 0.39150 2.00000 3.57531 0.03320 5.60850 O 15 -0.52915 2.00000 6.51258 0.01657 8.52915 H 16 0.14438 0.00000 0.85253 0.00309 0.85562 H 17 0.25746 0.00000 0.74045 0.00209 0.74254 H 18 0.24103 0.00000 0.75800 0.00098 0.75897 H 19 0.24443 0.00000 0.75482 0.00075 0.75557 H 20 0.24451 0.00000 0.75475 0.00074 0.75549 ==================================================================== * Total * 0.00000 23.99998 57.80790 0.19212 82.00000 Natural Population --------------------------------------------------------- Core 23.99998 ( 99.9999% of 24) Valence 57.80790 ( 99.6688% of 58) Natural Minimal Basis 81.80788 ( 99.7657% of 82) Natural Rydberg Basis 0.19212 ( 0.2343% of 82) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.87)2p( 3.16)3p( 0.01) C 5 [core]2s( 0.87)2p( 3.18)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.23)3p( 0.01) H 7 1s( 0.76) C 8 [core]2s( 0.95)2p( 3.18)3p( 0.01) C 9 [core]2s( 0.92)2p( 3.25)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.25)3p( 0.01) H 12 1s( 0.76) H 13 1s( 0.76) C 14 [core]2s( 0.93)2p( 2.65)3s( 0.01)3p( 0.02)3d( 0.01) O 15 [core]2s( 1.71)2p( 4.81)3d( 0.01) H 16 1s( 0.85) H 17 1s( 0.74) H 18 1s( 0.76) H 19 1s( 0.75) H 20 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 74.54773 7.45227 12 20 0 9 8 9 2 2 1.88 76.48018 5.51982 12 22 0 7 5 6 3 2 1.74 77.22535 4.77465 12 23 0 6 4 6 4 2 1.73 78.70399 3.29601 12 25 0 4 2 6 5 2 1.67 79.33354 2.66646 12 26 0 3 1 6 6 2 1.55 79.33354 2.66646 12 26 0 3 1 6 7 2 1.53 79.53110 2.46890 12 27 0 2 0 6 8 2 1.52 79.53110 2.46890 12 27 0 2 0 6 9 2 1.51 79.84465 2.15535 12 27 0 2 0 6 10 2 1.42 79.84465 2.15535 12 27 0 2 0 6 11 2 1.51 79.84465 2.15535 12 27 0 2 0 6 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99998 (100.000% of 24) Valence Lewis 55.84468 ( 96.284% of 58) ================== ============================= Total Lewis 79.84465 ( 97.372% of 82) ----------------------------------------------------- Valence non-Lewis 2.02888 ( 2.474% of 82) Rydberg non-Lewis 0.12647 ( 0.154% of 82) ================== ============================= Total non-Lewis 2.15535 ( 2.628% of 82) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.98368) LP ( 1) O 15 s( 58.68%)p 0.70( 41.27%)d 0.00( 0.05%) 0.0000 0.7660 0.0093 -0.0003 0.5945 0.0006 0.2435 -0.0001 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0132 0.0128 14. (1.88164) LP ( 2) O 15 s( 0.01%)p99.99( 99.81%)d11.91( 0.18%) 0.0000 0.0099 0.0070 0.0007 -0.3896 -0.0052 0.9198 0.0120 0.0000 0.0000 -0.0306 0.0000 0.0000 0.0285 -0.0003 15. (1.98038) BD ( 1) C 1- C 2 ( 49.98%) 0.7069* C 1 s( 34.48%)p 1.90( 65.46%)d 0.00( 0.06%) 0.0000 0.5872 -0.0061 0.0007 -0.7207 -0.0276 -0.3659 0.0235 0.0000 0.0000 0.0172 0.0000 0.0000 0.0091 -0.0157 ( 50.02%) 0.7073* C 2 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.06%) 0.0000 0.5883 -0.0065 0.0007 0.6982 -0.0034 0.4055 0.0375 0.0000 0.0000 0.0153 0.0000 0.0000 0.0118 -0.0157 16. (1.98171) BD ( 1) C 1- C 6 ( 49.80%) 0.7057* C 1 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0000 0.6024 -0.0096 0.0007 0.6915 0.0310 -0.3960 0.0202 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0074 -0.0160 ( 50.20%) 0.7085* C 6 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.06%) 0.0000 0.6041 -0.0139 0.0000 -0.6693 0.0026 0.4299 0.0395 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0111 -0.0152 17. (1.73861) BD ( 2) C 1- C 6 ( 50.53%) 0.7109* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0166 0.0000 0.0124 -0.0183 0.0000 0.0000 ( 49.47%) 0.7033* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0110 0.0000 -0.0225 0.0028 0.0000 0.0000 18. (1.98337) BD ( 1) C 1- H 20 ( 62.32%) 0.7894* C 1 s( 29.13%)p 2.43( 70.80%)d 0.00( 0.07%) 0.0000 0.5395 0.0129 -0.0011 0.0121 0.0000 0.8413 -0.0108 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0223 -0.0159 ( 37.68%) 0.6138* H 20 s(100.00%) 1.0000 0.0011 19. (1.98146) BD ( 1) C 2- C 3 ( 49.76%) 0.7054* C 2 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.07%) 0.0000 0.6026 -0.0091 0.0007 -0.0452 -0.0347 -0.7954 -0.0150 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0201 -0.0160 ( 50.24%) 0.7088* C 3 s( 36.44%)p 1.74( 63.50%)d 0.00( 0.06%) 0.0000 0.6035 -0.0127 -0.0001 0.0066 -0.0346 0.7959 0.0183 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0191 -0.0152 20. (1.73407) BD ( 2) C 2- C 3 ( 49.54%) 0.7038* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0165 0.0000 0.0082 -0.0208 0.0000 0.0000 ( 50.46%) 0.7104* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0114 0.0000 0.0103 0.0196 0.0000 0.0000 21. (1.98328) BD ( 1) C 2- H 19 ( 62.32%) 0.7894* C 2 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 0.5382 0.0128 -0.0011 -0.7132 0.0104 0.4479 -0.0068 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0100 -0.0159 ( 37.68%) 0.6139* H 19 s(100.00%) 1.0000 0.0011 22. (1.97637) BD ( 1) C 3- C 4 ( 48.50%) 0.6964* C 3 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0031 0.0030 0.6700 -0.0073 -0.4515 -0.0217 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0100 -0.0162 ( 51.50%) 0.7176* C 4 s( 33.75%)p 1.96( 66.21%)d 0.00( 0.05%) 0.0000 0.5809 -0.0027 -0.0004 -0.6911 -0.0091 0.4292 -0.0151 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0070 -0.0132 23. (1.98233) BD ( 1) C 3- H 18 ( 62.17%) 0.7885* C 3 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.07%) 0.0000 0.5371 0.0130 -0.0022 -0.7413 0.0053 -0.4011 0.0118 0.0000 0.0000 0.0188 0.0000 0.0000 0.0119 -0.0158 ( 37.83%) 0.6150* H 18 s(100.00%) 1.0000 0.0017 24. (1.96741) BD ( 1) C 4- C 5 ( 49.98%) 0.7070* C 4 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0000 0.5697 0.0048 0.0002 0.7222 -0.0071 0.3916 -0.0021 0.0000 0.0000 0.0147 0.0000 0.0000 0.0095 -0.0148 ( 50.02%) 0.7072* C 5 s( 32.43%)p 2.08( 67.51%)d 0.00( 0.05%) 0.0000 0.5695 0.0045 0.0001 -0.7223 0.0062 -0.3917 0.0030 0.0000 0.0000 0.0147 0.0000 0.0000 0.0092 -0.0147 25. (1.51464) BD ( 2) C 4- C 5 ( 48.94%) 0.6995* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0047 0.0000 0.0104 0.0054 0.0000 0.0000 ( 51.06%) 0.7146* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0044 0.0000 -0.0084 -0.0067 0.0000 0.0000 26. (1.97623) BD ( 1) C 4- C 11 ( 51.45%) 0.7173* C 4 s( 33.69%)p 1.97( 66.26%)d 0.00( 0.05%) 0.0000 0.5805 -0.0027 -0.0004 -0.0170 -0.0183 -0.8136 -0.0009 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0169 -0.0133 ( 48.55%) 0.6968* C 11 s( 34.54%)p 1.89( 65.39%)d 0.00( 0.06%) 0.0000 0.5877 -0.0015 0.0033 -0.0109 -0.0229 0.8083 0.0037 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0196 -0.0160 27. (1.97622) BD ( 1) C 5- C 6 ( 51.59%) 0.7182* C 5 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.04%) 0.0000 0.5802 -0.0025 -0.0003 0.0163 0.0176 0.8139 0.0011 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0165 -0.0131 ( 48.41%) 0.6958* C 6 s( 34.47%)p 1.90( 65.47%)d 0.00( 0.07%) 0.0000 0.5871 -0.0016 0.0032 0.0103 0.0224 -0.8087 -0.0035 0.0000 0.0000 0.0024 0.0000 0.0000 -0.0198 -0.0162 28. (1.97605) BD ( 1) C 5- C 8 ( 51.33%) 0.7164* C 5 s( 33.80%)p 1.96( 66.15%)d 0.00( 0.05%) 0.0000 0.5814 -0.0025 -0.0005 0.6910 0.0091 -0.4286 0.0159 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0073 -0.0134 ( 48.67%) 0.6977* C 8 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.06%) 0.0000 0.5929 -0.0073 0.0013 -0.6676 0.0099 0.4490 0.0216 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0105 -0.0156 29. (1.98228) BD ( 1) C 6- H 7 ( 62.31%) 0.7894* C 6 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.07%) 0.0000 0.5377 0.0127 -0.0025 0.7418 -0.0122 0.3995 0.0012 0.0000 0.0000 0.0183 0.0000 0.0000 0.0127 -0.0158 ( 37.69%) 0.6139* H 7 s(100.00%) 1.0000 0.0016 30. (1.97548) BD ( 1) C 8- C 9 ( 49.11%) 0.7008* C 8 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0098 0.0014 -0.0080 0.0241 -0.8010 -0.0070 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0194 -0.0155 ( 50.89%) 0.7134* C 9 s( 35.34%)p 1.83( 64.61%)d 0.00( 0.05%) 0.0000 0.5944 -0.0053 -0.0019 0.0337 0.0168 0.8029 0.0068 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0171 -0.0139 31. (1.67683) BD ( 2) C 8- C 9 ( 45.55%) 0.6749* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0023 0.0000 -0.0104 -0.0205 0.0000 0.0000 ( 54.45%) 0.7379* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0106 0.0000 -0.0003 0.0135 0.0000 0.0000 32. (1.98070) BD ( 1) C 8- H 17 ( 63.13%) 0.7946* C 8 s( 29.07%)p 2.44( 70.86%)d 0.00( 0.07%) 0.0000 0.5390 0.0131 -0.0022 0.7436 -0.0063 0.3944 -0.0090 0.0000 0.0000 0.0177 0.0000 0.0000 0.0128 -0.0155 ( 36.87%) 0.6072* H 17 s(100.00%) 1.0000 0.0043 33. (1.97627) BD ( 1) C 9- C 10 ( 50.97%) 0.7140* C 9 s( 33.99%)p 1.94( 65.96%)d 0.00( 0.05%) 0.0000 0.5830 -0.0045 -0.0008 -0.7054 0.0050 -0.4021 -0.0182 0.0000 0.0000 0.0144 0.0000 0.0000 0.0083 -0.0140 ( 49.03%) 0.7002* C 10 s( 34.41%)p 1.90( 65.53%)d 0.00( 0.06%) 0.0000 0.5865 -0.0029 0.0027 0.7225 0.0150 0.3644 -0.0172 0.0000 0.0000 0.0170 0.0000 0.0000 0.0096 -0.0160 34. (1.98368) BD ( 1) C 9- C 14 ( 53.29%) 0.7300* C 9 s( 30.61%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0000 0.5532 0.0038 0.0026 0.7075 -0.0060 -0.4391 -0.0011 0.0000 0.0000 -0.0162 0.0000 0.0000 0.0079 -0.0125 ( 46.71%) 0.6835* C 14 s( 36.94%)p 1.71( 62.99%)d 0.00( 0.07%) 0.0000 0.6078 0.0064 -0.0035 -0.6528 -0.0016 0.4513 -0.0060 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0095 -0.0112 35. (1.98084) BD ( 1) C 10- C 11 ( 50.06%) 0.7076* C 10 s( 36.69%)p 1.72( 63.24%)d 0.00( 0.06%) 0.0000 0.6056 -0.0118 -0.0004 -0.6901 -0.0302 0.3935 -0.0221 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0069 -0.0156 ( 49.94%) 0.7067* C 11 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.06%) 0.0000 0.6041 -0.0142 -0.0001 0.6691 -0.0031 -0.4301 -0.0397 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0111 -0.0153 36. (1.74158) BD ( 2) C 10- C 11 ( 49.60%) 0.7043* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0114 0.0000 -0.0131 0.0179 0.0000 0.0000 ( 50.40%) 0.7099* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0099 0.0000 0.0222 -0.0025 0.0000 0.0000 37. (1.98208) BD ( 1) C 10- H 13 ( 62.27%) 0.7891* C 10 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.07%) 0.0000 0.5365 0.0122 -0.0018 -0.0100 -0.0075 -0.8432 0.0089 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0222 -0.0159 ( 37.73%) 0.6142* H 13 s(100.00%) 1.0000 0.0023 38. (1.98233) BD ( 1) C 11- H 12 ( 62.24%) 0.7889* C 11 s( 28.85%)p 2.46( 71.07%)d 0.00( 0.07%) 0.0000 0.5370 0.0129 -0.0024 -0.7419 0.0120 -0.4002 -0.0010 0.0000 0.0000 0.0183 0.0000 0.0000 0.0125 -0.0157 ( 37.76%) 0.6145* H 12 s(100.00%) 1.0000 0.0017 39. (1.99667) BD ( 1) C 14- O 15 ( 34.21%) 0.5849* C 14 s( 31.70%)p 2.15( 68.13%)d 0.01( 0.17%) 0.0000 0.5594 -0.0633 0.0056 0.7504 0.0798 0.3340 0.0137 0.0000 0.0000 0.0290 0.0000 0.0000 0.0247 -0.0164 ( 65.79%) 0.8111* O 15 s( 41.30%)p 1.41( 58.38%)d 0.01( 0.32%) 0.0000 0.6424 -0.0171 0.0005 -0.7010 0.0099 -0.3037 0.0080 0.0000 0.0000 0.0359 0.0000 0.0000 0.0359 -0.0257 40. (1.97951) BD ( 2) C 14- O 15 ( 33.91%) 0.5824* C 14 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0302 0.0000 0.0414 0.0212 0.0000 0.0000 ( 66.09%) 0.8129* O 15 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0125 0.0000 -0.0488 -0.0202 0.0000 0.0000 41. (1.98897) BD ( 1) C 14- H 16 ( 59.00%) 0.7681* C 14 s( 31.40%)p 2.18( 68.50%)d 0.00( 0.10%) 0.0000 0.5596 0.0298 0.0005 -0.0502 0.0273 -0.8255 0.0171 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0270 -0.0139 ( 41.00%) 0.6404* H 16 s(100.00%) 0.9999 0.0117 ---------------- non-Lewis ---------------------------------------------------- 42. (0.01594) BD*( 1) C 1- C 2 ( 50.02%) 0.7073* C 1 s( 34.48%)p 1.90( 65.46%)d 0.00( 0.06%) 0.0000 -0.5872 0.0061 -0.0007 0.7207 0.0276 0.3659 -0.0235 0.0000 0.0000 -0.0172 0.0000 0.0000 -0.0091 0.0157 ( 49.98%) -0.7069* C 2 s( 34.61%)p 1.89( 65.33%)d 0.00( 0.06%) 0.0000 -0.5883 0.0065 -0.0007 -0.6982 0.0034 -0.4055 -0.0375 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0118 0.0157 43. (0.01233) BD*( 1) C 1- C 6 ( 50.20%) 0.7085* C 1 s( 36.30%)p 1.75( 63.63%)d 0.00( 0.07%) 0.0000 0.6024 -0.0096 0.0007 0.6915 0.0310 -0.3960 0.0202 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0074 -0.0160 ( 49.80%) -0.7057* C 6 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.06%) 0.0000 0.6041 -0.0139 0.0000 -0.6693 0.0026 0.4299 0.0395 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0111 -0.0152 44. (0.23938) BD*( 2) C 1- C 6 ( 49.47%) 0.7033* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0166 0.0000 -0.0124 0.0183 0.0000 0.0000 ( 50.53%) -0.7109* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0110 0.0000 0.0225 -0.0028 0.0000 0.0000 45. (0.01200) BD*( 1) C 1- H 20 ( 37.68%) 0.6138* C 1 s( 29.13%)p 2.43( 70.80%)d 0.00( 0.07%) 0.0000 -0.5395 -0.0129 0.0011 -0.0121 0.0000 -0.8413 0.0108 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0223 0.0159 ( 62.32%) -0.7894* H 20 s(100.00%) -1.0000 -0.0011 46. (0.01247) BD*( 1) C 2- C 3 ( 50.24%) 0.7088* C 2 s( 36.32%)p 1.75( 63.62%)d 0.00( 0.07%) 0.0000 0.6026 -0.0091 0.0007 -0.0452 -0.0347 -0.7954 -0.0150 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0201 -0.0160 ( 49.76%) -0.7054* C 3 s( 36.44%)p 1.74( 63.50%)d 0.00( 0.06%) 0.0000 0.6035 -0.0127 -0.0001 0.0066 -0.0346 0.7959 0.0183 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0191 -0.0152 47. (0.24606) BD*( 2) C 2- C 3 ( 50.46%) 0.7104* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0165 0.0000 0.0082 -0.0208 0.0000 0.0000 ( 49.54%) -0.7038* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0114 0.0000 0.0103 0.0196 0.0000 0.0000 48. (0.01190) BD*( 1) C 2- H 19 ( 37.68%) 0.6139* C 2 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.08%) 0.0000 -0.5382 -0.0128 0.0011 0.7132 -0.0104 -0.4479 0.0068 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0100 0.0159 ( 62.32%) -0.7894* H 19 s(100.00%) -1.0000 -0.0011 49. (0.02063) BD*( 1) C 3- C 4 ( 51.50%) 0.7176* C 3 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0031 0.0030 0.6700 -0.0073 -0.4515 -0.0217 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0100 -0.0162 ( 48.50%) -0.6964* C 4 s( 33.75%)p 1.96( 66.21%)d 0.00( 0.05%) 0.0000 0.5809 -0.0027 -0.0004 -0.6911 -0.0091 0.4292 -0.0151 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0070 -0.0132 50. (0.01307) BD*( 1) C 3- H 18 ( 37.83%) 0.6150* C 3 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.07%) 0.0000 -0.5371 -0.0130 0.0022 0.7413 -0.0053 0.4011 -0.0118 0.0000 0.0000 -0.0188 0.0000 0.0000 -0.0119 0.0158 ( 62.17%) -0.7885* H 18 s(100.00%) -1.0000 -0.0017 51. (0.03226) BD*( 1) C 4- C 5 ( 50.02%) 0.7072* C 4 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0000 0.5697 0.0048 0.0002 0.7222 -0.0071 0.3916 -0.0021 0.0000 0.0000 0.0147 0.0000 0.0000 0.0095 -0.0148 ( 49.98%) -0.7070* C 5 s( 32.43%)p 2.08( 67.51%)d 0.00( 0.05%) 0.0000 0.5695 0.0045 0.0001 -0.7223 0.0062 -0.3917 0.0030 0.0000 0.0000 0.0147 0.0000 0.0000 0.0092 -0.0147 52. (0.46991) BD*( 2) C 4- C 5 ( 51.06%) 0.7146* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0047 0.0000 0.0104 0.0054 0.0000 0.0000 ( 48.94%) -0.6995* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0044 0.0000 -0.0084 -0.0067 0.0000 0.0000 53. (0.02089) BD*( 1) C 4- C 11 ( 48.55%) 0.6968* C 4 s( 33.69%)p 1.97( 66.26%)d 0.00( 0.05%) 0.0000 -0.5805 0.0027 0.0004 0.0170 0.0183 0.8136 0.0009 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0169 0.0133 ( 51.45%) -0.7173* C 11 s( 34.54%)p 1.89( 65.39%)d 0.00( 0.06%) 0.0000 -0.5877 0.0015 -0.0033 0.0109 0.0229 -0.8083 -0.0037 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0196 0.0160 54. (0.02124) BD*( 1) C 5- C 6 ( 48.41%) 0.6958* C 5 s( 33.66%)p 1.97( 66.29%)d 0.00( 0.04%) 0.0000 -0.5802 0.0025 0.0003 -0.0163 -0.0176 -0.8139 -0.0011 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0165 0.0131 ( 51.59%) -0.7182* C 6 s( 34.47%)p 1.90( 65.47%)d 0.00( 0.07%) 0.0000 -0.5871 0.0016 -0.0032 -0.0103 -0.0224 0.8087 0.0035 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0198 0.0162 55. (0.01897) BD*( 1) C 5- C 8 ( 48.67%) 0.6977* C 5 s( 33.80%)p 1.96( 66.15%)d 0.00( 0.05%) 0.0000 -0.5814 0.0025 0.0005 -0.6910 -0.0091 0.4286 -0.0159 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0073 0.0134 ( 51.33%) -0.7164* C 8 s( 35.15%)p 1.84( 64.78%)d 0.00( 0.06%) 0.0000 -0.5929 0.0073 -0.0013 0.6676 -0.0099 -0.4490 -0.0216 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0105 0.0156 56. (0.01280) BD*( 1) C 6- H 7 ( 37.69%) 0.6139* C 6 s( 28.93%)p 2.45( 71.00%)d 0.00( 0.07%) 0.0000 -0.5377 -0.0127 0.0025 -0.7418 0.0122 -0.3995 -0.0012 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.0127 0.0158 ( 62.31%) -0.7894* H 7 s(100.00%) -1.0000 -0.0016 57. (0.02035) BD*( 1) C 8- C 9 ( 50.89%) 0.7134* C 8 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0098 0.0014 -0.0080 0.0241 -0.8010 -0.0070 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0194 -0.0155 ( 49.11%) -0.7008* C 9 s( 35.34%)p 1.83( 64.61%)d 0.00( 0.05%) 0.0000 0.5944 -0.0053 -0.0019 0.0337 0.0168 0.8029 0.0068 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0171 -0.0139 58. (0.29452) BD*( 2) C 8- C 9 ( 54.45%) 0.7379* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0023 0.0000 -0.0104 -0.0205 0.0000 0.0000 ( 45.55%) -0.6749* C 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0106 0.0000 -0.0003 0.0135 0.0000 0.0000 59. (0.01617) BD*( 1) C 8- H 17 ( 36.87%) 0.6072* C 8 s( 29.07%)p 2.44( 70.86%)d 0.00( 0.07%) 0.0000 -0.5390 -0.0131 0.0022 -0.7436 0.0063 -0.3944 0.0090 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0128 0.0155 ( 63.13%) -0.7946* H 17 s(100.00%) -1.0000 -0.0043 60. (0.02260) BD*( 1) C 9- C 10 ( 49.03%) 0.7002* C 9 s( 33.99%)p 1.94( 65.96%)d 0.00( 0.05%) 0.0000 -0.5830 0.0045 0.0008 0.7054 -0.0050 0.4021 0.0182 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0083 0.0140 ( 50.97%) -0.7140* C 10 s( 34.41%)p 1.90( 65.53%)d 0.00( 0.06%) 0.0000 -0.5865 0.0029 -0.0027 -0.7225 -0.0150 -0.3644 0.0172 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.0096 0.0160 61. (0.06057) BD*( 1) C 9- C 14 ( 46.71%) 0.6835* C 9 s( 30.61%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0000 -0.5532 -0.0038 -0.0026 -0.7075 0.0060 0.4391 0.0011 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0079 0.0125 ( 53.29%) -0.7300* C 14 s( 36.94%)p 1.71( 62.99%)d 0.00( 0.07%) 0.0000 -0.6078 -0.0064 0.0035 0.6528 0.0016 -0.4513 0.0060 0.0000 0.0000 0.0215 0.0000 0.0000 -0.0095 0.0112 62. (0.01119) BD*( 1) C 10- C 11 ( 49.94%) 0.7067* C 10 s( 36.69%)p 1.72( 63.24%)d 0.00( 0.06%) 0.0000 0.6056 -0.0118 -0.0004 -0.6901 -0.0302 0.3935 -0.0221 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0069 -0.0156 ( 50.06%) -0.7076* C 11 s( 36.51%)p 1.74( 63.43%)d 0.00( 0.06%) 0.0000 0.6041 -0.0142 -0.0001 0.6691 -0.0031 -0.4301 -0.0397 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0111 -0.0153 63. (0.23908) BD*( 2) C 10- C 11 ( 50.40%) 0.7099* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0114 0.0000 -0.0131 0.0179 0.0000 0.0000 ( 49.60%) -0.7043* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0099 0.0000 0.0222 -0.0025 0.0000 0.0000 64. (0.01429) BD*( 1) C 10- H 13 ( 37.73%) 0.6142* C 10 s( 28.80%)p 2.47( 71.12%)d 0.00( 0.07%) 0.0000 -0.5365 -0.0122 0.0018 0.0100 0.0075 0.8432 -0.0089 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0222 0.0159 ( 62.27%) -0.7891* H 13 s(100.00%) -1.0000 -0.0023 65. (0.01317) BD*( 1) C 11- H 12 ( 37.76%) 0.6145* C 11 s( 28.85%)p 2.46( 71.07%)d 0.00( 0.07%) 0.0000 -0.5370 -0.0129 0.0024 0.7419 -0.0120 0.4002 0.0010 0.0000 0.0000 -0.0183 0.0000 0.0000 -0.0125 0.0157 ( 62.24%) -0.7889* H 12 s(100.00%) -1.0000 -0.0017 66. (0.00292) BD*( 1) C 14- O 15 ( 65.79%) 0.8111* C 14 s( 31.70%)p 2.15( 68.13%)d 0.01( 0.17%) 0.0000 0.5594 -0.0633 0.0056 0.7504 0.0798 0.3340 0.0137 0.0000 0.0000 0.0290 0.0000 0.0000 0.0247 -0.0164 ( 34.21%) -0.5849* O 15 s( 41.30%)p 1.41( 58.38%)d 0.01( 0.32%) 0.0000 0.6424 -0.0171 0.0005 -0.7010 0.0099 -0.3037 0.0080 0.0000 0.0000 0.0359 0.0000 0.0000 0.0359 -0.0257 67. (0.11172) BD*( 2) C 14- O 15 ( 66.09%) 0.8129* C 14 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0302 0.0000 0.0414 0.0212 0.0000 0.0000 ( 33.91%) -0.5824* O 15 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0125 0.0000 -0.0488 -0.0202 0.0000 0.0000 68. (0.06245) BD*( 1) C 14- H 16 ( 41.00%) 0.6404* C 14 s( 31.40%)p 2.18( 68.50%)d 0.00( 0.10%) 0.0000 -0.5596 -0.0298 -0.0005 0.0502 -0.0273 0.8255 -0.0171 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0270 0.0139 ( 59.00%) -0.7681* H 16 s(100.00%) -0.9999 -0.0117 69. (0.00475) RY ( 1) C 1 s( 0.05%)p99.99( 92.78%)d99.99( 7.17%) 0.0000 0.0183 -0.0001 -0.0132 -0.0017 -0.0381 -0.0315 -0.9619 0.0000 0.0000 0.0068 0.0000 0.0000 -0.2665 -0.0251 70. (0.00207) RY ( 2) C 1 s( 0.40%)p99.99( 98.27%)d 3.36( 1.33%) 0.0000 0.0018 0.0628 -0.0041 0.0383 -0.9897 -0.0021 0.0406 0.0000 0.0000 -0.1149 0.0000 0.0000 -0.0081 0.0059 71. (0.00067) RY ( 3) C 1 s( 0.00%)p 1.00( 33.23%)d 2.01( 66.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.5762 0.0000 0.8032 0.1500 0.0000 0.0000 72. (0.00041) RY ( 4) C 1 s( 0.00%)p 1.00( 59.27%)d 0.69( 40.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.7699 0.0000 0.5953 -0.2301 0.0000 0.0000 73. (0.00012) RY ( 5) C 1 s( 21.56%)p 0.03( 0.62%)d 3.61( 77.82%) 0.0000 0.0029 0.4415 0.1437 0.0265 -0.0737 -0.0086 0.0031 0.0000 0.0000 0.8813 0.0000 0.0000 0.0124 0.0357 74. (0.00009) RY ( 6) C 1 s( 77.07%)p 0.01( 0.95%)d 0.29( 21.98%) 75. (0.00004) RY ( 7) C 1 s( 92.87%)p 0.01( 0.52%)d 0.07( 6.61%) 76. (0.00000) RY ( 8) C 1 s( 5.55%)p 1.25( 6.95%)d15.78( 87.50%) 77. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 7.55%)d12.25( 92.45%) 78. (0.00000) RY (10) C 1 s( 2.60%)p 0.01( 0.02%)d37.49( 97.38%) 79. (0.00450) RY ( 1) C 2 s( 0.05%)p99.99( 92.33%)d99.99( 7.62%) 0.0000 0.0177 -0.0018 -0.0143 0.0284 0.8264 -0.0173 -0.4891 0.0000 0.0000 -0.2490 0.0000 0.0000 0.1160 -0.0264 80. (0.00211) RY ( 2) C 2 s( 0.23%)p99.99( 98.51%)d 5.43( 1.26%) 0.0000 0.0009 0.0478 -0.0053 -0.0209 0.5048 -0.0343 0.8536 0.0000 0.0000 -0.0487 0.0000 0.0000 -0.1009 0.0058 81. (0.00069) RY ( 3) C 2 s( 0.00%)p 1.00( 23.92%)d 3.18( 76.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.4888 0.0000 0.5766 0.6545 0.0000 0.0000 82. (0.00042) RY ( 4) C 2 s( 0.00%)p 1.00( 68.46%)d 0.46( 31.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.8274 0.0000 0.0688 0.5574 0.0000 0.0000 83. (0.00013) RY ( 5) C 2 s( 28.86%)p 0.02( 0.56%)d 2.45( 70.58%) 0.0000 0.0028 0.5087 0.1726 -0.0050 0.0325 -0.0264 0.0620 0.0000 0.0000 0.3296 0.0000 0.0000 0.7719 0.0367 84. (0.00009) RY ( 6) C 2 s( 70.35%)p 0.01( 0.83%)d 0.41( 28.81%) 85. (0.00004) RY ( 7) C 2 s( 92.60%)p 0.01( 0.46%)d 0.07( 6.94%) 86. (0.00000) RY ( 8) C 2 s( 5.06%)p 1.45( 7.34%)d17.33( 87.60%) 87. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 88. (0.00000) RY (10) C 2 s( 2.94%)p 0.03( 0.08%)d32.99( 96.98%) 89. (0.00450) RY ( 1) C 3 s( 0.17%)p99.99( 92.39%)d43.56( 7.44%) 0.0000 0.0144 0.0385 0.0041 0.0262 0.8006 0.0142 0.5311 0.0000 0.0000 0.2295 0.0000 0.0000 0.1460 -0.0197 90. (0.00204) RY ( 2) C 3 s( 0.72%)p99.99( 96.13%)d 4.34( 3.14%) 0.0000 -0.0152 0.0727 0.0414 0.0122 -0.5384 -0.0256 0.8189 0.0000 0.0000 -0.1137 0.0000 0.0000 0.1354 0.0129 91. (0.00067) RY ( 3) C 3 s( 0.00%)p 1.00( 40.09%)d 1.49( 59.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.6330 0.0000 0.4342 -0.6407 0.0000 0.0000 92. (0.00043) RY ( 4) C 3 s( 0.00%)p 1.00( 54.53%)d 0.83( 45.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.7384 0.0000 -0.0903 0.6682 0.0000 0.0000 93. (0.00014) RY ( 5) C 3 s( 94.07%)p 0.02( 1.49%)d 0.05( 4.44%) 0.0000 0.0066 0.9069 0.3439 0.0050 0.0328 0.0198 -0.1156 0.0000 0.0000 -0.0943 0.0000 0.0000 0.1517 0.1120 94. (0.00008) RY ( 6) C 3 s( 14.39%)p 0.17( 2.40%)d 5.78( 83.21%) 95. (0.00004) RY ( 7) C 3 s( 86.55%)p 0.01( 0.88%)d 0.15( 12.57%) 96. (0.00001) RY ( 8) C 3 s( 0.00%)p 1.00( 5.43%)d17.42( 94.57%) 97. (0.00000) RY ( 9) C 3 s( 2.26%)p 2.94( 6.66%)d40.23( 91.08%) 98. (0.00000) RY (10) C 3 s( 1.92%)p 0.09( 0.17%)d51.04( 97.91%) 99. (0.00453) RY ( 1) C 4 s( 0.75%)p99.99( 93.07%)d 8.26( 6.18%) 0.0000 -0.0136 0.0848 0.0099 0.0072 -0.2115 -0.0097 -0.9412 0.0000 0.0000 0.0262 0.0000 0.0000 0.2469 0.0137 100. (0.00417) RY ( 2) C 4 s( 0.92%)p99.99( 92.49%)d 7.19( 6.59%) 0.0000 -0.0159 0.0937 0.0116 -0.0062 -0.9372 0.0100 0.2154 0.0000 0.0000 0.2526 0.0000 0.0000 -0.0426 0.0178 101. (0.00066) RY ( 3) C 4 s( 0.00%)p 1.00( 1.40%)d70.38( 98.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.1183 0.0000 0.7347 -0.6680 0.0000 0.0000 102. (0.00061) RY ( 4) C 4 s( 0.00%)p 1.00( 8.54%)d10.70( 91.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.2921 0.0000 0.6172 0.7305 0.0000 0.0000 103. (0.00025) RY ( 5) C 4 s( 0.00%)p 1.00( 90.07%)d 0.11( 9.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.9490 0.0000 -0.2815 -0.1416 0.0000 0.0000 104. (0.00023) RY ( 6) C 4 s( 96.18%)p 0.01( 1.03%)d 0.03( 2.80%) 0.0000 0.0056 0.9772 -0.0830 -0.0036 0.0890 -0.0018 0.0484 0.0000 0.0000 -0.0898 0.0000 0.0000 -0.0687 0.1231 105. (0.00013) RY ( 7) C 4 s( 29.49%)p 0.18( 5.27%)d 2.21( 65.24%) 0.0000 0.0046 0.1204 0.5296 -0.0174 0.2020 -0.0099 0.1070 0.0000 0.0000 0.6688 0.0000 0.0000 0.4503 -0.0477 106. (0.00002) RY ( 8) C 4 s( 16.61%)p 0.33( 5.41%)d 4.70( 77.98%) 107. (0.00002) RY ( 9) C 4 s( 53.70%)p 0.05( 2.77%)d 0.81( 43.53%) 108. (0.00000) RY (10) C 4 s( 2.46%)p 0.00( 0.01%)d39.64( 97.53%) 109. (0.00440) RY ( 1) C 5 s( 0.86%)p99.99( 92.83%)d 7.35( 6.31%) 0.0000 -0.0189 0.0904 0.0066 -0.0050 0.5325 0.0061 0.8030 0.0000 0.0000 0.1119 0.0000 0.0000 0.2241 0.0180 110. (0.00434) RY ( 2) C 5 s( 0.35%)p99.99( 93.14%)d18.82( 6.52%) 0.0000 -0.0088 0.0581 0.0023 0.0079 0.8030 -0.0129 -0.5350 0.0000 0.0000 0.2217 0.0000 0.0000 -0.1262 0.0101 111. (0.00063) RY ( 3) C 5 s( 0.00%)p 1.00( 1.84%)d53.40( 98.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 -0.1353 0.0000 0.0941 0.9863 0.0000 0.0000 112. (0.00059) RY ( 4) C 5 s( 0.00%)p 1.00( 10.27%)d 8.74( 89.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.3203 0.0000 0.9378 -0.1335 0.0000 0.0000 113. (0.00025) RY ( 5) C 5 s( 95.55%)p 0.00( 0.42%)d 0.04( 4.03%) 0.0000 0.0036 0.9751 -0.0684 0.0018 -0.0620 0.0009 -0.0186 0.0000 0.0000 -0.1430 0.0000 0.0000 -0.1124 0.0851 114. (0.00023) RY ( 6) C 5 s( 0.00%)p 1.00( 87.91%)d 0.14( 12.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.9376 0.0000 0.3340 0.0968 0.0000 0.0000 115. (0.00014) RY ( 7) C 5 s( 32.12%)p 0.16( 5.08%)d 1.96( 62.80%) 0.0000 0.0053 0.1705 0.5405 0.0178 -0.2028 0.0087 -0.0965 0.0000 0.0000 0.6817 0.0000 0.0000 0.4040 -0.0103 116. (0.00003) RY ( 8) C 5 s( 37.72%)p 0.11( 4.00%)d 1.54( 58.27%) 117. (0.00002) RY ( 9) C 5 s( 29.50%)p 0.15( 4.55%)d 2.24( 65.95%) 118. (0.00000) RY (10) C 5 s( 4.01%)p 0.00( 0.01%)d23.94( 95.98%) 119. (0.00467) RY ( 1) C 6 s( 0.16%)p99.99( 92.73%)d44.00( 7.11%) 0.0000 0.0145 0.0374 0.0012 -0.0252 -0.8900 -0.0154 -0.3666 0.0000 0.0000 0.2227 0.0000 0.0000 0.1454 -0.0176 120. (0.00211) RY ( 2) C 6 s( 0.28%)p99.99( 96.71%)d10.70( 3.01%) 0.0000 -0.0166 0.0385 0.0325 0.0172 -0.3817 -0.0224 0.9059 0.0000 0.0000 0.0662 0.0000 0.0000 -0.1597 0.0147 121. (0.00070) RY ( 3) C 6 s( 0.00%)p 1.00( 36.00%)d 1.78( 64.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.5998 0.0000 0.3225 -0.7321 0.0000 0.0000 122. (0.00041) RY ( 4) C 6 s( 0.00%)p 1.00( 58.36%)d 0.71( 41.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.7639 0.0000 -0.5030 0.4042 0.0000 0.0000 123. (0.00015) RY ( 5) C 6 s( 94.28%)p 0.01( 0.85%)d 0.05( 4.87%) 0.0000 0.0060 0.9097 0.3393 -0.0198 0.0701 0.0072 -0.0563 0.0000 0.0000 0.1297 0.0000 0.0000 -0.1381 0.1131 124. (0.00008) RY ( 6) C 6 s( 13.26%)p 0.19( 2.54%)d 6.35( 84.19%) 125. (0.00004) RY ( 7) C 6 s( 86.22%)p 0.01( 1.06%)d 0.15( 12.72%) 126. (0.00001) RY ( 8) C 6 s( 0.00%)p 1.00( 5.69%)d16.57( 94.31%) 127. (0.00000) RY ( 9) C 6 s( 3.59%)p 1.71( 6.16%)d25.13( 90.25%) 128. (0.00000) RY (10) C 6 s( 2.30%)p 0.02( 0.05%)d42.37( 97.65%) 129. (0.00094) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 130. (0.00543) RY ( 1) C 8 s( 0.43%)p99.99( 94.85%)d11.01( 4.72%) 0.0000 0.0160 0.0635 -0.0025 -0.0188 -0.9705 -0.0179 -0.0770 0.0000 0.0000 0.1999 0.0000 0.0000 0.0831 -0.0182 131. (0.00336) RY ( 2) C 8 s( 0.37%)p99.99( 95.96%)d 9.84( 3.67%) 0.0000 0.0016 0.0578 0.0197 -0.0216 0.1055 0.0082 -0.9736 0.0000 0.0000 0.0396 0.0000 0.0000 0.1874 -0.0026 132. (0.00066) RY ( 3) C 8 s( 0.00%)p 1.00( 12.45%)d 7.03( 87.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.3526 0.0000 0.3841 -0.8532 0.0000 0.0000 133. (0.00050) RY ( 4) C 8 s( 0.00%)p 1.00( 83.17%)d 0.20( 16.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.9120 0.0000 -0.3453 0.2214 0.0000 0.0000 134. (0.00017) RY ( 5) C 8 s( 96.50%)p 0.01( 0.50%)d 0.03( 3.00%) 0.0000 0.0053 0.8755 0.4455 -0.0106 0.0493 -0.0050 0.0492 0.0000 0.0000 0.0367 0.0000 0.0000 -0.0961 0.1394 135. (0.00007) RY ( 6) C 8 s( 0.91%)p 2.06( 1.88%)d99.99( 97.20%) 136. (0.00004) RY ( 7) C 8 s( 87.70%)p 0.01( 1.17%)d 0.13( 11.13%) 137. (0.00002) RY ( 8) C 8 s( 0.00%)p 1.00( 4.43%)d21.58( 95.57%) 138. (0.00001) RY ( 9) C 8 s( 10.68%)p 0.53( 5.64%)d 7.84( 83.68%) 139. (0.00000) RY (10) C 8 s( 3.48%)p 0.04( 0.13%)d27.71( 96.40%) 140. (0.00523) RY ( 1) C 9 s( 2.19%)p42.70( 93.62%)d 1.91( 4.19%) 0.0000 -0.0084 0.1476 -0.0076 0.0104 0.9673 -0.0134 0.0138 0.0000 0.0000 0.2043 0.0000 0.0000 0.0076 0.0077 141. (0.00408) RY ( 2) C 9 s( 0.18%)p99.99( 94.41%)d30.31( 5.41%) 0.0000 0.0066 0.0393 -0.0142 -0.0145 0.0044 -0.0085 0.9715 0.0000 0.0000 -0.1213 0.0000 0.0000 0.1966 -0.0271 142. (0.00072) RY ( 3) C 9 s( 0.00%)p 1.00( 30.38%)d 2.29( 69.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.5510 0.0000 -0.4878 -0.6769 0.0000 0.0000 143. (0.00064) RY ( 4) C 9 s( 86.68%)p 0.01( 0.76%)d 0.14( 12.56%) 0.0000 0.0043 0.9298 -0.0482 -0.0122 -0.0737 0.0027 -0.0447 0.0000 0.0000 -0.3158 0.0000 0.0000 -0.1579 0.0304 144. (0.00050) RY ( 5) C 9 s( 0.00%)p 1.00( 68.27%)d 0.46( 31.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.8263 0.0000 0.4323 0.3611 0.0000 0.0000 145. (0.00025) RY ( 6) C 9 s( 0.00%)p 1.00( 1.37%)d72.21( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.1166 0.0000 0.7584 -0.6413 0.0000 0.0000 146. (0.00014) RY ( 7) C 9 s( 8.40%)p 0.42( 3.57%)d10.48( 88.03%) 0.0000 -0.0017 -0.1988 0.2109 -0.0061 0.0799 -0.0222 0.1696 0.0000 0.0000 -0.2045 0.0000 0.0000 -0.9154 -0.0216 147. (0.00008) RY ( 8) C 9 s( 81.04%)p 0.01( 1.20%)d 0.22( 17.76%) 148. (0.00003) RY ( 9) C 9 s( 17.04%)p 0.38( 6.47%)d 4.49( 76.49%) 149. (0.00000) RY (10) C 9 s( 4.53%)p 0.01( 0.05%)d21.06( 95.42%) 150. (0.00473) RY ( 1) C 10 s( 0.11%)p99.99( 93.11%)d60.31( 6.78%) 0.0000 0.0163 0.0282 -0.0078 -0.0010 -0.0435 0.0286 0.9635 0.0000 0.0000 0.0065 0.0000 0.0000 -0.2591 -0.0243 151. (0.00208) RY ( 2) C 10 s( 0.11%)p99.99( 97.22%)d23.45( 2.66%) 0.0000 -0.0138 -0.0104 0.0289 0.0274 -0.9849 -0.0017 -0.0369 0.0000 0.0000 0.1606 0.0000 0.0000 0.0290 -0.0008 152. (0.00075) RY ( 3) C 10 s( 0.00%)p 1.00( 44.45%)d 1.25( 55.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.6665 0.0000 0.7365 0.1146 0.0000 0.0000 153. (0.00045) RY ( 4) C 10 s( 0.00%)p 1.00( 49.73%)d 1.01( 50.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.7052 0.0000 -0.6729 0.2234 0.0000 0.0000 154. (0.00012) RY ( 5) C 10 s( 76.78%)p 0.01( 0.65%)d 0.29( 22.57%) 0.0000 0.0065 0.8337 0.2697 -0.0193 0.0736 0.0097 0.0239 0.0000 0.0000 0.4373 0.0000 0.0000 0.1634 0.0883 155. (0.00008) RY ( 6) C 10 s( 36.07%)p 0.04( 1.56%)d 1.73( 62.37%) 156. (0.00003) RY ( 7) C 10 s( 82.47%)p 0.01( 1.14%)d 0.20( 16.40%) 157. (0.00001) RY ( 8) C 10 s( 0.00%)p 1.00( 5.87%)d16.04( 94.13%) 158. (0.00001) RY ( 9) C 10 s( 0.98%)p 6.46( 6.36%)d94.08( 92.65%) 159. (0.00000) RY (10) C 10 s( 3.57%)p 0.02( 0.06%)d26.98( 96.36%) 160. (0.00466) RY ( 1) C 11 s( 0.30%)p99.99( 92.55%)d23.93( 7.16%) 0.0000 0.0155 0.0522 0.0048 0.0261 0.8819 0.0150 0.3832 0.0000 0.0000 0.2230 0.0000 0.0000 0.1467 -0.0170 161. (0.00228) RY ( 2) C 11 s( 0.16%)p99.99( 97.16%)d16.31( 2.68%) 0.0000 -0.0162 -0.0016 0.0371 -0.0176 0.3984 0.0232 -0.9011 0.0000 0.0000 0.0716 0.0000 0.0000 -0.1468 0.0113 162. (0.00064) RY ( 3) C 11 s( 0.00%)p 1.00( 39.58%)d 1.53( 60.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.6290 0.0000 -0.2836 0.7237 0.0000 0.0000 163. (0.00047) RY ( 4) C 11 s( 0.00%)p 1.00( 55.73%)d 0.79( 44.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.7465 0.0000 -0.4802 0.4606 0.0000 0.0000 164. (0.00017) RY ( 5) C 11 s( 93.16%)p 0.00( 0.46%)d 0.07( 6.38%) 0.0000 0.0042 0.9251 0.2752 0.0195 -0.0576 -0.0085 0.0288 0.0000 0.0000 0.1046 0.0000 0.0000 -0.2223 0.0589 165. (0.00008) RY ( 6) C 11 s( 22.70%)p 0.09( 2.02%)d 3.32( 75.28%) 166. (0.00004) RY ( 7) C 11 s( 80.29%)p 0.02( 1.54%)d 0.23( 18.17%) 167. (0.00001) RY ( 8) C 11 s( 0.00%)p 1.00( 4.74%)d20.12( 95.26%) 168. (0.00000) RY ( 9) C 11 s( 0.73%)p 5.85( 4.30%)d99.99( 94.96%) 169. (0.00000) RY (10) C 11 s( 2.74%)p 0.76( 2.08%)d34.69( 95.17%) 170. (0.00097) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 171. (0.00121) RY ( 1) H 13 s(100.00%) -0.0023 1.0000 172. (0.01240) RY ( 1) C 14 s( 13.11%)p 6.51( 85.32%)d 0.12( 1.57%) 0.0000 0.0604 0.3499 0.0710 0.0746 -0.8481 0.0094 -0.3581 0.0000 0.0000 -0.0508 0.0000 0.0000 0.1142 -0.0070 173. (0.00444) RY ( 2) C 14 s( 22.89%)p 0.16( 3.65%)d 3.21( 73.46%) 0.0000 -0.0016 0.4780 -0.0210 0.0080 0.1318 0.0451 -0.1303 0.0000 0.0000 0.5698 0.0000 0.0000 -0.6389 -0.0423 174. (0.00203) RY ( 3) C 14 s( 12.17%)p 6.35( 77.27%)d 0.87( 10.56%) 0.0000 0.0101 0.3473 0.0315 0.0323 -0.2194 0.0309 0.8500 0.0000 0.0000 -0.2617 0.0000 0.0000 -0.1919 0.0176 175. (0.00128) RY ( 4) C 14 s( 0.00%)p 1.00( 8.77%)d10.41( 91.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 -0.2922 0.0000 0.9543 -0.0399 0.0000 0.0000 176. (0.00020) RY ( 5) C 14 s( 54.62%)p 0.36( 19.79%)d 0.47( 25.60%) 0.0000 -0.0028 0.6218 -0.3994 0.0298 0.3770 0.0120 -0.2338 0.0000 0.0000 -0.4348 0.0000 0.0000 0.2070 0.1550 177. (0.00007) RY ( 6) C 14 s( 0.00%)p 1.00( 89.24%)d 0.12( 10.76%) 178. (0.00007) RY ( 7) C 14 s( 84.14%)p 0.09( 7.57%)d 0.10( 8.29%) 179. (0.00001) RY ( 8) C 14 s( 0.00%)p 1.00( 2.22%)d44.14( 97.78%) 180. (0.00000) RY ( 9) C 14 s( 7.30%)p 0.91( 6.68%)d11.78( 86.02%) 181. (0.00000) RY (10) C 14 s( 5.72%)p 0.02( 0.11%)d16.45( 94.16%) 182. (0.00243) RY ( 1) O 15 s( 0.29%)p99.99( 99.07%)d 2.16( 0.64%) 0.0000 -0.0015 0.0533 0.0104 0.0045 -0.3780 -0.0093 0.9207 0.0000 0.0000 0.0377 0.0000 0.0000 -0.0698 0.0097 183. (0.00038) RY ( 2) O 15 s( 0.00%)p 1.00( 95.06%)d 0.05( 4.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.9747 0.0000 0.2151 -0.0563 0.0000 0.0000 184. (0.00023) RY ( 3) O 15 s( 52.19%)p 0.68( 35.49%)d 0.24( 12.32%) 0.0000 0.0146 0.7172 0.0850 -0.0349 -0.5275 -0.0171 -0.2740 0.0000 0.0000 -0.1780 0.0000 0.0000 -0.2777 0.1200 185. (0.00004) RY ( 4) O 15 s( 62.20%)p 0.22( 13.95%)d 0.38( 23.85%) 186. (0.00002) RY ( 5) O 15 s( 46.66%)p 0.59( 27.61%)d 0.55( 25.73%) 187. (0.00000) RY ( 6) O 15 s( 16.44%)p 0.26( 4.31%)d 4.82( 79.25%) 188. (0.00000) RY ( 7) O 15 s( 0.00%)p 1.00( 4.89%)d19.44( 95.11%) 189. (0.00000) RY ( 8) O 15 s( 14.69%)p 0.91( 13.37%)d 4.90( 71.94%) 190. (0.00000) RY ( 9) O 15 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 191. (0.00000) RY (10) O 15 s( 7.53%)p 0.90( 6.74%)d11.38( 85.73%) 192. (0.00320) RY ( 1) H 16 s(100.00%) -0.0117 0.9999 193. (0.00210) RY ( 1) H 17 s(100.00%) -0.0043 1.0000 194. (0.00098) RY ( 1) H 18 s(100.00%) -0.0017 1.0000 195. (0.00075) RY ( 1) H 19 s(100.00%) -0.0011 1.0000 196. (0.00074) RY ( 1) H 20 s(100.00%) -0.0011 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 1) O 15 -- -- 90.0 22.1 -- -- -- -- 14. LP ( 2) O 15 -- -- 90.0 113.5 -- -- -- -- 15. BD ( 1) C 1- C 2 90.0 208.6 90.0 206.8 1.7 90.0 30.3 1.8 16. BD ( 1) C 1- C 6 90.0 328.8 90.0 330.4 1.6 90.0 146.9 1.9 17. BD ( 2) C 1- C 6 90.0 328.8 0.8 312.9 89.3 0.8 163.6 89.2 19. BD ( 1) C 2- C 3 90.0 268.1 90.0 266.4 1.6 90.0 89.9 1.8 20. BD ( 2) C 2- C 3 90.0 268.1 0.8 282.5 89.2 0.8 71.6 89.3 22. BD ( 1) C 3- C 4 90.0 327.3 -- -- -- 90.0 148.8 1.5 25. BD ( 2) C 4- C 5 90.0 28.5 0.5 27.1 89.5 0.4 218.1 89.6 26. BD ( 1) C 4- C 11 90.0 269.6 90.0 268.1 1.5 -- -- -- 27. BD ( 1) C 5- C 6 90.0 89.5 90.0 88.1 1.4 -- -- -- 28. BD ( 1) C 5- C 8 90.0 327.4 90.0 328.9 1.5 -- -- -- 30. BD ( 1) C 8- C 9 90.0 268.4 -- -- -- 90.0 87.0 1.4 31. BD ( 2) C 8- C 9 90.0 268.4 0.8 252.1 89.3 0.5 86.9 89.5 33. BD ( 1) C 9- C 10 90.0 208.4 90.0 210.0 1.7 -- -- -- 34. BD ( 1) C 9- C 14 90.0 328.2 -- -- -- 90.0 146.1 2.1 35. BD ( 1) C 10- C 11 90.0 148.8 90.0 150.5 1.7 90.0 326.9 1.9 36. BD ( 2) C 10- C 11 90.0 148.8 0.8 136.1 89.2 0.8 344.3 89.3 40. BD ( 2) C 14- O 15 90.0 23.3 1.8 22.5 88.2 0.6 202.4 89.4 41. BD ( 1) C 14- H 16 90.0 262.8 90.0 266.0 3.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. LP ( 1) O 15 61. BD*( 1) C 9- C 14 1.38 1.00 0.033 13. LP ( 1) O 15 68. BD*( 1) C 14- H 16 0.80 0.96 0.025 13. LP ( 1) O 15 172. RY ( 1) C 14 8.23 1.36 0.094 14. LP ( 2) O 15 61. BD*( 1) C 9- C 14 19.50 0.71 0.105 14. LP ( 2) O 15 68. BD*( 1) C 14- H 16 21.98 0.66 0.107 14. LP ( 2) O 15 173. RY ( 2) C 14 3.00 2.32 0.074 14. LP ( 2) O 15 176. RY ( 5) C 14 0.81 1.56 0.032 14. LP ( 2) O 15 192. RY ( 1) H 16 0.65 0.90 0.022 15. BD ( 1) C 1- C 2 43. BD*( 1) C 1- C 6 1.66 1.19 0.040 15. BD ( 1) C 1- C 2 45. BD*( 1) C 1- H 20 0.88 1.05 0.027 15. BD ( 1) C 1- C 2 46. BD*( 1) C 2- C 3 1.67 1.18 0.040 15. BD ( 1) C 1- C 2 48. BD*( 1) C 2- H 19 0.87 1.05 0.027 15. BD ( 1) C 1- C 2 50. BD*( 1) C 3- H 18 2.20 1.04 0.043 15. BD ( 1) C 1- C 2 56. BD*( 1) C 6- H 7 2.22 1.04 0.043 15. BD ( 1) C 1- C 2 89. RY ( 1) C 3 0.85 1.85 0.035 15. BD ( 1) C 1- C 2 90. RY ( 2) C 3 0.96 1.36 0.032 15. BD ( 1) C 1- C 2 119. RY ( 1) C 6 0.84 1.85 0.035 15. BD ( 1) C 1- C 2 120. RY ( 2) C 6 1.04 1.36 0.034 16. BD ( 1) C 1- C 6 42. BD*( 1) C 1- C 2 1.68 1.14 0.039 16. BD ( 1) C 1- C 6 45. BD*( 1) C 1- H 20 1.25 1.06 0.033 16. BD ( 1) C 1- C 6 48. BD*( 1) C 2- H 19 1.65 1.06 0.037 16. BD ( 1) C 1- C 6 54. BD*( 1) C 5- C 6 1.88 1.14 0.041 16. BD ( 1) C 1- C 6 55. BD*( 1) C 5- C 8 2.44 1.16 0.047 16. BD ( 1) C 1- C 6 56. BD*( 1) C 6- H 7 1.35 1.06 0.034 16. BD ( 1) C 1- C 6 79. RY ( 1) C 2 0.95 1.86 0.038 16. BD ( 1) C 1- C 6 80. RY ( 2) C 2 0.76 1.31 0.028 16. BD ( 1) C 1- C 6 109. RY ( 1) C 5 0.84 1.91 0.036 16. BD ( 1) C 1- C 6 110. RY ( 2) C 5 1.60 1.94 0.050 16. BD ( 1) C 1- C 6 129. RY ( 1) H 7 0.51 1.18 0.022 17. BD ( 2) C 1- C 6 47. BD*( 2) C 2- C 3 17.83 0.29 0.065 17. BD ( 2) C 1- C 6 52. BD*( 2) C 4- C 5 17.56 0.29 0.063 17. BD ( 2) C 1- C 6 81. RY ( 3) C 2 1.06 1.87 0.040 17. BD ( 2) C 1- C 6 114. RY ( 6) C 5 0.68 1.11 0.024 18. BD ( 1) C 1- H 20 43. BD*( 1) C 1- C 6 0.67 1.10 0.024 18. BD ( 1) C 1- H 20 46. BD*( 1) C 2- C 3 2.81 1.09 0.049 18. BD ( 1) C 1- H 20 54. BD*( 1) C 5- C 6 3.52 1.03 0.054 18. BD ( 1) C 1- H 20 79. RY ( 1) C 2 0.69 1.76 0.031 18. BD ( 1) C 1- H 20 119. RY ( 1) C 6 0.70 1.75 0.031 19. BD ( 1) C 2- C 3 42. BD*( 1) C 1- C 2 1.68 1.14 0.039 19. BD ( 1) C 2- C 3 45. BD*( 1) C 1- H 20 1.64 1.07 0.037 19. BD ( 1) C 2- C 3 48. BD*( 1) C 2- H 19 1.23 1.06 0.032 19. BD ( 1) C 2- C 3 49. BD*( 1) C 3- C 4 1.95 1.14 0.042 19. BD ( 1) C 2- C 3 50. BD*( 1) C 3- H 18 1.34 1.06 0.034 19. BD ( 1) C 2- C 3 53. BD*( 1) C 4- C 11 2.51 1.14 0.048 19. BD ( 1) C 2- C 3 69. RY ( 1) C 1 1.03 1.85 0.039 19. BD ( 1) C 2- C 3 70. RY ( 2) C 1 0.72 1.32 0.028 19. BD ( 1) C 2- C 3 99. RY ( 1) C 4 2.15 1.92 0.057 20. BD ( 2) C 2- C 3 44. BD*( 2) C 1- C 6 16.80 0.30 0.063 20. BD ( 2) C 2- C 3 52. BD*( 2) C 4- C 5 18.81 0.29 0.065 20. BD ( 2) C 2- C 3 71. RY ( 3) C 1 1.16 1.74 0.040 20. BD ( 2) C 2- C 3 101. RY ( 3) C 4 0.52 2.16 0.030 20. BD ( 2) C 2- C 3 103. RY ( 5) C 4 0.85 1.08 0.027 21. BD ( 1) C 2- H 19 43. BD*( 1) C 1- C 6 2.81 1.10 0.050 21. BD ( 1) C 2- H 19 46. BD*( 1) C 2- C 3 0.66 1.09 0.024 21. BD ( 1) C 2- H 19 49. BD*( 1) C 3- C 4 3.56 1.04 0.054 21. BD ( 1) C 2- H 19 69. RY ( 1) C 1 0.76 1.74 0.032 21. BD ( 1) C 2- H 19 89. RY ( 1) C 3 0.74 1.76 0.032 22. BD ( 1) C 3- C 4 46. BD*( 1) C 2- C 3 1.85 1.18 0.042 22. BD ( 1) C 3- C 4 48. BD*( 1) C 2- H 19 2.00 1.05 0.041 22. BD ( 1) C 3- C 4 50. BD*( 1) C 3- H 18 0.88 1.04 0.027 22. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 2.14 1.11 0.044 22. BD ( 1) C 3- C 4 53. BD*( 1) C 4- C 11 2.20 1.12 0.044 22. BD ( 1) C 3- C 4 55. BD*( 1) C 5- C 8 2.00 1.14 0.043 22. BD ( 1) C 3- C 4 62. BD*( 1) C 10- C 11 1.32 1.19 0.035 22. BD ( 1) C 3- C 4 79. RY ( 1) C 2 1.06 1.85 0.039 22. BD ( 1) C 3- C 4 80. RY ( 2) C 2 0.83 1.30 0.029 22. BD ( 1) C 3- C 4 110. RY ( 2) C 5 1.01 1.93 0.039 22. BD ( 1) C 3- C 4 160. RY ( 1) C 11 1.07 1.85 0.040 23. BD ( 1) C 3- H 18 42. BD*( 1) C 1- C 2 3.34 1.03 0.052 23. BD ( 1) C 3- H 18 46. BD*( 1) C 2- C 3 0.71 1.09 0.025 23. BD ( 1) C 3- H 18 51. BD*( 1) C 4- C 5 3.65 1.02 0.054 23. BD ( 1) C 3- H 18 79. RY ( 1) C 2 0.83 1.76 0.034 23. BD ( 1) C 3- H 18 99. RY ( 1) C 4 1.02 1.81 0.038 24. BD ( 1) C 4- C 5 49. BD*( 1) C 3- C 4 2.06 1.12 0.043 24. BD ( 1) C 4- C 5 50. BD*( 1) C 3- H 18 1.67 1.03 0.037 24. BD ( 1) C 4- C 5 53. BD*( 1) C 4- C 11 2.07 1.11 0.043 24. BD ( 1) C 4- C 5 54. BD*( 1) C 5- C 6 2.12 1.11 0.043 24. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 8 2.16 1.13 0.044 24. BD ( 1) C 4- C 5 56. BD*( 1) C 6- H 7 1.59 1.03 0.036 24. BD ( 1) C 4- C 5 59. BD*( 1) C 8- H 17 1.70 1.04 0.038 24. BD ( 1) C 4- C 5 65. BD*( 1) C 11- H 12 1.64 1.03 0.037 24. BD ( 1) C 4- C 5 89. RY ( 1) C 3 0.74 1.84 0.033 24. BD ( 1) C 4- C 5 119. RY ( 1) C 6 0.79 1.84 0.034 24. BD ( 1) C 4- C 5 131. RY ( 2) C 8 0.71 1.46 0.029 24. BD ( 1) C 4- C 5 160. RY ( 1) C 11 0.75 1.84 0.033 25. BD ( 2) C 4- C 5 44. BD*( 2) C 1- C 6 18.50 0.27 0.064 25. BD ( 2) C 4- C 5 47. BD*( 2) C 2- C 3 17.69 0.27 0.062 25. BD ( 2) C 4- C 5 58. BD*( 2) C 8- C 9 21.11 0.27 0.068 25. BD ( 2) C 4- C 5 63. BD*( 2) C 10- C 11 17.63 0.27 0.062 25. BD ( 2) C 4- C 5 91. RY ( 3) C 3 1.30 1.64 0.041 25. BD ( 2) C 4- C 5 103. RY ( 5) C 4 0.68 1.06 0.024 25. BD ( 2) C 4- C 5 114. RY ( 6) C 5 0.79 1.09 0.026 25. BD ( 2) C 4- C 5 121. RY ( 3) C 6 1.27 1.69 0.041 25. BD ( 2) C 4- C 5 133. RY ( 4) C 8 2.01 1.05 0.041 25. BD ( 2) C 4- C 5 162. RY ( 3) C 11 1.29 1.64 0.041 26. BD ( 1) C 4- C 11 46. BD*( 1) C 2- C 3 1.32 1.18 0.035 26. BD ( 1) C 4- C 11 49. BD*( 1) C 3- C 4 2.19 1.13 0.044 26. BD ( 1) C 4- C 11 51. BD*( 1) C 4- C 5 2.17 1.11 0.044 26. BD ( 1) C 4- C 11 54. BD*( 1) C 5- C 6 2.03 1.12 0.043 26. BD ( 1) C 4- C 11 62. BD*( 1) C 10- C 11 1.87 1.19 0.042 26. BD ( 1) C 4- C 11 64. BD*( 1) C 10- H 13 2.12 1.04 0.042 26. BD ( 1) C 4- C 11 65. BD*( 1) C 11- H 12 0.89 1.04 0.027 26. BD ( 1) C 4- C 11 89. RY ( 1) C 3 0.99 1.85 0.038 26. BD ( 1) C 4- C 11 110. RY ( 2) C 5 0.93 1.93 0.038 26. BD ( 1) C 4- C 11 150. RY ( 1) C 10 0.98 1.85 0.038 26. BD ( 1) C 4- C 11 151. RY ( 2) C 10 1.01 1.35 0.033 27. BD ( 1) C 5- C 6 43. BD*( 1) C 1- C 6 1.78 1.18 0.041 27. BD ( 1) C 5- C 6 45. BD*( 1) C 1- H 20 2.04 1.05 0.041 27. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 2.22 1.11 0.044 27. BD ( 1) C 5- C 6 53. BD*( 1) C 4- C 11 2.02 1.12 0.042 27. BD ( 1) C 5- C 6 55. BD*( 1) C 5- C 8 2.27 1.14 0.045 27. BD ( 1) C 5- C 6 56. BD*( 1) C 6- H 7 0.86 1.04 0.027 27. BD ( 1) C 5- C 6 57. BD*( 1) C 8- C 9 1.38 1.17 0.036 27. BD ( 1) C 5- C 6 69. RY ( 1) C 1 1.11 1.83 0.040 27. BD ( 1) C 5- C 6 70. RY ( 2) C 1 0.84 1.30 0.030 27. BD ( 1) C 5- C 6 99. RY ( 1) C 4 0.72 1.90 0.033 27. BD ( 1) C 5- C 6 100. RY ( 2) C 4 0.51 1.91 0.028 27. BD ( 1) C 5- C 6 131. RY ( 2) C 8 1.14 1.46 0.036 28. BD ( 1) C 5- C 8 43. BD*( 1) C 1- C 6 1.29 1.19 0.035 28. BD ( 1) C 5- C 8 49. BD*( 1) C 3- C 4 1.95 1.13 0.042 28. BD ( 1) C 5- C 8 51. BD*( 1) C 4- C 5 2.24 1.11 0.045 28. BD ( 1) C 5- C 8 54. BD*( 1) C 5- C 6 2.21 1.13 0.045 28. BD ( 1) C 5- C 8 57. BD*( 1) C 8- C 9 2.03 1.18 0.044 28. BD ( 1) C 5- C 8 59. BD*( 1) C 8- H 17 1.01 1.05 0.029 28. BD ( 1) C 5- C 8 61. BD*( 1) C 9- C 14 2.69 1.04 0.047 28. BD ( 1) C 5- C 8 99. RY ( 1) C 4 0.70 1.90 0.032 28. BD ( 1) C 5- C 8 100. RY ( 2) C 4 0.51 1.91 0.028 28. BD ( 1) C 5- C 8 119. RY ( 1) C 6 1.12 1.85 0.041 28. BD ( 1) C 5- C 8 140. RY ( 1) C 9 2.34 1.87 0.059 29. BD ( 1) C 6- H 7 42. BD*( 1) C 1- C 2 3.36 1.03 0.053 29. BD ( 1) C 6- H 7 43. BD*( 1) C 1- C 6 0.70 1.09 0.025 29. BD ( 1) C 6- H 7 51. BD*( 1) C 4- C 5 3.66 1.02 0.055 29. BD ( 1) C 6- H 7 69. RY ( 1) C 1 0.84 1.74 0.034 29. BD ( 1) C 6- H 7 110. RY ( 2) C 5 0.86 1.83 0.036 30. BD ( 1) C 8- C 9 54. BD*( 1) C 5- C 6 2.53 1.14 0.048 30. BD ( 1) C 8- C 9 55. BD*( 1) C 5- C 8 1.93 1.15 0.042 30. BD ( 1) C 8- C 9 59. BD*( 1) C 8- H 17 1.35 1.06 0.034 30. BD ( 1) C 8- C 9 60. BD*( 1) C 9- C 10 2.69 1.14 0.049 30. BD ( 1) C 8- C 9 61. BD*( 1) C 9- C 14 1.62 1.05 0.037 30. BD ( 1) C 8- C 9 64. BD*( 1) C 10- H 13 1.60 1.05 0.037 30. BD ( 1) C 8- C 9 68. BD*( 1) C 14- H 16 0.79 1.00 0.025 30. BD ( 1) C 8- C 9 109. RY ( 1) C 5 2.63 1.91 0.063 30. BD ( 1) C 8- C 9 150. RY ( 1) C 10 0.67 1.86 0.032 30. BD ( 1) C 8- C 9 172. RY ( 1) C 14 0.72 1.40 0.028 30. BD ( 1) C 8- C 9 174. RY ( 3) C 14 0.62 1.64 0.028 31. BD ( 2) C 8- C 9 52. BD*( 2) C 4- C 5 16.92 0.28 0.062 31. BD ( 2) C 8- C 9 58. BD*( 2) C 8- C 9 0.54 0.29 0.011 31. BD ( 2) C 8- C 9 63. BD*( 2) C 10- C 11 18.78 0.29 0.066 31. BD ( 2) C 8- C 9 67. BD*( 2) C 14- O 15 22.01 0.27 0.069 31. BD ( 2) C 8- C 9 114. RY ( 6) C 5 0.92 1.11 0.029 31. BD ( 2) C 8- C 9 152. RY ( 3) C 10 1.44 1.59 0.043 31. BD ( 2) C 8- C 9 175. RY ( 4) C 14 0.70 2.18 0.035 32. BD ( 1) C 8- H 17 51. BD*( 1) C 4- C 5 3.70 1.01 0.055 32. BD ( 1) C 8- H 17 55. BD*( 1) C 5- C 8 0.55 1.04 0.021 32. BD ( 1) C 8- H 17 57. BD*( 1) C 8- C 9 0.82 1.08 0.027 32. BD ( 1) C 8- H 17 60. BD*( 1) C 9- C 10 4.05 1.03 0.058 32. BD ( 1) C 8- H 17 109. RY ( 1) C 5 0.92 1.80 0.036 32. BD ( 1) C 8- H 17 140. RY ( 1) C 9 0.87 1.78 0.035 33. BD ( 1) C 9- C 10 57. BD*( 1) C 8- C 9 2.65 1.18 0.050 33. BD ( 1) C 9- C 10 59. BD*( 1) C 8- H 17 1.91 1.05 0.040 33. BD ( 1) C 9- C 10 61. BD*( 1) C 9- C 14 0.99 1.04 0.029 33. BD ( 1) C 9- C 10 62. BD*( 1) C 10- C 11 1.82 1.19 0.042 33. BD ( 1) C 9- C 10 64. BD*( 1) C 10- H 13 0.91 1.04 0.027 33. BD ( 1) C 9- C 10 65. BD*( 1) C 11- H 12 2.18 1.04 0.043 33. BD ( 1) C 9- C 10 66. BD*( 1) C 14- O 15 1.23 1.19 0.034 33. BD ( 1) C 9- C 10 130. RY ( 1) C 8 0.92 1.78 0.036 33. BD ( 1) C 9- C 10 160. RY ( 1) C 11 0.89 1.85 0.036 33. BD ( 1) C 9- C 10 161. RY ( 2) C 11 1.13 1.36 0.035 33. BD ( 1) C 9- C 10 174. RY ( 3) C 14 0.59 1.63 0.028 34. BD ( 1) C 9- C 14 55. BD*( 1) C 5- C 8 2.24 1.14 0.045 34. BD ( 1) C 9- C 14 57. BD*( 1) C 8- C 9 1.49 1.17 0.037 34. BD ( 1) C 9- C 14 60. BD*( 1) C 9- C 10 1.17 1.12 0.032 34. BD ( 1) C 9- C 14 62. BD*( 1) C 10- C 11 1.66 1.19 0.040 34. BD ( 1) C 9- C 14 130. RY ( 1) C 8 1.43 1.78 0.045 34. BD ( 1) C 9- C 14 150. RY ( 1) C 10 1.10 1.84 0.040 34. BD ( 1) C 9- C 14 182. RY ( 1) O 15 0.98 1.73 0.037 35. BD ( 1) C 10- C 11 49. BD*( 1) C 3- C 4 2.38 1.15 0.047 35. BD ( 1) C 10- C 11 53. BD*( 1) C 4- C 11 1.93 1.14 0.042 35. BD ( 1) C 10- C 11 60. BD*( 1) C 9- C 10 2.04 1.14 0.043 35. BD ( 1) C 10- C 11 61. BD*( 1) C 9- C 14 2.43 1.05 0.045 35. BD ( 1) C 10- C 11 64. BD*( 1) C 10- H 13 1.36 1.06 0.034 35. BD ( 1) C 10- C 11 65. BD*( 1) C 11- H 12 1.37 1.06 0.034 35. BD ( 1) C 10- C 11 100. RY ( 2) C 4 2.14 1.93 0.057 35. BD ( 1) C 10- C 11 141. RY ( 2) C 9 1.95 1.80 0.053 35. BD ( 1) C 10- C 11 170. RY ( 1) H 12 0.51 1.18 0.022 36. BD ( 2) C 10- C 11 52. BD*( 2) C 4- C 5 18.39 0.29 0.065 36. BD ( 2) C 10- C 11 58. BD*( 2) C 8- C 9 16.56 0.30 0.063 36. BD ( 2) C 10- C 11 103. RY ( 5) C 4 0.80 1.09 0.026 36. BD ( 2) C 10- C 11 142. RY ( 3) C 9 0.94 1.82 0.037 37. BD ( 1) C 10- H 13 53. BD*( 1) C 4- C 11 3.43 1.04 0.053 37. BD ( 1) C 10- H 13 57. BD*( 1) C 8- C 9 3.35 1.09 0.054 37. BD ( 1) C 10- H 13 62. BD*( 1) C 10- C 11 0.70 1.10 0.025 37. BD ( 1) C 10- H 13 140. RY ( 1) C 9 0.51 1.78 0.027 37. BD ( 1) C 10- H 13 160. RY ( 1) C 11 0.74 1.76 0.032 38. BD ( 1) C 11- H 12 51. BD*( 1) C 4- C 5 3.62 1.02 0.054 38. BD ( 1) C 11- H 12 60. BD*( 1) C 9- C 10 3.41 1.03 0.053 38. BD ( 1) C 11- H 12 62. BD*( 1) C 10- C 11 0.72 1.10 0.025 38. BD ( 1) C 11- H 12 100. RY ( 2) C 4 0.97 1.82 0.037 38. BD ( 1) C 11- H 12 150. RY ( 1) C 10 0.77 1.76 0.033 39. BD ( 1) C 14- O 15 60. BD*( 1) C 9- C 10 1.04 1.44 0.035 39. BD ( 1) C 14- O 15 61. BD*( 1) C 9- C 14 0.52 1.35 0.024 39. BD ( 1) C 14- O 15 141. RY ( 2) C 9 1.26 2.09 0.046 40. BD ( 2) C 14- O 15 58. BD*( 2) C 8- C 9 5.21 0.41 0.041 41. BD ( 1) C 14- H 16 57. BD*( 1) C 8- C 9 3.48 1.10 0.055 41. BD ( 1) C 14- H 16 140. RY ( 1) C 9 0.73 1.80 0.032 41. BD ( 1) C 14- H 16 182. RY ( 1) O 15 1.09 1.65 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C11H8O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.20212 2. CR ( 1) C 2 2.00000 -10.20440 3. CR ( 1) C 3 2.00000 -10.20209 4. CR ( 1) C 4 2.00000 -10.21262 5. CR ( 1) C 5 2.00000 -10.21034 6. CR ( 1) C 6 2.00000 -10.20271 7. CR ( 1) C 8 2.00000 -10.20601 8. CR ( 1) C 9 2.00000 -10.20388 9. CR ( 1) C 10 2.00000 -10.20628 10. CR ( 1) C 11 2.00000 -10.20352 11. CR ( 1) C 14 2.00000 -10.27308 12. CR ( 1) O 15 2.00000 -19.14304 13. LP ( 1) O 15 1.98368 -0.55464 172(v),61(v),68(v) 14. LP ( 2) O 15 1.88164 -0.25799 68(v),61(v),173(v),176(v) 192(r) 15. BD ( 1) C 1- C 2 1.98038 -0.58345 56(v),50(v),46(g),43(g) 120(v),90(v),45(g),48(g) 89(v),119(v) 16. BD ( 1) C 1- C 6 1.98171 -0.60083 55(v),54(g),42(g),48(v) 110(v),56(g),45(g),79(v) 109(v),80(v),129(v) 17. BD ( 2) C 1- C 6 1.73861 -0.25910 47(v),52(v),81(v),114(v) 18. BD ( 1) C 1- H 20 1.98337 -0.49270 54(v),46(v),119(v),79(v) 43(g) 19. BD ( 1) C 2- C 3 1.98146 -0.60091 53(v),99(v),49(g),42(g) 45(v),50(g),48(g),69(v) 70(v) 20. BD ( 2) C 2- C 3 1.73407 -0.25955 52(v),44(v),71(v),103(v) 101(v) 21. BD ( 1) C 2- H 19 1.98328 -0.49366 49(v),43(v),69(v),89(v) 46(g) 22. BD ( 1) C 3- C 4 1.97637 -0.58298 53(g),51(g),55(v),48(v) 46(g),62(v),160(v),79(v) 110(v),50(g),80(v) 23. BD ( 1) C 3- H 18 1.98233 -0.49241 51(v),42(v),99(v),79(v) 46(g) 24. BD ( 1) C 4- C 5 1.96741 -0.57384 55(g),54(g),53(g),49(g) 59(v),50(v),65(v),56(v) 119(v),160(v),89(v),131(v) 25. BD ( 2) C 4- C 5 1.51464 -0.23913 58(v),44(v),47(v),63(v) 133(v),91(v),162(v),121(v) 114(g),103(g) 26. BD ( 1) C 4- C 11 1.97623 -0.58263 49(g),51(g),64(v),54(v) 62(g),46(v),151(v),89(v) 150(v),110(v),65(g) 27. BD ( 1) C 5- C 6 1.97622 -0.58097 55(g),51(g),45(v),53(v) 43(g),57(v),131(v),69(v) 56(g),70(v),99(v),100(v) 28. BD ( 1) C 5- C 8 1.97605 -0.58592 61(v),140(v),51(g),54(g) 57(g),49(v),43(v),119(v) 59(g),99(v),100(v) 29. BD ( 1) C 6- H 7 1.98228 -0.49155 51(v),42(v),110(v),69(v) 43(g) 30. BD ( 1) C 8- C 9 1.97548 -0.59847 60(g),109(v),54(v),55(g) 61(g),64(v),59(g),68(v) 172(v),150(v),174(v) 31. BD ( 2) C 8- C 9 1.67683 -0.25610 67(v),63(v),52(v),152(v) 114(v),175(v),58(g) 32. BD ( 1) C 8- H 17 1.98070 -0.48736 60(v),51(v),109(v),140(v) 57(g),55(g) 33. BD ( 1) C 9- C 10 1.97627 -0.58584 57(g),65(v),59(v),62(g) 66(v),161(v),61(g),130(v) 64(g),160(v),174(v) 34. BD ( 1) C 9- C 14 1.98368 -0.58216 55(v),62(v),57(g),130(v) 60(g),150(v),182(v) 35. BD ( 1) C 10- C 11 1.98084 -0.60300 61(v),49(v),100(v),60(g) 141(v),53(g),65(g),64(g) 170(v) 36. BD ( 2) C 10- C 11 1.74158 -0.26188 52(v),58(v),142(v),103(v) 37. BD ( 1) C 10- H 13 1.98208 -0.49613 53(v),57(v),160(v),62(g) 140(v) 38. BD ( 1) C 11- H 12 1.98233 -0.49319 51(v),60(v),100(v),150(v) 62(g) 39. BD ( 1) C 14- O 15 1.99667 -0.89933 141(v),60(v),61(g) 40. BD ( 2) C 14- O 15 1.97951 -0.37257 58(v) 41. BD ( 1) C 14- H 16 1.98897 -0.50827 57(v),182(v),140(v) ------ non-Lewis ---------------------------------- 42. BD*( 1) C 1- C 2 0.01594 0.54136 43. BD*( 1) C 1- C 6 0.01233 0.60330 44. BD*( 2) C 1- C 6 0.23938 0.03574 45. BD*( 1) C 1- H 20 0.01200 0.46415 46. BD*( 1) C 2- C 3 0.01247 0.60006 47. BD*( 2) C 2- C 3 0.24606 0.03432 48. BD*( 1) C 2- H 19 0.01190 0.46347 49. BD*( 1) C 3- C 4 0.02063 0.54293 50. BD*( 1) C 3- H 18 0.01307 0.45700 51. BD*( 1) C 4- C 5 0.03226 0.52689 52. BD*( 2) C 4- C 5 0.46991 0.02648 53. BD*( 1) C 4- C 11 0.02089 0.53913 54. BD*( 1) C 5- C 6 0.02124 0.53926 55. BD*( 1) C 5- C 8 0.01897 0.55441 56. BD*( 1) C 6- H 7 0.01280 0.45955 57. BD*( 1) C 8- C 9 0.02035 0.59145 58. BD*( 2) C 8- C 9 0.29452 0.03496 59. BD*( 1) C 8- H 17 0.01617 0.46588 60. BD*( 1) C 9- C 10 0.02260 0.53915 61. BD*( 1) C 9- C 14 0.06057 0.44939 62. BD*( 1) C 10- C 11 0.01119 0.60462 63. BD*( 2) C 10- C 11 0.23908 0.03359 64. BD*( 1) C 10- H 13 0.01429 0.45454 65. BD*( 1) C 11- H 12 0.01317 0.45596 66. BD*( 1) C 14- O 15 0.00292 0.60407 67. BD*( 2) C 14- O 15 0.11172 0.01413 68. BD*( 1) C 14- H 16 0.06245 0.40080 69. RY ( 1) C 1 0.00475 1.25073 70. RY ( 2) C 1 0.00207 0.71618 71. RY ( 3) C 1 0.00067 1.48066 72. RY ( 4) C 1 0.00041 1.13018 73. RY ( 5) C 1 0.00012 2.06588 74. RY ( 6) C 1 0.00009 1.61826 75. RY ( 7) C 1 0.00004 3.79859 76. RY ( 8) C 1 0.00000 2.25926 77. RY ( 9) C 1 0.00000 1.72679 78. RY (10) C 1 0.00000 2.31572 79. RY ( 1) C 2 0.00450 1.26282 80. RY ( 2) C 2 0.00211 0.71318 81. RY ( 3) C 2 0.00069 1.60761 82. RY ( 4) C 2 0.00042 1.00380 83. RY ( 5) C 2 0.00013 1.96928 84. RY ( 6) C 2 0.00009 1.62878 85. RY ( 7) C 2 0.00004 3.88106 86. RY ( 8) C 2 0.00000 2.23845 87. RY ( 9) C 2 0.00000 1.72314 88. RY (10) C 2 0.00000 2.32762 89. RY ( 1) C 3 0.00450 1.26782 90. RY ( 2) C 3 0.00204 0.78139 91. RY ( 3) C 3 0.00067 1.39933 92. RY ( 4) C 3 0.00043 1.19326 93. RY ( 5) C 3 0.00014 1.13528 94. RY ( 6) C 3 0.00008 2.53430 95. RY ( 7) C 3 0.00004 3.85044 96. RY ( 8) C 3 0.00001 1.75509 97. RY ( 9) C 3 0.00000 2.24042 98. RY (10) C 3 0.00000 2.35256 99. RY ( 1) C 4 0.00453 1.31554 100. RY ( 2) C 4 0.00417 1.32662 101. RY ( 3) C 4 0.00066 1.89751 102. RY ( 4) C 4 0.00061 1.80122 103. RY ( 5) C 4 0.00025 0.82543 104. RY ( 6) C 4 0.00023 1.36256 105. RY ( 7) C 4 0.00013 2.72104 106. RY ( 8) C 4 0.00002 2.63994 107. RY ( 9) C 4 0.00002 3.29082 108. RY (10) C 4 0.00000 2.37679 109. RY ( 1) C 5 0.00440 1.31307 110. RY ( 2) C 5 0.00434 1.34245 111. RY ( 3) C 5 0.00063 1.89149 112. RY ( 4) C 5 0.00059 1.78713 113. RY ( 5) C 5 0.00025 1.39696 114. RY ( 6) C 5 0.00023 0.85183 115. RY ( 7) C 5 0.00014 2.66857 116. RY ( 8) C 5 0.00003 3.06519 117. RY ( 9) C 5 0.00002 2.89253 118. RY (10) C 5 0.00000 2.39218 119. RY ( 1) C 6 0.00467 1.26200 120. RY ( 2) C 6 0.00211 0.77959 121. RY ( 3) C 6 0.00070 1.45520 122. RY ( 4) C 6 0.00041 1.14106 123. RY ( 5) C 6 0.00015 1.16168 124. RY ( 6) C 6 0.00008 2.51732 125. RY ( 7) C 6 0.00004 3.84015 126. RY ( 8) C 6 0.00001 1.75263 127. RY ( 9) C 6 0.00000 2.27061 128. RY (10) C 6 0.00000 2.34385 129. RY ( 1) H 7 0.00094 0.58229 130. RY ( 1) C 8 0.00543 1.19317 131. RY ( 2) C 8 0.00336 0.88119 132. RY ( 3) C 8 0.00066 1.76759 133. RY ( 4) C 8 0.00050 0.81233 134. RY ( 5) C 8 0.00017 1.27631 135. RY ( 6) C 8 0.00007 2.34470 136. RY ( 7) C 8 0.00004 3.81493 137. RY ( 8) C 8 0.00002 1.76969 138. RY ( 9) C 8 0.00001 2.47442 139. RY (10) C 8 0.00000 2.40535 140. RY ( 1) C 9 0.00523 1.28866 141. RY ( 2) C 9 0.00408 1.19562 142. RY ( 3) C 9 0.00072 1.55568 143. RY ( 4) C 9 0.00064 1.32946 144. RY ( 5) C 9 0.00050 1.08079 145. RY ( 6) C 9 0.00025 1.87199 146. RY ( 7) C 9 0.00014 2.48390 147. RY ( 8) C 9 0.00008 3.62952 148. RY ( 9) C 9 0.00003 2.54174 149. RY (10) C 9 0.00000 2.35137 150. RY ( 1) C 10 0.00473 1.26242 151. RY ( 2) C 10 0.00208 0.77097 152. RY ( 3) C 10 0.00075 1.33170 153. RY ( 4) C 10 0.00045 1.25633 154. RY ( 5) C 10 0.00012 1.33273 155. RY ( 6) C 10 0.00008 2.48118 156. RY ( 7) C 10 0.00003 3.72946 157. RY ( 8) C 10 0.00001 1.74724 158. RY ( 9) C 10 0.00001 2.24015 159. RY (10) C 10 0.00000 2.36996 160. RY ( 1) C 11 0.00466 1.26397 161. RY ( 2) C 11 0.00228 0.77203 162. RY ( 3) C 11 0.00064 1.40393 163. RY ( 4) C 11 0.00047 1.18228 164. RY ( 5) C 11 0.00017 1.17357 165. RY ( 6) C 11 0.00008 2.63382 166. RY ( 7) C 11 0.00004 3.75005 167. RY ( 8) C 11 0.00001 1.76018 168. RY ( 9) C 11 0.00000 2.38966 169. RY (10) C 11 0.00000 2.21739 170. RY ( 1) H 12 0.00097 0.57894 171. RY ( 1) H 13 0.00121 0.58599 172. RY ( 1) C 14 0.01240 0.80520 173. RY ( 2) C 14 0.00444 2.06167 174. RY ( 3) C 14 0.00203 1.04073 175. RY ( 4) C 14 0.00128 1.92202 176. RY ( 5) C 14 0.00020 1.30006 177. RY ( 6) C 14 0.00007 0.71866 178. RY ( 7) C 14 0.00007 3.76550 179. RY ( 8) C 14 0.00001 1.78655 180. RY ( 9) C 14 0.00000 2.22500 181. RY (10) C 14 0.00000 2.20579 182. RY ( 1) O 15 0.00243 1.14573 183. RY ( 2) O 15 0.00038 1.01462 184. RY ( 3) O 15 0.00023 1.68853 185. RY ( 4) O 15 0.00004 2.60014 186. RY ( 5) O 15 0.00002 1.80282 187. RY ( 6) O 15 0.00000 2.24934 188. RY ( 7) O 15 0.00000 1.87372 189. RY ( 8) O 15 0.00000 3.07688 190. RY ( 9) O 15 0.00000 1.93222 191. RY (10) O 15 0.00000 1.80728 192. RY ( 1) H 16 0.00320 0.63994 193. RY ( 1) H 17 0.00210 0.60317 194. RY ( 1) H 18 0.00098 0.58047 195. RY ( 1) H 19 0.00075 0.57235 196. RY ( 1) H 20 0.00074 0.57423 ------------------------------- Total Lewis 79.84465 ( 97.3715%) Valence non-Lewis 2.02888 ( 2.4742%) Rydberg non-Lewis 0.12647 ( 0.1542%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 17 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 D 14 15 S 14 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3720638 words of 99872116 available 200 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 23 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.41 above minimum (rhomin=2.15535) Initial loops searched 217 bonding pattern(s); 3 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.00 kcal/mol for reference 3 Reference 1: rho*=2.15535, f(w)=0.97205 converged after 115 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 2: rho*=2.46890, f(w)=0.97645 converged after 152 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.52246, f(w)=0.97689 converged after 154 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref( 3): D(W)=0.03627, F(W)=0.28895 converged after 220 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.24053 2.15535 0.07415 0.97205 0.98297 0.98297 2 0.38493 2.46890 0.08816 0.97645 0.98564 0.98564 3 0.37454 2.52246 0.08985 0.97689 0.98590 0.98590 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 1 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 11. C 0 0 0 1 0 0 0 0 0 2 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 1 0 0 0 0 0 2 1 0 15. O 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 18. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 0 1 2. C 0 1 0 3. C 1 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. C 0 0 0 9. C 0 0 0 10. C 0 0 0 11. C 0 0 0 12. H 0 0 0 13. H 0 0 0 14. C 0 0 0 15. O 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.45 2* 18.84 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11) 3* 14.92 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 4 2.61 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 5 2.33 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 14, ( C 10- C 11), ( C 14- O 15), O 15 6 2.25 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 7 2.16 ( C 8- C 9), C 9- C 14, ( C 14- O 15), O 15 8 1.81 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 10- C 11), C 10 9 1.59 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 10 1.39 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 14, ( C 14- O 15), O 15 11 1.28 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 14- O 15, ( C 14- H 16), ( O 15), H 16 12 1.25 C 14- O 15, ( C 14- H 16), ( O 15), H 16 13 (2) 1.19 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 9- C 14), ( C 10- C 11), C 14- O 15, C 9, ( O 15) 14 (2) 1.15 ( C 9- C 14), C 14- O 15, C 9, ( O 15) 15 0.99 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 16 0.97 ( C 3- C 4), C 4- C 11, ( C 10- C 11), C 10 17 0.80 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 14- O 15, ( C 14- H 16), ( O 15), H 16 18 (2) 0.74 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 9- C 14), C 14- O 15, C 9, ( O 15) 19 0.70 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9 20 0.63 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 21 0.63 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 2 22 0.55 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5 23 0.43 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 2 24 0.41 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 25 0.36 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 14, ( C 10- C 11), ( C 14- O 15), C 10 26 0.33 ( C 8- C 9), C 9- C 14, ( C 14- O 15), C 8 27 0.32 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 28 0.24 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 4 29 0.24 ( C 4- C 11), C 10- C 11, ( C 10- H 13), C 4 30 0.24 ( C 1- C 2), C 1- C 6, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 31 0.23 ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 3 32 0.23 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 33 0.22 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- H 17), ( C 10- C 11), C 10 34 0.22 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 14, ( C 14- O 15), C 8 35 0.21 C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10 36 0.19 C 2- C 3, ( C 2- H 19), ( C 3- C 4), C 4 37 0.19 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4 38 0.19 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 39 0.19 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 40 0.19 ( C 1- C 2), C 2- C 3, ( C 3- H 18), C 1 41 0.18 C 1- C 6, ( C 1- H 20), ( C 5- C 6), C 5 42 0.18 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4 43 0.18 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), C 5 44 0.17 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 45 0.17 ( C 4- C 5), C 4- C 11, ( C 11- H 12), C 5 46 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 14, ( C 10- C 11), ( C 14- H 16), C 8 47 0.16 ( C 8- C 9), C 9- C 14, ( C 14- H 16), C 8 48 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 49 0.15 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 11), ( C 5- C 6), C 10- C 11, ( C 10- H 13), C 4 50 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 19 51 0.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10 52 0.13 C 2- C 3, ( C 2- H 19), ( C 3- C 4), H 19 53 0.12 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 18 54 0.12 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 7 55 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 13), H 13 56 0.12 ( C 1- C 2), C 2- C 3, ( C 3- H 18), H 18 57 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), H 13 58 0.12 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 59 0.12 ( C 4- C 11), C 10- C 11, ( C 10- H 13), H 13 60 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 8- C 9), ( C 8- H 17), C 9- C 10, ( C 10- C 11), C 8, H 17 61 0.12 ( C 8- C 9), C 9- C 10, ( C 10- H 13), H 13 62 0.12 C 3- C 4, ( C 3- H 18), ( C 4- C 5), H 18 63 0.12 ( C 5- C 8), ( C 8- H 17), C 8, H 17 64 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 18), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 18 65 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), H 12 66 0.12 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 67 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 7 68 0.12 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 20 69 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 8- C 9), ( C 10- C 11), C 8, C 9 70 0.12 ( C 4- C 5), C 4- C 11, ( C 11- H 12), H 12 71 0.12 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 11- H 12), C 9 72 0.11 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 6- H 7), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 2 73 0.11 C 1- C 6, ( C 1- H 20), ( C 5- C 6), H 20 74 0.11 ( C 8- C 9), ( C 9- C 10), C 8, C 9 75 0.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 76 0.11 ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 77 0.11 ( C 3- C 4), C 4- C 11, ( C 10- C 11), C 3 78 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), ( C 8- C 9), ( C 8- H 17), C 9- C 10, ( C 10- C 11), C 8, H 17 79 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, C 5- C 8, ( C 8- C 9), ( C 8- H 17), C 9- C 10, ( C 10- C 11), C 4 80 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 19), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 81 0.11 ( C 4- C 5), C 5- C 8, ( C 8- H 17), C 4 82 0.11 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 18), C 4- C 5, ( C 5- C 6), C 1 83 0.11 ( C 8- C 9), ( C 8- H 17), C 8, H 17 84 0.11 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 18), ( C 4- C 5), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 85 0.10 ( C 2- C 3), ( C 3- C 4), C 2, C 3 86 0.10 ( C 1- C 6), ( C 5- C 6), C 1, C 6 87 0.10 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 20), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 88 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- C 9), C 9- C 14, ( C 14- H 16), C 8 89 0.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 10- C 11), C 5 90 0.10 ( C 9- C 10), C 9- C 14, ( C 14- O 15), O 15 91 0.10 C 3- C 4, ( C 3- H 18), ( C 4- C 5), C 5 92 0.10 ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 6 93 0.10 ( C 1- C 2), C 1- C 6, ( C 3- C 4), ( C 3- C 4), C 4- C 11, ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 2, C 3 94 0.10 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 11, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1, C 6 95-287 9.55 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0163 1.3521 0.0000 0.0000 0.0000 1.6311 0.0000 0.0000 0.0000 c --- 1.3269 0.0000 0.0000 0.0000 1.5960 0.0000 0.0000 0.0000 i --- 0.0251 0.0000 0.0000 0.0000 0.0351 0.0000 0.0000 0.0000 2. C t 1.3521 0.0213 1.6226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3269 --- 1.5945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0251 --- 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.6226 0.0213 1.3409 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.5945 --- 1.2678 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0280 --- 0.0732 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.3409 0.0294 1.2467 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.2678 --- 1.2046 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0732 --- 0.0421 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.2467 0.0331 1.3344 0.0000 1.3357 0.0000 c 0.0000 0.0000 0.0000 1.2046 --- 1.2756 0.0000 1.2708 0.0000 i 0.0000 0.0000 0.0000 0.0421 --- 0.0588 0.0000 0.0649 0.0000 6. C t 1.6311 0.0000 0.0000 0.0000 1.3344 0.0221 0.9847 0.0000 0.0000 c 1.5960 0.0000 0.0000 0.0000 1.2756 --- 0.7423 0.0000 0.0000 i 0.0351 0.0000 0.0000 0.0000 0.0588 --- 0.2424 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 0.0077 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7423 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2424 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 1.3357 0.0000 0.0000 0.0585 1.5444 c 0.0000 0.0000 0.0000 0.0000 1.2708 0.0000 0.0000 --- 1.4556 i 0.0000 0.0000 0.0000 0.0000 0.0649 0.0000 0.0000 --- 0.0888 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5444 0.0759 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4556 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0888 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3268 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2622 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0646 11. C t 0.0000 0.0000 0.0000 1.3306 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2541 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0765 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0351 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9028 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1323 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7242 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2580 0.0000 18. H t 0.0000 0.0000 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2427 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9846 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7449 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2397 4. C t 0.0000 1.3306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7242 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2580 0.0000 9. C t 1.3268 0.0000 0.0000 0.0000 1.0351 0.0000 0.0000 0.0000 0.0000 c 1.2622 0.0000 0.0000 0.0000 0.9028 0.0000 0.0000 0.0000 0.0000 i 0.0646 0.0000 0.0000 0.0000 0.1323 0.0000 0.0000 0.0000 0.0000 10. C t 0.0468 1.6022 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.5574 0.0000 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0448 0.0000 0.2416 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.6022 0.0385 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.5574 --- 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0448 --- 0.2411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9846 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7435 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2411 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9841 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7425 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2416 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0016 1.9942 0.9624 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 1.3164 0.7893 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.6779 0.1731 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 1.9942 1.9963 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3164 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.6779 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9624 0.0000 0.0333 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7893 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1731 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.0000 0.9855 c 0.0000 0.7426 i 0.0000 0.2429 2. C t 0.9855 0.0000 c 0.7428 0.0000 i 0.2427 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0072 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0073 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9687 3.6656 0.3031 2. C 3.9602 3.6643 0.2959 3. C 3.9481 3.6072 0.3409 4. C 3.9182 3.7264 0.1918 5. C 3.9168 3.7510 0.1658 6. C 3.9502 3.6138 0.3363 7. H 0.9847 0.7423 0.2424 8. C 3.8623 3.4507 0.4117 9. C 3.9063 3.6206 0.2856 10. C 3.9130 3.5621 0.3509 11. C 3.9174 3.5550 0.3624 12. H 0.9846 0.7435 0.2411 13. H 0.9841 0.7425 0.2416 14. C 3.9917 3.0085 0.9833 15. O 1.9942 1.3164 0.6779 16. H 0.9624 0.7893 0.1731 17. H 0.9822 0.7242 0.2580 18. H 0.9846 0.7449 0.2397 19. H 0.9855 0.7428 0.2427 20. H 0.9855 0.7426 0.2429 $NRTSTR STR ! Wgt = 20.45% LONE 15 2 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 19 D 3 4 S 3 18 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 17 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 D 14 15 S 14 16 END END STR ! Wgt = 18.84% LONE 15 2 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 S 4 5 D 4 11 S 5 6 D 5 8 S 6 7 S 8 9 S 8 17 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 D 14 15 S 14 16 END END STR ! Wgt = 14.92% LONE 15 2 END BOND S 1 2 D 1 6 S 1 20 D 2 3 S 2 19 S 3 4 S 3 18 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 17 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 D 14 15 S 14 16 END END $END Maximum scratch memory used by NBO was 3870755 words Maximum scratch memory used by G09NBO was 214330 words Read Unf file /scratch/webmo-13362/114009/Gau-9657.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C11H8O 3-formylnaphthalene NAtoms= 20 NBasis= 196 NBsUse= 196 ICharg= 0 Multip= 1 NE= 82 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -499.217301625 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C11H8O1\BESSELMAN\25-Apr-2017\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C11H8O 3-formylnaphthalene\\0,1\C\C,1,1.417681925\C,2,1.376923194,1,1 20.516552\C,3,1.419947193,2,120.7630376,1,0.,0\C,4,1.436464791,3,118.7 584782,2,0.,0\C,1,1.375451333,2,120.2266875,3,0.,0\H,6,1.087157856,1,1 20.5990324,2,180.,0\C,5,1.413928109,6,122.1151248,1,180.,0\C,8,1.38461 0657,5,120.9666811,6,180.,0\C,9,1.420706556,8,119.9722454,5,0.,0\C,10, 1.374086199,9,120.4298868,8,0.,0\H,11,1.087280264,10,120.4712655,9,180 .,0\H,10,1.087912071,9,119.1668346,8,180.,0\C,9,1.480083043,8,120.1717 576,5,180.,0\O,14,1.216767263,9,124.912193,8,0.,0\H,14,1.11334755,9,11 4.5485363,8,180.,0\H,8,1.086853403,5,120.2952238,6,0.,0\H,3,1.08731678 5,4,118.8149732,5,180.,0\H,2,1.086608763,1,119.5151114,6,180.,0\H,1,1. 086368779,2,119.6144906,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\ HF=-499.2173016\RMSD=8.354e-09\Dipole=-0.880654,0.,1.0751591\Quadrupol e=2.4320768,-2.4714155,0.0393386,0.,6.8552628,0.\PG=CS [SG(C11H8O1)]\\ @ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 1 minutes 21.2 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:38:40 2017.