Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5235683.cx1/Gau-5568.inp -scrdir=/tmp/pbs.5235683.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 5569. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 4-Mar-2011 ****************************************** %nosave %chk=ras14_14_MMM_24210_8P ------------------------ #p HF/4-31G opt pop=full ------------------------ 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Mar 4 17:55:56 2011, MaxMem= 0 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) ---------------------------------------- Pyracylene S0 optimised geometry with HF ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0. 0. 0.67 6 0. 0. -0.67 6 0. 1.18237 -1.43079 6 0. -1.18237 -1.43079 6 0. 2.37229 -0.72735 6 0. -2.37229 -0.72735 6 0. 2.37229 0.72735 6 0. -2.37229 0.72735 6 0. 1.18237 1.43079 6 0. -1.18237 1.43079 6 0. 0.68551 -2.83962 6 0. -0.68551 -2.83962 6 0. -0.68551 2.83962 6 0. 0.68551 2.83962 1 0. 3.32183 -1.22612 1 0. -3.32183 -1.22612 1 0. 3.32183 1.22612 1 0. -3.32183 1.22612 1 0. 1.30105 -3.71358 1 0. -1.30105 -3.71358 1 0. -1.30105 3.71358 1 0. 1.30105 3.71358 NAtoms= 22 NQM= 22 NQMF= 0 NMic= 0 NMicF= 0 NTot= 22. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 17:55:56 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.34 estimate D2E/DX2 ! ! R2 R(1,9) 1.406 estimate D2E/DX2 ! ! R3 R(1,10) 1.406 estimate D2E/DX2 ! ! R4 R(2,3) 1.406 estimate D2E/DX2 ! ! R5 R(2,4) 1.406 estimate D2E/DX2 ! ! R6 R(3,5) 1.3823 estimate D2E/DX2 ! ! R7 R(3,11) 1.4939 estimate D2E/DX2 ! ! R8 R(4,6) 1.3823 estimate D2E/DX2 ! ! R9 R(4,12) 1.4939 estimate D2E/DX2 ! ! R10 R(5,7) 1.4547 estimate D2E/DX2 ! ! R11 R(5,15) 1.0726 estimate D2E/DX2 ! ! R12 R(6,8) 1.4547 estimate D2E/DX2 ! ! R13 R(6,16) 1.0726 estimate D2E/DX2 ! ! R14 R(7,9) 1.3823 estimate D2E/DX2 ! ! R15 R(7,17) 1.0726 estimate D2E/DX2 ! ! R16 R(8,10) 1.3823 estimate D2E/DX2 ! ! R17 R(8,18) 1.0726 estimate D2E/DX2 ! ! R18 R(9,14) 1.4939 estimate D2E/DX2 ! ! R19 R(10,13) 1.4939 estimate D2E/DX2 ! ! R20 R(11,12) 1.371 estimate D2E/DX2 ! ! R21 R(11,19) 1.069 estimate D2E/DX2 ! ! R22 R(12,20) 1.069 estimate D2E/DX2 ! ! R23 R(13,14) 1.371 estimate D2E/DX2 ! ! R24 R(13,21) 1.069 estimate D2E/DX2 ! ! R25 R(14,22) 1.069 estimate D2E/DX2 ! ! A1 A(2,1,9) 122.7591 estimate D2E/DX2 ! ! A2 A(2,1,10) 122.7591 estimate D2E/DX2 ! ! A3 A(9,1,10) 114.4819 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7591 estimate D2E/DX2 ! ! A5 A(1,2,4) 122.7591 estimate D2E/DX2 ! ! A6 A(3,2,4) 114.4819 estimate D2E/DX2 ! ! A7 A(2,3,5) 116.6508 estimate D2E/DX2 ! ! A8 A(2,3,11) 103.3325 estimate D2E/DX2 ! ! A9 A(5,3,11) 140.0166 estimate D2E/DX2 ! ! A10 A(2,4,6) 116.6508 estimate D2E/DX2 ! ! A11 A(2,4,12) 103.3325 estimate D2E/DX2 ! ! A12 A(6,4,12) 140.0166 estimate D2E/DX2 ! ! A13 A(3,5,7) 120.5901 estimate D2E/DX2 ! ! A14 A(3,5,15) 121.698 estimate D2E/DX2 ! ! A15 A(7,5,15) 117.7118 estimate D2E/DX2 ! ! A16 A(4,6,8) 120.5901 estimate D2E/DX2 ! ! A17 A(4,6,16) 121.698 estimate D2E/DX2 ! ! A18 A(8,6,16) 117.7118 estimate D2E/DX2 ! ! A19 A(5,7,9) 120.5901 estimate D2E/DX2 ! ! A20 A(5,7,17) 117.7118 estimate D2E/DX2 ! ! A21 A(9,7,17) 121.698 estimate D2E/DX2 ! ! A22 A(6,8,10) 120.5901 estimate D2E/DX2 ! ! A23 A(6,8,18) 117.7118 estimate D2E/DX2 ! ! A24 A(10,8,18) 121.698 estimate D2E/DX2 ! ! A25 A(1,9,7) 116.6508 estimate D2E/DX2 ! ! A26 A(1,9,14) 103.3325 estimate D2E/DX2 ! ! A27 A(7,9,14) 140.0166 estimate D2E/DX2 ! ! A28 A(1,10,8) 116.6508 estimate D2E/DX2 ! ! A29 A(1,10,13) 103.3325 estimate D2E/DX2 ! ! A30 A(8,10,13) 140.0166 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4265 estimate D2E/DX2 ! ! A32 A(3,11,19) 125.416 estimate D2E/DX2 ! ! A33 A(12,11,19) 125.1575 estimate D2E/DX2 ! ! A34 A(4,12,11) 109.4265 estimate D2E/DX2 ! ! A35 A(4,12,20) 125.416 estimate D2E/DX2 ! ! A36 A(11,12,20) 125.1575 estimate D2E/DX2 ! ! A37 A(10,13,14) 109.4265 estimate D2E/DX2 ! ! A38 A(10,13,21) 125.416 estimate D2E/DX2 ! ! A39 A(14,13,21) 125.1575 estimate D2E/DX2 ! ! A40 A(9,14,13) 109.4265 estimate D2E/DX2 ! ! A41 A(9,14,22) 125.416 estimate D2E/DX2 ! ! A42 A(13,14,22) 125.1575 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,9,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,9,14) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,9,7) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,9,14) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,10,8) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,10,13) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,10,8) 180.0 estimate D2E/DX2 ! ! D12 D(9,1,10,13) 0.0 estimate D2E/DX2 ! ! D13 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(4,2,3,5) 180.0 estimate D2E/DX2 ! ! D16 D(4,2,3,11) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D18 D(1,2,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(3,2,4,6) 180.0 estimate D2E/DX2 ! ! D20 D(3,2,4,12) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,5,7) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,5,15) 180.0 estimate D2E/DX2 ! ! D23 D(11,3,5,7) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,5,15) 0.0 estimate D2E/DX2 ! ! D25 D(2,3,11,12) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,11,19) 180.0 estimate D2E/DX2 ! ! D27 D(5,3,11,12) 180.0 estimate D2E/DX2 ! ! D28 D(5,3,11,19) 0.0 estimate D2E/DX2 ! ! D29 D(2,4,6,8) 0.0 estimate D2E/DX2 ! ! D30 D(2,4,6,16) 180.0 estimate D2E/DX2 ! ! D31 D(12,4,6,8) 180.0 estimate D2E/DX2 ! ! D32 D(12,4,6,16) 0.0 estimate D2E/DX2 ! ! D33 D(2,4,12,11) 0.0 estimate D2E/DX2 ! ! D34 D(2,4,12,20) 180.0 estimate D2E/DX2 ! ! D35 D(6,4,12,11) 180.0 estimate D2E/DX2 ! ! D36 D(6,4,12,20) 0.0 estimate D2E/DX2 ! ! D37 D(3,5,7,9) 0.0 estimate D2E/DX2 ! ! D38 D(3,5,7,17) 180.0 estimate D2E/DX2 ! ! D39 D(15,5,7,9) 180.0 estimate D2E/DX2 ! ! D40 D(15,5,7,17) 0.0 estimate D2E/DX2 ! ! D41 D(4,6,8,10) 0.0 estimate D2E/DX2 ! ! D42 D(4,6,8,18) 180.0 estimate D2E/DX2 ! ! D43 D(16,6,8,10) 180.0 estimate D2E/DX2 ! ! D44 D(16,6,8,18) 0.0 estimate D2E/DX2 ! ! D45 D(5,7,9,1) 0.0 estimate D2E/DX2 ! ! D46 D(5,7,9,14) 180.0 estimate D2E/DX2 ! ! D47 D(17,7,9,1) 180.0 estimate D2E/DX2 ! ! D48 D(17,7,9,14) 0.0 estimate D2E/DX2 ! ! D49 D(6,8,10,1) 0.0 estimate D2E/DX2 ! ! D50 D(6,8,10,13) 180.0 estimate D2E/DX2 ! ! D51 D(18,8,10,1) 180.0 estimate D2E/DX2 ! ! D52 D(18,8,10,13) 0.0 estimate D2E/DX2 ! ! D53 D(1,9,14,13) 0.0 estimate D2E/DX2 ! ! D54 D(1,9,14,22) 180.0 estimate D2E/DX2 ! ! D55 D(7,9,14,13) 180.0 estimate D2E/DX2 ! ! D56 D(7,9,14,22) 0.0 estimate D2E/DX2 ! ! D57 D(1,10,13,14) 0.0 estimate D2E/DX2 ! ! D58 D(1,10,13,21) 180.0 estimate D2E/DX2 ! ! D59 D(8,10,13,14) 180.0 estimate D2E/DX2 ! ! D60 D(8,10,13,21) 0.0 estimate D2E/DX2 ! ! D61 D(3,11,12,4) 0.0 estimate D2E/DX2 ! ! D62 D(3,11,12,20) 180.0 estimate D2E/DX2 ! ! D63 D(19,11,12,4) 180.0 estimate D2E/DX2 ! ! D64 D(19,11,12,20) 0.0 estimate D2E/DX2 ! ! D65 D(10,13,14,9) 0.0 estimate D2E/DX2 ! ! D66 D(10,13,14,22) 180.0 estimate D2E/DX2 ! ! D67 D(21,13,14,9) 180.0 estimate D2E/DX2 ! ! D68 D(21,13,14,22) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 132 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:55:56 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.670000 2 6 0 0.000000 0.000000 -0.670000 3 6 0 0.000000 1.182370 -1.430790 4 6 0 0.000000 -1.182370 -1.430790 5 6 0 0.000000 2.372290 -0.727350 6 6 0 0.000000 -2.372290 -0.727350 7 6 0 0.000000 2.372290 0.727350 8 6 0 0.000000 -2.372290 0.727350 9 6 0 0.000000 1.182370 1.430790 10 6 0 0.000000 -1.182370 1.430790 11 6 0 0.000000 0.685510 -2.839620 12 6 0 0.000000 -0.685510 -2.839620 13 6 0 0.000000 -0.685510 2.839620 14 6 0 0.000000 0.685510 2.839620 15 1 0 0.000000 3.321830 -1.226120 16 1 0 0.000000 -3.321830 -1.226120 17 1 0 0.000000 3.321830 1.226120 18 1 0 0.000000 -3.321830 1.226120 19 1 0 0.000000 1.301050 -3.713580 20 1 0 0.000000 -1.301050 -3.713580 21 1 0 0.000000 -1.301050 3.713580 22 1 0 0.000000 1.301050 3.713580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340000 0.000000 3 C 2.410667 1.405987 0.000000 4 C 2.410667 1.405987 2.364740 0.000000 5 C 2.753243 2.372983 1.382294 3.623594 0.000000 6 C 2.753243 2.372983 3.623594 1.382294 4.744580 7 C 2.372983 2.753243 2.464443 4.158506 1.454700 8 C 2.372983 2.753243 4.158506 2.464443 4.962579 9 C 1.405987 2.410667 2.861580 3.712228 2.464443 10 C 1.405987 2.410667 3.712228 2.861580 4.158506 11 C 3.575941 2.275341 1.493878 2.339611 2.703130 12 C 3.575941 2.275341 2.339611 1.493878 3.716426 13 C 2.275341 3.575941 4.661049 4.299218 4.698235 14 C 2.275341 3.575941 4.299218 4.661049 3.945694 15 H 3.824896 3.368059 2.149228 4.508848 1.072566 16 H 3.824896 3.368059 4.508848 2.149228 5.715923 17 H 3.368059 3.824896 3.411226 5.229435 2.172020 18 H 3.368059 3.824896 5.229435 3.411226 6.019888 19 H 4.572582 3.310002 2.285873 3.373204 3.172558 20 H 4.572582 3.310002 3.373204 2.285873 4.734025 21 H 3.310002 4.572582 5.712435 5.145739 5.763270 22 H 3.310002 4.572582 5.145739 5.712435 4.568305 6 7 8 9 10 6 C 0.000000 7 C 4.962579 0.000000 8 C 1.454700 4.744580 0.000000 9 C 4.158506 1.382294 3.623594 0.000000 10 C 2.464443 3.623594 1.382294 2.364740 0.000000 11 C 3.716426 3.945694 4.698235 4.299218 4.661049 12 C 2.703130 4.698235 3.945694 4.661049 4.299218 13 C 3.945694 3.716426 2.703130 2.339611 1.493878 14 C 4.698235 2.703130 3.716426 1.493878 2.339611 15 H 5.715923 2.172020 6.019888 3.411226 5.229435 16 H 1.072566 6.019888 2.172020 5.229435 3.411226 17 H 6.019888 1.072566 5.715923 2.149228 4.508848 18 H 2.172020 5.715923 1.072566 4.508848 2.149228 19 H 4.734025 4.568305 5.763270 5.145739 5.712435 20 H 3.172558 5.763270 4.568305 5.712435 5.145739 21 H 4.568305 4.734025 3.172558 3.373204 2.285873 22 H 5.763270 3.172558 4.734025 2.285873 3.373204 11 12 13 14 15 11 C 0.000000 12 C 1.371020 0.000000 13 C 5.842385 5.679240 0.000000 14 C 5.679240 5.842385 1.371020 0.000000 15 H 3.090884 4.319972 5.708679 4.845660 0.000000 16 H 4.319972 3.090884 4.845660 5.708679 6.643660 17 H 4.845660 5.708679 4.319972 3.090884 2.452240 18 H 5.708679 4.845660 3.090884 4.319972 7.081786 19 H 1.068969 2.170306 6.847689 6.582045 3.204842 20 H 2.170306 1.068969 6.582045 6.847689 5.249617 21 H 6.847689 6.582045 1.068969 2.170306 6.765475 22 H 6.582045 6.847689 2.170306 1.068969 5.337058 16 17 18 19 20 16 H 0.000000 17 H 7.081786 0.000000 18 H 2.452240 6.643660 0.000000 19 H 5.249617 5.337058 6.765475 0.000000 20 H 3.204842 6.765475 5.337058 2.602100 0.000000 21 H 5.337058 5.249617 3.204842 7.869792 7.427160 22 H 6.765475 3.204842 5.249617 7.427160 7.869792 21 22 21 H 0.000000 22 H 2.602100 0.000000 Stoichiometry C14H8 Framework group D2H[C2"(C.C),SG(C12H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.670000 2 6 0 0.000000 0.000000 -0.670000 3 6 0 0.000000 1.182370 -1.430790 4 6 0 0.000000 -1.182370 -1.430790 5 6 0 0.000000 2.372290 -0.727350 6 6 0 0.000000 -2.372290 -0.727350 7 6 0 0.000000 2.372290 0.727350 8 6 0 0.000000 -2.372290 0.727350 9 6 0 0.000000 1.182370 1.430790 10 6 0 0.000000 -1.182370 1.430790 11 6 0 0.000000 0.685510 -2.839620 12 6 0 0.000000 -0.685510 -2.839620 13 6 0 0.000000 -0.685510 2.839620 14 6 0 0.000000 0.685510 2.839620 15 1 0 0.000000 3.321830 -1.226120 16 1 0 0.000000 -3.321830 -1.226120 17 1 0 0.000000 3.321830 1.226120 18 1 0 0.000000 -3.321830 1.226120 19 1 0 0.000000 1.301050 -3.713580 20 1 0 0.000000 -1.301050 -3.713580 21 1 0 0.000000 -1.301050 3.713580 22 1 0 0.000000 1.301050 3.713580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293327 0.8666643 0.5083112 Leave Link 202 at Fri Mar 4 17:55:56 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 27 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of B1U symmetry. There are 27 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 142 basis functions, 312 primitive gaussians, 142 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 777.3962272727 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 22 NActive= 22 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:55:56 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T NBF= 30 6 8 27 6 30 27 8 NBsUse= 142 1.00D-06 NBFU= 30 6 8 27 6 30 27 8 Leave Link 302 at Fri Mar 4 17:55:56 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:55:56 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -534.727611710636 Initial guess orbital symmetries: Occupied (B1U) (AG) (B1U) (B3G) (AG) (B2U) (B3G) (B2U) (B1U) (AG) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (AG) (B2U) (B3G) (AG) (B3G) (AG) (B2U) (B1U) (B1U) (B2U) (AG) (B3U) (B1U) (B3G) (AG) (B2U) (B2G) (B3G) (B1G) (B3U) (B3U) (AU) (B2G) Virtual (B1G) (B2G) (AU) (B3U) (B1G) (AU) (AG) (B1U) (B2U) (B1U) (AG) (B3G) (B2G) (B2U) (B2U) (B1U) (AG) (B3G) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (AG) (B2U) (B3G) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B3G) (B1G) (B2G) (B1U) (B2U) (AG) (B2U) (B3G) (B3U) (AG) (AU) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (B2G) (AG) (AU) (B1U) (B1G) (B3U) (B3G) (B2U) (B1U) (B3G) (AG) (AU) (B1U) (B2U) (B2G) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B2U) (AG) (B1U) (B2U) (B3G) (AG) (B3G) (B2U) (B1U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Fri Mar 4 17:55:57 2011, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 81418 IEndB= 81418 NGot= 33554432 MDV= 33509961 LenX= 33509961 LenY= 33489356 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -533.573620280886 DIIS: error= 6.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -533.573620280886 IErMin= 1 ErrMin= 6.64D-02 ErrMax= 6.64D-02 EMaxC= 1.00D-01 BMatC= 4.73D-01 BMatP= 4.73D-01 IDIUse=3 WtCom= 3.36D-01 WtEn= 6.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.286 Goal= None Shift= 0.000 GapD= 0.286 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.50D-03 MaxDP=1.22D-01 OVMax= 1.11D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.21D-03 CP: 9.60D-01 E= -533.794343941074 Delta-E= -0.220723660188 Rises=F Damp=T DIIS: error= 2.86D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -533.794343941074 IErMin= 2 ErrMin= 2.86D-02 ErrMax= 2.86D-02 EMaxC= 1.00D-01 BMatC= 1.00D-01 BMatP= 4.73D-01 IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 Coeff-Com: -0.731D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.523D+00 0.152D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=5.41D-03 MaxDP=5.69D-02 DE=-2.21D-01 OVMax= 3.57D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.87D-03 CP: 9.22D-01 1.99D+00 E= -533.993915073791 Delta-E= -0.199571132717 Rises=F Damp=F DIIS: error= 3.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -533.993915073791 IErMin= 3 ErrMin= 3.85D-03 ErrMax= 3.85D-03 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.00D-01 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.85D-02 Coeff-Com: -0.630D-01 0.112D+00 0.951D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.606D-01 0.108D+00 0.953D+00 Gap= 0.295 Goal= None Shift= 0.000 RMSDP=6.30D-04 MaxDP=7.53D-03 DE=-2.00D-01 OVMax= 1.60D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.81D-04 CP: 9.19D-01 2.06D+00 9.71D-01 E= -533.995222047890 Delta-E= -0.001306974099 Rises=F Damp=F DIIS: error= 2.09D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -533.995222047890 IErMin= 4 ErrMin= 2.09D-03 ErrMax= 2.09D-03 EMaxC= 1.00D-01 BMatC= 3.94D-04 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02 Coeff-Com: 0.200D-01-0.584D-01 0.346D+00 0.692D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.196D-01-0.572D-01 0.339D+00 0.699D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.25D-04 MaxDP=2.16D-03 DE=-1.31D-03 OVMax= 6.31D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.45D-05 CP: 9.19D-01 2.07D+00 1.04D+00 9.01D-01 E= -533.995665564360 Delta-E= -0.000443516470 Rises=F Damp=F DIIS: error= 6.48D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -533.995665564360 IErMin= 5 ErrMin= 6.48D-04 ErrMax= 6.48D-04 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 3.94D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03 Coeff-Com: 0.127D-02 0.918D-03-0.902D-01-0.124D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.126D-02 0.912D-03-0.896D-01-0.123D+00 0.121D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=6.85D-05 MaxDP=6.46D-04 DE=-4.44D-04 OVMax= 3.40D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.55D-05 CP: 9.19D-01 2.08D+00 1.05D+00 9.56D-01 1.23D+00 E= -533.995695486262 Delta-E= -0.000029921903 Rises=F Damp=F DIIS: error= 1.72D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -533.995695486262 IErMin= 6 ErrMin= 1.72D-04 ErrMax= 1.72D-04 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 7.21D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 Coeff-Com: -0.973D-03 0.416D-02-0.478D-01-0.954D-01 0.318D+00 0.822D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.971D-03 0.415D-02-0.477D-01-0.952D-01 0.318D+00 0.822D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=3.16D-04 DE=-2.99D-05 OVMax= 9.06D-04 Cycle 7 Pass 0 IDiag 1: RMSU= 9.48D-06 CP: 9.19D-01 2.08D+00 1.06D+00 9.67D-01 1.35D+00 CP: 1.11D+00 E= -533.995699660987 Delta-E= -0.000004174724 Rises=F Damp=F DIIS: error= 8.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -533.995699660987 IErMin= 7 ErrMin= 8.14D-05 ErrMax= 8.14D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.195D-02 0.329D-01 0.435D-01-0.293D+00-0.310D+00 Coeff-Com: 0.153D+01 Coeff: 0.294D-03-0.195D-02 0.329D-01 0.435D-01-0.293D+00-0.310D+00 Coeff: 0.153D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.17D-04 DE=-4.17D-06 OVMax= 9.23D-04 Cycle 8 Pass 0 IDiag 1: RMSU= 3.11D-06 CP: 9.19D-01 2.08D+00 1.06D+00 9.65D-01 1.40D+00 CP: 1.37D+00 1.57D+00 E= -533.995700966443 Delta-E= -0.000001305456 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -533.995700966443 IErMin= 8 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-04-0.993D-04-0.155D-02-0.191D-02 0.267D-01-0.556D-02 Coeff-Com: -0.245D+00 0.123D+01 Coeff: 0.855D-04-0.993D-04-0.155D-02-0.191D-02 0.267D-01-0.556D-02 Coeff: -0.245D+00 0.123D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.58D-05 DE=-1.31D-06 OVMax= 1.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 9 Pass 1 IDiag 1: E= -533.995704726969 Delta-E= -0.000003760526 Rises=F Damp=F DIIS: error= 4.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -533.995704726969 IErMin= 1 ErrMin= 4.40D-05 ErrMax= 4.40D-05 EMaxC= 1.00D-01 BMatC= 4.50D-08 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=4.58D-05 DE=-3.76D-06 OVMax= 3.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 E= -533.995704760091 Delta-E= -0.000000033122 Rises=F Damp=F DIIS: error= 2.86D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -533.995704760091 IErMin= 2 ErrMin= 2.86D-06 ErrMax= 2.86D-06 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 4.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-01 0.104D+01 Coeff: -0.438D-01 0.104D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=1.40D-05 DE=-3.31D-08 OVMax= 1.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 1.07D+00 E= -533.995704760833 Delta-E= -0.000000000742 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -533.995704760833 IErMin= 3 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.720D-02 0.971D-01 0.910D+00 Coeff: -0.720D-02 0.971D-01 0.910D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.39D-06 DE=-7.42D-10 OVMax= 5.14D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.07D+00 1.11D+00 E= -533.995704760937 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 4.90D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -533.995704760937 IErMin= 4 ErrMin= 4.90D-07 ErrMax= 4.90D-07 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-02-0.176D+00-0.315D-01 0.120D+01 Coeff: 0.751D-02-0.176D+00-0.315D-01 0.120D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=6.78D-08 MaxDP=1.32D-06 DE=-1.04D-10 OVMax= 4.67D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 1.07D+00 1.21D+00 1.38D+00 E= -533.995704760993 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -533.995704760993 IErMin= 5 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 6.20D-13 BMatP= 6.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.918D-04 0.108D-01-0.978D-01-0.185D+00 0.127D+01 Coeff: -0.918D-04 0.108D-01-0.978D-01-0.185D+00 0.127D+01 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=4.94D-07 DE=-5.57D-11 OVMax= 1.80D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.60D-09 CP: 1.00D+00 1.07D+00 1.22D+00 1.61D+00 1.35D+00 E= -533.995704761010 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -533.995704761010 IErMin= 6 ErrMin= 4.72D-08 ErrMax= 4.72D-08 EMaxC= 1.00D-01 BMatC= 6.15D-14 BMatP= 6.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-03 0.160D-01-0.115D-01-0.132D+00 0.238D+00 0.890D+00 Coeff: -0.619D-03 0.160D-01-0.115D-01-0.132D+00 0.238D+00 0.890D+00 Gap= 0.300 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=8.39D-08 DE=-1.71D-11 OVMax= 3.30D-07 SCF Done: E(RHF) = -533.995704761 A.U. after 14 cycles Convg = 0.5335D-08 -V/T = 1.9994 KE= 5.342923166994D+02 PE=-2.799153968430D+03 EE= 9.534697196965D+02 Leave Link 502 at Fri Mar 4 17:56:03 2011, MaxMem= 33554432 cpu: 6.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (B2U) (AG) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (B2U) (B3U) (AG) (B1U) (B3G) (B2U) (AG) (B2G) (B3G) (B1G) (B3U) (B3U) (AU) (B2G) Virtual (B1G) (B2G) (AU) (B3U) (AG) (B1G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AU) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (B2U) (AG) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) (B3U) (B1G) (AG) (B2G) (B1U) (B3G) (B2U) (B3U) (AG) (AU) (B2U) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (B1G) (B1U) (AG) (B2G) (AU) (B1G) (B3U) (AU) (AG) (B1U) (B3G) (B2U) (B3G) (B2U) (B1U) (B2G) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B3G) (AG) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.23218 -11.23218 -11.23172 -11.23172 -11.22729 Alpha occ. eigenvalues -- -11.22728 -11.22625 -11.22624 -11.22535 -11.22533 Alpha occ. eigenvalues -- -11.22532 -11.22530 -11.19042 -11.18916 -1.21413 Alpha occ. eigenvalues -- -1.15230 -1.10943 -1.05596 -0.99800 -0.99577 Alpha occ. eigenvalues -- -0.95378 -0.88246 -0.84671 -0.79071 -0.78159 Alpha occ. eigenvalues -- -0.77980 -0.70678 -0.68829 -0.63067 -0.62968 Alpha occ. eigenvalues -- -0.62005 -0.59318 -0.58505 -0.56372 -0.55896 Alpha occ. eigenvalues -- -0.54887 -0.53663 -0.49731 -0.48181 -0.47782 Alpha occ. eigenvalues -- -0.45580 -0.44827 -0.36378 -0.31710 -0.31115 Alpha occ. eigenvalues -- -0.26980 Alpha virt. eigenvalues -- 0.02973 0.14333 0.15856 0.23048 0.25569 Alpha virt. eigenvalues -- 0.26600 0.27463 0.28077 0.28630 0.29527 Alpha virt. eigenvalues -- 0.31665 0.32271 0.33687 0.34004 0.36891 Alpha virt. eigenvalues -- 0.41258 0.41481 0.44169 0.46027 0.48185 Alpha virt. eigenvalues -- 0.49264 0.50330 0.54099 0.57974 0.60562 Alpha virt. eigenvalues -- 0.60835 0.67151 0.67726 0.75890 0.78336 Alpha virt. eigenvalues -- 0.78513 0.79217 0.82543 0.86289 0.86465 Alpha virt. eigenvalues -- 0.86765 0.88177 0.88852 0.89956 0.90556 Alpha virt. eigenvalues -- 0.90690 0.92038 0.92887 0.94432 0.95827 Alpha virt. eigenvalues -- 0.96590 0.96638 0.97798 0.98450 0.99317 Alpha virt. eigenvalues -- 1.03330 1.03458 1.03820 1.04383 1.06189 Alpha virt. eigenvalues -- 1.10105 1.15289 1.17587 1.17593 1.17702 Alpha virt. eigenvalues -- 1.18397 1.19065 1.21021 1.21764 1.21819 Alpha virt. eigenvalues -- 1.23306 1.25335 1.28500 1.29603 1.30077 Alpha virt. eigenvalues -- 1.33752 1.38337 1.40680 1.40802 1.42962 Alpha virt. eigenvalues -- 1.48902 1.49774 1.57069 1.57155 1.59196 Alpha virt. eigenvalues -- 1.61954 1.67932 1.67989 1.70021 1.70306 Alpha virt. eigenvalues -- 1.71104 1.87284 1.87355 1.90868 1.93563 Alpha virt. eigenvalues -- 1.95765 1.96712 2.02667 2.14132 2.37447 Alpha virt. eigenvalues -- 2.43487 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B2U)--O (B1U)--O (B3G)--O (B1U)--O Eigenvalues -- -11.23218 -11.23218 -11.23172 -11.23172 -11.22729 1 1 C 1S 0.00004 0.00000 -0.00108 0.00000 -0.00058 2 2S -0.00038 0.00000 -0.00015 0.00000 -0.00003 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00071 0.00000 0.00007 0.00000 5 2PZ 0.00025 0.00000 0.00010 0.00000 0.00055 6 3S -0.00488 0.00000 0.00799 0.00000 0.01134 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00170 0.00000 0.01049 0.00000 9 3PZ -0.00267 0.00000 -0.00047 0.00000 -0.01678 10 2 C 1S 0.00004 0.00000 0.00108 0.00000 0.00058 11 2S -0.00038 0.00000 0.00015 0.00000 0.00003 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00071 0.00000 -0.00007 0.00000 14 2PZ -0.00025 0.00000 0.00010 0.00000 0.00055 15 3S -0.00488 0.00000 -0.00799 0.00000 -0.01134 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00170 0.00000 -0.01049 0.00000 18 3PZ 0.00267 0.00000 -0.00047 0.00000 -0.01678 19 3 C 1S 0.03239 0.03332 0.03656 0.03659 0.03608 20 2S -0.00004 0.00051 0.00020 0.00024 0.00093 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00083 -0.00082 -0.00053 -0.00074 0.00019 23 2PZ -0.00056 -0.00061 -0.00037 -0.00046 0.00042 24 3S 0.00820 0.00454 0.01404 0.01914 0.00302 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00119 0.00439 0.00440 0.00668 0.00386 27 3PZ 0.00346 0.00291 0.00775 0.01219 0.00047 28 4 C 1S 0.03239 -0.03332 0.03656 -0.03659 0.03608 29 2S -0.00004 -0.00051 0.00020 -0.00024 0.00093 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00083 -0.00082 0.00053 -0.00074 -0.00019 32 2PZ -0.00056 0.00061 -0.00037 0.00046 0.00042 33 3S 0.00820 -0.00454 0.01404 -0.01914 0.00302 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00119 0.00439 -0.00440 0.00668 -0.00386 36 3PZ 0.00346 -0.00291 0.00775 -0.01219 0.00047 37 5 C 1S 0.49560 0.49556 0.49560 0.49563 -0.00277 38 2S 0.02754 0.02758 0.03071 0.03088 0.00007 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00021 -0.00020 -0.00044 -0.00036 0.00011 41 2PZ -0.00027 -0.00032 0.00067 0.00073 0.00023 42 3S -0.01595 -0.01720 -0.03804 -0.04233 -0.00415 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00241 0.00248 0.01002 0.01245 0.00263 45 3PZ 0.00111 0.00188 -0.00712 -0.00684 0.00031 46 6 C 1S 0.49560 -0.49556 0.49560 -0.49563 -0.00277 47 2S 0.02754 -0.02758 0.03071 -0.03088 0.00007 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00021 -0.00020 0.00044 -0.00036 -0.00011 50 2PZ -0.00027 0.00032 0.00067 -0.00073 0.00023 51 3S -0.01595 0.01720 -0.03804 0.04233 -0.00415 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00241 0.00248 -0.01002 0.01245 -0.00263 54 3PZ 0.00111 -0.00188 -0.00712 0.00684 0.00031 55 7 C 1S 0.49560 0.49556 -0.49560 -0.49563 0.00277 56 2S 0.02754 0.02758 -0.03071 -0.03088 -0.00007 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00021 -0.00020 0.00044 0.00036 -0.00011 59 2PZ 0.00027 0.00032 0.00067 0.00073 0.00023 60 3S -0.01595 -0.01720 0.03804 0.04233 0.00415 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00241 0.00248 -0.01002 -0.01245 -0.00263 63 3PZ -0.00111 -0.00188 -0.00712 -0.00684 0.00031 64 8 C 1S 0.49560 -0.49556 -0.49560 0.49563 0.00277 65 2S 0.02754 -0.02758 -0.03071 0.03088 -0.00007 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00021 -0.00020 -0.00044 0.00036 0.00011 68 2PZ 0.00027 -0.00032 0.00067 -0.00073 0.00023 69 3S -0.01595 0.01720 0.03804 -0.04233 0.00415 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.00241 0.00248 0.01002 -0.01245 0.00263 72 3PZ -0.00111 0.00188 -0.00712 0.00684 0.00031 73 9 C 1S 0.03239 0.03332 -0.03656 -0.03659 -0.03608 74 2S -0.00004 0.00051 -0.00020 -0.00024 -0.00093 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.00083 -0.00082 0.00053 0.00074 -0.00019 77 2PZ 0.00056 0.00061 -0.00037 -0.00046 0.00042 78 3S 0.00820 0.00454 -0.01404 -0.01914 -0.00302 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00119 0.00439 -0.00440 -0.00668 -0.00386 81 3PZ -0.00346 -0.00291 0.00775 0.01219 0.00047 82 10 C 1S 0.03239 -0.03332 -0.03656 0.03659 -0.03608 83 2S -0.00004 -0.00051 -0.00020 0.00024 -0.00093 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00083 -0.00082 -0.00053 0.00074 0.00019 86 2PZ 0.00056 -0.00061 -0.00037 0.00046 0.00042 87 3S 0.00820 -0.00454 -0.01404 0.01914 -0.00302 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00119 0.00439 0.00440 -0.00668 0.00386 90 3PZ -0.00346 0.00291 0.00775 -0.01219 0.00047 91 11 C 1S -0.00157 -0.00057 0.00016 0.00087 0.49533 92 2S -0.00034 -0.00005 -0.00005 0.00016 0.02742 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00020 -0.00011 -0.00001 -0.00002 0.00052 95 2PZ -0.00011 -0.00007 0.00000 0.00009 0.00039 96 3S 0.00116 0.00092 0.00181 0.00396 -0.01295 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00035 0.00044 -0.00026 0.00019 -0.00068 99 3PZ 0.00040 0.00052 0.00103 0.00142 -0.00168 100 12 C 1S -0.00157 0.00057 0.00016 -0.00087 0.49533 101 2S -0.00034 0.00005 -0.00005 -0.00016 0.02742 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00020 -0.00011 0.00001 -0.00002 -0.00052 104 2PZ -0.00011 0.00007 0.00000 -0.00009 0.00039 105 3S 0.00116 -0.00092 0.00181 -0.00396 -0.01295 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00035 0.00044 0.00026 0.00019 0.00068 108 3PZ 0.00040 -0.00052 0.00103 -0.00142 -0.00168 109 13 C 1S -0.00157 0.00057 -0.00016 0.00087 -0.49533 110 2S -0.00034 0.00005 0.00005 0.00016 -0.02742 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00020 -0.00011 -0.00001 0.00002 0.00052 113 2PZ 0.00011 -0.00007 0.00000 -0.00009 0.00039 114 3S 0.00116 -0.00092 -0.00181 0.00396 0.01295 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00035 0.00044 -0.00026 -0.00019 -0.00068 117 3PZ -0.00040 0.00052 0.00103 -0.00142 -0.00168 118 14 C 1S -0.00157 -0.00057 -0.00016 -0.00087 -0.49533 119 2S -0.00034 -0.00005 0.00005 -0.00016 -0.02742 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.00020 -0.00011 0.00001 0.00002 -0.00052 122 2PZ 0.00011 0.00007 0.00000 0.00009 0.00039 123 3S 0.00116 0.00092 -0.00181 -0.00396 0.01295 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00035 0.00044 0.00026 -0.00019 0.00068 126 3PZ -0.00040 -0.00052 0.00103 0.00142 -0.00168 127 15 H 1S -0.00097 -0.00085 -0.00102 -0.00106 -0.00008 128 2S 0.00298 0.00309 0.00081 0.00050 -0.00053 129 16 H 1S -0.00097 0.00085 -0.00102 0.00106 -0.00008 130 2S 0.00298 -0.00309 0.00081 -0.00050 -0.00053 131 17 H 1S -0.00097 -0.00085 0.00102 0.00106 0.00008 132 2S 0.00298 0.00309 -0.00081 -0.00050 0.00053 133 18 H 1S -0.00097 0.00085 0.00102 -0.00106 0.00008 134 2S 0.00298 -0.00309 -0.00081 0.00050 0.00053 135 19 H 1S -0.00006 -0.00003 0.00010 -0.00004 -0.00109 136 2S -0.00004 -0.00011 0.00024 -0.00003 0.00288 137 20 H 1S -0.00006 0.00003 0.00010 0.00004 -0.00109 138 2S -0.00004 0.00011 0.00024 0.00003 0.00288 139 21 H 1S -0.00006 0.00003 -0.00010 -0.00004 0.00109 140 2S -0.00004 0.00011 -0.00024 -0.00003 -0.00288 141 22 H 1S -0.00006 -0.00003 -0.00010 0.00004 0.00109 142 2S -0.00004 -0.00011 -0.00024 0.00003 -0.00288 6 7 8 9 10 (AG)--O (B3G)--O (B2U)--O (B1U)--O (B3G)--O Eigenvalues -- -11.22728 -11.22625 -11.22624 -11.22535 -11.22533 1 1 C 1S 0.00058 0.00000 0.00000 -0.00983 0.00000 2 2S -0.00078 0.00000 0.00000 0.00286 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00003 -0.00037 0.00000 0.00104 5 2PZ -0.00046 0.00000 0.00000 0.00092 0.00000 6 3S 0.00413 0.00000 0.00000 -0.03248 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00722 0.00130 0.00000 -0.01196 9 3PZ 0.00259 0.00000 0.00000 0.00327 0.00000 10 2 C 1S 0.00058 0.00000 0.00000 0.00983 0.00000 11 2S -0.00078 0.00000 0.00000 -0.00286 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00003 -0.00037 0.00000 -0.00104 14 2PZ 0.00046 0.00000 0.00000 0.00092 0.00000 15 3S 0.00413 0.00000 0.00000 0.03248 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.00722 0.00130 0.00000 0.01196 18 3PZ -0.00259 0.00000 0.00000 0.00327 0.00000 19 3 C 1S 0.03736 0.08289 0.07968 0.49418 0.48849 20 2S 0.00109 0.00346 0.00356 0.02994 0.02942 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00020 0.00005 0.00012 -0.00003 -0.00028 23 2PZ 0.00045 0.00044 0.00028 0.00043 0.00014 24 3S 0.00205 0.01247 0.00590 -0.03380 -0.03313 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.00008 -0.00495 -0.00325 -0.00075 0.00296 27 3PZ -0.00291 -0.00384 -0.00626 -0.00817 -0.00141 28 4 C 1S 0.03736 -0.08289 -0.07968 0.49418 -0.48849 29 2S 0.00109 -0.00346 -0.00356 0.02994 -0.02942 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00020 0.00005 0.00012 0.00003 -0.00028 32 2PZ 0.00045 -0.00044 -0.00028 0.00043 -0.00014 33 3S 0.00205 -0.01247 -0.00590 -0.03380 0.03313 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00008 -0.00495 -0.00325 0.00075 0.00296 36 3PZ -0.00291 0.00384 0.00626 -0.00817 0.00141 37 5 C 1S -0.00093 -0.00696 -0.00479 -0.03692 -0.03630 38 2S -0.00035 -0.00033 -0.00048 -0.00424 -0.00372 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00014 0.00009 0.00015 0.00065 0.00076 41 2PZ 0.00012 0.00017 -0.00002 0.00043 0.00046 42 3S 0.00051 0.00126 0.00173 0.01795 0.01002 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00066 0.00063 -0.00133 -0.00943 -0.00498 45 3PZ 0.00028 0.00030 0.00066 0.00052 -0.00130 46 6 C 1S -0.00093 0.00696 0.00479 -0.03692 0.03630 47 2S -0.00035 0.00033 0.00048 -0.00424 0.00372 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00014 0.00009 0.00015 -0.00065 0.00076 50 2PZ 0.00012 -0.00017 0.00002 0.00043 -0.00046 51 3S 0.00051 -0.00126 -0.00173 0.01795 -0.01002 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00066 0.00063 -0.00133 0.00943 -0.00498 54 3PZ 0.00028 -0.00030 -0.00066 0.00052 0.00130 55 7 C 1S -0.00093 0.00696 -0.00479 0.03692 0.03630 56 2S -0.00035 0.00033 -0.00048 0.00424 0.00372 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00014 -0.00009 0.00015 -0.00065 -0.00076 59 2PZ -0.00012 0.00017 0.00002 0.00043 0.00046 60 3S 0.00051 -0.00126 0.00173 -0.01795 -0.01002 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00066 -0.00063 -0.00133 0.00943 0.00498 63 3PZ -0.00028 0.00030 -0.00066 0.00052 -0.00130 64 8 C 1S -0.00093 -0.00696 0.00479 0.03692 -0.03630 65 2S -0.00035 -0.00033 0.00048 0.00424 -0.00372 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.00014 -0.00009 0.00015 0.00065 -0.00076 68 2PZ -0.00012 -0.00017 -0.00002 0.00043 -0.00046 69 3S 0.00051 0.00126 -0.00173 -0.01795 0.01002 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00066 -0.00063 -0.00133 -0.00943 0.00498 72 3PZ -0.00028 -0.00030 0.00066 0.00052 0.00130 73 9 C 1S 0.03736 -0.08289 0.07968 -0.49418 -0.48849 74 2S 0.00109 -0.00346 0.00356 -0.02994 -0.02942 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00020 -0.00005 0.00012 0.00003 0.00028 77 2PZ -0.00045 0.00044 -0.00028 0.00043 0.00014 78 3S 0.00205 -0.01247 0.00590 0.03380 0.03313 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.00008 0.00495 -0.00325 0.00075 -0.00296 81 3PZ 0.00291 -0.00384 0.00626 -0.00817 -0.00141 82 10 C 1S 0.03736 0.08289 -0.07968 -0.49418 0.48849 83 2S 0.00109 0.00346 -0.00356 -0.02994 0.02942 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00020 -0.00005 0.00012 -0.00003 0.00028 86 2PZ -0.00045 -0.00044 0.00028 0.00043 -0.00014 87 3S 0.00205 0.01247 -0.00590 0.03380 -0.03313 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00008 0.00495 -0.00325 -0.00075 -0.00296 90 3PZ 0.00291 0.00384 -0.00626 -0.00817 0.00141 91 11 C 1S 0.49522 0.48998 0.49052 -0.03633 -0.08343 92 2S 0.02722 0.03057 0.03041 -0.00310 -0.00628 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00047 -0.00096 -0.00094 -0.00011 -0.00006 95 2PZ 0.00023 0.00045 0.00043 -0.00053 -0.00052 96 3S -0.01436 -0.03833 -0.03675 0.00354 0.01392 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00108 0.01043 0.00900 0.00033 -0.00144 99 3PZ -0.00187 -0.00866 -0.00794 0.00177 0.00566 100 12 C 1S 0.49522 -0.48998 -0.49052 -0.03633 0.08343 101 2S 0.02722 -0.03057 -0.03041 -0.00310 0.00628 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.00047 -0.00096 -0.00094 0.00011 -0.00006 104 2PZ 0.00023 -0.00045 -0.00043 -0.00053 0.00052 105 3S -0.01436 0.03833 0.03675 0.00354 -0.01392 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00108 0.01043 0.00900 -0.00033 -0.00144 108 3PZ -0.00187 0.00866 0.00794 0.00177 -0.00566 109 13 C 1S 0.49522 0.48998 -0.49052 0.03633 -0.08343 110 2S 0.02722 0.03057 -0.03041 0.00310 -0.00628 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.00047 0.00096 -0.00094 -0.00011 0.00006 113 2PZ -0.00023 -0.00045 0.00043 -0.00053 0.00052 114 3S -0.01436 -0.03833 0.03675 -0.00354 0.01392 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00108 -0.01043 0.00900 0.00033 0.00144 117 3PZ 0.00187 0.00866 -0.00794 0.00177 -0.00566 118 14 C 1S 0.49522 -0.48998 0.49052 0.03633 0.08343 119 2S 0.02722 -0.03057 0.03041 0.00310 0.00628 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00047 0.00096 -0.00094 0.00011 0.00006 122 2PZ -0.00023 0.00045 -0.00043 -0.00053 -0.00052 123 3S -0.01436 0.03833 -0.03675 -0.00354 -0.01392 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.00108 -0.01043 0.00900 -0.00033 0.00144 126 3PZ 0.00187 -0.00866 0.00794 0.00177 0.00566 127 15 H 1S 0.00005 -0.00004 0.00021 0.00014 -0.00011 128 2S 0.00027 -0.00037 0.00037 0.00129 0.00022 129 16 H 1S 0.00005 0.00004 -0.00021 0.00014 0.00011 130 2S 0.00027 0.00037 -0.00037 0.00129 -0.00022 131 17 H 1S 0.00005 0.00004 0.00021 -0.00014 0.00011 132 2S 0.00027 0.00037 0.00037 -0.00129 -0.00022 133 18 H 1S 0.00005 -0.00004 -0.00021 -0.00014 -0.00011 134 2S 0.00027 -0.00037 -0.00037 -0.00129 0.00022 135 19 H 1S -0.00101 -0.00107 -0.00096 -0.00006 0.00000 136 2S 0.00310 0.00048 0.00085 0.00004 0.00031 137 20 H 1S -0.00101 0.00107 0.00096 -0.00006 0.00000 138 2S 0.00310 -0.00048 -0.00085 0.00004 -0.00031 139 21 H 1S -0.00101 -0.00107 0.00096 0.00006 0.00000 140 2S 0.00310 0.00048 -0.00085 -0.00004 0.00031 141 22 H 1S -0.00101 0.00107 -0.00096 0.00006 0.00000 142 2S 0.00310 -0.00048 0.00085 -0.00004 -0.00031 11 12 13 14 15 (AG)--O (B2U)--O (AG)--O (B1U)--O (AG)--O Eigenvalues -- -11.22532 -11.22530 -11.19042 -11.18916 -1.21413 1 1 C 1S 0.01021 0.00000 0.70221 0.70285 -0.10002 2 2S -0.00256 0.00000 0.03996 0.04560 0.17106 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00119 0.00000 0.00000 0.00000 5 2PZ -0.00055 0.00000 0.00117 -0.00152 -0.00749 6 3S 0.02003 0.00000 -0.02893 -0.06759 0.12013 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00815 0.00000 0.00000 0.00000 9 3PZ 0.00652 0.00000 -0.00566 0.01321 -0.00404 10 2 C 1S 0.01021 0.00000 0.70221 -0.70285 -0.10002 11 2S -0.00256 0.00000 0.03996 -0.04560 0.17106 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00119 0.00000 0.00000 0.00000 14 2PZ 0.00055 0.00000 -0.00117 -0.00152 0.00749 15 3S 0.02003 0.00000 -0.02893 0.06759 0.12013 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00815 0.00000 0.00000 0.00000 18 3PZ -0.00652 0.00000 0.00566 0.01321 0.00404 19 3 C 1S 0.49428 0.48930 -0.00755 0.00745 -0.06860 20 2S 0.02931 0.02952 -0.00248 0.00268 0.11858 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00008 -0.00031 0.00081 -0.00073 -0.03232 23 2PZ 0.00012 0.00016 -0.00067 0.00039 0.02375 24 3S -0.02902 -0.02969 0.01008 -0.01400 0.08980 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00375 0.00371 -0.00396 0.00455 -0.01513 27 3PZ -0.00157 -0.00064 0.00356 -0.00658 -0.00193 28 4 C 1S 0.49428 -0.48930 -0.00755 0.00745 -0.06860 29 2S 0.02931 -0.02952 -0.00248 0.00268 0.11858 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00008 -0.00031 -0.00081 0.00073 0.03232 32 2PZ 0.00012 -0.00016 -0.00067 0.00039 0.02375 33 3S -0.02902 0.02969 0.01008 -0.01400 0.08980 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00375 0.00371 0.00396 -0.00455 0.01513 36 3PZ -0.00157 0.00064 0.00356 -0.00658 -0.00193 37 5 C 1S -0.03275 -0.03317 0.00043 0.00018 -0.04025 38 2S -0.00356 -0.00320 -0.00025 -0.00014 0.06872 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00074 0.00065 0.00025 -0.00011 -0.03143 41 2PZ 0.00013 0.00031 0.00008 -0.00019 0.00545 42 3S 0.00686 0.00651 -0.00060 0.00478 0.06258 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00367 -0.00226 0.00026 -0.00210 -0.00850 45 3PZ -0.00080 -0.00170 -0.00029 0.00236 0.00063 46 6 C 1S -0.03275 0.03317 0.00043 0.00018 -0.04025 47 2S -0.00356 0.00320 -0.00025 -0.00014 0.06872 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00074 0.00065 -0.00025 0.00011 0.03143 50 2PZ 0.00013 -0.00031 0.00008 -0.00019 0.00545 51 3S 0.00686 -0.00651 -0.00060 0.00478 0.06258 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00367 -0.00226 -0.00026 0.00210 0.00850 54 3PZ -0.00080 0.00170 -0.00029 0.00236 0.00063 55 7 C 1S -0.03275 -0.03317 0.00043 -0.00018 -0.04025 56 2S -0.00356 -0.00320 -0.00025 0.00014 0.06872 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00074 0.00065 0.00025 0.00011 -0.03143 59 2PZ -0.00013 -0.00031 -0.00008 -0.00019 -0.00545 60 3S 0.00686 0.00651 -0.00060 -0.00478 0.06258 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00367 -0.00226 0.00026 0.00210 -0.00850 63 3PZ 0.00080 0.00170 0.00029 0.00236 -0.00063 64 8 C 1S -0.03275 0.03317 0.00043 -0.00018 -0.04025 65 2S -0.00356 0.00320 -0.00025 0.00014 0.06872 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.00074 0.00065 -0.00025 -0.00011 0.03143 68 2PZ -0.00013 0.00031 -0.00008 -0.00019 -0.00545 69 3S 0.00686 -0.00651 -0.00060 -0.00478 0.06258 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00367 -0.00226 -0.00026 -0.00210 0.00850 72 3PZ 0.00080 -0.00170 0.00029 0.00236 -0.00063 73 9 C 1S 0.49428 0.48930 -0.00755 -0.00745 -0.06860 74 2S 0.02931 0.02952 -0.00248 -0.00268 0.11858 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.00008 -0.00031 0.00081 0.00073 -0.03232 77 2PZ -0.00012 -0.00016 0.00067 0.00039 -0.02375 78 3S -0.02902 -0.02969 0.01008 0.01400 0.08980 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00375 0.00371 -0.00396 -0.00455 -0.01513 81 3PZ 0.00157 0.00064 -0.00356 -0.00658 0.00193 82 10 C 1S 0.49428 -0.48930 -0.00755 -0.00745 -0.06860 83 2S 0.02931 -0.02952 -0.00248 -0.00268 0.11858 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00008 -0.00031 -0.00081 -0.00073 0.03232 86 2PZ -0.00012 0.00016 0.00067 0.00039 -0.02375 87 3S -0.02902 0.02969 0.01008 0.01400 0.08980 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00375 0.00371 0.00396 0.00455 0.01513 90 3PZ 0.00157 -0.00064 -0.00356 -0.00658 0.00193 91 11 C 1S -0.03747 -0.08000 -0.00001 -0.00013 -0.04163 92 2S -0.00321 -0.00606 -0.00031 0.00004 0.07050 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00006 -0.00006 0.00015 -0.02004 95 2PZ -0.00036 -0.00052 0.00001 0.00008 0.03012 96 3S 0.00644 0.01402 0.00055 -0.00068 0.05208 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00070 -0.00192 0.00011 -0.00122 -0.00392 99 3PZ 0.00294 0.00556 0.00050 0.00054 0.00545 100 12 C 1S -0.03747 0.08000 -0.00001 -0.00013 -0.04163 101 2S -0.00321 0.00606 -0.00031 0.00004 0.07050 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00006 0.00006 -0.00015 0.02004 104 2PZ -0.00036 0.00052 0.00001 0.00008 0.03012 105 3S 0.00644 -0.01402 0.00055 -0.00068 0.05208 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00070 -0.00192 -0.00011 0.00122 0.00392 108 3PZ 0.00294 -0.00556 0.00050 0.00054 0.00545 109 13 C 1S -0.03747 0.08000 -0.00001 0.00013 -0.04163 110 2S -0.00321 0.00606 -0.00031 -0.00004 0.07050 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 -0.00006 0.00006 0.00015 0.02004 113 2PZ 0.00036 -0.00052 -0.00001 0.00008 -0.03012 114 3S 0.00644 -0.01402 0.00055 0.00068 0.05208 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00070 -0.00192 -0.00011 -0.00122 0.00392 117 3PZ -0.00294 0.00556 -0.00050 0.00054 -0.00545 118 14 C 1S -0.03747 -0.08000 -0.00001 0.00013 -0.04163 119 2S -0.00321 -0.00606 -0.00031 -0.00004 0.07050 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.00006 -0.00006 -0.00015 -0.02004 122 2PZ 0.00036 0.00052 -0.00001 0.00008 -0.03012 123 3S 0.00644 0.01402 0.00055 0.00068 0.05208 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00070 -0.00192 0.00011 0.00122 -0.00392 126 3PZ -0.00294 -0.00556 -0.00050 0.00054 -0.00545 127 15 H 1S -0.00001 -0.00024 0.00000 0.00010 0.01394 128 2S 0.00058 -0.00018 0.00019 0.00042 0.00122 129 16 H 1S -0.00001 0.00024 0.00000 0.00010 0.01394 130 2S 0.00058 0.00018 0.00019 0.00042 0.00122 131 17 H 1S -0.00001 -0.00024 0.00000 -0.00010 0.01394 132 2S 0.00058 -0.00018 0.00019 -0.00042 0.00122 133 18 H 1S -0.00001 0.00024 0.00000 -0.00010 0.01394 134 2S 0.00058 0.00018 0.00019 -0.00042 0.00122 135 19 H 1S -0.00012 0.00003 0.00004 0.00020 0.01397 136 2S 0.00010 0.00041 0.00028 0.00036 0.00144 137 20 H 1S -0.00012 -0.00003 0.00004 0.00020 0.01397 138 2S 0.00010 -0.00041 0.00028 0.00036 0.00144 139 21 H 1S -0.00012 -0.00003 0.00004 -0.00020 0.01397 140 2S 0.00010 -0.00041 0.00028 -0.00036 0.00144 141 22 H 1S -0.00012 0.00003 0.00004 -0.00020 0.01397 142 2S 0.00010 0.00041 0.00028 -0.00036 0.00144 16 17 18 19 20 (B1U)--O (B2U)--O (AG)--O (AG)--O (B3G)--O Eigenvalues -- -1.15230 -1.10943 -1.05596 -0.99800 -0.99577 1 1 C 1S 0.05585 0.00000 0.02462 -0.10296 0.00000 2 2S -0.09700 0.00000 -0.04280 0.17844 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.08238 0.00000 0.00000 -0.08301 5 2PZ -0.07554 0.00000 0.06154 -0.07722 0.00000 6 3S -0.04075 0.00000 -0.04855 0.17421 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02207 0.00000 0.00000 -0.05850 9 3PZ -0.07035 0.00000 0.00575 -0.01288 0.00000 10 2 C 1S -0.05585 0.00000 0.02462 -0.10296 0.00000 11 2S 0.09700 0.00000 -0.04280 0.17844 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.08238 0.00000 0.00000 0.08301 14 2PZ -0.07554 0.00000 -0.06154 0.07722 0.00000 15 3S 0.04075 0.00000 -0.04855 0.17421 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.02207 0.00000 0.00000 0.05850 18 3PZ -0.07035 0.00000 -0.00575 0.01288 0.00000 19 3 C 1S -0.06987 -0.06521 0.00060 0.00700 -0.08887 20 2S 0.12190 0.11432 -0.00077 -0.01278 0.15689 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.04325 0.03254 -0.05211 -0.08023 0.03334 23 2PZ -0.01249 0.03918 -0.07457 0.03255 0.01142 24 3S 0.07932 0.08980 -0.00481 -0.00956 0.12560 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.00182 0.01130 -0.02685 -0.01752 -0.00214 27 3PZ -0.00482 0.00501 -0.02578 0.00804 -0.03182 28 4 C 1S -0.06987 0.06521 0.00060 0.00700 0.08887 29 2S 0.12190 -0.11432 -0.00077 -0.01278 -0.15689 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.04325 0.03254 0.05211 0.08023 0.03334 32 2PZ -0.01249 -0.03918 -0.07457 0.03255 -0.01142 33 3S 0.07932 -0.08980 -0.00481 -0.00956 -0.12560 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00182 0.01130 0.02685 0.01752 -0.00214 36 3PZ -0.00482 -0.00501 -0.02578 0.00804 0.03182 37 5 C 1S -0.01911 -0.08786 0.06097 0.07471 -0.05696 38 2S 0.03048 0.15113 -0.10516 -0.12990 0.09528 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.02179 -0.03989 0.01495 -0.00952 -0.04772 41 2PZ -0.02183 0.02422 -0.03372 -0.02738 -0.06618 42 3S 0.04395 0.13619 -0.08850 -0.13700 0.14305 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.01412 -0.00778 -0.00316 -0.00514 -0.02801 45 3PZ 0.00814 0.00826 -0.01067 -0.00607 -0.00091 46 6 C 1S -0.01911 0.08786 0.06097 0.07471 0.05696 47 2S 0.03048 -0.15113 -0.10516 -0.12990 -0.09528 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.02179 -0.03989 -0.01495 0.00952 -0.04772 50 2PZ -0.02183 -0.02422 -0.03372 -0.02738 0.06618 51 3S 0.04395 -0.13619 -0.08850 -0.13700 -0.14305 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.01412 -0.00778 0.00316 0.00514 -0.02801 54 3PZ 0.00814 -0.00826 -0.01067 -0.00607 0.00091 55 7 C 1S 0.01911 -0.08786 0.06097 0.07471 0.05696 56 2S -0.03048 0.15113 -0.10516 -0.12990 -0.09528 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.02179 -0.03989 0.01495 -0.00952 0.04772 59 2PZ -0.02183 -0.02422 0.03372 0.02738 -0.06618 60 3S -0.04395 0.13619 -0.08850 -0.13700 -0.14305 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.01412 -0.00778 -0.00316 -0.00514 0.02801 63 3PZ 0.00814 -0.00826 0.01067 0.00607 -0.00091 64 8 C 1S 0.01911 0.08786 0.06097 0.07471 -0.05696 65 2S -0.03048 -0.15113 -0.10516 -0.12990 0.09528 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.02179 -0.03989 -0.01495 0.00952 0.04772 68 2PZ -0.02183 0.02422 0.03372 0.02738 0.06618 69 3S -0.04395 -0.13619 -0.08850 -0.13700 0.14305 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.01412 -0.00778 0.00316 0.00514 0.02801 72 3PZ 0.00814 0.00826 0.01067 0.00607 0.00091 73 9 C 1S 0.06987 -0.06521 0.00060 0.00700 0.08887 74 2S -0.12190 0.11432 -0.00077 -0.01278 -0.15689 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.04325 0.03254 -0.05211 -0.08023 -0.03334 77 2PZ -0.01249 -0.03918 0.07457 -0.03255 0.01142 78 3S -0.07932 0.08980 -0.00481 -0.00956 -0.12560 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00182 0.01130 -0.02685 -0.01752 0.00214 81 3PZ -0.00482 -0.00501 0.02578 -0.00804 -0.03182 82 10 C 1S 0.06987 0.06521 0.00060 0.00700 -0.08887 83 2S -0.12190 -0.11432 -0.00077 -0.01278 0.15689 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.04325 0.03254 0.05211 0.08023 -0.03334 86 2PZ -0.01249 0.03918 0.07457 -0.03255 -0.01142 87 3S -0.07932 -0.08980 -0.00481 -0.00956 0.12560 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00182 0.01130 0.02685 0.01752 0.00214 90 3PZ -0.00482 0.00501 0.02578 -0.00804 0.03182 91 11 C 1S -0.07329 -0.01424 -0.08396 0.04015 -0.03437 92 2S 0.12545 0.02289 0.14380 -0.06966 0.05929 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.04085 0.01569 -0.06294 0.01765 0.03899 95 2PZ 0.04101 0.01745 0.01345 0.00683 0.03367 96 3S 0.10965 0.03891 0.13646 -0.07456 0.05767 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00496 -0.01101 -0.00880 0.00275 -0.00095 99 3PZ 0.00921 0.01238 0.00195 0.00010 0.00346 100 12 C 1S -0.07329 0.01424 -0.08396 0.04015 0.03437 101 2S 0.12545 -0.02289 0.14380 -0.06966 -0.05929 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.04085 0.01569 0.06294 -0.01765 0.03899 104 2PZ 0.04101 -0.01745 0.01345 0.00683 -0.03367 105 3S 0.10965 -0.03891 0.13646 -0.07456 -0.05767 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00496 -0.01101 0.00880 -0.00275 -0.00095 108 3PZ 0.00921 -0.01238 0.00195 0.00010 -0.00346 109 13 C 1S 0.07329 0.01424 -0.08396 0.04015 -0.03437 110 2S -0.12545 -0.02289 0.14380 -0.06966 0.05929 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.04085 0.01569 0.06294 -0.01765 -0.03899 113 2PZ 0.04101 0.01745 -0.01345 -0.00683 -0.03367 114 3S -0.10965 -0.03891 0.13646 -0.07456 0.05767 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00496 -0.01101 0.00880 -0.00275 0.00095 117 3PZ 0.00921 0.01238 -0.00195 -0.00010 -0.00346 118 14 C 1S 0.07329 -0.01424 -0.08396 0.04015 0.03437 119 2S -0.12545 0.02289 0.14380 -0.06966 -0.05929 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.04085 0.01569 -0.06294 0.01765 -0.03899 122 2PZ 0.04101 -0.01745 -0.01345 -0.00683 0.03367 123 3S -0.10965 0.03891 0.13646 -0.07456 -0.05767 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00496 -0.01101 -0.00880 0.00275 0.00095 126 3PZ 0.00921 -0.01238 -0.00195 -0.00010 0.00346 127 15 H 1S 0.00929 0.04109 -0.03144 -0.05285 0.03753 128 2S 0.00614 0.00630 -0.00444 -0.01263 0.01472 129 16 H 1S 0.00929 -0.04109 -0.03144 -0.05285 -0.03753 130 2S 0.00614 -0.00630 -0.00444 -0.01263 -0.01472 131 17 H 1S -0.00929 0.04109 -0.03144 -0.05285 -0.03753 132 2S -0.00614 0.00630 -0.00444 -0.01263 -0.01472 133 18 H 1S -0.00929 -0.04109 -0.03144 -0.05285 0.03753 134 2S -0.00614 -0.00630 -0.00444 -0.01263 0.01472 135 19 H 1S 0.02811 0.00833 0.04161 -0.02805 0.02411 136 2S 0.00183 0.00689 0.00611 -0.00780 0.00827 137 20 H 1S 0.02811 -0.00833 0.04161 -0.02805 -0.02411 138 2S 0.00183 -0.00689 0.00611 -0.00780 -0.00827 139 21 H 1S -0.02811 -0.00833 0.04161 -0.02805 0.02411 140 2S -0.00183 -0.00689 0.00611 -0.00780 0.00827 141 22 H 1S -0.02811 0.00833 0.04161 -0.02805 -0.02411 142 2S -0.00183 0.00689 0.00611 -0.00780 -0.00827 21 22 23 24 25 (B1U)--O (B2U)--O (B1U)--O (B3G)--O (B2U)--O Eigenvalues -- -0.95378 -0.88246 -0.84671 -0.79071 -0.78159 1 1 C 1S -0.04972 0.00000 -0.06638 0.00000 0.00000 2 2S 0.08869 0.00000 0.11516 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.09944 0.00000 0.00001 0.14819 5 2PZ 0.05612 0.00000 0.09584 0.00000 0.00000 6 3S 0.06092 0.00000 0.12368 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02687 0.00000 -0.06575 0.05937 9 3PZ 0.05842 0.00000 0.08062 0.00000 0.00000 10 2 C 1S 0.04972 0.00000 0.06638 0.00000 0.00000 11 2S -0.08869 0.00000 -0.11516 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.09944 0.00000 -0.00001 0.14819 14 2PZ 0.05612 0.00000 0.09584 0.00000 0.00000 15 3S -0.06092 0.00000 -0.12368 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.02687 0.00000 0.06575 0.05937 18 3PZ 0.05842 0.00000 0.08062 0.00000 0.00000 19 3 C 1S 0.05340 -0.06296 -0.00387 -0.00716 -0.01900 20 2S -0.09185 0.10975 0.00523 0.01507 0.03572 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.01937 -0.04530 0.15422 -0.07477 -0.02660 23 2PZ -0.07374 -0.04132 -0.00827 -0.10206 0.12199 24 3S -0.11361 0.13319 0.02777 -0.02900 0.02346 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.03360 -0.02666 0.03054 -0.05681 0.01359 27 3PZ -0.04022 -0.02546 0.00223 -0.11156 0.05583 28 4 C 1S 0.05340 0.06296 -0.00387 0.00716 0.01900 29 2S -0.09185 -0.10975 0.00523 -0.01507 -0.03572 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.01937 -0.04530 -0.15422 -0.07477 -0.02660 32 2PZ -0.07374 0.04132 -0.00827 0.10206 -0.12199 33 3S -0.11361 -0.13319 0.02777 0.02900 -0.02346 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.03360 -0.02666 -0.03054 -0.05681 0.01359 36 3PZ -0.04022 0.02546 0.00223 0.11156 -0.05583 37 5 C 1S 0.04422 0.05587 -0.06538 0.05216 0.02089 38 2S -0.07908 -0.09702 0.11418 -0.09625 -0.03520 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.03757 -0.06491 -0.00656 0.00492 -0.10211 41 2PZ 0.04800 -0.07610 -0.08150 0.05632 0.00743 42 3S -0.05150 -0.10929 0.14080 -0.04305 -0.07148 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.02009 -0.02799 0.01077 -0.05970 -0.03517 45 3PZ 0.00727 -0.01951 -0.03102 0.03515 0.01040 46 6 C 1S 0.04422 -0.05587 -0.06538 -0.05216 -0.02089 47 2S -0.07908 0.09702 0.11418 0.09625 0.03520 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.03757 -0.06491 0.00656 0.00492 -0.10211 50 2PZ 0.04800 0.07610 -0.08150 -0.05632 -0.00743 51 3S -0.05150 0.10929 0.14080 0.04305 0.07148 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.02009 -0.02799 -0.01077 -0.05970 -0.03517 54 3PZ 0.00727 0.01951 -0.03102 -0.03515 -0.01040 55 7 C 1S -0.04422 0.05587 0.06538 -0.05216 0.02089 56 2S 0.07908 -0.09702 -0.11418 0.09625 -0.03520 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.03757 -0.06491 0.00656 -0.00492 -0.10211 59 2PZ 0.04800 0.07610 -0.08150 0.05632 -0.00743 60 3S 0.05150 -0.10929 -0.14080 0.04305 -0.07148 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.02009 -0.02799 -0.01077 0.05970 -0.03517 63 3PZ 0.00727 0.01951 -0.03102 0.03515 -0.01040 64 8 C 1S -0.04422 -0.05587 0.06538 0.05216 -0.02089 65 2S 0.07908 0.09702 -0.11418 -0.09625 0.03520 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.03757 -0.06491 -0.00656 -0.00492 -0.10211 68 2PZ 0.04800 -0.07610 -0.08150 -0.05632 0.00743 69 3S 0.05150 0.10929 -0.14080 -0.04305 0.07148 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.02009 -0.02799 0.01077 0.05970 -0.03517 72 3PZ 0.00727 -0.01951 -0.03102 -0.03515 0.01040 73 9 C 1S -0.05340 -0.06296 0.00387 0.00716 -0.01900 74 2S 0.09185 0.10975 -0.00523 -0.01507 0.03572 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.01937 -0.04530 -0.15422 0.07477 -0.02660 77 2PZ -0.07374 0.04132 -0.00827 -0.10206 -0.12199 78 3S 0.11361 0.13319 -0.02777 0.02900 0.02346 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.03360 -0.02666 -0.03054 0.05681 0.01359 81 3PZ -0.04022 0.02546 0.00223 -0.11156 -0.05583 82 10 C 1S -0.05340 0.06296 0.00387 -0.00716 0.01900 83 2S 0.09185 -0.10975 -0.00523 0.01507 -0.03572 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.01937 -0.04530 0.15422 0.07477 -0.02660 86 2PZ -0.07374 -0.04132 -0.00827 0.10206 0.12199 87 3S 0.11361 -0.13319 -0.02777 -0.02900 -0.02346 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.03360 -0.02666 0.03054 0.05681 0.01359 90 3PZ -0.04022 -0.02546 0.00223 0.11156 0.05583 91 11 C 1S -0.07624 -0.05307 -0.02553 -0.07246 0.05786 92 2S 0.13158 0.09314 0.04428 0.12913 -0.10180 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.07375 0.05955 0.01520 0.08669 -0.07582 95 2PZ -0.03877 0.03456 -0.05075 0.00261 0.01591 96 3S 0.13791 0.09795 0.06300 0.11814 -0.11188 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.01096 0.02190 0.01142 0.03855 -0.04146 99 3PZ -0.01548 -0.00154 -0.01860 -0.04277 0.02805 100 12 C 1S -0.07624 0.05307 -0.02553 0.07246 -0.05786 101 2S 0.13158 -0.09314 0.04428 -0.12913 0.10180 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.07375 0.05955 -0.01520 0.08669 -0.07582 104 2PZ -0.03877 -0.03456 -0.05075 -0.00261 -0.01591 105 3S 0.13791 -0.09795 0.06300 -0.11814 0.11188 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.01096 0.02190 -0.01142 0.03855 -0.04146 108 3PZ -0.01548 0.00154 -0.01860 0.04277 -0.02805 109 13 C 1S 0.07624 0.05307 0.02553 -0.07246 -0.05786 110 2S -0.13158 -0.09314 -0.04428 0.12913 0.10180 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.07375 0.05955 0.01520 -0.08669 -0.07582 113 2PZ -0.03877 0.03456 -0.05075 -0.00261 0.01591 114 3S -0.13791 -0.09795 -0.06300 0.11814 0.11188 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.01096 0.02190 0.01142 -0.03855 -0.04146 117 3PZ -0.01548 -0.00154 -0.01860 0.04277 0.02805 118 14 C 1S 0.07624 -0.05307 0.02553 0.07246 0.05786 119 2S -0.13158 0.09314 -0.04428 -0.12913 -0.10180 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.07375 0.05955 -0.01520 -0.08669 -0.07582 122 2PZ -0.03877 -0.03456 -0.05075 0.00261 -0.01591 123 3S -0.13791 0.09795 -0.06300 -0.11814 -0.11188 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.01096 0.02190 -0.01142 -0.03855 -0.04146 126 3PZ -0.01548 0.00154 -0.01860 -0.04277 -0.02805 127 15 H 1S -0.02912 -0.05667 0.07146 -0.05913 -0.06725 128 2S -0.00118 -0.01698 0.02393 -0.00821 -0.03342 129 16 H 1S -0.02912 0.05667 0.07146 0.05913 0.06725 130 2S -0.00118 0.01698 0.02393 0.00821 0.03342 131 17 H 1S 0.02912 -0.05667 -0.07146 0.05913 -0.06725 132 2S 0.00118 -0.01698 -0.02393 0.00821 -0.03342 133 18 H 1S 0.02912 0.05667 -0.07146 -0.05913 0.06725 134 2S 0.00118 0.01698 -0.02393 -0.00821 0.03342 135 19 H 1S 0.05478 0.04813 0.04482 0.09360 -0.08451 136 2S 0.01243 0.01328 0.01753 0.02987 -0.03161 137 20 H 1S 0.05478 -0.04813 0.04482 -0.09360 0.08451 138 2S 0.01243 -0.01328 0.01753 -0.02987 0.03161 139 21 H 1S -0.05478 -0.04813 -0.04482 0.09360 0.08451 140 2S -0.01243 -0.01328 -0.01753 0.02987 0.03161 141 22 H 1S -0.05478 0.04813 -0.04482 -0.09360 -0.08451 142 2S -0.01243 0.01328 -0.01753 -0.02987 -0.03161 26 27 28 29 30 (AG)--O (AG)--O (B3G)--O (B1U)--O (AG)--O Eigenvalues -- -0.77980 -0.70678 -0.68829 -0.63067 -0.62968 1 1 C 1S 0.04554 -0.02355 0.00000 -0.04059 0.02710 2 2S -0.07968 0.03846 0.00000 0.07042 -0.04986 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.15817 0.00000 0.00000 5 2PZ 0.22254 0.06497 0.00000 0.03375 0.10330 6 3S -0.09744 0.08874 0.00000 0.14455 -0.05690 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.17062 0.00000 0.00000 9 3PZ 0.06644 0.04404 0.00000 -0.02504 0.04394 10 2 C 1S 0.04554 -0.02355 0.00000 0.04059 0.02710 11 2S -0.07968 0.03846 0.00000 -0.07042 -0.04986 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.15817 0.00000 0.00000 14 2PZ -0.22254 -0.06497 0.00000 0.03375 -0.10330 15 3S -0.09744 0.08874 0.00000 -0.14455 -0.05690 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.17062 0.00000 0.00000 18 3PZ -0.06644 -0.04404 0.00000 -0.02504 -0.04394 19 3 C 1S -0.05567 0.03095 0.04951 0.01121 0.00618 20 2S 0.09729 -0.05274 -0.09356 -0.02029 -0.00855 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.01738 -0.13593 0.08473 -0.01081 -0.01723 23 2PZ -0.04153 -0.03386 -0.06431 -0.10953 0.07596 24 3S 0.12780 -0.09372 -0.05053 -0.04594 -0.03617 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.01455 -0.04213 0.01781 -0.00696 -0.00161 27 3PZ -0.02636 -0.01876 0.04376 -0.04944 0.03466 28 4 C 1S -0.05567 0.03095 -0.04951 0.01121 0.00618 29 2S 0.09729 -0.05274 0.09356 -0.02029 -0.00855 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.01738 0.13593 0.08473 0.01081 0.01723 32 2PZ -0.04153 -0.03386 0.06431 -0.10953 0.07596 33 3S 0.12780 -0.09372 0.05053 -0.04594 -0.03617 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.01455 0.04213 0.01781 0.00696 0.00161 36 3PZ -0.02636 -0.01876 -0.04376 -0.04944 0.03466 37 5 C 1S 0.01152 -0.01418 -0.03874 -0.01285 -0.00972 38 2S -0.01906 0.02162 0.07017 0.01968 0.01939 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.04230 0.16363 0.10135 0.09128 -0.12618 41 2PZ -0.06241 0.09696 -0.05238 -0.02125 0.16418 42 3S -0.01947 0.04839 0.05120 0.05599 0.01478 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.01487 0.06265 0.08340 0.03818 -0.06895 45 3PZ -0.02301 0.03498 -0.05997 -0.01285 0.07884 46 6 C 1S 0.01152 -0.01418 0.03874 -0.01285 -0.00972 47 2S -0.01906 0.02162 -0.07017 0.01968 0.01939 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.04230 -0.16363 0.10135 -0.09128 0.12618 50 2PZ -0.06241 0.09696 0.05238 -0.02125 0.16418 51 3S -0.01947 0.04839 -0.05120 0.05599 0.01478 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.01487 -0.06265 0.08340 -0.03818 0.06895 54 3PZ -0.02301 0.03498 0.05997 -0.01285 0.07884 55 7 C 1S 0.01152 -0.01418 0.03874 0.01285 -0.00972 56 2S -0.01906 0.02162 -0.07017 -0.01968 0.01939 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.04230 0.16363 -0.10135 -0.09128 -0.12618 59 2PZ 0.06241 -0.09696 -0.05238 -0.02125 -0.16418 60 3S -0.01947 0.04839 -0.05120 -0.05599 0.01478 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.01487 0.06265 -0.08340 -0.03818 -0.06895 63 3PZ 0.02301 -0.03498 -0.05997 -0.01285 -0.07884 64 8 C 1S 0.01152 -0.01418 -0.03874 0.01285 -0.00972 65 2S -0.01906 0.02162 0.07017 -0.01968 0.01939 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.04230 -0.16363 -0.10135 0.09128 0.12618 68 2PZ 0.06241 -0.09696 0.05238 -0.02125 -0.16418 69 3S -0.01947 0.04839 0.05120 -0.05599 0.01478 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.01487 -0.06265 -0.08340 0.03818 0.06895 72 3PZ 0.02301 -0.03498 0.05997 -0.01285 -0.07884 73 9 C 1S -0.05567 0.03095 -0.04951 -0.01121 0.00618 74 2S 0.09729 -0.05274 0.09356 0.02029 -0.00855 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.01738 -0.13593 -0.08473 0.01081 -0.01723 77 2PZ 0.04153 0.03386 -0.06431 -0.10953 -0.07596 78 3S 0.12780 -0.09372 0.05053 0.04594 -0.03617 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.01455 -0.04213 -0.01781 0.00696 -0.00161 81 3PZ 0.02636 0.01876 0.04376 -0.04944 -0.03466 82 10 C 1S -0.05567 0.03095 0.04951 -0.01121 0.00618 83 2S 0.09729 -0.05274 -0.09356 0.02029 -0.00855 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.01738 0.13593 -0.08473 -0.01081 0.01723 86 2PZ 0.04153 0.03386 0.06431 -0.10953 -0.07596 87 3S 0.12780 -0.09372 -0.05053 0.04594 -0.03617 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.01455 0.04213 -0.01781 -0.00696 0.00161 90 3PZ 0.02636 0.01876 -0.04376 -0.04944 -0.03466 91 11 C 1S 0.03577 0.00476 -0.02618 -0.00364 -0.00436 92 2S -0.06192 -0.00781 0.04343 0.00917 0.00831 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.05128 -0.08592 0.04386 -0.11055 -0.12839 95 2PZ 0.13199 0.06643 -0.06793 0.16685 -0.01007 96 3S -0.09591 -0.02678 0.07564 -0.00296 0.00449 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00680 -0.04049 0.04922 -0.04912 -0.05921 99 3PZ 0.04852 0.03445 -0.02287 0.08279 0.00312 100 12 C 1S 0.03577 0.00476 0.02618 -0.00364 -0.00436 101 2S -0.06192 -0.00781 -0.04343 0.00917 0.00831 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.05128 0.08592 0.04386 0.11055 0.12839 104 2PZ 0.13199 0.06643 0.06793 0.16685 -0.01007 105 3S -0.09591 -0.02678 -0.07564 -0.00296 0.00449 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00680 0.04049 0.04922 0.04912 0.05921 108 3PZ 0.04852 0.03445 0.02287 0.08279 0.00312 109 13 C 1S 0.03577 0.00476 -0.02618 0.00364 -0.00436 110 2S -0.06192 -0.00781 0.04343 -0.00917 0.00831 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.05128 0.08592 -0.04386 -0.11055 0.12839 113 2PZ -0.13199 -0.06643 0.06793 0.16685 0.01007 114 3S -0.09591 -0.02678 0.07564 0.00296 0.00449 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00680 0.04049 -0.04922 -0.04912 0.05921 117 3PZ -0.04852 -0.03445 0.02287 0.08279 -0.00312 118 14 C 1S 0.03577 0.00476 0.02618 0.00364 -0.00436 119 2S -0.06192 -0.00781 -0.04343 -0.00917 0.00831 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.05128 -0.08592 -0.04386 0.11055 -0.12839 122 2PZ -0.13199 -0.06643 -0.06793 0.16685 0.01007 123 3S -0.09591 -0.02678 -0.07564 0.00296 0.00449 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00680 -0.04049 -0.04922 0.04912 -0.05921 126 3PZ -0.04852 -0.03445 -0.02287 0.08279 -0.00312 127 15 H 1S -0.01553 0.07178 0.10743 0.07222 -0.10877 128 2S -0.00842 0.04172 0.04743 0.04544 -0.07208 129 16 H 1S -0.01553 0.07178 -0.10743 0.07222 -0.10877 130 2S -0.00842 0.04172 -0.04743 0.04544 -0.07208 131 17 H 1S -0.01553 0.07178 -0.10743 -0.07222 -0.10877 132 2S -0.00842 0.04172 -0.04743 -0.04544 -0.07208 133 18 H 1S -0.01553 0.07178 0.10743 -0.07222 -0.10877 134 2S -0.00842 0.04172 0.04743 -0.04544 -0.07208 135 19 H 1S -0.07330 -0.06205 0.07510 -0.12081 -0.03668 136 2S -0.03172 -0.03141 0.03872 -0.07886 -0.02345 137 20 H 1S -0.07330 -0.06205 -0.07510 -0.12081 -0.03668 138 2S -0.03172 -0.03141 -0.03872 -0.07886 -0.02345 139 21 H 1S -0.07330 -0.06205 0.07510 0.12081 -0.03668 140 2S -0.03172 -0.03141 0.03872 0.07886 -0.02345 141 22 H 1S -0.07330 -0.06205 -0.07510 0.12081 -0.03668 142 2S -0.03172 -0.03141 -0.03872 0.07886 -0.02345 31 32 33 34 35 (B2U)--O (B1U)--O (B2U)--O (B3U)--O (AG)--O Eigenvalues -- -0.62005 -0.59318 -0.58505 -0.56372 -0.55896 1 1 C 1S 0.00000 -0.04866 0.00000 0.00000 -0.00542 2 2S 0.00000 0.08967 0.00000 0.00000 0.00951 3 2PX 0.00000 0.00000 0.00000 0.19963 0.00000 4 2PY 0.06031 0.00000 -0.18128 0.00000 0.00000 5 2PZ 0.00000 0.05236 0.00000 0.00000 0.18507 6 3S 0.00000 0.03974 0.00000 0.00000 0.01412 7 3PX 0.00000 0.00000 0.00000 0.13714 0.00000 8 3PY 0.05090 0.00000 -0.08591 0.00000 0.00000 9 3PZ 0.00000 0.18153 0.00000 0.00000 0.07122 10 2 C 1S 0.00000 0.04866 0.00000 0.00000 -0.00542 11 2S 0.00000 -0.08967 0.00000 0.00000 0.00951 12 2PX 0.00000 0.00000 0.00000 0.19963 0.00000 13 2PY 0.06031 0.00000 -0.18128 0.00000 0.00000 14 2PZ 0.00000 0.05236 0.00000 0.00000 -0.18507 15 3S 0.00000 -0.03974 0.00000 0.00000 0.01412 16 3PX 0.00000 0.00000 0.00000 0.13714 0.00000 17 3PY 0.05090 0.00000 -0.08591 0.00000 0.00000 18 3PZ 0.00000 0.18153 0.00000 0.00000 -0.07122 19 3 C 1S 0.02910 -0.03080 0.01190 0.00000 -0.00450 20 2S -0.04889 0.05341 -0.02129 0.00000 0.00730 21 2PX 0.00000 0.00000 0.00000 0.14447 0.00000 22 2PY -0.07358 0.05741 0.20062 0.00000 -0.10732 23 2PZ 0.04933 -0.13747 0.04032 0.00000 -0.00345 24 3S -0.08760 0.08603 -0.04501 0.00000 0.02579 25 3PX 0.00000 0.00000 0.00000 0.09703 0.00000 26 3PY -0.03950 -0.05487 0.08137 0.00000 -0.06397 27 3PZ -0.00552 -0.13872 0.02420 0.00000 -0.01817 28 4 C 1S -0.02910 -0.03080 -0.01190 0.00000 -0.00450 29 2S 0.04889 0.05341 0.02129 0.00000 0.00730 30 2PX 0.00000 0.00000 0.00000 0.14447 0.00000 31 2PY -0.07358 -0.05741 0.20062 0.00000 0.10732 32 2PZ -0.04933 -0.13747 -0.04032 0.00000 -0.00345 33 3S 0.08760 0.08603 0.04501 0.00000 0.02579 34 3PX 0.00000 0.00000 0.00000 0.09703 0.00000 35 3PY -0.03950 0.05487 0.08137 0.00000 0.06397 36 3PZ 0.00552 -0.13872 -0.02420 0.00000 -0.01817 37 5 C 1S -0.00574 0.02648 -0.01286 0.00000 0.00076 38 2S 0.00995 -0.05048 0.02520 0.00000 -0.00236 39 2PX 0.00000 0.00000 0.00000 0.10121 0.00000 40 2PY -0.02535 -0.07207 -0.16910 0.00000 0.02976 41 2PZ 0.21104 0.01534 -0.06444 0.00000 0.13114 42 3S 0.02139 0.00268 0.03217 0.00000 0.01011 43 3PX 0.00000 0.00000 0.00000 0.07099 0.00000 44 3PY -0.03403 -0.10951 -0.07972 0.00000 0.00353 45 3PZ 0.09868 0.00682 -0.03207 0.00000 0.05961 46 6 C 1S 0.00574 0.02648 0.01286 0.00000 0.00076 47 2S -0.00995 -0.05048 -0.02520 0.00000 -0.00236 48 2PX 0.00000 0.00000 0.00000 0.10121 0.00000 49 2PY -0.02535 0.07207 -0.16910 0.00000 -0.02976 50 2PZ -0.21104 0.01534 0.06444 0.00000 0.13114 51 3S -0.02139 0.00268 -0.03217 0.00000 0.01011 52 3PX 0.00000 0.00000 0.00000 0.07099 0.00000 53 3PY -0.03403 0.10951 -0.07972 0.00000 -0.00353 54 3PZ -0.09868 0.00682 0.03207 0.00000 0.05961 55 7 C 1S -0.00574 -0.02648 -0.01286 0.00000 0.00076 56 2S 0.00995 0.05048 0.02520 0.00000 -0.00236 57 2PX 0.00000 0.00000 0.00000 0.10121 0.00000 58 2PY -0.02535 0.07207 -0.16910 0.00000 0.02976 59 2PZ -0.21104 0.01534 0.06444 0.00000 -0.13114 60 3S 0.02139 -0.00268 0.03217 0.00000 0.01011 61 3PX 0.00000 0.00000 0.00000 0.07099 0.00000 62 3PY -0.03403 0.10951 -0.07972 0.00000 0.00353 63 3PZ -0.09868 0.00682 0.03207 0.00000 -0.05961 64 8 C 1S 0.00574 -0.02648 0.01286 0.00000 0.00076 65 2S -0.00995 0.05048 -0.02520 0.00000 -0.00236 66 2PX 0.00000 0.00000 0.00000 0.10121 0.00000 67 2PY -0.02535 -0.07207 -0.16910 0.00000 -0.02976 68 2PZ 0.21104 0.01534 -0.06444 0.00000 -0.13114 69 3S -0.02139 -0.00268 -0.03217 0.00000 0.01011 70 3PX 0.00000 0.00000 0.00000 0.07099 0.00000 71 3PY -0.03403 -0.10951 -0.07972 0.00000 -0.00353 72 3PZ 0.09868 0.00682 -0.03207 0.00000 -0.05961 73 9 C 1S 0.02910 0.03080 0.01190 0.00000 -0.00450 74 2S -0.04889 -0.05341 -0.02129 0.00000 0.00730 75 2PX 0.00000 0.00000 0.00000 0.14447 0.00000 76 2PY -0.07358 -0.05741 0.20062 0.00000 -0.10732 77 2PZ -0.04933 -0.13747 -0.04032 0.00000 0.00345 78 3S -0.08760 -0.08603 -0.04501 0.00000 0.02579 79 3PX 0.00000 0.00000 0.00000 0.09703 0.00000 80 3PY -0.03950 0.05487 0.08137 0.00000 -0.06397 81 3PZ 0.00552 -0.13872 -0.02420 0.00000 0.01817 82 10 C 1S -0.02910 0.03080 -0.01190 0.00000 -0.00450 83 2S 0.04889 -0.05341 0.02129 0.00000 0.00730 84 2PX 0.00000 0.00000 0.00000 0.14447 0.00000 85 2PY -0.07358 0.05741 0.20062 0.00000 0.10732 86 2PZ 0.04933 -0.13747 0.04032 0.00000 0.00345 87 3S 0.08760 -0.08603 0.04501 0.00000 0.02579 88 3PX 0.00000 0.00000 0.00000 0.09703 0.00000 89 3PY -0.03950 -0.05487 0.08137 0.00000 0.06397 90 3PZ -0.00552 -0.13872 0.02420 0.00000 0.01817 91 11 C 1S -0.02746 0.00073 0.00257 0.00000 0.01238 92 2S 0.04888 -0.00162 -0.00676 0.00000 -0.02473 93 2PX 0.00000 0.00000 0.00000 0.08449 0.00000 94 2PY 0.03683 0.17630 0.01508 0.00000 0.20600 95 2PZ -0.09264 0.11050 -0.08602 0.00000 -0.06798 96 3S 0.05196 -0.02819 -0.00405 0.00000 -0.03599 97 3PX 0.00000 0.00000 0.00000 0.05785 0.00000 98 3PY 0.02770 0.07717 0.01783 0.00000 0.09548 99 3PZ -0.07763 0.02987 -0.04095 0.00000 -0.04932 100 12 C 1S 0.02746 0.00073 -0.00257 0.00000 0.01238 101 2S -0.04888 -0.00162 0.00676 0.00000 -0.02473 102 2PX 0.00000 0.00000 0.00000 0.08449 0.00000 103 2PY 0.03683 -0.17630 0.01508 0.00000 -0.20600 104 2PZ 0.09264 0.11050 0.08602 0.00000 -0.06798 105 3S -0.05196 -0.02819 0.00405 0.00000 -0.03599 106 3PX 0.00000 0.00000 0.00000 0.05785 0.00000 107 3PY 0.02770 -0.07717 0.01783 0.00000 -0.09548 108 3PZ 0.07763 0.02987 0.04095 0.00000 -0.04932 109 13 C 1S 0.02746 -0.00073 -0.00257 0.00000 0.01238 110 2S -0.04888 0.00162 0.00676 0.00000 -0.02473 111 2PX 0.00000 0.00000 0.00000 0.08449 0.00000 112 2PY 0.03683 0.17630 0.01508 0.00000 -0.20600 113 2PZ -0.09264 0.11050 -0.08602 0.00000 0.06798 114 3S -0.05196 0.02819 0.00405 0.00000 -0.03599 115 3PX 0.00000 0.00000 0.00000 0.05785 0.00000 116 3PY 0.02770 0.07717 0.01783 0.00000 -0.09548 117 3PZ -0.07763 0.02987 -0.04095 0.00000 0.04932 118 14 C 1S -0.02746 -0.00073 0.00257 0.00000 0.01238 119 2S 0.04888 0.00162 -0.00676 0.00000 -0.02473 120 2PX 0.00000 0.00000 0.00000 0.08449 0.00000 121 2PY 0.03683 -0.17630 0.01508 0.00000 0.20600 122 2PZ 0.09264 0.11050 0.08602 0.00000 0.06798 123 3S 0.05196 0.02819 -0.00405 0.00000 -0.03599 124 3PX 0.00000 0.00000 0.00000 0.05785 0.00000 125 3PY 0.02770 -0.07717 0.01783 0.00000 0.09548 126 3PZ 0.07763 0.02987 0.04095 0.00000 0.04932 127 15 H 1S -0.07060 -0.08235 -0.06657 0.00000 -0.02528 128 2S -0.04155 -0.03642 -0.05221 0.00000 -0.01499 129 16 H 1S 0.07060 -0.08235 0.06657 0.00000 -0.02528 130 2S 0.04155 -0.03642 0.05221 0.00000 -0.01499 131 17 H 1S -0.07060 0.08235 -0.06657 0.00000 -0.02528 132 2S -0.04155 0.03642 -0.05221 0.00000 -0.01499 133 18 H 1S 0.07060 0.08235 0.06657 0.00000 -0.02528 134 2S 0.04155 0.03642 0.05221 0.00000 -0.01499 135 19 H 1S 0.09701 0.00680 0.04898 0.00000 0.10791 136 2S 0.05035 0.00027 0.03296 0.00000 0.08034 137 20 H 1S -0.09701 0.00680 -0.04898 0.00000 0.10791 138 2S -0.05035 0.00027 -0.03296 0.00000 0.08034 139 21 H 1S -0.09701 -0.00680 -0.04898 0.00000 0.10791 140 2S -0.05035 -0.00027 -0.03296 0.00000 0.08034 141 22 H 1S 0.09701 -0.00680 0.04898 0.00000 0.10791 142 2S 0.05035 -0.00027 0.03296 0.00000 0.08034 36 37 38 39 40 (B1U)--O (B3G)--O (B2U)--O (AG)--O (B2G)--O Eigenvalues -- -0.54887 -0.53663 -0.49731 -0.48181 -0.47782 1 1 C 1S 0.02896 0.00000 0.00000 -0.00517 0.00000 2 2S -0.05164 0.00000 0.00000 0.00618 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.09608 4 2PY 0.00000 0.00461 0.15761 0.00000 0.00000 5 2PZ -0.05641 0.00000 0.00000 0.25885 0.00000 6 3S -0.05762 0.00000 0.00000 0.07528 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.08612 8 3PY 0.00000 -0.06073 0.07728 0.00000 0.00000 9 3PZ -0.00671 0.00000 0.00000 0.17253 0.00000 10 2 C 1S -0.02896 0.00000 0.00000 -0.00517 0.00000 11 2S 0.05164 0.00000 0.00000 0.00618 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.09608 13 2PY 0.00000 -0.00461 0.15761 0.00000 0.00000 14 2PZ -0.05641 0.00000 0.00000 -0.25885 0.00000 15 3S 0.05762 0.00000 0.00000 0.07528 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.08612 17 3PY 0.00000 0.06073 0.07728 0.00000 0.00000 18 3PZ -0.00671 0.00000 0.00000 -0.17253 0.00000 19 3 C 1S 0.01565 -0.01008 0.01227 -0.00713 0.00000 20 2S -0.03101 0.01918 -0.02043 0.01599 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.15191 22 2PY -0.11596 -0.10919 -0.01449 -0.03522 0.00000 23 2PZ -0.07372 -0.15165 0.14457 0.15676 0.00000 24 3S -0.01979 -0.00667 -0.03166 -0.00159 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.11379 26 3PY -0.07842 -0.03641 -0.00443 0.01796 0.00000 27 3PZ -0.03369 -0.10161 0.10484 0.11963 0.00000 28 4 C 1S 0.01565 0.01008 -0.01227 -0.00713 0.00000 29 2S -0.03101 -0.01918 0.02043 0.01599 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.15191 31 2PY 0.11596 -0.10919 -0.01449 0.03522 0.00000 32 2PZ -0.07372 0.15165 -0.14457 0.15676 0.00000 33 3S -0.01979 0.00667 0.03166 -0.00159 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.11379 35 3PY 0.07842 -0.03641 -0.00443 -0.01796 0.00000 36 3PZ -0.03369 0.10161 -0.10484 0.11963 0.00000 37 5 C 1S 0.00113 0.00793 0.01213 0.00416 0.00000 38 2S -0.00340 -0.01720 -0.02304 -0.00671 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.06121 40 2PY 0.17091 0.13900 0.05844 0.01226 0.00000 41 2PZ 0.00311 0.00339 -0.15406 -0.13990 0.00000 42 3S 0.00216 0.01010 -0.04946 -0.03968 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.05002 44 3PY 0.09924 0.06640 0.05064 0.03294 0.00000 45 3PZ -0.03416 0.00463 -0.08675 -0.07641 0.00000 46 6 C 1S 0.00113 -0.00793 -0.01213 0.00416 0.00000 47 2S -0.00340 0.01720 0.02304 -0.00671 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.06121 49 2PY -0.17091 0.13900 0.05844 -0.01226 0.00000 50 2PZ 0.00311 -0.00339 0.15406 -0.13990 0.00000 51 3S 0.00216 -0.01010 0.04946 -0.03968 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.05002 53 3PY -0.09924 0.06640 0.05064 -0.03294 0.00000 54 3PZ -0.03416 -0.00463 0.08675 -0.07641 0.00000 55 7 C 1S -0.00113 -0.00793 0.01213 0.00416 0.00000 56 2S 0.00340 0.01720 -0.02304 -0.00671 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.06121 58 2PY -0.17091 -0.13900 0.05844 0.01226 0.00000 59 2PZ 0.00311 0.00339 0.15406 0.13990 0.00000 60 3S -0.00216 -0.01010 -0.04946 -0.03968 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.05002 62 3PY -0.09924 -0.06640 0.05064 0.03294 0.00000 63 3PZ -0.03416 0.00463 0.08675 0.07641 0.00000 64 8 C 1S -0.00113 0.00793 -0.01213 0.00416 0.00000 65 2S 0.00340 -0.01720 0.02304 -0.00671 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 -0.06121 67 2PY 0.17091 -0.13900 0.05844 -0.01226 0.00000 68 2PZ 0.00311 -0.00339 -0.15406 0.13990 0.00000 69 3S -0.00216 0.01010 0.04946 -0.03968 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.05002 71 3PY 0.09924 -0.06640 0.05064 -0.03294 0.00000 72 3PZ -0.03416 -0.00463 -0.08675 0.07641 0.00000 73 9 C 1S -0.01565 0.01008 0.01227 -0.00713 0.00000 74 2S 0.03101 -0.01918 -0.02043 0.01599 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.15191 76 2PY 0.11596 0.10919 -0.01449 -0.03522 0.00000 77 2PZ -0.07372 -0.15165 -0.14457 -0.15676 0.00000 78 3S 0.01979 0.00667 -0.03166 -0.00159 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.11379 80 3PY 0.07842 0.03641 -0.00443 0.01796 0.00000 81 3PZ -0.03369 -0.10161 -0.10484 -0.11963 0.00000 82 10 C 1S -0.01565 -0.01008 -0.01227 -0.00713 0.00000 83 2S 0.03101 0.01918 0.02043 0.01599 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.15191 85 2PY -0.11596 0.10919 -0.01449 0.03522 0.00000 86 2PZ -0.07372 0.15165 0.14457 -0.15676 0.00000 87 3S 0.01979 -0.00667 0.03166 -0.00159 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.11379 89 3PY -0.07842 0.03641 -0.00443 -0.01796 0.00000 90 3PZ -0.03369 0.10161 0.10484 -0.11963 0.00000 91 11 C 1S 0.00814 -0.00210 0.00713 0.01472 0.00000 92 2S -0.01726 0.00380 -0.01183 -0.02640 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.17024 94 2PY 0.17488 -0.01516 0.00028 -0.09142 0.00000 95 2PZ -0.01401 0.16790 -0.15137 -0.14139 0.00000 96 3S -0.01821 0.02038 -0.03470 -0.03666 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.13725 98 3PY 0.08853 -0.03878 0.03238 -0.05101 0.00000 99 3PZ -0.01815 0.11020 -0.10003 -0.06607 0.00000 100 12 C 1S 0.00814 0.00210 -0.00713 0.01472 0.00000 101 2S -0.01726 -0.00380 0.01183 -0.02640 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.17024 103 2PY -0.17488 -0.01516 0.00028 0.09142 0.00000 104 2PZ -0.01401 -0.16790 0.15137 -0.14139 0.00000 105 3S -0.01821 -0.02038 0.03470 -0.03666 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.13725 107 3PY -0.08853 -0.03878 0.03238 0.05101 0.00000 108 3PZ -0.01815 -0.11020 0.10003 -0.06607 0.00000 109 13 C 1S -0.00814 -0.00210 -0.00713 0.01472 0.00000 110 2S 0.01726 0.00380 0.01183 -0.02640 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.17024 112 2PY 0.17488 0.01516 0.00028 0.09142 0.00000 113 2PZ -0.01401 -0.16790 -0.15137 0.14139 0.00000 114 3S 0.01821 0.02038 0.03470 -0.03666 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 -0.13725 116 3PY 0.08853 0.03878 0.03238 0.05101 0.00000 117 3PZ -0.01815 -0.11020 -0.10003 0.06607 0.00000 118 14 C 1S -0.00814 0.00210 0.00713 0.01472 0.00000 119 2S 0.01726 -0.00380 -0.01183 -0.02640 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.17024 121 2PY -0.17488 0.01516 0.00028 -0.09142 0.00000 122 2PZ -0.01401 0.16790 0.15137 0.14139 0.00000 123 3S 0.01821 -0.02038 -0.03470 -0.03666 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.13725 125 3PY -0.08853 0.03878 0.03238 -0.05101 0.00000 126 3PZ -0.01815 0.11020 0.10003 0.06607 0.00000 127 15 H 1S 0.10887 0.07915 0.08366 0.05900 0.00000 128 2S 0.07610 0.06223 0.06949 0.04502 0.00000 129 16 H 1S 0.10887 -0.07915 -0.08366 0.05900 0.00000 130 2S 0.07610 -0.06223 -0.06949 0.04502 0.00000 131 17 H 1S -0.10887 -0.07915 0.08366 0.05900 0.00000 132 2S -0.07610 -0.06223 0.06949 0.04502 0.00000 133 18 H 1S -0.10887 0.07915 -0.08366 0.05900 0.00000 134 2S -0.07610 0.06223 -0.06949 0.04502 0.00000 135 19 H 1S 0.07129 -0.10499 0.09014 0.02825 0.00000 136 2S 0.05430 -0.06821 0.06588 0.03168 0.00000 137 20 H 1S 0.07129 0.10499 -0.09014 0.02825 0.00000 138 2S 0.05430 0.06821 -0.06588 0.03168 0.00000 139 21 H 1S -0.07129 -0.10499 -0.09014 0.02825 0.00000 140 2S -0.05430 -0.06821 -0.06588 0.03168 0.00000 141 22 H 1S -0.07129 0.10499 0.09014 0.02825 0.00000 142 2S -0.05430 0.06821 0.06588 0.03168 0.00000 41 42 43 44 45 (B3G)--O (B1G)--O (B3U)--O (B3U)--O (AU)--O Eigenvalues -- -0.45580 -0.44827 -0.36378 -0.31710 -0.31115 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 -0.10595 0.24849 0.00000 4 2PY 0.23679 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09684 0.23639 0.00000 8 3PY 0.18445 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 -0.10595 0.24849 0.00000 13 2PY -0.23679 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 -0.09684 0.23639 0.00000 17 3PY -0.18445 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00115 0.00000 0.00000 0.00000 0.00000 20 2S -0.00083 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.14288 -0.01450 -0.01179 0.21582 22 2PY 0.18824 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.12436 0.00000 0.00000 0.00000 0.00000 24 3S 0.00075 0.00000 0.00000 0.00000 0.00000 25 3PX 0.00000 0.12283 -0.01283 -0.01587 0.21036 26 3PY 0.10354 0.00000 0.00000 0.00000 0.00000 27 3PZ -0.05224 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00115 0.00000 0.00000 0.00000 0.00000 29 2S 0.00083 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.14288 -0.01450 -0.01179 -0.21582 31 2PY 0.18824 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.12436 0.00000 0.00000 0.00000 0.00000 33 3S -0.00075 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 -0.12283 -0.01283 -0.01587 -0.21036 35 3PY 0.10354 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.05224 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00130 0.00000 0.00000 0.00000 0.00000 38 2S -0.00044 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.20072 -0.08026 -0.19635 0.13509 40 2PY -0.12015 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.02523 0.00000 0.00000 0.00000 0.00000 42 3S -0.01868 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.16698 -0.07816 -0.19479 0.14300 44 3PY -0.09265 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.01040 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00130 0.00000 0.00000 0.00000 0.00000 47 2S 0.00044 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.20072 -0.08026 -0.19635 -0.13509 49 2PY -0.12015 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.02523 0.00000 0.00000 0.00000 0.00000 51 3S 0.01868 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.16698 -0.07816 -0.19479 -0.14300 53 3PY -0.09265 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.01040 0.00000 0.00000 0.00000 0.00000 55 7 C 1S -0.00130 0.00000 0.00000 0.00000 0.00000 56 2S 0.00044 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.20072 -0.08026 -0.19635 -0.13509 58 2PY 0.12015 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.02523 0.00000 0.00000 0.00000 0.00000 60 3S 0.01868 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.16698 -0.07816 -0.19479 -0.14300 62 3PY 0.09265 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.01040 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00130 0.00000 0.00000 0.00000 0.00000 65 2S -0.00044 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 -0.20072 -0.08026 -0.19635 0.13509 67 2PY 0.12015 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.02523 0.00000 0.00000 0.00000 0.00000 69 3S -0.01868 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 -0.16698 -0.07816 -0.19479 0.14300 71 3PY 0.09265 0.00000 0.00000 0.00000 0.00000 72 3PZ 0.01040 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00115 0.00000 0.00000 0.00000 0.00000 74 2S 0.00083 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.14288 -0.01450 -0.01179 -0.21582 76 2PY -0.18824 0.00000 0.00000 0.00000 0.00000 77 2PZ -0.12436 0.00000 0.00000 0.00000 0.00000 78 3S -0.00075 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.12283 -0.01283 -0.01587 -0.21036 80 3PY -0.10354 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.05224 0.00000 0.00000 0.00000 0.00000 82 10 C 1S -0.00115 0.00000 0.00000 0.00000 0.00000 83 2S -0.00083 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.14288 -0.01450 -0.01179 0.21582 85 2PY -0.18824 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.12436 0.00000 0.00000 0.00000 0.00000 87 3S 0.00075 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 -0.12283 -0.01283 -0.01587 0.21036 89 3PY -0.10354 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.05224 0.00000 0.00000 0.00000 0.00000 91 11 C 1S 0.00049 0.00000 0.00000 0.00000 0.00000 92 2S -0.00501 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.03179 0.23120 -0.02333 0.06632 94 2PY 0.00769 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.08353 0.00000 0.00000 0.00000 0.00000 96 3S 0.03196 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.01952 0.22255 -0.02168 0.06310 98 3PY -0.00999 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.08784 0.00000 0.00000 0.00000 0.00000 100 12 C 1S -0.00049 0.00000 0.00000 0.00000 0.00000 101 2S 0.00501 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 -0.03179 0.23120 -0.02333 -0.06632 103 2PY 0.00769 0.00000 0.00000 0.00000 0.00000 104 2PZ -0.08353 0.00000 0.00000 0.00000 0.00000 105 3S -0.03196 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 -0.01952 0.22255 -0.02168 -0.06310 107 3PY -0.00999 0.00000 0.00000 0.00000 0.00000 108 3PZ -0.08784 0.00000 0.00000 0.00000 0.00000 109 13 C 1S 0.00049 0.00000 0.00000 0.00000 0.00000 110 2S -0.00501 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 -0.03179 0.23120 -0.02333 0.06632 112 2PY -0.00769 0.00000 0.00000 0.00000 0.00000 113 2PZ -0.08353 0.00000 0.00000 0.00000 0.00000 114 3S 0.03196 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 -0.01952 0.22255 -0.02168 0.06310 116 3PY 0.00999 0.00000 0.00000 0.00000 0.00000 117 3PZ -0.08784 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00049 0.00000 0.00000 0.00000 0.00000 119 2S 0.00501 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.03179 0.23120 -0.02333 -0.06632 121 2PY -0.00769 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.08353 0.00000 0.00000 0.00000 0.00000 123 3S -0.03196 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.01952 0.22255 -0.02168 -0.06310 125 3PY 0.00999 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.08784 0.00000 0.00000 0.00000 0.00000 127 15 H 1S -0.08794 0.00000 0.00000 0.00000 0.00000 128 2S -0.07121 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.08794 0.00000 0.00000 0.00000 0.00000 130 2S 0.07121 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.08794 0.00000 0.00000 0.00000 0.00000 132 2S 0.07121 0.00000 0.00000 0.00000 0.00000 133 18 H 1S -0.08794 0.00000 0.00000 0.00000 0.00000 134 2S -0.07121 0.00000 0.00000 0.00000 0.00000 135 19 H 1S -0.05988 0.00000 0.00000 0.00000 0.00000 136 2S -0.04156 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.05988 0.00000 0.00000 0.00000 0.00000 138 2S 0.04156 0.00000 0.00000 0.00000 0.00000 139 21 H 1S -0.05988 0.00000 0.00000 0.00000 0.00000 140 2S -0.04156 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.05988 0.00000 0.00000 0.00000 0.00000 142 2S 0.04156 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (B2G)--O (B1G)--V (B2G)--V (AU)--V (B3U)--V Eigenvalues -- -0.26980 0.02973 0.14333 0.15856 0.23048 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 0.13348 0.00000 0.23607 0.00000 -0.17460 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.12086 0.00000 0.45042 0.00000 -0.35990 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX -0.13348 0.00000 -0.23607 0.00000 -0.17460 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX -0.12086 0.00000 -0.45042 0.00000 -0.35990 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX -0.13852 0.16423 -0.02564 0.01913 0.22870 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PX -0.15005 0.23050 -0.02987 0.02780 0.48483 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX -0.13852 -0.16423 -0.02564 -0.01913 0.22870 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PX -0.15005 -0.23050 -0.02987 -0.02780 0.48483 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX -0.10334 -0.13742 0.20583 -0.16416 -0.08039 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX -0.10724 -0.20007 0.38789 -0.27764 -0.21750 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 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 -0.10334 0.13742 0.20583 0.16416 -0.08039 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 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.10724 0.20007 0.38789 0.27764 -0.21750 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.10334 -0.13742 -0.20583 0.16416 -0.08039 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.10724 -0.20007 -0.38789 0.27764 -0.21750 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.10334 0.13742 -0.20583 -0.16416 -0.08039 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PX 0.10724 0.20007 -0.38789 -0.27764 -0.21750 71 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.13852 0.16423 0.02564 -0.01913 0.22870 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.15005 0.23050 0.02987 -0.02780 0.48483 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.13852 -0.16423 0.02564 0.01913 0.22870 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.15005 -0.23050 0.02987 0.02780 0.48483 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.18961 0.14651 0.02699 0.20998 -0.07766 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.20758 0.21217 0.03492 0.39230 -0.15112 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.18961 -0.14651 0.02699 -0.20998 -0.07766 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.20758 -0.21217 0.03492 -0.39230 -0.15112 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX -0.18961 -0.14651 -0.02699 0.20998 -0.07766 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX -0.20758 -0.21217 -0.03492 0.39230 -0.15112 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.18961 0.14651 -0.02699 -0.20998 -0.07766 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX -0.20758 0.21217 -0.03492 -0.39230 -0.15112 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 (AG)--V (B1G)--V (B2U)--V (B1U)--V (AG)--V Eigenvalues -- 0.25569 0.26600 0.27463 0.28077 0.28630 1 1 C 1S 0.02546 0.00000 0.00000 -0.02028 -0.00265 2 2S -0.04164 0.00000 0.00000 0.04325 0.00656 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.04477 0.00000 0.00000 5 2PZ -0.02714 0.00000 0.00000 -0.01069 -0.03996 6 3S -0.01027 0.00000 0.00000 -0.09775 0.12188 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.01069 0.00000 0.00000 9 3PZ 0.04374 0.00000 0.00000 0.02979 -0.01681 10 2 C 1S 0.02546 0.00000 0.00000 0.02028 -0.00265 11 2S -0.04164 0.00000 0.00000 -0.04325 0.00656 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.04477 0.00000 0.00000 14 2PZ 0.02714 0.00000 0.00000 -0.01069 0.03996 15 3S -0.01027 0.00000 0.00000 0.09775 0.12188 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.01069 0.00000 0.00000 18 3PZ -0.04374 0.00000 0.00000 0.02979 0.01681 19 3 C 1S 0.01085 0.00000 0.01153 0.00279 0.00839 20 2S -0.00017 0.00000 -0.01224 0.01071 -0.00404 21 2PX 0.00000 -0.16339 0.00000 0.00000 0.00000 22 2PY -0.02478 0.00000 0.01160 -0.00798 -0.00368 23 2PZ 0.05333 0.00000 0.00795 -0.00439 -0.02893 24 3S -0.21129 0.00000 -0.17709 -0.16254 -0.15570 25 3PX 0.00000 -0.35786 0.00000 0.00000 0.00000 26 3PY 0.12648 0.00000 0.07015 0.06053 0.05330 27 3PZ 0.11393 0.00000 -0.06675 -0.11714 -0.10252 28 4 C 1S 0.01085 0.00000 -0.01153 0.00279 0.00839 29 2S -0.00017 0.00000 0.01224 0.01071 -0.00404 30 2PX 0.00000 0.16339 0.00000 0.00000 0.00000 31 2PY 0.02478 0.00000 0.01160 0.00798 0.00368 32 2PZ 0.05333 0.00000 -0.00795 -0.00439 -0.02893 33 3S -0.21129 0.00000 0.17709 -0.16254 -0.15570 34 3PX 0.00000 0.35786 0.00000 0.00000 0.00000 35 3PY -0.12648 0.00000 0.07015 -0.06053 -0.05330 36 3PZ 0.11393 0.00000 0.06675 -0.11714 -0.10252 37 5 C 1S 0.03895 0.00000 0.04035 -0.00062 -0.01889 38 2S -0.01924 0.00000 -0.01897 0.00465 0.01915 39 2PX 0.00000 0.06545 0.00000 0.00000 0.00000 40 2PY -0.11257 0.00000 -0.12780 -0.03282 0.00958 41 2PZ 0.04514 0.00000 0.06916 -0.01038 -0.02407 42 3S -0.70821 0.00000 -0.68899 -0.00309 0.24647 43 3PX 0.00000 0.15990 0.00000 0.00000 0.00000 44 3PY -0.36323 0.00000 -0.44492 -0.18987 0.01954 45 3PZ 0.24510 0.00000 0.26656 0.03820 -0.08411 46 6 C 1S 0.03895 0.00000 -0.04035 -0.00062 -0.01889 47 2S -0.01924 0.00000 0.01897 0.00465 0.01915 48 2PX 0.00000 -0.06545 0.00000 0.00000 0.00000 49 2PY 0.11257 0.00000 -0.12780 0.03282 -0.00958 50 2PZ 0.04514 0.00000 -0.06916 -0.01038 -0.02407 51 3S -0.70821 0.00000 0.68899 -0.00309 0.24647 52 3PX 0.00000 -0.15990 0.00000 0.00000 0.00000 53 3PY 0.36323 0.00000 -0.44492 0.18987 -0.01954 54 3PZ 0.24510 0.00000 -0.26656 0.03820 -0.08411 55 7 C 1S 0.03895 0.00000 0.04035 0.00062 -0.01889 56 2S -0.01924 0.00000 -0.01897 -0.00465 0.01915 57 2PX 0.00000 0.06545 0.00000 0.00000 0.00000 58 2PY -0.11257 0.00000 -0.12780 0.03282 0.00958 59 2PZ -0.04514 0.00000 -0.06916 -0.01038 0.02407 60 3S -0.70821 0.00000 -0.68899 0.00309 0.24647 61 3PX 0.00000 0.15990 0.00000 0.00000 0.00000 62 3PY -0.36323 0.00000 -0.44492 0.18987 0.01954 63 3PZ -0.24510 0.00000 -0.26656 0.03820 0.08411 64 8 C 1S 0.03895 0.00000 -0.04035 0.00062 -0.01889 65 2S -0.01924 0.00000 0.01897 -0.00465 0.01915 66 2PX 0.00000 -0.06545 0.00000 0.00000 0.00000 67 2PY 0.11257 0.00000 -0.12780 -0.03282 -0.00958 68 2PZ -0.04514 0.00000 0.06916 -0.01038 0.02407 69 3S -0.70821 0.00000 0.68899 0.00309 0.24647 70 3PX 0.00000 -0.15990 0.00000 0.00000 0.00000 71 3PY 0.36323 0.00000 -0.44492 -0.18987 -0.01954 72 3PZ -0.24510 0.00000 0.26656 0.03820 0.08411 73 9 C 1S 0.01085 0.00000 0.01153 -0.00279 0.00839 74 2S -0.00017 0.00000 -0.01224 -0.01071 -0.00404 75 2PX 0.00000 -0.16339 0.00000 0.00000 0.00000 76 2PY -0.02478 0.00000 0.01160 0.00798 -0.00368 77 2PZ -0.05333 0.00000 -0.00795 -0.00439 0.02893 78 3S -0.21129 0.00000 -0.17709 0.16254 -0.15570 79 3PX 0.00000 -0.35786 0.00000 0.00000 0.00000 80 3PY 0.12648 0.00000 0.07015 -0.06053 0.05330 81 3PZ -0.11393 0.00000 0.06675 -0.11714 0.10252 82 10 C 1S 0.01085 0.00000 -0.01153 -0.00279 0.00839 83 2S -0.00017 0.00000 0.01224 -0.01071 -0.00404 84 2PX 0.00000 0.16339 0.00000 0.00000 0.00000 85 2PY 0.02478 0.00000 0.01160 -0.00798 0.00368 86 2PZ -0.05333 0.00000 0.00795 -0.00439 0.02893 87 3S -0.21129 0.00000 0.17709 0.16254 -0.15570 88 3PX 0.00000 0.35786 0.00000 0.00000 0.00000 89 3PY -0.12648 0.00000 0.07015 0.06053 -0.05330 90 3PZ -0.11393 0.00000 -0.06675 -0.11714 0.10252 91 11 C 1S -0.00411 0.00000 -0.00181 0.04258 0.04236 92 2S 0.00739 0.00000 0.01153 -0.02378 -0.02231 93 2PX 0.00000 0.20652 0.00000 0.00000 0.00000 94 2PY -0.00180 0.00000 0.01383 -0.08667 -0.08633 95 2PZ 0.07221 0.00000 0.03673 0.10618 0.10368 96 3S 0.00082 0.00000 -0.08459 -0.78788 -0.76856 97 3PX 0.00000 0.51855 0.00000 0.00000 0.00000 98 3PY -0.02582 0.00000 0.06322 -0.36144 -0.35032 99 3PZ 0.24991 0.00000 0.12285 0.37521 0.35494 100 12 C 1S -0.00411 0.00000 0.00181 0.04258 0.04236 101 2S 0.00739 0.00000 -0.01153 -0.02378 -0.02231 102 2PX 0.00000 -0.20652 0.00000 0.00000 0.00000 103 2PY 0.00180 0.00000 0.01383 0.08667 0.08633 104 2PZ 0.07221 0.00000 -0.03673 0.10618 0.10368 105 3S 0.00082 0.00000 0.08459 -0.78788 -0.76856 106 3PX 0.00000 -0.51855 0.00000 0.00000 0.00000 107 3PY 0.02582 0.00000 0.06322 0.36144 0.35032 108 3PZ 0.24991 0.00000 -0.12285 0.37521 0.35494 109 13 C 1S -0.00411 0.00000 0.00181 -0.04258 0.04236 110 2S 0.00739 0.00000 -0.01153 0.02378 -0.02231 111 2PX 0.00000 -0.20652 0.00000 0.00000 0.00000 112 2PY 0.00180 0.00000 0.01383 -0.08667 0.08633 113 2PZ -0.07221 0.00000 0.03673 0.10618 -0.10368 114 3S 0.00082 0.00000 0.08459 0.78788 -0.76856 115 3PX 0.00000 -0.51855 0.00000 0.00000 0.00000 116 3PY 0.02582 0.00000 0.06322 -0.36144 0.35032 117 3PZ -0.24991 0.00000 0.12285 0.37521 -0.35494 118 14 C 1S -0.00411 0.00000 -0.00181 -0.04258 0.04236 119 2S 0.00739 0.00000 0.01153 0.02378 -0.02231 120 2PX 0.00000 0.20652 0.00000 0.00000 0.00000 121 2PY -0.00180 0.00000 0.01383 0.08667 -0.08633 122 2PZ -0.07221 0.00000 -0.03673 0.10618 -0.10368 123 3S 0.00082 0.00000 -0.08459 0.78788 -0.76856 124 3PX 0.00000 0.51855 0.00000 0.00000 0.00000 125 3PY -0.02582 0.00000 0.06322 0.36144 -0.35032 126 3PZ -0.24991 0.00000 -0.12285 0.37521 -0.35494 127 15 H 1S 0.03278 0.00000 0.01558 -0.01039 -0.01282 128 2S 0.92394 0.00000 1.01796 0.16491 -0.22960 129 16 H 1S 0.03278 0.00000 -0.01558 -0.01039 -0.01282 130 2S 0.92394 0.00000 -1.01796 0.16491 -0.22960 131 17 H 1S 0.03278 0.00000 0.01558 0.01039 -0.01282 132 2S 0.92394 0.00000 1.01796 -0.16491 -0.22960 133 18 H 1S 0.03278 0.00000 -0.01558 0.01039 -0.01282 134 2S 0.92394 0.00000 -1.01796 -0.16491 -0.22960 135 19 H 1S 0.00401 0.00000 -0.02011 0.01864 0.01791 136 2S 0.28308 0.00000 0.07124 1.05203 1.02152 137 20 H 1S 0.00401 0.00000 0.02011 0.01864 0.01791 138 2S 0.28308 0.00000 -0.07124 1.05203 1.02152 139 21 H 1S 0.00401 0.00000 0.02011 -0.01864 0.01791 140 2S 0.28308 0.00000 -0.07124 -1.05203 1.02152 141 22 H 1S 0.00401 0.00000 -0.02011 -0.01864 0.01791 142 2S 0.28308 0.00000 0.07124 -1.05203 1.02152 56 57 58 59 60 (B3G)--V (B2U)--V (B1U)--V (B3G)--V (AU)--V Eigenvalues -- 0.29527 0.31665 0.32271 0.33687 0.34004 1 1 C 1S 0.00000 0.00000 0.00957 0.00000 0.00000 2 2S 0.00000 0.00000 0.01974 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00739 -0.01545 0.00000 -0.00535 0.00000 5 2PZ 0.00000 0.00000 0.02996 0.00000 0.00000 6 3S 0.00000 0.00000 -0.68358 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.72709 -0.06004 0.00000 -0.29023 0.00000 9 3PZ 0.00000 0.00000 0.29752 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 -0.00957 0.00000 0.00000 11 2S 0.00000 0.00000 -0.01974 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00739 -0.01545 0.00000 0.00535 0.00000 14 2PZ 0.00000 0.00000 0.02996 0.00000 0.00000 15 3S 0.00000 0.00000 0.68358 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.72709 -0.06004 0.00000 0.29023 0.00000 18 3PZ 0.00000 0.00000 0.29752 0.00000 0.00000 19 3 C 1S -0.00618 -0.02047 -0.00753 0.00743 0.00000 20 2S 0.05377 0.04191 0.03920 0.00085 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.20016 22 2PY 0.01523 -0.03682 0.02488 0.05253 0.00000 23 2PZ -0.01618 -0.03430 0.04439 0.06503 0.00000 24 3S -0.76154 -0.00553 -0.29697 -0.35156 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 -0.41600 26 3PY 0.17979 0.18022 -0.02000 -0.31606 0.00000 27 3PZ -0.32839 0.08536 -0.28085 -0.51041 0.00000 28 4 C 1S 0.00618 0.02047 -0.00753 -0.00743 0.00000 29 2S -0.05377 -0.04191 0.03920 -0.00085 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.20016 31 2PY 0.01523 -0.03682 -0.02488 0.05253 0.00000 32 2PZ 0.01618 0.03430 0.04439 -0.06503 0.00000 33 3S 0.76154 0.00553 -0.29697 0.35156 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.41600 35 3PY 0.17979 0.18022 0.02000 -0.31606 0.00000 36 3PZ 0.32839 -0.08536 -0.28085 0.51041 0.00000 37 5 C 1S 0.04871 0.00077 0.05979 0.03385 0.00000 38 2S -0.06200 0.00255 -0.07572 -0.05956 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.16795 40 2PY -0.03668 0.01389 -0.08185 -0.08247 0.00000 41 2PZ -0.00319 0.02972 0.03245 0.02480 0.00000 42 3S -0.50985 -0.10270 -0.60963 -0.02711 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.46455 44 3PY -0.58772 0.07835 -0.86127 -0.89553 0.00000 45 3PZ -0.06177 0.01968 0.21473 0.22297 0.00000 46 6 C 1S -0.04871 -0.00077 0.05979 -0.03385 0.00000 47 2S 0.06200 -0.00255 -0.07572 0.05956 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.16795 49 2PY -0.03668 0.01389 0.08185 -0.08247 0.00000 50 2PZ 0.00319 -0.02972 0.03245 -0.02480 0.00000 51 3S 0.50985 0.10270 -0.60963 0.02711 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.46455 53 3PY -0.58772 0.07835 0.86127 -0.89553 0.00000 54 3PZ 0.06177 -0.01968 0.21473 -0.22297 0.00000 55 7 C 1S -0.04871 0.00077 -0.05979 -0.03385 0.00000 56 2S 0.06200 0.00255 0.07572 0.05956 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.16795 58 2PY 0.03668 0.01389 0.08185 0.08247 0.00000 59 2PZ -0.00319 -0.02972 0.03245 0.02480 0.00000 60 3S 0.50985 -0.10270 0.60963 0.02711 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.46455 62 3PY 0.58772 0.07835 0.86127 0.89553 0.00000 63 3PZ -0.06177 -0.01968 0.21473 0.22297 0.00000 64 8 C 1S 0.04871 -0.00077 -0.05979 0.03385 0.00000 65 2S -0.06200 -0.00255 0.07572 -0.05956 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.16795 67 2PY 0.03668 0.01389 -0.08185 0.08247 0.00000 68 2PZ 0.00319 0.02972 0.03245 -0.02480 0.00000 69 3S -0.50985 0.10270 0.60963 -0.02711 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.46455 71 3PY 0.58772 0.07835 -0.86127 0.89553 0.00000 72 3PZ 0.06177 0.01968 0.21473 -0.22297 0.00000 73 9 C 1S 0.00618 -0.02047 0.00753 -0.00743 0.00000 74 2S -0.05377 0.04191 -0.03920 -0.00085 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.20016 76 2PY -0.01523 -0.03682 -0.02488 -0.05253 0.00000 77 2PZ -0.01618 0.03430 0.04439 0.06503 0.00000 78 3S 0.76154 -0.00553 0.29697 0.35156 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.41600 80 3PY -0.17979 0.18022 0.02000 0.31606 0.00000 81 3PZ -0.32839 -0.08536 -0.28085 -0.51041 0.00000 82 10 C 1S -0.00618 0.02047 0.00753 0.00743 0.00000 83 2S 0.05377 -0.04191 -0.03920 0.00085 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.20016 85 2PY -0.01523 -0.03682 0.02488 -0.05253 0.00000 86 2PZ 0.01618 -0.03430 0.04439 -0.06503 0.00000 87 3S -0.76154 0.00553 0.29697 -0.35156 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.41600 89 3PY -0.17979 0.18022 -0.02000 0.31606 0.00000 90 3PZ 0.32839 0.08536 -0.28085 0.51041 0.00000 91 11 C 1S 0.05485 0.06001 -0.00532 -0.02809 0.00000 92 2S -0.06603 -0.07738 0.00417 0.05869 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.13141 94 2PY -0.02712 -0.05782 -0.02170 0.04453 0.00000 95 2PZ 0.03171 0.06136 -0.01886 -0.05396 0.00000 96 3S -0.69459 -0.54720 0.00186 -0.12514 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.39710 98 3PY -0.13886 -0.43545 0.02439 0.49365 0.00000 99 3PZ 0.50906 0.73970 -0.05471 -0.68942 0.00000 100 12 C 1S -0.05485 -0.06001 -0.00532 0.02809 0.00000 101 2S 0.06603 0.07738 0.00417 -0.05869 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 -0.13141 103 2PY -0.02712 -0.05782 0.02170 0.04453 0.00000 104 2PZ -0.03171 -0.06136 -0.01886 0.05396 0.00000 105 3S 0.69459 0.54720 0.00186 0.12514 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 -0.39710 107 3PY -0.13886 -0.43545 -0.02439 0.49365 0.00000 108 3PZ -0.50906 -0.73970 -0.05471 0.68942 0.00000 109 13 C 1S 0.05485 -0.06001 0.00532 -0.02809 0.00000 110 2S -0.06603 0.07738 -0.00417 0.05869 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.13141 112 2PY 0.02712 -0.05782 -0.02170 -0.04453 0.00000 113 2PZ -0.03171 0.06136 -0.01886 0.05396 0.00000 114 3S -0.69459 0.54720 -0.00186 -0.12514 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.39710 116 3PY 0.13886 -0.43545 0.02439 -0.49365 0.00000 117 3PZ -0.50906 0.73970 -0.05471 0.68942 0.00000 118 14 C 1S -0.05485 0.06001 0.00532 0.02809 0.00000 119 2S 0.06603 -0.07738 -0.00417 -0.05869 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.13141 121 2PY 0.02712 -0.05782 0.02170 -0.04453 0.00000 122 2PZ 0.03171 -0.06136 -0.01886 -0.05396 0.00000 123 3S 0.69459 -0.54720 -0.00186 0.12514 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.39710 125 3PY 0.13886 -0.43545 -0.02439 -0.49365 0.00000 126 3PZ 0.50906 -0.73970 -0.05471 -0.68942 0.00000 127 15 H 1S -0.00792 -0.02446 0.01112 0.01330 0.00000 128 2S 0.72198 -0.04693 1.23420 1.00976 0.00000 129 16 H 1S 0.00792 0.02446 0.01112 -0.01330 0.00000 130 2S -0.72198 0.04693 1.23420 -1.00976 0.00000 131 17 H 1S 0.00792 -0.02446 -0.01112 -0.01330 0.00000 132 2S -0.72198 -0.04693 -1.23420 -1.00976 0.00000 133 18 H 1S -0.00792 0.02446 -0.01112 0.01330 0.00000 134 2S 0.72198 0.04693 -1.23420 1.00976 0.00000 135 19 H 1S -0.00420 0.01380 -0.02876 -0.02069 0.00000 136 2S 0.84912 1.23199 -0.10264 -0.90950 0.00000 137 20 H 1S 0.00420 -0.01380 -0.02876 0.02069 0.00000 138 2S -0.84912 -1.23199 -0.10264 0.90950 0.00000 139 21 H 1S -0.00420 -0.01380 0.02876 -0.02069 0.00000 140 2S 0.84912 -1.23199 0.10264 -0.90950 0.00000 141 22 H 1S 0.00420 0.01380 0.02876 0.02069 0.00000 142 2S -0.84912 1.23199 0.10264 0.90950 0.00000 61 62 63 64 65 (B1U)--V (AG)--V (B2U)--V (B3G)--V (B2G)--V Eigenvalues -- 0.36891 0.41258 0.41481 0.44169 0.46027 1 1 C 1S -0.03154 -0.00961 0.00000 0.00000 0.00000 2 2S 0.00809 -0.00693 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31604 4 2PY 0.00000 0.00000 -0.19187 0.17412 0.00000 5 2PZ 0.09262 -0.01714 0.00000 0.00000 0.00000 6 3S 0.77476 0.37351 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.88055 8 3PY 0.00000 0.00000 -0.86659 0.64270 0.00000 9 3PZ -0.17858 0.02391 0.00000 0.00000 0.00000 10 2 C 1S 0.03154 -0.00961 0.00000 0.00000 0.00000 11 2S -0.00809 -0.00693 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 -0.31604 13 2PY 0.00000 0.00000 -0.19187 -0.17412 0.00000 14 2PZ 0.09262 0.01714 0.00000 0.00000 0.00000 15 3S -0.77476 0.37351 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 -0.88055 17 3PY 0.00000 0.00000 -0.86659 -0.64270 0.00000 18 3PZ -0.17858 -0.02391 0.00000 0.00000 0.00000 19 3 C 1S 0.02739 -0.06703 -0.05422 -0.00583 0.00000 20 2S -0.01724 0.04855 0.05024 0.00090 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.19651 22 2PY -0.03454 0.06561 -0.09315 -0.00440 0.00000 23 2PZ 0.15699 -0.12906 0.03599 -0.00272 0.00000 24 3S -0.28278 1.08943 1.06702 0.37021 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.57902 26 3PY 0.12400 0.31696 -0.37986 0.06768 0.00000 27 3PZ 0.73625 -0.59727 0.22051 0.10550 0.00000 28 4 C 1S 0.02739 -0.06703 0.05422 0.00583 0.00000 29 2S -0.01724 0.04855 -0.05024 -0.00090 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.19651 31 2PY 0.03454 -0.06561 -0.09315 -0.00440 0.00000 32 2PZ 0.15699 -0.12906 -0.03599 0.00272 0.00000 33 3S -0.28278 1.08943 -1.06702 -0.37021 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.57902 35 3PY -0.12400 -0.31696 -0.37986 0.06768 0.00000 36 3PZ 0.73625 -0.59727 -0.22051 -0.10550 0.00000 37 5 C 1S -0.04312 0.03460 -0.00168 -0.04138 0.00000 38 2S 0.06800 -0.01552 0.03699 0.04765 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.13250 40 2PY -0.05765 0.02046 -0.06585 -0.09924 0.00000 41 2PZ 0.10696 0.08938 -0.05904 0.09388 0.00000 42 3S 0.30529 -0.70484 -0.17227 0.62536 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.40128 44 3PY 0.14526 0.06468 0.00994 -0.23625 0.00000 45 3PZ 0.52728 0.43700 0.08399 1.07280 0.00000 46 6 C 1S -0.04312 0.03460 0.00168 0.04138 0.00000 47 2S 0.06800 -0.01552 -0.03699 -0.04765 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.13250 49 2PY 0.05765 -0.02046 -0.06585 -0.09924 0.00000 50 2PZ 0.10696 0.08938 0.05904 -0.09388 0.00000 51 3S 0.30529 -0.70484 0.17227 -0.62536 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.40128 53 3PY -0.14526 -0.06468 0.00994 -0.23625 0.00000 54 3PZ 0.52728 0.43700 -0.08399 -1.07280 0.00000 55 7 C 1S 0.04312 0.03460 -0.00168 0.04138 0.00000 56 2S -0.06800 -0.01552 0.03699 -0.04765 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.13250 58 2PY 0.05765 0.02046 -0.06585 0.09924 0.00000 59 2PZ 0.10696 -0.08938 0.05904 0.09388 0.00000 60 3S -0.30529 -0.70484 -0.17227 -0.62536 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.40128 62 3PY -0.14526 0.06468 0.00994 0.23625 0.00000 63 3PZ 0.52728 -0.43700 -0.08399 1.07280 0.00000 64 8 C 1S 0.04312 0.03460 0.00168 -0.04138 0.00000 65 2S -0.06800 -0.01552 -0.03699 0.04765 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.13250 67 2PY -0.05765 -0.02046 -0.06585 0.09924 0.00000 68 2PZ 0.10696 -0.08938 -0.05904 -0.09388 0.00000 69 3S -0.30529 -0.70484 0.17227 0.62536 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.40128 71 3PY 0.14526 -0.06468 0.00994 0.23625 0.00000 72 3PZ 0.52728 -0.43700 0.08399 -1.07280 0.00000 73 9 C 1S -0.02739 -0.06703 -0.05422 0.00583 0.00000 74 2S 0.01724 0.04855 0.05024 -0.00090 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.19651 76 2PY 0.03454 0.06561 -0.09315 0.00440 0.00000 77 2PZ 0.15699 0.12906 -0.03599 -0.00272 0.00000 78 3S 0.28278 1.08943 1.06702 -0.37021 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.57902 80 3PY -0.12400 0.31696 -0.37986 -0.06768 0.00000 81 3PZ 0.73625 0.59727 -0.22051 0.10550 0.00000 82 10 C 1S -0.02739 -0.06703 0.05422 -0.00583 0.00000 83 2S 0.01724 0.04855 -0.05024 0.00090 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.19651 85 2PY -0.03454 -0.06561 -0.09315 0.00440 0.00000 86 2PZ 0.15699 0.12906 0.03599 0.00272 0.00000 87 3S 0.28278 1.08943 -1.06702 0.37021 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.57902 89 3PY 0.12400 -0.31696 -0.37986 -0.06768 0.00000 90 3PZ 0.73625 0.59727 0.22051 -0.10550 0.00000 91 11 C 1S -0.04181 0.04450 -0.03091 -0.03854 0.00000 92 2S 0.03798 -0.02770 0.01613 0.03407 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.03392 94 2PY 0.07798 -0.05356 -0.09896 -0.05065 0.00000 95 2PZ 0.12332 -0.08988 -0.03402 0.09098 0.00000 96 3S 0.67338 -0.81233 0.85187 0.90610 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.13047 98 3PY 0.23601 -0.38901 -0.89054 -1.00609 0.00000 99 3PZ 0.50295 -0.47863 -0.30127 0.30478 0.00000 100 12 C 1S -0.04181 0.04450 0.03091 0.03854 0.00000 101 2S 0.03798 -0.02770 -0.01613 -0.03407 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 -0.03392 103 2PY -0.07798 0.05356 -0.09896 -0.05065 0.00000 104 2PZ 0.12332 -0.08988 0.03402 -0.09098 0.00000 105 3S 0.67338 -0.81233 -0.85187 -0.90610 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 -0.13047 107 3PY -0.23601 0.38901 -0.89054 -1.00609 0.00000 108 3PZ 0.50295 -0.47863 0.30127 -0.30478 0.00000 109 13 C 1S 0.04181 0.04450 0.03091 -0.03854 0.00000 110 2S -0.03798 -0.02770 -0.01613 0.03407 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.03392 112 2PY 0.07798 0.05356 -0.09896 0.05065 0.00000 113 2PZ 0.12332 0.08988 -0.03402 -0.09098 0.00000 114 3S -0.67338 -0.81233 -0.85187 0.90610 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.13047 116 3PY 0.23601 0.38901 -0.89054 1.00609 0.00000 117 3PZ 0.50295 0.47863 -0.30127 -0.30478 0.00000 118 14 C 1S 0.04181 0.04450 -0.03091 0.03854 0.00000 119 2S -0.03798 -0.02770 0.01613 -0.03407 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.03392 121 2PY -0.07798 -0.05356 -0.09896 0.05065 0.00000 122 2PZ 0.12332 0.08988 0.03402 0.09098 0.00000 123 3S -0.67338 -0.81233 0.85187 -0.90610 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.13047 125 3PY -0.23601 -0.38901 -0.89054 1.00609 0.00000 126 3PZ 0.50295 0.47863 0.30127 0.30478 0.00000 127 15 H 1S 0.02494 -0.06910 0.02925 0.01988 0.00000 128 2S 0.09775 0.36343 0.14774 0.55695 0.00000 129 16 H 1S 0.02494 -0.06910 -0.02925 -0.01988 0.00000 130 2S 0.09775 0.36343 -0.14774 -0.55695 0.00000 131 17 H 1S -0.02494 -0.06910 0.02925 -0.01988 0.00000 132 2S -0.09775 0.36343 0.14774 -0.55695 0.00000 133 18 H 1S -0.02494 -0.06910 -0.02925 0.01988 0.00000 134 2S -0.09775 0.36343 -0.14774 0.55695 0.00000 135 19 H 1S 0.05162 -0.06219 0.05165 0.01129 0.00000 136 2S 0.06717 0.07503 0.02294 0.50885 0.00000 137 20 H 1S 0.05162 -0.06219 -0.05165 -0.01129 0.00000 138 2S 0.06717 0.07503 -0.02294 -0.50885 0.00000 139 21 H 1S -0.05162 -0.06219 -0.05165 0.01129 0.00000 140 2S -0.06717 0.07503 -0.02294 0.50885 0.00000 141 22 H 1S -0.05162 -0.06219 0.05165 -0.01129 0.00000 142 2S -0.06717 0.07503 0.02294 -0.50885 0.00000 66 67 68 69 70 (B1U)--V (B2U)--V (AG)--V (B3G)--V (AG)--V Eigenvalues -- 0.48185 0.49264 0.50330 0.54099 0.57974 1 1 C 1S -0.06651 0.00000 0.06145 0.00000 -0.07115 2 2S 0.09940 0.00000 -0.02999 0.00000 -0.03426 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01623 0.00000 -0.04240 0.00000 5 2PZ 0.02848 0.00000 -0.08081 0.00000 0.14029 6 3S 0.26854 0.00000 -1.08325 0.00000 3.15495 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.27024 0.00000 0.08157 0.00000 9 3PZ 1.75684 0.00000 -0.22321 0.00000 1.67273 10 2 C 1S 0.06651 0.00000 0.06145 0.00000 -0.07115 11 2S -0.09940 0.00000 -0.02999 0.00000 -0.03426 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.01623 0.00000 0.04240 0.00000 14 2PZ 0.02848 0.00000 0.08081 0.00000 -0.14029 15 3S -0.26854 0.00000 -1.08325 0.00000 3.15495 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.27024 0.00000 -0.08157 0.00000 18 3PZ 1.75684 0.00000 0.22321 0.00000 -1.67273 19 3 C 1S -0.06771 -0.06762 -0.05836 0.04895 0.03672 20 2S 0.04268 0.04254 0.05305 -0.03966 0.00805 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.02653 0.14983 0.05497 -0.00460 0.09167 23 2PZ -0.07105 0.01567 0.13759 0.11590 0.07308 24 3S 1.49483 1.58976 1.26273 -0.73504 -1.30965 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -1.01235 0.91094 0.47440 0.36107 2.01521 27 3PZ -0.91253 0.48032 1.08706 0.91074 0.55714 28 4 C 1S -0.06771 0.06762 -0.05836 -0.04895 0.03672 29 2S 0.04268 -0.04254 0.05305 0.03966 0.00805 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.02653 0.14983 -0.05497 -0.00460 -0.09167 32 2PZ -0.07105 -0.01567 0.13759 -0.11590 0.07308 33 3S 1.49483 -1.58976 1.26273 0.73504 -1.30965 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 1.01235 0.91094 -0.47440 0.36107 -2.01521 36 3PZ -0.91253 -0.48032 1.08706 -0.91074 0.55714 37 5 C 1S -0.02644 0.05115 0.03976 -0.04028 0.01490 38 2S -0.03519 0.00294 -0.00523 0.06855 0.01505 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00881 0.04902 0.07604 -0.02248 0.02830 41 2PZ 0.09597 0.04607 -0.06552 0.13849 0.07368 42 3S 1.39603 -1.47510 -1.05315 0.14086 -1.16473 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.38098 0.81430 0.94962 0.31425 0.49153 45 3PZ 0.95092 0.63503 0.36943 0.30184 0.40462 46 6 C 1S -0.02644 -0.05115 0.03976 0.04028 0.01490 47 2S -0.03519 -0.00294 -0.00523 -0.06855 0.01505 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00881 0.04902 -0.07604 -0.02248 -0.02830 50 2PZ 0.09597 -0.04607 -0.06552 -0.13849 0.07368 51 3S 1.39603 1.47510 -1.05315 -0.14086 -1.16473 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.38098 0.81430 -0.94962 0.31425 -0.49153 54 3PZ 0.95092 -0.63503 0.36943 -0.30184 0.40462 55 7 C 1S 0.02644 0.05115 0.03976 0.04028 0.01490 56 2S 0.03519 0.00294 -0.00523 -0.06855 0.01505 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00881 0.04902 0.07604 0.02248 0.02830 59 2PZ 0.09597 -0.04607 0.06552 0.13849 -0.07368 60 3S -1.39603 -1.47510 -1.05315 -0.14086 -1.16473 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.38098 0.81430 0.94962 -0.31425 0.49153 63 3PZ 0.95092 -0.63503 -0.36943 0.30184 -0.40462 64 8 C 1S 0.02644 -0.05115 0.03976 -0.04028 0.01490 65 2S 0.03519 -0.00294 -0.00523 0.06855 0.01505 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00881 0.04902 -0.07604 0.02248 -0.02830 68 2PZ 0.09597 0.04607 0.06552 -0.13849 -0.07368 69 3S -1.39603 1.47510 -1.05315 0.14086 -1.16473 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.38098 0.81430 -0.94962 -0.31425 -0.49153 72 3PZ 0.95092 0.63503 -0.36943 -0.30184 -0.40462 73 9 C 1S 0.06771 -0.06762 -0.05836 -0.04895 0.03672 74 2S -0.04268 0.04254 0.05305 0.03966 0.00805 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.02653 0.14983 0.05497 0.00460 0.09167 77 2PZ -0.07105 -0.01567 -0.13759 0.11590 -0.07308 78 3S -1.49483 1.58976 1.26273 0.73504 -1.30965 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 1.01235 0.91094 0.47440 -0.36107 2.01521 81 3PZ -0.91253 -0.48032 -1.08706 0.91074 -0.55714 82 10 C 1S 0.06771 0.06762 -0.05836 0.04895 0.03672 83 2S -0.04268 -0.04254 0.05305 -0.03966 0.00805 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.02653 0.14983 -0.05497 0.00460 -0.09167 86 2PZ -0.07105 0.01567 -0.13759 -0.11590 -0.07308 87 3S -1.49483 -1.58976 1.26273 -0.73504 -1.30965 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -1.01235 0.91094 -0.47440 -0.36107 -2.01521 90 3PZ -0.91253 0.48032 -1.08706 -0.91074 -0.55714 91 11 C 1S 0.02947 0.03169 -0.01521 -0.00254 -0.01779 92 2S 0.01285 -0.06615 0.00060 0.00647 -0.03221 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.08203 0.02460 0.02104 0.14120 -0.14480 95 2PZ -0.01168 -0.10395 0.05477 0.13181 -0.07140 96 3S -1.03759 0.02823 0.39529 -0.22612 0.81659 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.36642 -0.01110 -0.00461 1.09645 0.16721 99 3PZ -0.72709 -0.16656 0.42367 1.06620 0.79243 100 12 C 1S 0.02947 -0.03169 -0.01521 0.00254 -0.01779 101 2S 0.01285 0.06615 0.00060 -0.00647 -0.03221 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.08203 0.02460 -0.02104 0.14120 0.14480 104 2PZ -0.01168 0.10395 0.05477 -0.13181 -0.07140 105 3S -1.03759 -0.02823 0.39529 0.22612 0.81659 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.36642 -0.01110 0.00461 1.09645 -0.16721 108 3PZ -0.72709 0.16656 0.42367 -1.06620 0.79243 109 13 C 1S -0.02947 -0.03169 -0.01521 -0.00254 -0.01779 110 2S -0.01285 0.06615 0.00060 0.00647 -0.03221 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.08203 0.02460 -0.02104 -0.14120 0.14480 113 2PZ -0.01168 -0.10395 -0.05477 -0.13181 0.07140 114 3S 1.03759 -0.02823 0.39529 -0.22612 0.81659 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.36642 -0.01110 0.00461 -1.09645 -0.16721 117 3PZ -0.72709 -0.16656 -0.42367 -1.06620 -0.79243 118 14 C 1S -0.02947 0.03169 -0.01521 0.00254 -0.01779 119 2S -0.01285 -0.06615 0.00060 -0.00647 -0.03221 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.08203 0.02460 0.02104 -0.14120 -0.14480 122 2PZ -0.01168 0.10395 -0.05477 0.13181 0.07140 123 3S 1.03759 0.02823 0.39529 0.22612 0.81659 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.36642 -0.01110 -0.00461 -1.09645 0.16721 126 3PZ -0.72709 0.16656 -0.42367 1.06620 -0.79243 127 15 H 1S 0.03858 -0.08693 0.02612 -0.00978 -0.11667 128 2S 0.33808 0.01923 -0.37821 -0.13503 0.00469 129 16 H 1S 0.03858 0.08693 0.02612 0.00978 -0.11667 130 2S 0.33808 -0.01923 -0.37821 0.13503 0.00469 131 17 H 1S -0.03858 -0.08693 0.02612 0.00978 -0.11667 132 2S -0.33808 0.01923 -0.37821 0.13503 0.00469 133 18 H 1S -0.03858 0.08693 0.02612 -0.00978 -0.11667 134 2S -0.33808 -0.01923 -0.37821 -0.13503 0.00469 135 19 H 1S 0.00216 0.02392 0.01858 -0.06173 -0.04284 136 2S -0.08501 -0.15357 0.23914 0.20281 0.24291 137 20 H 1S 0.00216 -0.02392 0.01858 0.06173 -0.04284 138 2S -0.08501 0.15357 0.23914 -0.20281 0.24291 139 21 H 1S -0.00216 -0.02392 0.01858 -0.06173 -0.04284 140 2S 0.08501 0.15357 0.23914 0.20281 0.24291 141 22 H 1S -0.00216 0.02392 0.01858 0.06173 -0.04284 142 2S 0.08501 -0.15357 0.23914 -0.20281 0.24291 71 72 73 74 75 (B1U)--V (B2U)--V (B3G)--V (B2U)--V (B1U)--V Eigenvalues -- 0.60562 0.60835 0.67151 0.67726 0.75890 1 1 C 1S -0.07429 0.00000 0.00000 0.00000 -0.12881 2 2S 0.00738 0.00000 0.00000 0.00000 0.05276 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00316 0.05451 -0.17241 0.00000 5 2PZ -0.23247 0.00000 0.00000 0.00000 0.00147 6 3S 2.27246 0.00000 0.00000 0.00000 3.82203 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.07097 0.57130 -1.46328 0.00000 9 3PZ -1.59972 0.00000 0.00000 0.00000 -1.26450 10 2 C 1S 0.07429 0.00000 0.00000 0.00000 0.12881 11 2S -0.00738 0.00000 0.00000 0.00000 -0.05276 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00316 -0.05451 -0.17241 0.00000 14 2PZ -0.23247 0.00000 0.00000 0.00000 0.00147 15 3S -2.27246 0.00000 0.00000 0.00000 -3.82203 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.07097 -0.57130 -1.46328 0.00000 18 3PZ -1.59972 0.00000 0.00000 0.00000 -1.26450 19 3 C 1S 0.04107 0.04066 -0.07493 -0.02039 -0.07136 20 2S 0.02464 -0.02941 0.00620 0.03801 0.14743 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.07530 0.14345 0.12311 -0.12874 -0.05297 23 2PZ -0.03844 0.03841 -0.08733 0.22940 0.10801 24 3S -1.33086 -0.37696 2.20937 0.55143 1.11316 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.88078 1.26201 0.68320 -0.61179 0.14360 27 3PZ -0.46433 1.48964 0.18087 1.32968 1.50975 28 4 C 1S 0.04107 -0.04066 0.07493 0.02039 -0.07136 29 2S 0.02464 0.02941 -0.00620 -0.03801 0.14743 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.07530 0.14345 0.12311 -0.12874 0.05297 32 2PZ -0.03844 -0.03841 0.08733 -0.22940 0.10801 33 3S -1.33086 0.37696 -2.20937 -0.55143 1.11316 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.88078 1.26201 0.68320 -0.61179 -0.14360 36 3PZ -0.46433 -1.48964 -0.18087 -1.32968 1.50975 37 5 C 1S -0.04359 0.01515 0.01783 -0.00368 0.08030 38 2S 0.04417 0.05603 -0.04952 0.01781 -0.02708 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.15863 -0.02970 0.12033 -0.03444 0.03757 41 2PZ -0.08669 -0.14990 0.15321 -0.02681 -0.12630 42 3S 0.88054 -1.19401 -0.13335 0.03577 -1.97692 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -1.23811 0.80855 1.04999 0.31186 1.16649 45 3PZ -0.52767 0.38639 1.44313 -0.19501 -0.89485 46 6 C 1S -0.04359 -0.01515 -0.01783 0.00368 0.08030 47 2S 0.04417 -0.05603 0.04952 -0.01781 -0.02708 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.15863 -0.02970 0.12033 -0.03444 -0.03757 50 2PZ -0.08669 0.14990 -0.15321 0.02681 -0.12630 51 3S 0.88054 1.19401 0.13335 -0.03577 -1.97692 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.23811 0.80855 1.04999 0.31186 -1.16649 54 3PZ -0.52767 -0.38639 -1.44313 0.19501 -0.89485 55 7 C 1S 0.04359 0.01515 -0.01783 -0.00368 -0.08030 56 2S -0.04417 0.05603 0.04952 0.01781 0.02708 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.15863 -0.02970 -0.12033 -0.03444 -0.03757 59 2PZ -0.08669 0.14990 0.15321 0.02681 -0.12630 60 3S -0.88054 -1.19401 0.13335 0.03577 1.97692 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 1.23811 0.80855 -1.04999 0.31186 -1.16649 63 3PZ -0.52767 -0.38639 1.44313 0.19501 -0.89485 64 8 C 1S 0.04359 -0.01515 0.01783 0.00368 -0.08030 65 2S -0.04417 -0.05603 -0.04952 -0.01781 0.02708 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.15863 -0.02970 -0.12033 -0.03444 0.03757 68 2PZ -0.08669 -0.14990 -0.15321 -0.02681 -0.12630 69 3S -0.88054 1.19401 -0.13335 -0.03577 1.97692 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -1.23811 0.80855 -1.04999 0.31186 1.16649 72 3PZ -0.52767 0.38639 -1.44313 -0.19501 -0.89485 73 9 C 1S -0.04107 0.04066 0.07493 -0.02039 0.07136 74 2S -0.02464 -0.02941 -0.00620 0.03801 -0.14743 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.07530 0.14345 -0.12311 -0.12874 0.05297 77 2PZ -0.03844 -0.03841 -0.08733 -0.22940 0.10801 78 3S 1.33086 -0.37696 -2.20937 0.55143 -1.11316 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.88078 1.26201 -0.68320 -0.61179 -0.14360 81 3PZ -0.46433 -1.48964 0.18087 -1.32968 1.50975 82 10 C 1S -0.04107 -0.04066 -0.07493 0.02039 0.07136 83 2S -0.02464 0.02941 0.00620 -0.03801 -0.14743 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.07530 0.14345 -0.12311 -0.12874 -0.05297 86 2PZ -0.03844 0.03841 0.08733 0.22940 0.10801 87 3S 1.33086 0.37696 2.20937 -0.55143 -1.11316 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.88078 1.26201 -0.68320 -0.61179 0.14360 90 3PZ -0.46433 1.48964 -0.18087 1.32968 1.50975 91 11 C 1S 0.00916 -0.07725 0.06831 0.02363 0.00603 92 2S 0.01486 0.00770 -0.08174 -0.00454 0.01437 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.06277 0.03393 0.08232 0.12735 -0.08819 95 2PZ -0.02970 0.16010 -0.10864 0.05474 -0.08671 96 3S -0.08335 2.33593 -0.89807 -0.94715 0.59618 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.16347 -0.94197 0.34446 1.72127 0.28031 99 3PZ -0.34072 1.58793 -0.52625 0.57925 0.37181 100 12 C 1S 0.00916 0.07725 -0.06831 -0.02363 0.00603 101 2S 0.01486 -0.00770 0.08174 0.00454 0.01437 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.06277 0.03393 0.08232 0.12735 0.08819 104 2PZ -0.02970 -0.16010 0.10864 -0.05474 -0.08671 105 3S -0.08335 -2.33593 0.89807 0.94715 0.59618 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.16347 -0.94197 0.34446 1.72127 -0.28031 108 3PZ -0.34072 -1.58793 0.52625 -0.57925 0.37181 109 13 C 1S -0.00916 0.07725 0.06831 -0.02363 -0.00603 110 2S -0.01486 -0.00770 -0.08174 0.00454 -0.01437 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.06277 0.03393 -0.08232 0.12735 -0.08819 113 2PZ -0.02970 0.16010 0.10864 0.05474 -0.08671 114 3S 0.08335 -2.33593 -0.89807 0.94715 -0.59618 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.16347 -0.94197 -0.34446 1.72127 0.28031 117 3PZ -0.34072 1.58793 0.52625 0.57925 0.37181 118 14 C 1S -0.00916 -0.07725 -0.06831 0.02363 -0.00603 119 2S -0.01486 0.00770 0.08174 -0.00454 -0.01437 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.06277 0.03393 -0.08232 0.12735 0.08819 122 2PZ -0.02970 -0.16010 -0.10864 -0.05474 -0.08671 123 3S 0.08335 2.33593 0.89807 -0.94715 -0.59618 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.16347 -0.94197 -0.34446 1.72127 -0.28031 126 3PZ -0.34072 -1.58793 -0.52625 -0.57925 0.37181 127 15 H 1S -0.05732 0.06417 0.04670 0.03852 0.12796 128 2S 0.43831 -0.27170 -0.07581 -0.25261 -0.57637 129 16 H 1S -0.05732 -0.06417 -0.04670 -0.03852 0.12796 130 2S 0.43831 0.27170 0.07581 0.25261 -0.57637 131 17 H 1S 0.05732 0.06417 -0.04670 0.03852 -0.12796 132 2S -0.43831 -0.27170 0.07581 -0.25261 0.57637 133 18 H 1S 0.05732 -0.06417 0.04670 -0.03852 -0.12796 134 2S -0.43831 0.27170 -0.07581 0.25261 0.57637 135 19 H 1S 0.11584 -0.05672 0.06866 0.00403 0.14639 136 2S -0.38504 0.79097 -0.25777 -0.18755 -0.05229 137 20 H 1S 0.11584 0.05672 -0.06866 -0.00403 0.14639 138 2S -0.38504 -0.79097 0.25777 0.18755 -0.05229 139 21 H 1S -0.11584 0.05672 0.06866 -0.00403 -0.14639 140 2S 0.38504 -0.79097 -0.25777 0.18755 0.05229 141 22 H 1S -0.11584 -0.05672 -0.06866 0.00403 -0.14639 142 2S 0.38504 0.79097 0.25777 -0.18755 0.05229 76 77 78 79 80 (B3G)--V (AG)--V (B1U)--V (B3U)--V (B1G)--V Eigenvalues -- 0.78336 0.78513 0.79217 0.82543 0.86289 1 1 C 1S 0.00000 -0.04558 0.03454 0.00000 0.00000 2 2S 0.00000 0.25401 -0.02162 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38681 0.00000 4 2PY 0.09392 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.04742 0.16879 0.00000 0.00000 6 3S 0.00000 0.79464 -1.68047 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.24478 0.00000 8 3PY -0.15941 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.58851 4.73359 0.00000 0.00000 10 2 C 1S 0.00000 -0.04558 -0.03454 0.00000 0.00000 11 2S 0.00000 0.25401 0.02162 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.38681 0.00000 13 2PY -0.09392 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.04742 0.16879 0.00000 0.00000 15 3S 0.00000 0.79464 1.68047 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 -0.24478 0.00000 17 3PY 0.15941 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 -0.58851 4.73359 0.00000 0.00000 19 3 C 1S 0.00290 0.03774 0.01305 0.00000 0.00000 20 2S -0.04210 0.12314 -0.02942 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.28751 0.27111 22 2PY -0.22174 0.20324 0.01363 0.00000 0.00000 23 2PZ -0.14385 -0.00853 0.11080 0.00000 0.00000 24 3S -0.80512 -0.37173 0.52642 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 -0.16028 -0.19405 26 3PY -1.98948 0.26870 -2.36484 0.00000 0.00000 27 3PZ -1.94136 -0.11489 -0.74435 0.00000 0.00000 28 4 C 1S -0.00290 0.03774 0.01305 0.00000 0.00000 29 2S 0.04210 0.12314 -0.02942 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.28751 -0.27111 31 2PY -0.22174 -0.20324 -0.01363 0.00000 0.00000 32 2PZ 0.14385 -0.00853 0.11080 0.00000 0.00000 33 3S 0.80512 -0.37173 0.52642 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 -0.16028 0.19405 35 3PY -1.98948 -0.26870 2.36484 0.00000 0.00000 36 3PZ 1.94136 -0.11489 -0.74435 0.00000 0.00000 37 5 C 1S -0.09336 -0.01068 0.02762 0.00000 0.00000 38 2S -0.04823 0.21679 -0.01484 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.30754 0.45992 40 2PY -0.00327 -0.27912 -0.05815 0.00000 0.00000 41 2PZ 0.14986 -0.18793 -0.23426 0.00000 0.00000 42 3S 2.75753 -0.37665 0.41899 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.21178 -0.34406 44 3PY -2.08802 0.26891 -0.89530 0.00000 0.00000 45 3PZ -0.16797 0.35124 -1.52088 0.00000 0.00000 46 6 C 1S 0.09336 -0.01068 0.02762 0.00000 0.00000 47 2S 0.04823 0.21679 -0.01484 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.30754 -0.45992 49 2PY -0.00327 0.27912 0.05815 0.00000 0.00000 50 2PZ -0.14986 -0.18793 -0.23426 0.00000 0.00000 51 3S -2.75753 -0.37665 0.41899 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.21178 0.34406 53 3PY -2.08802 -0.26891 0.89530 0.00000 0.00000 54 3PZ 0.16797 0.35124 -1.52088 0.00000 0.00000 55 7 C 1S 0.09336 -0.01068 -0.02762 0.00000 0.00000 56 2S 0.04823 0.21679 0.01484 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.30754 0.45992 58 2PY 0.00327 -0.27912 0.05815 0.00000 0.00000 59 2PZ 0.14986 0.18793 -0.23426 0.00000 0.00000 60 3S -2.75753 -0.37665 -0.41899 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 -0.21178 -0.34406 62 3PY 2.08802 0.26891 0.89530 0.00000 0.00000 63 3PZ -0.16797 -0.35124 -1.52088 0.00000 0.00000 64 8 C 1S -0.09336 -0.01068 -0.02762 0.00000 0.00000 65 2S -0.04823 0.21679 0.01484 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.30754 -0.45992 67 2PY 0.00327 0.27912 -0.05815 0.00000 0.00000 68 2PZ -0.14986 0.18793 -0.23426 0.00000 0.00000 69 3S 2.75753 -0.37665 -0.41899 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 -0.21178 0.34406 71 3PY 2.08802 -0.26891 -0.89530 0.00000 0.00000 72 3PZ 0.16797 -0.35124 -1.52088 0.00000 0.00000 73 9 C 1S -0.00290 0.03774 -0.01305 0.00000 0.00000 74 2S 0.04210 0.12314 0.02942 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.28751 0.27111 76 2PY 0.22174 0.20324 -0.01363 0.00000 0.00000 77 2PZ -0.14385 0.00853 0.11080 0.00000 0.00000 78 3S 0.80512 -0.37173 -0.52642 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.16028 -0.19405 80 3PY 1.98948 0.26870 2.36484 0.00000 0.00000 81 3PZ -1.94136 0.11489 -0.74435 0.00000 0.00000 82 10 C 1S 0.00290 0.03774 -0.01305 0.00000 0.00000 83 2S -0.04210 0.12314 0.02942 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.28751 -0.27111 85 2PY 0.22174 -0.20324 0.01363 0.00000 0.00000 86 2PZ 0.14385 0.00853 0.11080 0.00000 0.00000 87 3S -0.80512 -0.37173 -0.52642 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.16028 0.19405 89 3PY 1.98948 -0.26870 -2.36484 0.00000 0.00000 90 3PZ 1.94136 0.11489 -0.74435 0.00000 0.00000 91 11 C 1S 0.07081 -0.00525 -0.02114 0.00000 0.00000 92 2S 0.03542 0.06623 -0.00114 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.19890 0.12468 94 2PY -0.00537 0.16084 0.23194 0.00000 0.00000 95 2PZ -0.02910 0.05006 0.20826 0.00000 0.00000 96 3S -2.70412 -0.15634 -0.56761 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.12197 -0.10401 98 3PY 1.13095 -0.25259 -0.23567 0.00000 0.00000 99 3PZ -1.56264 0.05812 -0.52052 0.00000 0.00000 100 12 C 1S -0.07081 -0.00525 -0.02114 0.00000 0.00000 101 2S -0.03542 0.06623 -0.00114 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.19890 -0.12468 103 2PY -0.00537 -0.16084 -0.23194 0.00000 0.00000 104 2PZ 0.02910 0.05006 0.20826 0.00000 0.00000 105 3S 2.70412 -0.15634 -0.56761 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 -0.12197 0.10401 107 3PY 1.13095 0.25259 0.23567 0.00000 0.00000 108 3PZ 1.56264 0.05812 -0.52052 0.00000 0.00000 109 13 C 1S 0.07081 -0.00525 0.02114 0.00000 0.00000 110 2S 0.03542 0.06623 0.00114 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.19890 -0.12468 112 2PY 0.00537 -0.16084 0.23194 0.00000 0.00000 113 2PZ 0.02910 -0.05006 0.20826 0.00000 0.00000 114 3S -2.70412 -0.15634 0.56761 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 -0.12197 0.10401 116 3PY -1.13095 0.25259 -0.23567 0.00000 0.00000 117 3PZ 1.56264 -0.05812 -0.52052 0.00000 0.00000 118 14 C 1S -0.07081 -0.00525 0.02114 0.00000 0.00000 119 2S -0.03542 0.06623 0.00114 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.19890 0.12468 121 2PY 0.00537 0.16084 -0.23194 0.00000 0.00000 122 2PZ -0.02910 -0.05006 0.20826 0.00000 0.00000 123 3S 2.70412 -0.15634 0.56761 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 -0.12197 -0.10401 125 3PY -1.13095 -0.25259 0.23567 0.00000 0.00000 126 3PZ -1.56264 -0.05812 -0.52052 0.00000 0.00000 127 15 H 1S -0.16898 -0.09941 0.08043 0.00000 0.00000 128 2S 0.61729 0.12464 -0.07993 0.00000 0.00000 129 16 H 1S 0.16898 -0.09941 0.08043 0.00000 0.00000 130 2S -0.61729 0.12464 -0.07993 0.00000 0.00000 131 17 H 1S 0.16898 -0.09941 -0.08043 0.00000 0.00000 132 2S -0.61729 0.12464 0.07993 0.00000 0.00000 133 18 H 1S -0.16898 -0.09941 -0.08043 0.00000 0.00000 134 2S 0.61729 0.12464 0.07993 0.00000 0.00000 135 19 H 1S 0.10544 0.12833 -0.05244 0.00000 0.00000 136 2S -0.74011 0.03077 -0.06435 0.00000 0.00000 137 20 H 1S -0.10544 0.12833 -0.05244 0.00000 0.00000 138 2S 0.74011 0.03077 -0.06435 0.00000 0.00000 139 21 H 1S 0.10544 0.12833 0.05244 0.00000 0.00000 140 2S -0.74011 0.03077 0.06435 0.00000 0.00000 141 22 H 1S -0.10544 0.12833 0.05244 0.00000 0.00000 142 2S 0.74011 0.03077 0.06435 0.00000 0.00000 81 82 83 84 85 (AG)--V (B2G)--V (B1U)--V (B3G)--V (B2U)--V Eigenvalues -- 0.86465 0.86765 0.88177 0.88852 0.89956 1 1 C 1S -0.03553 0.00000 -0.07263 0.00000 0.00000 2 2S -0.25826 0.00000 0.13548 0.00000 0.00000 3 2PX 0.00000 -0.14225 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.19098 0.29478 5 2PZ 0.25887 0.00000 0.01287 0.00000 0.00000 6 3S 0.89911 0.00000 0.19321 0.00000 0.00000 7 3PX 0.00000 0.07711 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 3.72834 0.06963 9 3PZ 0.05719 0.00000 1.80447 0.00000 0.00000 10 2 C 1S -0.03553 0.00000 0.07263 0.00000 0.00000 11 2S -0.25826 0.00000 -0.13548 0.00000 0.00000 12 2PX 0.00000 0.14225 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 -0.19098 0.29478 14 2PZ -0.25887 0.00000 0.01287 0.00000 0.00000 15 3S 0.89911 0.00000 -0.19321 0.00000 0.00000 16 3PX 0.00000 -0.07711 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -3.72834 0.06963 18 3PZ -0.05719 0.00000 1.80447 0.00000 0.00000 19 3 C 1S 0.03580 0.00000 -0.01950 -0.03368 0.02871 20 2S -0.27142 0.00000 -0.12210 0.10065 0.05466 21 2PX 0.00000 0.25498 0.00000 0.00000 0.00000 22 2PY 0.05712 0.00000 -0.35438 -0.04243 -0.07705 23 2PZ 0.04540 0.00000 0.18886 -0.00355 0.30907 24 3S 0.10865 0.00000 0.20190 2.02643 -0.43304 25 3PX 0.00000 -0.12551 0.00000 0.00000 0.00000 26 3PY 0.45675 0.00000 -1.01408 -1.71942 0.44705 27 3PZ -0.10992 0.00000 -0.26973 1.52220 -0.24334 28 4 C 1S 0.03580 0.00000 -0.01950 0.03368 -0.02871 29 2S -0.27142 0.00000 -0.12210 -0.10065 -0.05466 30 2PX 0.00000 0.25498 0.00000 0.00000 0.00000 31 2PY -0.05712 0.00000 0.35438 -0.04243 -0.07705 32 2PZ 0.04540 0.00000 0.18886 0.00355 -0.30907 33 3S 0.10865 0.00000 0.20190 -2.02643 0.43304 34 3PX 0.00000 -0.12551 0.00000 0.00000 0.00000 35 3PY -0.45675 0.00000 1.01408 -1.71942 0.44705 36 3PZ -0.10992 0.00000 -0.26973 -1.52220 0.24334 37 5 C 1S -0.00449 0.00000 -0.02613 0.03794 -0.01139 38 2S -0.09569 0.00000 -0.09065 0.05530 0.10975 39 2PX 0.00000 0.14930 0.00000 0.00000 0.00000 40 2PY 0.02049 0.00000 0.09995 -0.13639 -0.11279 41 2PZ -0.12985 0.00000 0.21367 -0.23332 0.06231 42 3S -0.23391 0.00000 0.33858 -0.89615 -0.06725 43 3PX 0.00000 -0.17754 0.00000 0.00000 0.00000 44 3PY 0.08092 0.00000 -0.65319 0.29779 0.18377 45 3PZ 0.27753 0.00000 -1.11684 -1.14968 -0.05898 46 6 C 1S -0.00449 0.00000 -0.02613 -0.03794 0.01139 47 2S -0.09569 0.00000 -0.09065 -0.05530 -0.10975 48 2PX 0.00000 0.14930 0.00000 0.00000 0.00000 49 2PY -0.02049 0.00000 -0.09995 -0.13639 -0.11279 50 2PZ -0.12985 0.00000 0.21367 0.23332 -0.06231 51 3S -0.23391 0.00000 0.33858 0.89615 0.06725 52 3PX 0.00000 -0.17754 0.00000 0.00000 0.00000 53 3PY -0.08092 0.00000 0.65319 0.29779 0.18377 54 3PZ 0.27753 0.00000 -1.11684 1.14968 0.05898 55 7 C 1S -0.00449 0.00000 0.02613 -0.03794 -0.01139 56 2S -0.09569 0.00000 0.09065 -0.05530 0.10975 57 2PX 0.00000 -0.14930 0.00000 0.00000 0.00000 58 2PY 0.02049 0.00000 -0.09995 0.13639 -0.11279 59 2PZ 0.12985 0.00000 0.21367 -0.23332 -0.06231 60 3S -0.23391 0.00000 -0.33858 0.89615 -0.06725 61 3PX 0.00000 0.17754 0.00000 0.00000 0.00000 62 3PY 0.08092 0.00000 0.65319 -0.29779 0.18377 63 3PZ -0.27753 0.00000 -1.11684 -1.14968 0.05898 64 8 C 1S -0.00449 0.00000 0.02613 0.03794 0.01139 65 2S -0.09569 0.00000 0.09065 0.05530 -0.10975 66 2PX 0.00000 -0.14930 0.00000 0.00000 0.00000 67 2PY -0.02049 0.00000 0.09995 0.13639 -0.11279 68 2PZ 0.12985 0.00000 0.21367 0.23332 0.06231 69 3S -0.23391 0.00000 -0.33858 -0.89615 0.06725 70 3PX 0.00000 0.17754 0.00000 0.00000 0.00000 71 3PY -0.08092 0.00000 -0.65319 -0.29779 0.18377 72 3PZ -0.27753 0.00000 -1.11684 1.14968 -0.05898 73 9 C 1S 0.03580 0.00000 0.01950 0.03368 0.02871 74 2S -0.27142 0.00000 0.12210 -0.10065 0.05466 75 2PX 0.00000 -0.25498 0.00000 0.00000 0.00000 76 2PY 0.05712 0.00000 0.35438 0.04243 -0.07705 77 2PZ -0.04540 0.00000 0.18886 -0.00355 -0.30907 78 3S 0.10865 0.00000 -0.20190 -2.02643 -0.43304 79 3PX 0.00000 0.12551 0.00000 0.00000 0.00000 80 3PY 0.45675 0.00000 1.01408 1.71942 0.44705 81 3PZ 0.10992 0.00000 -0.26973 1.52220 0.24334 82 10 C 1S 0.03580 0.00000 0.01950 -0.03368 -0.02871 83 2S -0.27142 0.00000 0.12210 0.10065 -0.05466 84 2PX 0.00000 -0.25498 0.00000 0.00000 0.00000 85 2PY -0.05712 0.00000 -0.35438 0.04243 -0.07705 86 2PZ -0.04540 0.00000 0.18886 0.00355 0.30907 87 3S 0.10865 0.00000 -0.20190 2.02643 0.43304 88 3PX 0.00000 0.12551 0.00000 0.00000 0.00000 89 3PY -0.45675 0.00000 -1.01408 1.71942 0.44705 90 3PZ 0.10992 0.00000 -0.26973 -1.52220 -0.24334 91 11 C 1S -0.03113 0.00000 -0.01129 0.05052 -0.05711 92 2S -0.21585 0.00000 -0.21133 0.04493 0.03640 93 2PX 0.00000 0.45137 0.00000 0.00000 0.00000 94 2PY 0.24698 0.00000 -0.01248 0.17222 -0.17623 95 2PZ 0.18433 0.00000 -0.00911 0.13537 -0.03821 96 3S 0.21159 0.00000 0.14470 -1.35453 0.78058 97 3PX 0.00000 -0.35063 0.00000 0.00000 0.00000 98 3PY -0.27970 0.00000 0.15716 1.53543 -0.46296 99 3PZ -0.16603 0.00000 -0.24425 -0.15606 0.33427 100 12 C 1S -0.03113 0.00000 -0.01129 -0.05052 0.05711 101 2S -0.21585 0.00000 -0.21133 -0.04493 -0.03640 102 2PX 0.00000 0.45137 0.00000 0.00000 0.00000 103 2PY -0.24698 0.00000 0.01248 0.17222 -0.17623 104 2PZ 0.18433 0.00000 -0.00911 -0.13537 0.03821 105 3S 0.21159 0.00000 0.14470 1.35453 -0.78058 106 3PX 0.00000 -0.35063 0.00000 0.00000 0.00000 107 3PY 0.27970 0.00000 -0.15716 1.53543 -0.46296 108 3PZ -0.16603 0.00000 -0.24425 0.15606 -0.33427 109 13 C 1S -0.03113 0.00000 0.01129 0.05052 0.05711 110 2S -0.21585 0.00000 0.21133 0.04493 -0.03640 111 2PX 0.00000 -0.45137 0.00000 0.00000 0.00000 112 2PY -0.24698 0.00000 -0.01248 -0.17222 -0.17623 113 2PZ -0.18433 0.00000 -0.00911 -0.13537 -0.03821 114 3S 0.21159 0.00000 -0.14470 -1.35453 -0.78058 115 3PX 0.00000 0.35063 0.00000 0.00000 0.00000 116 3PY 0.27970 0.00000 0.15716 -1.53543 -0.46296 117 3PZ 0.16603 0.00000 -0.24425 0.15606 0.33427 118 14 C 1S -0.03113 0.00000 0.01129 -0.05052 -0.05711 119 2S -0.21585 0.00000 0.21133 -0.04493 0.03640 120 2PX 0.00000 -0.45137 0.00000 0.00000 0.00000 121 2PY 0.24698 0.00000 0.01248 -0.17222 -0.17623 122 2PZ -0.18433 0.00000 -0.00911 0.13537 0.03821 123 3S 0.21159 0.00000 -0.14470 1.35453 0.78058 124 3PX 0.00000 0.35063 0.00000 0.00000 0.00000 125 3PY -0.27970 0.00000 -0.15716 -1.53543 -0.46296 126 3PZ 0.16603 0.00000 -0.24425 -0.15606 -0.33427 127 15 H 1S -0.03163 0.00000 -0.11272 0.14687 -0.24342 128 2S 0.00622 0.00000 -0.06859 -0.31299 0.04477 129 16 H 1S -0.03163 0.00000 -0.11272 -0.14687 0.24342 130 2S 0.00622 0.00000 -0.06859 0.31299 -0.04477 131 17 H 1S -0.03163 0.00000 0.11272 -0.14687 -0.24342 132 2S 0.00622 0.00000 0.06859 0.31299 0.04477 133 18 H 1S -0.03163 0.00000 0.11272 0.14687 0.24342 134 2S 0.00622 0.00000 0.06859 -0.31299 -0.04477 135 19 H 1S -0.31730 0.00000 -0.22478 0.19505 -0.19772 136 2S 0.11634 0.00000 -0.10067 -0.44059 0.27819 137 20 H 1S -0.31730 0.00000 -0.22478 -0.19505 0.19772 138 2S 0.11634 0.00000 -0.10067 0.44059 -0.27819 139 21 H 1S -0.31730 0.00000 0.22478 0.19505 0.19772 140 2S 0.11634 0.00000 0.10067 -0.44059 -0.27819 141 22 H 1S -0.31730 0.00000 0.22478 -0.19505 -0.19772 142 2S 0.11634 0.00000 0.10067 0.44059 0.27819 86 87 88 89 90 (B3U)--V (AG)--V (AU)--V (B2U)--V (B1U)--V Eigenvalues -- 0.90556 0.90690 0.92038 0.92887 0.94432 1 1 C 1S 0.00000 -0.03288 0.00000 0.00000 0.04094 2 2S 0.00000 -0.55631 0.00000 0.00000 0.01542 3 2PX -0.18159 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.39276 0.00000 5 2PZ 0.00000 0.14154 0.00000 0.00000 0.32729 6 3S 0.00000 0.59431 0.00000 0.00000 -1.51282 7 3PX 0.16757 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11364 0.00000 9 3PZ 0.00000 0.08301 0.00000 0.00000 3.63522 10 2 C 1S 0.00000 -0.03288 0.00000 0.00000 -0.04094 11 2S 0.00000 -0.55631 0.00000 0.00000 -0.01542 12 2PX -0.18159 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 -0.39276 0.00000 14 2PZ 0.00000 -0.14154 0.00000 0.00000 0.32729 15 3S 0.00000 0.59431 0.00000 0.00000 1.51282 16 3PX 0.16757 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.11364 0.00000 18 3PZ 0.00000 -0.08301 0.00000 0.00000 3.63522 19 3 C 1S 0.00000 0.00540 0.00000 -0.03504 -0.01071 20 2S 0.00000 -0.25382 0.00000 -0.29012 0.00808 21 2PX 0.04362 0.00000 -0.21806 0.00000 0.00000 22 2PY 0.00000 0.14288 0.00000 -0.03221 -0.13040 23 2PZ 0.00000 -0.31550 0.00000 0.12295 -0.19015 24 3S 0.00000 0.08314 0.00000 0.24557 -0.11341 25 3PX -0.00795 0.00000 0.06000 0.00000 0.00000 26 3PY 0.00000 -0.00416 0.00000 0.22449 -2.12807 27 3PZ 0.00000 0.18171 0.00000 0.55223 -0.81486 28 4 C 1S 0.00000 0.00540 0.00000 0.03504 -0.01071 29 2S 0.00000 -0.25382 0.00000 0.29012 0.00808 30 2PX 0.04362 0.00000 0.21806 0.00000 0.00000 31 2PY 0.00000 -0.14288 0.00000 -0.03221 0.13040 32 2PZ 0.00000 -0.31550 0.00000 -0.12295 -0.19015 33 3S 0.00000 0.08314 0.00000 -0.24557 -0.11341 34 3PX -0.00795 0.00000 -0.06000 0.00000 0.00000 35 3PY 0.00000 0.00416 0.00000 0.22449 2.12807 36 3PZ 0.00000 0.18171 0.00000 -0.55223 -0.81486 37 5 C 1S 0.00000 -0.00562 0.00000 0.01746 -0.03538 38 2S 0.00000 -0.23435 0.00000 -0.27385 -0.08288 39 2PX -0.23520 0.00000 -0.37082 0.00000 0.00000 40 2PY 0.00000 0.00089 0.00000 0.23268 0.07538 41 2PZ 0.00000 -0.15848 0.00000 0.14773 0.08858 42 3S 0.00000 0.10989 0.00000 -0.03665 1.27775 43 3PX 0.18517 0.00000 0.48300 0.00000 0.00000 44 3PY 0.00000 0.06093 0.00000 0.06622 -1.44381 45 3PZ 0.00000 0.15671 0.00000 -0.15568 -1.12060 46 6 C 1S 0.00000 -0.00562 0.00000 -0.01746 -0.03538 47 2S 0.00000 -0.23435 0.00000 0.27385 -0.08288 48 2PX -0.23520 0.00000 0.37082 0.00000 0.00000 49 2PY 0.00000 -0.00089 0.00000 0.23268 -0.07538 50 2PZ 0.00000 -0.15848 0.00000 -0.14773 0.08858 51 3S 0.00000 0.10989 0.00000 0.03665 1.27775 52 3PX 0.18517 0.00000 -0.48300 0.00000 0.00000 53 3PY 0.00000 -0.06093 0.00000 0.06622 1.44381 54 3PZ 0.00000 0.15671 0.00000 0.15568 -1.12060 55 7 C 1S 0.00000 -0.00562 0.00000 0.01746 0.03538 56 2S 0.00000 -0.23435 0.00000 -0.27385 0.08288 57 2PX -0.23520 0.00000 0.37082 0.00000 0.00000 58 2PY 0.00000 0.00089 0.00000 0.23268 -0.07538 59 2PZ 0.00000 0.15848 0.00000 -0.14773 0.08858 60 3S 0.00000 0.10989 0.00000 -0.03665 -1.27775 61 3PX 0.18517 0.00000 -0.48300 0.00000 0.00000 62 3PY 0.00000 0.06093 0.00000 0.06622 1.44381 63 3PZ 0.00000 -0.15671 0.00000 0.15568 -1.12060 64 8 C 1S 0.00000 -0.00562 0.00000 -0.01746 0.03538 65 2S 0.00000 -0.23435 0.00000 0.27385 0.08288 66 2PX -0.23520 0.00000 -0.37082 0.00000 0.00000 67 2PY 0.00000 -0.00089 0.00000 0.23268 0.07538 68 2PZ 0.00000 0.15848 0.00000 0.14773 0.08858 69 3S 0.00000 0.10989 0.00000 0.03665 -1.27775 70 3PX 0.18517 0.00000 0.48300 0.00000 0.00000 71 3PY 0.00000 -0.06093 0.00000 0.06622 -1.44381 72 3PZ 0.00000 -0.15671 0.00000 -0.15568 -1.12060 73 9 C 1S 0.00000 0.00540 0.00000 -0.03504 0.01071 74 2S 0.00000 -0.25382 0.00000 -0.29012 -0.00808 75 2PX 0.04362 0.00000 0.21806 0.00000 0.00000 76 2PY 0.00000 0.14288 0.00000 -0.03221 0.13040 77 2PZ 0.00000 0.31550 0.00000 -0.12295 -0.19015 78 3S 0.00000 0.08314 0.00000 0.24557 0.11341 79 3PX -0.00795 0.00000 -0.06000 0.00000 0.00000 80 3PY 0.00000 -0.00416 0.00000 0.22449 2.12807 81 3PZ 0.00000 -0.18171 0.00000 -0.55223 -0.81486 82 10 C 1S 0.00000 0.00540 0.00000 0.03504 0.01071 83 2S 0.00000 -0.25382 0.00000 0.29012 -0.00808 84 2PX 0.04362 0.00000 -0.21806 0.00000 0.00000 85 2PY 0.00000 -0.14288 0.00000 -0.03221 -0.13040 86 2PZ 0.00000 0.31550 0.00000 0.12295 -0.19015 87 3S 0.00000 0.08314 0.00000 -0.24557 0.11341 88 3PX -0.00795 0.00000 0.06000 0.00000 0.00000 89 3PY 0.00000 0.00416 0.00000 0.22449 -2.12807 90 3PZ 0.00000 -0.18171 0.00000 0.55223 -0.81486 91 11 C 1S 0.00000 0.02146 0.00000 -0.04232 0.03102 92 2S 0.00000 0.11031 0.00000 -0.10934 0.33258 93 2PX 0.48282 0.00000 -0.36735 0.00000 0.00000 94 2PY 0.00000 -0.08632 0.00000 -0.23008 -0.20038 95 2PZ 0.00000 -0.09175 0.00000 -0.16715 -0.01206 96 3S 0.00000 -0.15671 0.00000 0.87000 -0.86138 97 3PX -0.42032 0.00000 0.45374 0.00000 0.00000 98 3PY 0.00000 0.02890 0.00000 -0.08134 0.19178 99 3PZ 0.00000 0.11320 0.00000 0.55684 -0.39248 100 12 C 1S 0.00000 0.02146 0.00000 0.04232 0.03102 101 2S 0.00000 0.11031 0.00000 0.10934 0.33258 102 2PX 0.48282 0.00000 0.36735 0.00000 0.00000 103 2PY 0.00000 0.08632 0.00000 -0.23008 0.20038 104 2PZ 0.00000 -0.09175 0.00000 0.16715 -0.01206 105 3S 0.00000 -0.15671 0.00000 -0.87000 -0.86138 106 3PX -0.42032 0.00000 -0.45374 0.00000 0.00000 107 3PY 0.00000 -0.02890 0.00000 -0.08134 -0.19178 108 3PZ 0.00000 0.11320 0.00000 -0.55684 -0.39248 109 13 C 1S 0.00000 0.02146 0.00000 0.04232 -0.03102 110 2S 0.00000 0.11031 0.00000 0.10934 -0.33258 111 2PX 0.48282 0.00000 -0.36735 0.00000 0.00000 112 2PY 0.00000 0.08632 0.00000 -0.23008 -0.20038 113 2PZ 0.00000 0.09175 0.00000 -0.16715 -0.01206 114 3S 0.00000 -0.15671 0.00000 -0.87000 0.86138 115 3PX -0.42032 0.00000 0.45374 0.00000 0.00000 116 3PY 0.00000 -0.02890 0.00000 -0.08134 0.19178 117 3PZ 0.00000 -0.11320 0.00000 0.55684 -0.39248 118 14 C 1S 0.00000 0.02146 0.00000 -0.04232 -0.03102 119 2S 0.00000 0.11031 0.00000 -0.10934 -0.33258 120 2PX 0.48282 0.00000 0.36735 0.00000 0.00000 121 2PY 0.00000 -0.08632 0.00000 -0.23008 0.20038 122 2PZ 0.00000 0.09175 0.00000 0.16715 -0.01206 123 3S 0.00000 -0.15671 0.00000 0.87000 0.86138 124 3PX -0.42032 0.00000 -0.45374 0.00000 0.00000 125 3PY 0.00000 0.02890 0.00000 -0.08134 -0.19178 126 3PZ 0.00000 -0.11320 0.00000 -0.55684 -0.39248 127 15 H 1S 0.00000 -0.04511 0.00000 0.06247 -0.10720 128 2S 0.00000 -0.01909 0.00000 -0.17127 0.26471 129 16 H 1S 0.00000 -0.04511 0.00000 -0.06247 -0.10720 130 2S 0.00000 -0.01909 0.00000 0.17127 0.26471 131 17 H 1S 0.00000 -0.04511 0.00000 0.06247 0.10720 132 2S 0.00000 -0.01909 0.00000 -0.17127 -0.26471 133 18 H 1S 0.00000 -0.04511 0.00000 -0.06247 0.10720 134 2S 0.00000 -0.01909 0.00000 0.17127 -0.26471 135 19 H 1S 0.00000 0.23467 0.00000 -0.17984 0.30079 136 2S 0.00000 -0.04252 0.00000 0.22007 -0.24317 137 20 H 1S 0.00000 0.23467 0.00000 0.17984 0.30079 138 2S 0.00000 -0.04252 0.00000 -0.22007 -0.24317 139 21 H 1S 0.00000 0.23467 0.00000 0.17984 -0.30079 140 2S 0.00000 -0.04252 0.00000 -0.22007 0.24317 141 22 H 1S 0.00000 0.23467 0.00000 -0.17984 -0.30079 142 2S 0.00000 -0.04252 0.00000 0.22007 0.24317 91 92 93 94 95 (B2U)--V (B3U)--V (B3G)--V (AG)--V (B2G)--V Eigenvalues -- 0.95827 0.96590 0.96638 0.97798 0.98450 1 1 C 1S 0.00000 0.00000 0.00000 0.04506 0.00000 2 2S 0.00000 0.00000 0.00000 0.14787 0.00000 3 2PX 0.00000 0.44747 0.00000 0.00000 -0.04403 4 2PY -0.09063 0.00000 0.48496 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26123 0.00000 6 3S 0.00000 0.00000 0.00000 -0.37415 0.00000 7 3PX 0.00000 -0.34974 0.00000 0.00000 0.18820 8 3PY -0.10306 0.00000 3.09176 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.08600 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.04506 0.00000 11 2S 0.00000 0.00000 0.00000 0.14787 0.00000 12 2PX 0.00000 0.44747 0.00000 0.00000 0.04403 13 2PY -0.09063 0.00000 -0.48496 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.26123 0.00000 15 3S 0.00000 0.00000 0.00000 -0.37415 0.00000 16 3PX 0.00000 -0.34974 0.00000 0.00000 -0.18820 17 3PY -0.10306 0.00000 -3.09176 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 -0.08600 0.00000 19 3 C 1S 0.00937 0.00000 -0.05975 -0.00484 0.00000 20 2S -0.24865 0.00000 -0.23589 -0.10616 0.00000 21 2PX 0.00000 0.20274 0.00000 0.00000 -0.22485 22 2PY -0.22624 0.00000 -0.13190 -0.34423 0.00000 23 2PZ -0.10928 0.00000 0.17374 0.05901 0.00000 24 3S 0.39194 0.00000 1.97698 0.12784 0.00000 25 3PX 0.00000 -0.26736 0.00000 0.00000 0.25456 26 3PY -0.06242 0.00000 -0.72353 0.02139 0.00000 27 3PZ -0.00712 0.00000 2.00041 -0.05423 0.00000 28 4 C 1S -0.00937 0.00000 0.05975 -0.00484 0.00000 29 2S 0.24865 0.00000 0.23589 -0.10616 0.00000 30 2PX 0.00000 0.20274 0.00000 0.00000 -0.22485 31 2PY -0.22624 0.00000 -0.13190 0.34423 0.00000 32 2PZ 0.10928 0.00000 -0.17374 0.05901 0.00000 33 3S -0.39194 0.00000 -1.97698 0.12784 0.00000 34 3PX 0.00000 -0.26736 0.00000 0.00000 0.25456 35 3PY -0.06242 0.00000 -0.72353 -0.02139 0.00000 36 3PZ 0.00712 0.00000 -2.00041 -0.05423 0.00000 37 5 C 1S -0.03820 0.00000 0.02645 -0.03770 0.00000 38 2S -0.42564 0.00000 -0.10173 -0.36495 0.00000 39 2PX 0.00000 -0.40314 0.00000 0.00000 -0.44333 40 2PY -0.08393 0.00000 0.03247 -0.06442 0.00000 41 2PZ -0.30423 0.00000 0.19320 -0.20683 0.00000 42 3S 0.51987 0.00000 -1.46680 0.55036 0.00000 43 3PX 0.00000 0.42149 0.00000 0.00000 0.54191 44 3PY 0.12806 0.00000 0.82492 0.08946 0.00000 45 3PZ 0.16750 0.00000 -1.39021 0.03108 0.00000 46 6 C 1S 0.03820 0.00000 -0.02645 -0.03770 0.00000 47 2S 0.42564 0.00000 0.10173 -0.36495 0.00000 48 2PX 0.00000 -0.40314 0.00000 0.00000 -0.44333 49 2PY -0.08393 0.00000 0.03247 0.06442 0.00000 50 2PZ 0.30423 0.00000 -0.19320 -0.20683 0.00000 51 3S -0.51987 0.00000 1.46680 0.55036 0.00000 52 3PX 0.00000 0.42149 0.00000 0.00000 0.54191 53 3PY 0.12806 0.00000 0.82492 -0.08946 0.00000 54 3PZ -0.16750 0.00000 1.39021 0.03108 0.00000 55 7 C 1S -0.03820 0.00000 -0.02645 -0.03770 0.00000 56 2S -0.42564 0.00000 0.10173 -0.36495 0.00000 57 2PX 0.00000 -0.40314 0.00000 0.00000 0.44333 58 2PY -0.08393 0.00000 -0.03247 -0.06442 0.00000 59 2PZ 0.30423 0.00000 0.19320 0.20683 0.00000 60 3S 0.51987 0.00000 1.46680 0.55036 0.00000 61 3PX 0.00000 0.42149 0.00000 0.00000 -0.54191 62 3PY 0.12806 0.00000 -0.82492 0.08946 0.00000 63 3PZ -0.16750 0.00000 -1.39021 -0.03108 0.00000 64 8 C 1S 0.03820 0.00000 0.02645 -0.03770 0.00000 65 2S 0.42564 0.00000 -0.10173 -0.36495 0.00000 66 2PX 0.00000 -0.40314 0.00000 0.00000 0.44333 67 2PY -0.08393 0.00000 -0.03247 0.06442 0.00000 68 2PZ -0.30423 0.00000 -0.19320 0.20683 0.00000 69 3S -0.51987 0.00000 -1.46680 0.55036 0.00000 70 3PX 0.00000 0.42149 0.00000 0.00000 -0.54191 71 3PY 0.12806 0.00000 -0.82492 -0.08946 0.00000 72 3PZ 0.16750 0.00000 1.39021 -0.03108 0.00000 73 9 C 1S 0.00937 0.00000 0.05975 -0.00484 0.00000 74 2S -0.24865 0.00000 0.23589 -0.10616 0.00000 75 2PX 0.00000 0.20274 0.00000 0.00000 0.22485 76 2PY -0.22624 0.00000 0.13190 -0.34423 0.00000 77 2PZ 0.10928 0.00000 0.17374 -0.05901 0.00000 78 3S 0.39194 0.00000 -1.97698 0.12784 0.00000 79 3PX 0.00000 -0.26736 0.00000 0.00000 -0.25456 80 3PY -0.06242 0.00000 0.72353 0.02139 0.00000 81 3PZ 0.00712 0.00000 2.00041 0.05423 0.00000 82 10 C 1S -0.00937 0.00000 -0.05975 -0.00484 0.00000 83 2S 0.24865 0.00000 -0.23589 -0.10616 0.00000 84 2PX 0.00000 0.20274 0.00000 0.00000 0.22485 85 2PY -0.22624 0.00000 0.13190 0.34423 0.00000 86 2PZ -0.10928 0.00000 -0.17374 -0.05901 0.00000 87 3S -0.39194 0.00000 1.97698 0.12784 0.00000 88 3PX 0.00000 -0.26736 0.00000 0.00000 -0.25456 89 3PY -0.06242 0.00000 0.72353 -0.02139 0.00000 90 3PZ -0.00712 0.00000 -2.00041 0.05423 0.00000 91 11 C 1S 0.01471 0.00000 -0.02673 0.00176 0.00000 92 2S -0.00200 0.00000 -0.12717 -0.07085 0.00000 93 2PX 0.00000 -0.12005 0.00000 0.00000 0.26664 94 2PY -0.01504 0.00000 -0.24905 -0.00653 0.00000 95 2PZ 0.01584 0.00000 -0.16135 -0.06701 0.00000 96 3S -0.38552 0.00000 0.45136 0.02512 0.00000 97 3PX 0.00000 0.17383 0.00000 0.00000 -0.28488 98 3PY 0.27240 0.00000 0.91428 0.00066 0.00000 99 3PZ -0.26067 0.00000 0.71697 0.00549 0.00000 100 12 C 1S -0.01471 0.00000 0.02673 0.00176 0.00000 101 2S 0.00200 0.00000 0.12717 -0.07085 0.00000 102 2PX 0.00000 -0.12005 0.00000 0.00000 0.26664 103 2PY -0.01504 0.00000 -0.24905 0.00653 0.00000 104 2PZ -0.01584 0.00000 0.16135 -0.06701 0.00000 105 3S 0.38552 0.00000 -0.45136 0.02512 0.00000 106 3PX 0.00000 0.17383 0.00000 0.00000 -0.28488 107 3PY 0.27240 0.00000 0.91428 -0.00066 0.00000 108 3PZ 0.26067 0.00000 -0.71697 0.00549 0.00000 109 13 C 1S -0.01471 0.00000 -0.02673 0.00176 0.00000 110 2S 0.00200 0.00000 -0.12717 -0.07085 0.00000 111 2PX 0.00000 -0.12005 0.00000 0.00000 -0.26664 112 2PY -0.01504 0.00000 0.24905 0.00653 0.00000 113 2PZ 0.01584 0.00000 0.16135 0.06701 0.00000 114 3S 0.38552 0.00000 0.45136 0.02512 0.00000 115 3PX 0.00000 0.17383 0.00000 0.00000 0.28488 116 3PY 0.27240 0.00000 -0.91428 -0.00066 0.00000 117 3PZ -0.26067 0.00000 -0.71697 -0.00549 0.00000 118 14 C 1S 0.01471 0.00000 0.02673 0.00176 0.00000 119 2S -0.00200 0.00000 0.12717 -0.07085 0.00000 120 2PX 0.00000 -0.12005 0.00000 0.00000 -0.26664 121 2PY -0.01504 0.00000 0.24905 -0.00653 0.00000 122 2PZ -0.01584 0.00000 -0.16135 0.06701 0.00000 123 3S -0.38552 0.00000 -0.45136 0.02512 0.00000 124 3PX 0.00000 0.17383 0.00000 0.00000 0.28488 125 3PY 0.27240 0.00000 -0.91428 0.00066 0.00000 126 3PZ 0.26067 0.00000 0.71697 -0.00549 0.00000 127 15 H 1S -0.34893 0.00000 0.03642 -0.37551 0.00000 128 2S 0.00460 0.00000 -0.59182 0.01809 0.00000 129 16 H 1S 0.34893 0.00000 -0.03642 -0.37551 0.00000 130 2S -0.00460 0.00000 0.59182 0.01809 0.00000 131 17 H 1S -0.34893 0.00000 -0.03642 -0.37551 0.00000 132 2S 0.00460 0.00000 0.59182 0.01809 0.00000 133 18 H 1S 0.34893 0.00000 0.03642 -0.37551 0.00000 134 2S -0.00460 0.00000 -0.59182 0.01809 0.00000 135 19 H 1S 0.04274 0.00000 -0.11345 0.00446 0.00000 136 2S -0.18929 0.00000 -0.01210 -0.04197 0.00000 137 20 H 1S -0.04274 0.00000 0.11345 0.00446 0.00000 138 2S 0.18929 0.00000 0.01210 -0.04197 0.00000 139 21 H 1S -0.04274 0.00000 -0.11345 0.00446 0.00000 140 2S 0.18929 0.00000 -0.01210 -0.04197 0.00000 141 22 H 1S 0.04274 0.00000 0.11345 0.00446 0.00000 142 2S -0.18929 0.00000 0.01210 -0.04197 0.00000 96 97 98 99 100 (B1G)--V (B1U)--V (AG)--V (B2G)--V (AU)--V Eigenvalues -- 0.99317 1.03330 1.03458 1.03820 1.04383 1 1 C 1S 0.00000 -0.02192 -0.01559 0.00000 0.00000 2 2S 0.00000 -0.43687 0.31119 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.39373 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.35732 0.35601 0.00000 0.00000 6 3S 0.00000 -0.14681 0.04554 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.27340 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.30764 -0.30889 0.00000 0.00000 10 2 C 1S 0.00000 0.02192 -0.01559 0.00000 0.00000 11 2S 0.00000 0.43687 0.31119 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.39373 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 -0.35732 -0.35601 0.00000 0.00000 15 3S 0.00000 0.14681 0.04554 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 -0.27340 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 -0.30764 0.30889 0.00000 0.00000 19 3 C 1S 0.00000 0.01977 0.02208 0.00000 0.00000 20 2S 0.00000 0.48887 0.30920 0.00000 0.00000 21 2PX -0.04739 0.00000 0.00000 0.37435 0.07797 22 2PY 0.00000 -0.22752 -0.17531 0.00000 0.00000 23 2PZ 0.00000 -0.00061 -0.16496 0.00000 0.00000 24 3S 0.00000 -0.52742 -0.17857 0.00000 0.00000 25 3PX -0.06263 0.00000 0.00000 -0.60013 -0.11311 26 3PY 0.00000 0.61183 0.23884 0.00000 0.00000 27 3PZ 0.00000 -0.21774 -0.10846 0.00000 0.00000 28 4 C 1S 0.00000 0.01977 0.02208 0.00000 0.00000 29 2S 0.00000 0.48887 0.30920 0.00000 0.00000 30 2PX 0.04739 0.00000 0.00000 0.37435 -0.07797 31 2PY 0.00000 0.22752 0.17531 0.00000 0.00000 32 2PZ 0.00000 -0.00061 -0.16496 0.00000 0.00000 33 3S 0.00000 -0.52742 -0.17857 0.00000 0.00000 34 3PX 0.06263 0.00000 0.00000 -0.60013 0.11311 35 3PY 0.00000 -0.61183 -0.23884 0.00000 0.00000 36 3PZ 0.00000 -0.21774 -0.10846 0.00000 0.00000 37 5 C 1S 0.00000 -0.00683 -0.01045 0.00000 0.00000 38 2S 0.00000 0.11300 -0.01688 0.00000 0.00000 39 2PX 0.16968 0.00000 0.00000 -0.29002 0.36891 40 2PY 0.00000 -0.03727 -0.00071 0.00000 0.00000 41 2PZ 0.00000 -0.09763 -0.14145 0.00000 0.00000 42 3S 0.00000 0.06229 -0.08977 0.00000 0.00000 43 3PX -0.13391 0.00000 0.00000 0.60819 -0.49970 44 3PY 0.00000 -0.03606 -0.09768 0.00000 0.00000 45 3PZ 0.00000 0.53658 0.21136 0.00000 0.00000 46 6 C 1S 0.00000 -0.00683 -0.01045 0.00000 0.00000 47 2S 0.00000 0.11300 -0.01688 0.00000 0.00000 48 2PX -0.16968 0.00000 0.00000 -0.29002 -0.36891 49 2PY 0.00000 0.03727 0.00071 0.00000 0.00000 50 2PZ 0.00000 -0.09763 -0.14145 0.00000 0.00000 51 3S 0.00000 0.06229 -0.08977 0.00000 0.00000 52 3PX 0.13391 0.00000 0.00000 0.60819 0.49970 53 3PY 0.00000 0.03606 0.09768 0.00000 0.00000 54 3PZ 0.00000 0.53658 0.21136 0.00000 0.00000 55 7 C 1S 0.00000 0.00683 -0.01045 0.00000 0.00000 56 2S 0.00000 -0.11300 -0.01688 0.00000 0.00000 57 2PX 0.16968 0.00000 0.00000 0.29002 -0.36891 58 2PY 0.00000 0.03727 -0.00071 0.00000 0.00000 59 2PZ 0.00000 -0.09763 0.14145 0.00000 0.00000 60 3S 0.00000 -0.06229 -0.08977 0.00000 0.00000 61 3PX -0.13391 0.00000 0.00000 -0.60819 0.49970 62 3PY 0.00000 0.03606 -0.09768 0.00000 0.00000 63 3PZ 0.00000 0.53658 -0.21136 0.00000 0.00000 64 8 C 1S 0.00000 0.00683 -0.01045 0.00000 0.00000 65 2S 0.00000 -0.11300 -0.01688 0.00000 0.00000 66 2PX -0.16968 0.00000 0.00000 0.29002 0.36891 67 2PY 0.00000 -0.03727 0.00071 0.00000 0.00000 68 2PZ 0.00000 -0.09763 0.14145 0.00000 0.00000 69 3S 0.00000 -0.06229 -0.08977 0.00000 0.00000 70 3PX 0.13391 0.00000 0.00000 -0.60819 -0.49970 71 3PY 0.00000 -0.03606 0.09768 0.00000 0.00000 72 3PZ 0.00000 0.53658 -0.21136 0.00000 0.00000 73 9 C 1S 0.00000 -0.01977 0.02208 0.00000 0.00000 74 2S 0.00000 -0.48887 0.30920 0.00000 0.00000 75 2PX -0.04739 0.00000 0.00000 -0.37435 -0.07797 76 2PY 0.00000 0.22752 -0.17531 0.00000 0.00000 77 2PZ 0.00000 -0.00061 0.16496 0.00000 0.00000 78 3S 0.00000 0.52742 -0.17857 0.00000 0.00000 79 3PX -0.06263 0.00000 0.00000 0.60013 0.11311 80 3PY 0.00000 -0.61183 0.23884 0.00000 0.00000 81 3PZ 0.00000 -0.21774 0.10846 0.00000 0.00000 82 10 C 1S 0.00000 -0.01977 0.02208 0.00000 0.00000 83 2S 0.00000 -0.48887 0.30920 0.00000 0.00000 84 2PX 0.04739 0.00000 0.00000 -0.37435 0.07797 85 2PY 0.00000 -0.22752 0.17531 0.00000 0.00000 86 2PZ 0.00000 -0.00061 0.16496 0.00000 0.00000 87 3S 0.00000 0.52742 -0.17857 0.00000 0.00000 88 3PX 0.06263 0.00000 0.00000 0.60013 -0.11311 89 3PY 0.00000 0.61183 -0.23884 0.00000 0.00000 90 3PZ 0.00000 -0.21774 0.10846 0.00000 0.00000 91 11 C 1S 0.00000 -0.00108 0.00572 0.00000 0.00000 92 2S 0.00000 0.38939 0.48575 0.00000 0.00000 93 2PX -0.54982 0.00000 0.00000 -0.17486 -0.43616 94 2PY 0.00000 -0.05304 -0.08221 0.00000 0.00000 95 2PZ 0.00000 0.15047 0.20771 0.00000 0.00000 96 3S 0.00000 -0.27725 -0.40689 0.00000 0.00000 97 3PX 0.77402 0.00000 0.00000 0.29928 0.66025 98 3PY 0.00000 0.00837 0.04594 0.00000 0.00000 99 3PZ 0.00000 -0.09746 -0.21933 0.00000 0.00000 100 12 C 1S 0.00000 -0.00108 0.00572 0.00000 0.00000 101 2S 0.00000 0.38939 0.48575 0.00000 0.00000 102 2PX 0.54982 0.00000 0.00000 -0.17486 0.43616 103 2PY 0.00000 0.05304 0.08221 0.00000 0.00000 104 2PZ 0.00000 0.15047 0.20771 0.00000 0.00000 105 3S 0.00000 -0.27725 -0.40689 0.00000 0.00000 106 3PX -0.77402 0.00000 0.00000 0.29928 -0.66025 107 3PY 0.00000 -0.00837 -0.04594 0.00000 0.00000 108 3PZ 0.00000 -0.09746 -0.21933 0.00000 0.00000 109 13 C 1S 0.00000 0.00108 0.00572 0.00000 0.00000 110 2S 0.00000 -0.38939 0.48575 0.00000 0.00000 111 2PX 0.54982 0.00000 0.00000 0.17486 -0.43616 112 2PY 0.00000 -0.05304 0.08221 0.00000 0.00000 113 2PZ 0.00000 0.15047 -0.20771 0.00000 0.00000 114 3S 0.00000 0.27725 -0.40689 0.00000 0.00000 115 3PX -0.77402 0.00000 0.00000 -0.29928 0.66025 116 3PY 0.00000 0.00837 -0.04594 0.00000 0.00000 117 3PZ 0.00000 -0.09746 0.21933 0.00000 0.00000 118 14 C 1S 0.00000 0.00108 0.00572 0.00000 0.00000 119 2S 0.00000 -0.38939 0.48575 0.00000 0.00000 120 2PX -0.54982 0.00000 0.00000 0.17486 0.43616 121 2PY 0.00000 0.05304 -0.08221 0.00000 0.00000 122 2PZ 0.00000 0.15047 -0.20771 0.00000 0.00000 123 3S 0.00000 0.27725 -0.40689 0.00000 0.00000 124 3PX 0.77402 0.00000 0.00000 -0.29928 -0.66025 125 3PY 0.00000 -0.00837 0.04594 0.00000 0.00000 126 3PZ 0.00000 -0.09746 0.21933 0.00000 0.00000 127 15 H 1S 0.00000 0.00178 -0.02169 0.00000 0.00000 128 2S 0.00000 0.14612 0.10253 0.00000 0.00000 129 16 H 1S 0.00000 0.00178 -0.02169 0.00000 0.00000 130 2S 0.00000 0.14612 0.10253 0.00000 0.00000 131 17 H 1S 0.00000 -0.00178 -0.02169 0.00000 0.00000 132 2S 0.00000 -0.14612 0.10253 0.00000 0.00000 133 18 H 1S 0.00000 -0.00178 -0.02169 0.00000 0.00000 134 2S 0.00000 -0.14612 0.10253 0.00000 0.00000 135 19 H 1S 0.00000 -0.10745 -0.04017 0.00000 0.00000 136 2S 0.00000 0.11426 0.04549 0.00000 0.00000 137 20 H 1S 0.00000 -0.10745 -0.04017 0.00000 0.00000 138 2S 0.00000 0.11426 0.04549 0.00000 0.00000 139 21 H 1S 0.00000 0.10745 -0.04017 0.00000 0.00000 140 2S 0.00000 -0.11426 0.04549 0.00000 0.00000 141 22 H 1S 0.00000 0.10745 -0.04017 0.00000 0.00000 142 2S 0.00000 -0.11426 0.04549 0.00000 0.00000 101 102 103 104 105 (B1G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V Eigenvalues -- 1.06189 1.10105 1.15289 1.17587 1.17593 1 1 C 1S 0.00000 0.00000 0.00000 0.01348 0.00830 2 2S 0.00000 0.00000 0.00000 0.18609 -0.10165 3 2PX 0.00000 0.48985 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.04163 -0.02000 6 3S 0.00000 0.00000 0.00000 0.27079 1.03224 7 3PX 0.00000 -0.81090 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.43063 0.24267 10 2 C 1S 0.00000 0.00000 0.00000 0.01348 -0.00830 11 2S 0.00000 0.00000 0.00000 0.18609 0.10165 12 2PX 0.00000 0.48985 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.04163 -0.02000 15 3S 0.00000 0.00000 0.00000 0.27079 -1.03224 16 3PX 0.00000 -0.81090 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 -0.43063 0.24267 19 3 C 1S 0.00000 0.00000 0.00000 0.00599 0.00266 20 2S 0.00000 0.00000 0.00000 0.07469 -0.02381 21 2PX -0.49884 -0.44571 -0.52607 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 -0.16248 -0.02161 23 2PZ 0.00000 0.00000 0.00000 -0.26095 -0.14556 24 3S 0.00000 0.00000 0.00000 -0.33711 0.73102 25 3PX 0.79093 0.85057 0.96255 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.82943 -0.21139 27 3PZ 0.00000 0.00000 0.00000 0.81897 0.85095 28 4 C 1S 0.00000 0.00000 0.00000 0.00599 0.00266 29 2S 0.00000 0.00000 0.00000 0.07469 -0.02381 30 2PX 0.49884 -0.44571 0.52607 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.16248 0.02161 32 2PZ 0.00000 0.00000 0.00000 -0.26095 -0.14556 33 3S 0.00000 0.00000 0.00000 -0.33711 0.73102 34 3PX -0.79093 0.85057 -0.96255 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.82943 0.21139 36 3PZ 0.00000 0.00000 0.00000 0.81897 0.85095 37 5 C 1S 0.00000 0.00000 0.00000 0.00237 0.01552 38 2S 0.00000 0.00000 0.00000 0.09521 -0.07537 39 2PX 0.26877 0.02436 0.23334 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 -0.20985 -0.49201 41 2PZ 0.00000 0.00000 0.00000 -0.12725 0.33385 42 3S 0.00000 0.00000 0.00000 -0.74316 -0.79187 43 3PX -0.41909 -0.17819 -0.68897 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.41484 1.42391 45 3PZ 0.00000 0.00000 0.00000 0.34295 -1.27751 46 6 C 1S 0.00000 0.00000 0.00000 0.00237 0.01552 47 2S 0.00000 0.00000 0.00000 0.09521 -0.07537 48 2PX -0.26877 0.02436 -0.23334 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.20985 0.49201 50 2PZ 0.00000 0.00000 0.00000 -0.12725 0.33385 51 3S 0.00000 0.00000 0.00000 -0.74316 -0.79187 52 3PX 0.41909 -0.17819 0.68897 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.41484 -1.42391 54 3PZ 0.00000 0.00000 0.00000 0.34295 -1.27751 55 7 C 1S 0.00000 0.00000 0.00000 0.00237 -0.01552 56 2S 0.00000 0.00000 0.00000 0.09521 0.07537 57 2PX 0.26877 0.02436 -0.23334 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.20985 0.49201 59 2PZ 0.00000 0.00000 0.00000 0.12725 0.33385 60 3S 0.00000 0.00000 0.00000 -0.74316 0.79187 61 3PX -0.41909 -0.17819 0.68897 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.41484 -1.42391 63 3PZ 0.00000 0.00000 0.00000 -0.34295 -1.27751 64 8 C 1S 0.00000 0.00000 0.00000 0.00237 -0.01552 65 2S 0.00000 0.00000 0.00000 0.09521 0.07537 66 2PX -0.26877 0.02436 0.23334 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.20985 -0.49201 68 2PZ 0.00000 0.00000 0.00000 0.12725 0.33385 69 3S 0.00000 0.00000 0.00000 -0.74316 0.79187 70 3PX 0.41909 -0.17819 -0.68897 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 -0.41484 1.42391 72 3PZ 0.00000 0.00000 0.00000 -0.34295 -1.27751 73 9 C 1S 0.00000 0.00000 0.00000 0.00599 -0.00266 74 2S 0.00000 0.00000 0.00000 0.07469 0.02381 75 2PX -0.49884 -0.44571 0.52607 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 -0.16248 0.02161 77 2PZ 0.00000 0.00000 0.00000 0.26095 -0.14556 78 3S 0.00000 0.00000 0.00000 -0.33711 -0.73102 79 3PX 0.79093 0.85057 -0.96255 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.82943 0.21139 81 3PZ 0.00000 0.00000 0.00000 -0.81897 0.85095 82 10 C 1S 0.00000 0.00000 0.00000 0.00599 -0.00266 83 2S 0.00000 0.00000 0.00000 0.07469 0.02381 84 2PX 0.49884 -0.44571 -0.52607 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.16248 -0.02161 86 2PZ 0.00000 0.00000 0.00000 0.26095 -0.14556 87 3S 0.00000 0.00000 0.00000 -0.33711 -0.73102 88 3PX -0.79093 0.85057 0.96255 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.82943 -0.21139 90 3PZ 0.00000 0.00000 0.00000 -0.81897 0.85095 91 11 C 1S 0.00000 0.00000 0.00000 -0.01643 0.00139 92 2S 0.00000 0.00000 0.00000 -0.15595 -0.08846 93 2PX 0.12759 0.13316 0.09693 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.03044 -0.06023 95 2PZ 0.00000 0.00000 0.00000 -0.37787 0.09137 96 3S 0.00000 0.00000 0.00000 0.60695 0.50509 97 3PX -0.40838 -0.27677 -0.43899 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.01589 0.23365 99 3PZ 0.00000 0.00000 0.00000 0.80795 -0.06610 100 12 C 1S 0.00000 0.00000 0.00000 -0.01643 0.00139 101 2S 0.00000 0.00000 0.00000 -0.15595 -0.08846 102 2PX -0.12759 0.13316 -0.09693 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 -0.03044 0.06023 104 2PZ 0.00000 0.00000 0.00000 -0.37787 0.09137 105 3S 0.00000 0.00000 0.00000 0.60695 0.50509 106 3PX 0.40838 -0.27677 0.43899 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 -0.01589 -0.23365 108 3PZ 0.00000 0.00000 0.00000 0.80795 -0.06610 109 13 C 1S 0.00000 0.00000 0.00000 -0.01643 -0.00139 110 2S 0.00000 0.00000 0.00000 -0.15595 0.08846 111 2PX -0.12759 0.13316 0.09693 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 -0.03044 -0.06023 113 2PZ 0.00000 0.00000 0.00000 0.37787 0.09137 114 3S 0.00000 0.00000 0.00000 0.60695 -0.50509 115 3PX 0.40838 -0.27677 -0.43899 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 -0.01589 0.23365 117 3PZ 0.00000 0.00000 0.00000 -0.80795 -0.06610 118 14 C 1S 0.00000 0.00000 0.00000 -0.01643 -0.00139 119 2S 0.00000 0.00000 0.00000 -0.15595 0.08846 120 2PX 0.12759 0.13316 -0.09693 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.03044 0.06023 122 2PZ 0.00000 0.00000 0.00000 0.37787 0.09137 123 3S 0.00000 0.00000 0.00000 0.60695 -0.50509 124 3PX -0.40838 -0.27677 0.43899 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.01589 -0.23365 126 3PZ 0.00000 0.00000 0.00000 -0.80795 -0.06610 127 15 H 1S 0.00000 0.00000 0.00000 0.27737 0.26354 128 2S 0.00000 0.00000 0.00000 -0.25088 -1.12519 129 16 H 1S 0.00000 0.00000 0.00000 0.27737 0.26354 130 2S 0.00000 0.00000 0.00000 -0.25088 -1.12519 131 17 H 1S 0.00000 0.00000 0.00000 0.27737 -0.26354 132 2S 0.00000 0.00000 0.00000 -0.25088 1.12519 133 18 H 1S 0.00000 0.00000 0.00000 0.27737 -0.26354 134 2S 0.00000 0.00000 0.00000 -0.25088 1.12519 135 19 H 1S 0.00000 0.00000 0.00000 -0.32824 -0.00193 136 2S 0.00000 0.00000 0.00000 0.55670 -0.17971 137 20 H 1S 0.00000 0.00000 0.00000 -0.32824 -0.00193 138 2S 0.00000 0.00000 0.00000 0.55670 -0.17971 139 21 H 1S 0.00000 0.00000 0.00000 -0.32824 0.00193 140 2S 0.00000 0.00000 0.00000 0.55670 0.17971 141 22 H 1S 0.00000 0.00000 0.00000 -0.32824 0.00193 142 2S 0.00000 0.00000 0.00000 0.55670 0.17971 106 107 108 109 110 (B3G)--V (B2U)--V (B3G)--V (B2U)--V (B1U)--V Eigenvalues -- 1.17702 1.18397 1.19065 1.21021 1.21764 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01016 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05805 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.22453 0.11337 0.08069 0.07324 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15086 6 3S 0.00000 0.00000 0.00000 0.00000 1.13815 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.72883 -0.39097 -0.21648 -0.37048 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.85869 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01016 11 2S 0.00000 0.00000 0.00000 0.00000 0.05805 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.22453 0.11337 -0.08069 0.07324 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 -0.15086 15 3S 0.00000 0.00000 0.00000 0.00000 -1.13815 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY -0.72883 -0.39097 0.21648 -0.37048 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 -0.85869 19 3 C 1S 0.01652 0.00340 -0.00162 0.00746 -0.00112 20 2S 0.06624 0.06762 0.09587 0.00749 -0.00807 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.03845 -0.15008 -0.17706 0.01525 0.19921 23 2PZ -0.24127 -0.21723 -0.07485 -0.17934 0.19214 24 3S 0.57772 -0.49009 -0.71718 0.18170 -0.06989 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.51268 0.68672 0.82792 -0.30403 -0.55116 27 3PZ 1.36997 1.10282 0.58052 0.67993 -0.48907 28 4 C 1S -0.01652 -0.00340 0.00162 -0.00746 -0.00112 29 2S -0.06624 -0.06762 -0.09587 -0.00749 -0.00807 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.03845 -0.15008 -0.17706 0.01525 -0.19921 32 2PZ 0.24127 0.21723 0.07485 0.17934 0.19214 33 3S -0.57772 0.49009 0.71718 -0.18170 -0.06989 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.51268 0.68672 0.82792 -0.30403 0.55116 36 3PZ -1.36997 -1.10282 -0.58052 -0.67993 -0.48907 37 5 C 1S 0.01165 -0.00273 -0.00457 0.00366 0.00339 38 2S 0.00241 0.02797 0.07229 -0.10006 -0.05952 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.50779 -0.19462 -0.02739 -0.34914 0.17281 41 2PZ 0.28614 -0.03601 -0.09500 0.01759 0.12279 42 3S -1.21672 -0.47613 -0.51805 0.26364 0.40779 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 1.74769 0.45837 0.20376 0.55238 -0.49856 45 3PZ -0.89536 0.07167 0.18670 -0.14364 -0.20219 46 6 C 1S -0.01165 0.00273 0.00457 -0.00366 0.00339 47 2S -0.00241 -0.02797 -0.07229 0.10006 -0.05952 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.50779 -0.19462 -0.02739 -0.34914 -0.17281 50 2PZ -0.28614 0.03601 0.09500 -0.01759 0.12279 51 3S 1.21672 0.47613 0.51805 -0.26364 0.40779 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.74769 0.45837 0.20376 0.55238 0.49856 54 3PZ 0.89536 -0.07167 -0.18670 0.14364 -0.20219 55 7 C 1S -0.01165 -0.00273 0.00457 0.00366 -0.00339 56 2S -0.00241 0.02797 -0.07229 -0.10006 0.05952 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.50779 -0.19462 0.02739 -0.34914 -0.17281 59 2PZ 0.28614 0.03601 -0.09500 -0.01759 0.12279 60 3S 1.21672 -0.47613 0.51805 0.26364 -0.40779 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -1.74769 0.45837 -0.20376 0.55238 0.49856 63 3PZ -0.89536 -0.07167 0.18670 0.14364 -0.20219 64 8 C 1S 0.01165 0.00273 -0.00457 -0.00366 -0.00339 65 2S 0.00241 -0.02797 0.07229 0.10006 0.05952 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.50779 -0.19462 0.02739 -0.34914 0.17281 68 2PZ -0.28614 -0.03601 0.09500 0.01759 0.12279 69 3S -1.21672 0.47613 -0.51805 -0.26364 -0.40779 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -1.74769 0.45837 -0.20376 0.55238 -0.49856 72 3PZ 0.89536 0.07167 -0.18670 -0.14364 -0.20219 73 9 C 1S -0.01652 0.00340 0.00162 0.00746 0.00112 74 2S -0.06624 0.06762 -0.09587 0.00749 0.00807 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.03845 -0.15008 0.17706 0.01525 -0.19921 77 2PZ -0.24127 0.21723 -0.07485 0.17934 0.19214 78 3S -0.57772 -0.49009 0.71718 0.18170 0.06989 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.51268 0.68672 -0.82792 -0.30403 0.55116 81 3PZ 1.36997 -1.10282 0.58052 -0.67993 -0.48907 82 10 C 1S 0.01652 -0.00340 -0.00162 -0.00746 0.00112 83 2S 0.06624 -0.06762 0.09587 -0.00749 0.00807 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.03845 -0.15008 0.17706 0.01525 0.19921 86 2PZ 0.24127 -0.21723 0.07485 -0.17934 0.19214 87 3S 0.57772 0.49009 -0.71718 -0.18170 0.06989 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.51268 0.68672 -0.82792 -0.30403 -0.55116 90 3PZ -1.36997 1.10282 -0.58052 0.67993 -0.48907 91 11 C 1S -0.00290 -0.00997 -0.00500 -0.00344 0.01561 92 2S -0.02133 0.03039 0.11229 -0.16399 -0.16911 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.08144 0.15767 0.37663 -0.48515 -0.19856 95 2PZ -0.08390 -0.53053 -0.49066 0.07256 0.47313 96 3S 0.75116 0.84381 0.80967 -0.21671 0.25641 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.12423 -0.39136 -0.99327 1.41132 0.44886 99 3PZ 0.65499 1.82571 1.72916 -0.21202 -0.96851 100 12 C 1S 0.00290 0.00997 0.00500 0.00344 0.01561 101 2S 0.02133 -0.03039 -0.11229 0.16399 -0.16911 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.08144 0.15767 0.37663 -0.48515 0.19856 104 2PZ 0.08390 0.53053 0.49066 -0.07256 0.47313 105 3S -0.75116 -0.84381 -0.80967 0.21671 0.25641 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.12423 -0.39136 -0.99327 1.41132 -0.44886 108 3PZ -0.65499 -1.82571 -1.72916 0.21202 -0.96851 109 13 C 1S -0.00290 0.00997 -0.00500 0.00344 -0.01561 110 2S -0.02133 -0.03039 0.11229 0.16399 0.16911 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.08144 0.15767 -0.37663 -0.48515 -0.19856 113 2PZ 0.08390 -0.53053 0.49066 0.07256 0.47313 114 3S 0.75116 -0.84381 0.80967 0.21671 -0.25641 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.12423 -0.39136 0.99327 1.41132 0.44886 117 3PZ -0.65499 1.82571 -1.72916 -0.21202 -0.96851 118 14 C 1S 0.00290 -0.00997 0.00500 -0.00344 -0.01561 119 2S 0.02133 0.03039 -0.11229 -0.16399 0.16911 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.08144 0.15767 -0.37663 -0.48515 0.19856 122 2PZ -0.08390 0.53053 -0.49066 -0.07256 0.47313 123 3S -0.75116 0.84381 -0.80967 -0.21671 -0.25641 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.12423 -0.39136 0.99327 1.41132 -0.44886 126 3PZ 0.65499 -1.82571 1.72916 0.21202 -0.96851 127 15 H 1S 0.21155 0.14287 -0.03427 0.24151 -0.02762 128 2S -1.05535 -0.27543 0.06203 -0.56956 0.13473 129 16 H 1S -0.21155 -0.14287 0.03427 -0.24151 -0.02762 130 2S 1.05535 0.27543 -0.06203 0.56956 0.13473 131 17 H 1S -0.21155 0.14287 0.03427 0.24151 0.02762 132 2S 1.05535 -0.27543 -0.06203 -0.56956 -0.13473 133 18 H 1S 0.21155 -0.14287 -0.03427 -0.24151 0.02762 134 2S -1.05535 0.27543 0.06203 0.56956 -0.13473 135 19 H 1S 0.01973 -0.20279 -0.17481 0.05521 0.25766 136 2S 0.11513 0.95393 1.11463 -0.61967 -0.92236 137 20 H 1S -0.01973 0.20279 0.17481 -0.05521 0.25766 138 2S -0.11513 -0.95393 -1.11463 0.61967 -0.92236 139 21 H 1S 0.01973 0.20279 -0.17481 -0.05521 -0.25766 140 2S 0.11513 -0.95393 1.11463 0.61967 0.92236 141 22 H 1S -0.01973 -0.20279 0.17481 0.05521 -0.25766 142 2S -0.11513 0.95393 -1.11463 -0.61967 0.92236 111 112 113 114 115 (B2G)--V (AG)--V (B3G)--V (B2U)--V (B1U)--V Eigenvalues -- 1.21819 1.23306 1.25335 1.28500 1.29603 1 1 C 1S 0.00000 -0.00603 0.00000 0.00000 -0.00693 2 2S 0.00000 0.12833 0.00000 0.00000 0.00846 3 2PX -0.71653 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.14292 0.01371 0.00000 5 2PZ 0.00000 0.02516 0.00000 0.00000 -0.34330 6 3S 0.00000 -0.96544 0.00000 0.00000 -0.72841 7 3PX 1.99282 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.81795 -0.27228 0.00000 9 3PZ 0.00000 -0.33322 0.00000 0.00000 1.89455 10 2 C 1S 0.00000 -0.00603 0.00000 0.00000 0.00693 11 2S 0.00000 0.12833 0.00000 0.00000 -0.00846 12 2PX 0.71653 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.14292 0.01371 0.00000 14 2PZ 0.00000 -0.02516 0.00000 0.00000 -0.34330 15 3S 0.00000 -0.96544 0.00000 0.00000 0.72841 16 3PX -1.99282 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.81795 -0.27228 0.00000 18 3PZ 0.00000 0.33322 0.00000 0.00000 1.89455 19 3 C 1S 0.00000 -0.00125 0.01059 0.00222 -0.00552 20 2S 0.00000 -0.09736 0.28579 0.11834 -0.02162 21 2PX -0.25873 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.00646 -0.00697 0.01360 0.21108 23 2PZ 0.00000 -0.03539 -0.09473 -0.09820 0.13725 24 3S 0.00000 0.44329 -0.25983 -0.03492 0.32461 25 3PX 1.00369 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.60906 -0.51244 -0.22877 -0.67457 27 3PZ 0.00000 0.23031 0.12525 0.03999 -0.34141 28 4 C 1S 0.00000 -0.00125 -0.01059 -0.00222 -0.00552 29 2S 0.00000 -0.09736 -0.28579 -0.11834 -0.02162 30 2PX -0.25873 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00646 -0.00697 0.01360 -0.21108 32 2PZ 0.00000 -0.03539 0.09473 0.09820 0.13725 33 3S 0.00000 0.44329 0.25983 0.03492 0.32461 34 3PX 1.00369 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.60906 -0.51244 -0.22877 0.67457 36 3PZ 0.00000 0.23031 -0.12525 -0.03999 -0.34141 37 5 C 1S 0.00000 -0.00003 -0.00537 -0.00331 0.00872 38 2S 0.00000 -0.41236 0.35788 0.56849 -0.15735 39 2PX 0.15393 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.38400 -0.02605 0.27847 0.13478 41 2PZ 0.00000 0.11598 -0.28020 -0.30679 0.34921 42 3S 0.00000 0.97464 0.20964 -0.91634 -0.06005 43 3PX -0.58338 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.53810 -0.38759 -0.55904 -0.15819 45 3PZ 0.00000 -0.39377 0.63781 0.52885 -1.09940 46 6 C 1S 0.00000 -0.00003 0.00537 0.00331 0.00872 47 2S 0.00000 -0.41236 -0.35788 -0.56849 -0.15735 48 2PX 0.15393 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.38400 -0.02605 0.27847 -0.13478 50 2PZ 0.00000 0.11598 0.28020 0.30679 0.34921 51 3S 0.00000 0.97464 -0.20964 0.91634 -0.06005 52 3PX -0.58338 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.53810 -0.38759 -0.55904 0.15819 54 3PZ 0.00000 -0.39377 -0.63781 -0.52885 -1.09940 55 7 C 1S 0.00000 -0.00003 0.00537 -0.00331 -0.00872 56 2S 0.00000 -0.41236 -0.35788 0.56849 0.15735 57 2PX -0.15393 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.38400 0.02605 0.27847 -0.13478 59 2PZ 0.00000 -0.11598 -0.28020 0.30679 0.34921 60 3S 0.00000 0.97464 -0.20964 -0.91634 0.06005 61 3PX 0.58338 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.53810 0.38759 -0.55904 0.15819 63 3PZ 0.00000 0.39377 0.63781 -0.52885 -1.09940 64 8 C 1S 0.00000 -0.00003 -0.00537 0.00331 -0.00872 65 2S 0.00000 -0.41236 0.35788 -0.56849 0.15735 66 2PX -0.15393 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.38400 0.02605 0.27847 0.13478 68 2PZ 0.00000 -0.11598 0.28020 -0.30679 0.34921 69 3S 0.00000 0.97464 0.20964 0.91634 0.06005 70 3PX 0.58338 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 -0.53810 0.38759 -0.55904 -0.15819 72 3PZ 0.00000 0.39377 -0.63781 0.52885 -1.09940 73 9 C 1S 0.00000 -0.00125 -0.01059 0.00222 0.00552 74 2S 0.00000 -0.09736 -0.28579 0.11834 0.02162 75 2PX 0.25873 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 -0.00646 0.00697 0.01360 -0.21108 77 2PZ 0.00000 0.03539 -0.09473 0.09820 0.13725 78 3S 0.00000 0.44329 0.25983 -0.03492 -0.32461 79 3PX -1.00369 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.60906 0.51244 -0.22877 0.67457 81 3PZ 0.00000 -0.23031 0.12525 -0.03999 -0.34141 82 10 C 1S 0.00000 -0.00125 0.01059 -0.00222 0.00552 83 2S 0.00000 -0.09736 0.28579 -0.11834 0.02162 84 2PX 0.25873 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00646 0.00697 0.01360 0.21108 86 2PZ 0.00000 0.03539 0.09473 -0.09820 0.13725 87 3S 0.00000 0.44329 -0.25983 0.03492 -0.32461 88 3PX -1.00369 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.60906 0.51244 -0.22877 -0.67457 90 3PZ 0.00000 -0.23031 -0.12525 0.03999 -0.34141 91 11 C 1S 0.00000 0.00529 -0.00189 0.00241 -0.00397 92 2S 0.00000 -0.31876 -0.04549 -0.03427 0.49160 93 2PX -0.01597 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.22387 -0.42245 -0.28004 0.27272 95 2PZ 0.00000 0.25258 -0.19821 -0.11161 -0.07518 96 3S 0.00000 0.71704 -0.90713 -0.65789 -1.17638 97 3PX -0.12919 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.55917 1.48297 0.99128 -0.65719 99 3PZ 0.00000 -0.52079 0.13645 -0.03784 0.21675 100 12 C 1S 0.00000 0.00529 0.00189 -0.00241 -0.00397 101 2S 0.00000 -0.31876 0.04549 0.03427 0.49160 102 2PX -0.01597 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.22387 -0.42245 -0.28004 -0.27272 104 2PZ 0.00000 0.25258 0.19821 0.11161 -0.07518 105 3S 0.00000 0.71704 0.90713 0.65789 -1.17638 106 3PX -0.12919 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.55917 1.48297 0.99128 0.65719 108 3PZ 0.00000 -0.52079 -0.13645 0.03784 0.21675 109 13 C 1S 0.00000 0.00529 -0.00189 -0.00241 0.00397 110 2S 0.00000 -0.31876 -0.04549 0.03427 -0.49160 111 2PX 0.01597 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.22387 0.42245 -0.28004 0.27272 113 2PZ 0.00000 -0.25258 0.19821 -0.11161 -0.07518 114 3S 0.00000 0.71704 -0.90713 0.65789 1.17638 115 3PX 0.12919 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 -0.55917 -1.48297 0.99128 -0.65719 117 3PZ 0.00000 0.52079 -0.13645 -0.03784 0.21675 118 14 C 1S 0.00000 0.00529 0.00189 0.00241 0.00397 119 2S 0.00000 -0.31876 0.04549 -0.03427 -0.49160 120 2PX 0.01597 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.22387 0.42245 -0.28004 -0.27272 122 2PZ 0.00000 -0.25258 -0.19821 0.11161 -0.07518 123 3S 0.00000 0.71704 0.90713 -0.65789 1.17638 124 3PX 0.12919 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.55917 -1.48297 0.99128 0.65719 126 3PZ 0.00000 0.52079 0.13645 0.03784 0.21675 127 15 H 1S 0.00000 0.22839 0.02761 -0.13637 -0.05279 128 2S 0.00000 -0.76075 0.39656 0.76839 -0.22324 129 16 H 1S 0.00000 0.22839 -0.02761 0.13637 -0.05279 130 2S 0.00000 -0.76075 -0.39656 -0.76839 -0.22324 131 17 H 1S 0.00000 0.22839 -0.02761 -0.13637 0.05279 132 2S 0.00000 -0.76075 -0.39656 0.76839 0.22324 133 18 H 1S 0.00000 0.22839 0.02761 0.13637 0.05279 134 2S 0.00000 -0.76075 0.39656 -0.76839 0.22324 135 19 H 1S 0.00000 0.07801 -0.12093 -0.07049 0.05962 136 2S 0.00000 -0.65041 -0.25356 -0.23458 0.54929 137 20 H 1S 0.00000 0.07801 0.12093 0.07049 0.05962 138 2S 0.00000 -0.65041 0.25356 0.23458 0.54929 139 21 H 1S 0.00000 0.07801 -0.12093 0.07049 -0.05962 140 2S 0.00000 -0.65041 -0.25356 0.23458 -0.54929 141 22 H 1S 0.00000 0.07801 0.12093 -0.07049 -0.05962 142 2S 0.00000 -0.65041 0.25356 -0.23458 -0.54929 116 117 118 119 120 (AG)--V (B3G)--V (B1U)--V (B2U)--V (B3G)--V Eigenvalues -- 1.30077 1.33752 1.38337 1.40680 1.40802 1 1 C 1S -0.00032 0.00000 -0.00366 0.00000 0.00000 2 2S -0.04184 0.00000 0.16113 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00355 0.00000 0.02966 -0.18749 5 2PZ -0.09955 0.00000 -0.05128 0.00000 0.00000 6 3S 0.55552 0.00000 -0.02711 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.55097 0.00000 0.31173 3.22840 9 3PZ 0.50327 0.00000 -1.92004 0.00000 0.00000 10 2 C 1S -0.00032 0.00000 0.00366 0.00000 0.00000 11 2S -0.04184 0.00000 -0.16113 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00355 0.00000 0.02966 0.18749 14 2PZ 0.09955 0.00000 -0.05128 0.00000 0.00000 15 3S 0.55552 0.00000 0.02711 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.55097 0.00000 0.31173 -3.22840 18 3PZ -0.50327 0.00000 -1.92004 0.00000 0.00000 19 3 C 1S 0.00601 -0.00602 -0.01175 -0.00927 -0.02478 20 2S 0.06997 -0.45194 -0.46879 -0.35908 -0.64829 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.02199 -0.24722 -0.16549 -0.13642 0.15918 23 2PZ -0.05204 0.06953 0.05092 0.07382 -0.32931 24 3S -0.32751 1.71410 1.36175 1.24506 1.72053 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.07676 1.15228 1.64431 0.51583 -1.01849 27 3PZ -0.08249 -0.71261 -0.02436 -0.85360 2.31372 28 4 C 1S 0.00601 0.00602 -0.01175 0.00927 0.02478 29 2S 0.06997 0.45194 -0.46879 0.35908 0.64829 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.02199 -0.24722 0.16549 -0.13642 0.15918 32 2PZ -0.05204 -0.06953 0.05092 -0.07382 0.32931 33 3S -0.32751 -1.71410 1.36175 -1.24506 -1.72053 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.07676 1.15228 -1.64431 0.51583 -1.01849 36 3PZ -0.08249 0.71261 -0.02436 0.85360 -2.31372 37 5 C 1S -0.00299 -0.01730 -0.02260 0.00600 -0.01234 38 2S 0.46434 -0.31839 -0.68334 0.21159 -0.38071 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.16094 -0.26403 -0.18031 -0.07042 0.09212 41 2PZ -0.29013 -0.32662 -0.24305 -0.12482 -0.12910 42 3S -0.83345 1.14842 1.34154 -0.82738 -0.12047 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.42281 1.07083 1.47451 -0.04240 0.18098 45 3PZ 0.55470 2.07223 2.03818 0.59835 -0.43123 46 6 C 1S -0.00299 0.01730 -0.02260 -0.00600 0.01234 47 2S 0.46434 0.31839 -0.68334 -0.21159 0.38071 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.16094 -0.26403 0.18031 -0.07042 0.09212 50 2PZ -0.29013 0.32662 -0.24305 0.12482 0.12910 51 3S -0.83345 -1.14842 1.34154 0.82738 0.12047 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.42281 1.07083 -1.47451 -0.04240 0.18098 54 3PZ 0.55470 -2.07223 2.03818 -0.59835 0.43123 55 7 C 1S -0.00299 0.01730 0.02260 0.00600 0.01234 56 2S 0.46434 0.31839 0.68334 0.21159 0.38071 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.16094 0.26403 0.18031 -0.07042 -0.09212 59 2PZ 0.29013 -0.32662 -0.24305 0.12482 -0.12910 60 3S -0.83345 -1.14842 -1.34154 -0.82738 0.12047 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.42281 -1.07083 -1.47451 -0.04240 -0.18098 63 3PZ -0.55470 2.07223 2.03818 -0.59835 -0.43123 64 8 C 1S -0.00299 -0.01730 0.02260 -0.00600 -0.01234 65 2S 0.46434 -0.31839 0.68334 -0.21159 -0.38071 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.16094 0.26403 -0.18031 -0.07042 -0.09212 68 2PZ 0.29013 0.32662 -0.24305 -0.12482 0.12910 69 3S -0.83345 1.14842 -1.34154 0.82738 -0.12047 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.42281 -1.07083 1.47451 -0.04240 -0.18098 72 3PZ -0.55470 -2.07223 2.03818 0.59835 0.43123 73 9 C 1S 0.00601 0.00602 0.01175 -0.00927 0.02478 74 2S 0.06997 0.45194 0.46879 -0.35908 0.64829 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.02199 0.24722 0.16549 -0.13642 -0.15918 77 2PZ 0.05204 0.06953 0.05092 -0.07382 -0.32931 78 3S -0.32751 -1.71410 -1.36175 1.24506 -1.72053 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.07676 -1.15228 -1.64431 0.51583 1.01849 81 3PZ 0.08249 -0.71261 -0.02436 0.85360 2.31372 82 10 C 1S 0.00601 -0.00602 0.01175 0.00927 -0.02478 83 2S 0.06997 -0.45194 0.46879 0.35908 -0.64829 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.02199 0.24722 -0.16549 -0.13642 -0.15918 86 2PZ 0.05204 -0.06953 0.05092 0.07382 0.32931 87 3S -0.32751 1.71410 -1.36175 -1.24506 1.72053 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.07676 -1.15228 1.64431 0.51583 1.01849 90 3PZ 0.08249 0.71261 -0.02436 -0.85360 -2.31372 91 11 C 1S 0.00537 0.00102 0.01408 -0.00997 -0.00133 92 2S -0.49049 -0.41753 0.30038 -0.70384 0.16111 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.28335 0.06279 0.01374 0.21025 -0.14406 95 2PZ 0.14574 0.07430 0.11386 0.12938 -0.14690 96 3S 0.95453 0.68042 -0.56040 1.52268 -0.33764 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.62173 -0.67006 -0.29308 -1.07195 1.09628 99 3PZ -0.40021 -0.95306 -0.12305 -1.37677 1.32786 100 12 C 1S 0.00537 -0.00102 0.01408 0.00997 0.00133 101 2S -0.49049 0.41753 0.30038 0.70384 -0.16111 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.28335 0.06279 -0.01374 0.21025 -0.14406 104 2PZ 0.14574 -0.07430 0.11386 -0.12938 0.14690 105 3S 0.95453 -0.68042 -0.56040 -1.52268 0.33764 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.62173 -0.67006 0.29308 -1.07195 1.09628 108 3PZ -0.40021 0.95306 -0.12305 1.37677 -1.32786 109 13 C 1S 0.00537 0.00102 -0.01408 0.00997 -0.00133 110 2S -0.49049 -0.41753 -0.30038 0.70384 0.16111 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.28335 -0.06279 0.01374 0.21025 0.14406 113 2PZ -0.14574 -0.07430 0.11386 0.12938 0.14690 114 3S 0.95453 0.68042 0.56040 -1.52268 -0.33764 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.62173 0.67006 -0.29308 -1.07195 -1.09628 117 3PZ 0.40021 0.95306 -0.12305 -1.37677 -1.32786 118 14 C 1S 0.00537 -0.00102 -0.01408 -0.00997 0.00133 119 2S -0.49049 0.41753 -0.30038 -0.70384 -0.16111 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.28335 -0.06279 -0.01374 0.21025 0.14406 122 2PZ -0.14574 0.07430 0.11386 -0.12938 -0.14690 123 3S 0.95453 -0.68042 0.56040 1.52268 0.33764 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.62173 0.67006 0.29308 -1.07195 -1.09628 126 3PZ 0.40021 -0.95306 -0.12305 1.37677 1.32786 127 15 H 1S -0.03643 -0.06640 -0.19815 0.20162 -0.09250 128 2S 0.58656 -0.10908 -0.31108 0.15252 -0.06924 129 16 H 1S -0.03643 0.06640 -0.19815 -0.20162 0.09250 130 2S 0.58656 0.10908 -0.31108 -0.15252 0.06924 131 17 H 1S -0.03643 0.06640 0.19815 0.20162 0.09250 132 2S 0.58656 0.10908 0.31108 0.15252 0.06924 133 18 H 1S -0.03643 -0.06640 0.19815 -0.20162 -0.09250 134 2S 0.58656 -0.10908 0.31108 -0.15252 -0.06924 135 19 H 1S 0.03518 -0.16544 0.10133 -0.31335 0.19407 136 2S -0.67074 -0.25194 0.06783 -0.37044 0.21213 137 20 H 1S 0.03518 0.16544 0.10133 0.31335 -0.19407 138 2S -0.67074 0.25194 0.06783 0.37044 -0.21213 139 21 H 1S 0.03518 -0.16544 -0.10133 0.31335 0.19407 140 2S -0.67074 -0.25194 -0.06783 0.37044 0.21213 141 22 H 1S 0.03518 0.16544 -0.10133 -0.31335 -0.19407 142 2S -0.67074 0.25194 -0.06783 -0.37044 -0.21213 121 122 123 124 125 (AG)--V (B3G)--V (B1U)--V (AG)--V (B2U)--V Eigenvalues -- 1.42962 1.48902 1.49774 1.57069 1.57155 1 1 C 1S -0.03911 0.00000 0.01962 0.00575 0.00000 2 2S -1.16182 0.00000 0.71640 -0.07827 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01529 0.00000 0.00000 0.21439 5 2PZ -0.08304 0.00000 -0.20156 0.32167 0.00000 6 3S 1.98711 0.00000 -1.27500 -0.18936 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.48065 0.00000 0.00000 -0.05657 9 3PZ 0.31500 0.00000 1.82322 -0.49483 0.00000 10 2 C 1S -0.03911 0.00000 -0.01962 0.00575 0.00000 11 2S -1.16182 0.00000 -0.71640 -0.07827 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.01529 0.00000 0.00000 0.21439 14 2PZ 0.08304 0.00000 -0.20156 -0.32167 0.00000 15 3S 1.98711 0.00000 1.27500 -0.18936 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.48065 0.00000 0.00000 -0.05657 18 3PZ -0.31500 0.00000 1.82322 0.49483 0.00000 19 3 C 1S -0.00420 0.01219 -0.01643 0.02836 0.02469 20 2S -0.00650 0.40275 -0.46578 0.55307 0.73042 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.22452 -0.13706 0.06277 -0.07773 0.02133 23 2PZ 0.06133 0.15794 -0.04905 -0.21737 -0.00954 24 3S 0.14632 0.06792 0.50293 -1.32582 -1.22207 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.48576 1.27226 -1.54969 0.50551 -0.51179 27 3PZ -0.20804 0.05482 -0.92441 1.40782 -0.78644 28 4 C 1S -0.00420 -0.01219 -0.01643 0.02836 -0.02469 29 2S -0.00650 -0.40275 -0.46578 0.55307 -0.73042 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.22452 -0.13706 -0.06277 0.07773 0.02133 32 2PZ 0.06133 -0.15794 -0.04905 -0.21737 0.00954 33 3S 0.14632 -0.06792 0.50293 -1.32582 1.22207 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.48576 1.27226 1.54969 -0.50551 -0.51179 36 3PZ -0.20804 -0.05482 -0.92441 1.40782 0.78644 37 5 C 1S 0.00742 -0.01570 0.00646 0.00145 -0.01972 38 2S 0.46189 -0.42145 0.17567 0.10236 -0.60897 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.28262 -0.13081 0.08049 -0.04519 0.16726 41 2PZ 0.04959 -0.08493 -0.04202 0.20478 -0.12169 42 3S -0.58512 0.90656 0.45224 -0.05221 1.31605 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.54021 1.58553 -1.54593 0.59358 -0.84603 45 3PZ -0.00694 1.14631 -0.31850 -0.64658 0.07394 46 6 C 1S 0.00742 0.01570 0.00646 0.00145 0.01972 47 2S 0.46189 0.42145 0.17567 0.10236 0.60897 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.28262 -0.13081 -0.08049 0.04519 0.16726 50 2PZ 0.04959 0.08493 -0.04202 0.20478 0.12169 51 3S -0.58512 -0.90656 0.45224 -0.05221 -1.31605 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.54021 1.58553 1.54593 -0.59358 -0.84603 54 3PZ -0.00694 -1.14631 -0.31850 -0.64658 -0.07394 55 7 C 1S 0.00742 0.01570 -0.00646 0.00145 -0.01972 56 2S 0.46189 0.42145 -0.17567 0.10236 -0.60897 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.28262 0.13081 -0.08049 -0.04519 0.16726 59 2PZ -0.04959 -0.08493 -0.04202 -0.20478 0.12169 60 3S -0.58512 -0.90656 -0.45224 -0.05221 1.31605 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.54021 -1.58553 1.54593 0.59358 -0.84603 63 3PZ 0.00694 1.14631 -0.31850 0.64658 -0.07394 64 8 C 1S 0.00742 -0.01570 -0.00646 0.00145 0.01972 65 2S 0.46189 -0.42145 -0.17567 0.10236 0.60897 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.28262 0.13081 0.08049 0.04519 0.16726 68 2PZ -0.04959 0.08493 -0.04202 -0.20478 -0.12169 69 3S -0.58512 0.90656 -0.45224 -0.05221 -1.31605 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.54021 -1.58553 -1.54593 -0.59358 -0.84603 72 3PZ 0.00694 -1.14631 -0.31850 0.64658 0.07394 73 9 C 1S -0.00420 -0.01219 0.01643 0.02836 0.02469 74 2S -0.00650 -0.40275 0.46578 0.55307 0.73042 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.22452 0.13706 -0.06277 -0.07773 0.02133 77 2PZ -0.06133 0.15794 -0.04905 0.21737 0.00954 78 3S 0.14632 -0.06792 -0.50293 -1.32582 -1.22207 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.48576 -1.27226 1.54969 0.50551 -0.51179 81 3PZ 0.20804 0.05482 -0.92441 -1.40782 0.78644 82 10 C 1S -0.00420 0.01219 0.01643 0.02836 -0.02469 83 2S -0.00650 0.40275 0.46578 0.55307 -0.73042 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.22452 0.13706 0.06277 0.07773 0.02133 86 2PZ -0.06133 -0.15794 -0.04905 0.21737 -0.00954 87 3S 0.14632 0.06792 -0.50293 -1.32582 1.22207 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.48576 -1.27226 -1.54969 -0.50551 -0.51179 90 3PZ 0.20804 -0.05482 -0.92441 -1.40782 -0.78644 91 11 C 1S 0.01466 0.01328 0.02464 -0.04200 -0.00026 92 2S 0.26988 0.53277 0.50512 -0.66229 0.05638 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.04561 -0.14792 -0.17976 0.14749 0.00031 95 2PZ 0.05435 0.00075 0.05599 -0.04350 0.11830 96 3S -0.34836 -0.91715 -0.99382 1.69283 -0.57390 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.04641 0.14711 0.44300 -0.13573 0.51460 99 3PZ -0.25509 0.53912 -0.83726 0.99530 -1.11900 100 12 C 1S 0.01466 -0.01328 0.02464 -0.04200 0.00026 101 2S 0.26988 -0.53277 0.50512 -0.66229 -0.05638 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.04561 -0.14792 0.17976 -0.14749 0.00031 104 2PZ 0.05435 -0.00075 0.05599 -0.04350 -0.11830 105 3S -0.34836 0.91715 -0.99382 1.69283 0.57390 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.04641 0.14711 -0.44300 0.13573 0.51460 108 3PZ -0.25509 -0.53912 -0.83726 0.99530 1.11900 109 13 C 1S 0.01466 0.01328 -0.02464 -0.04200 0.00026 110 2S 0.26988 0.53277 -0.50512 -0.66229 -0.05638 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.04561 0.14792 -0.17976 -0.14749 0.00031 113 2PZ -0.05435 -0.00075 0.05599 0.04350 0.11830 114 3S -0.34836 -0.91715 0.99382 1.69283 0.57390 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.04641 -0.14711 0.44300 0.13573 0.51460 117 3PZ 0.25509 -0.53912 -0.83726 -0.99530 -1.11900 118 14 C 1S 0.01466 -0.01328 -0.02464 -0.04200 -0.00026 119 2S 0.26988 -0.53277 -0.50512 -0.66229 0.05638 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.04561 0.14792 0.17976 0.14749 0.00031 122 2PZ -0.05435 0.00075 0.05599 0.04350 -0.11830 123 3S -0.34836 0.91715 0.99382 1.69283 -0.57390 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.04641 -0.14711 -0.44300 -0.13573 0.51460 126 3PZ 0.25509 0.53912 -0.83726 -0.99530 1.11900 127 15 H 1S -0.02896 -0.38736 0.36699 -0.27020 0.09873 128 2S -0.18554 -0.39777 0.35908 -0.25969 0.14022 129 16 H 1S -0.02896 0.38736 0.36699 -0.27020 -0.09873 130 2S -0.18554 0.39777 0.35908 -0.25969 -0.14022 131 17 H 1S -0.02896 0.38736 -0.36699 -0.27020 0.09873 132 2S -0.18554 0.39777 -0.35908 -0.25969 0.14022 133 18 H 1S -0.02896 -0.38736 -0.36699 -0.27020 -0.09873 134 2S -0.18554 -0.39777 -0.35908 -0.25969 -0.14022 135 19 H 1S -0.05923 0.22220 -0.21820 0.12018 -0.35258 136 2S -0.04316 0.23085 -0.18319 0.12548 -0.34253 137 20 H 1S -0.05923 -0.22220 -0.21820 0.12018 0.35258 138 2S -0.04316 -0.23085 -0.18319 0.12548 0.34253 139 21 H 1S -0.05923 0.22220 0.21820 0.12018 0.35258 140 2S -0.04316 0.23085 0.18319 0.12548 0.34253 141 22 H 1S -0.05923 -0.22220 0.21820 0.12018 -0.35258 142 2S -0.04316 -0.23085 0.18319 0.12548 -0.34253 126 127 128 129 130 (B2U)--V (B1U)--V (B3G)--V (AG)--V (B2U)--V Eigenvalues -- 1.59196 1.61954 1.67932 1.67989 1.70021 1 1 C 1S 0.00000 -0.02390 0.00000 -0.01594 0.00000 2 2S 0.00000 -0.23065 0.00000 -0.38954 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.58414 0.00000 -0.06463 0.00000 0.31459 5 2PZ 0.00000 -0.56378 0.00000 -0.15462 0.00000 6 3S 0.00000 1.32562 0.00000 -0.66464 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 2.41341 0.00000 3.14625 0.00000 0.02149 9 3PZ 0.00000 2.57225 0.00000 -0.32055 0.00000 10 2 C 1S 0.00000 0.02390 0.00000 -0.01594 0.00000 11 2S 0.00000 0.23065 0.00000 -0.38954 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY -0.58414 0.00000 0.06463 0.00000 0.31459 14 2PZ 0.00000 -0.56378 0.00000 0.15462 0.00000 15 3S 0.00000 -1.32562 0.00000 -0.66464 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 2.41341 0.00000 -3.14625 0.00000 0.02149 18 3PZ 0.00000 2.57225 0.00000 0.32055 0.00000 19 3 C 1S 0.03185 -0.00385 -0.00155 0.02163 -0.00129 20 2S 0.54797 -0.09104 0.38910 0.61759 -0.19384 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.39637 0.05621 0.17106 0.32866 -0.34249 23 2PZ 0.00217 -0.43482 -0.25521 0.01504 0.16926 24 3S -1.18604 -0.06490 0.48676 -1.82401 0.98871 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 1.97943 -1.11369 -1.91315 -2.24564 2.17369 27 3PZ -0.70718 1.67153 1.92247 -0.47554 -0.52955 28 4 C 1S -0.03185 -0.00385 0.00155 0.02163 0.00129 29 2S -0.54797 -0.09104 -0.38910 0.61759 0.19384 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.39637 -0.05621 0.17106 -0.32866 -0.34249 32 2PZ -0.00217 -0.43482 0.25521 0.01504 -0.16926 33 3S 1.18604 -0.06490 -0.48676 -1.82401 -0.98871 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 1.97943 1.11369 -1.91315 2.24564 2.17369 36 3PZ 0.70718 1.67153 -1.92247 -0.47554 0.52955 37 5 C 1S 0.02603 -0.01445 -0.01948 -0.02998 0.01651 38 2S 0.37745 -0.39852 -0.42330 -0.44928 0.00144 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.15127 0.18383 0.05726 0.02736 0.12958 41 2PZ 0.03146 -0.03308 0.05781 -0.00780 -0.16912 42 3S -1.18114 0.19231 0.46689 2.60208 -1.91820 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.57262 -0.60482 0.18788 -0.70522 -0.12406 45 3PZ 0.34406 -0.93947 -1.58963 -0.85627 1.28741 46 6 C 1S -0.02603 -0.01445 0.01948 -0.02998 -0.01651 47 2S -0.37745 -0.39852 0.42330 -0.44928 -0.00144 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.15127 -0.18383 0.05726 -0.02736 0.12958 50 2PZ -0.03146 -0.03308 -0.05781 -0.00780 0.16912 51 3S 1.18114 0.19231 -0.46689 2.60208 1.91820 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.57262 0.60482 0.18788 0.70522 -0.12406 54 3PZ -0.34406 -0.93947 1.58963 -0.85627 -1.28741 55 7 C 1S 0.02603 0.01445 0.01948 -0.02998 0.01651 56 2S 0.37745 0.39852 0.42330 -0.44928 0.00144 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.15127 -0.18383 -0.05726 0.02736 0.12958 59 2PZ -0.03146 -0.03308 0.05781 0.00780 0.16912 60 3S -1.18114 -0.19231 -0.46689 2.60208 -1.91820 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.57262 0.60482 -0.18788 -0.70522 -0.12406 63 3PZ -0.34406 -0.93947 -1.58963 0.85627 -1.28741 64 8 C 1S -0.02603 0.01445 -0.01948 -0.02998 -0.01651 65 2S -0.37745 0.39852 -0.42330 -0.44928 -0.00144 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.15127 0.18383 -0.05726 -0.02736 0.12958 68 2PZ 0.03146 -0.03308 -0.05781 0.00780 -0.16912 69 3S 1.18114 -0.19231 0.46689 2.60208 1.91820 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.57262 -0.60482 -0.18788 0.70522 -0.12406 72 3PZ 0.34406 -0.93947 1.58963 0.85627 1.28741 73 9 C 1S 0.03185 0.00385 0.00155 0.02163 -0.00129 74 2S 0.54797 0.09104 -0.38910 0.61759 -0.19384 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.39637 -0.05621 -0.17106 0.32866 -0.34249 77 2PZ -0.00217 -0.43482 -0.25521 -0.01504 -0.16926 78 3S -1.18604 0.06490 -0.48676 -1.82401 0.98871 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 1.97943 1.11369 1.91315 -2.24564 2.17369 81 3PZ 0.70718 1.67153 1.92247 0.47554 0.52955 82 10 C 1S -0.03185 0.00385 -0.00155 0.02163 0.00129 83 2S -0.54797 0.09104 0.38910 0.61759 0.19384 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.39637 0.05621 -0.17106 -0.32866 -0.34249 86 2PZ 0.00217 -0.43482 0.25521 -0.01504 0.16926 87 3S 1.18604 0.06490 0.48676 -1.82401 -0.98871 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 1.97943 -1.11369 1.91315 2.24564 2.17369 90 3PZ -0.70718 1.67153 -1.92247 0.47554 -0.52955 91 11 C 1S 0.01047 -0.03801 -0.01998 0.00310 0.01619 92 2S 0.22350 -0.45927 -0.27374 0.11706 0.35532 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00774 0.00580 0.05715 -0.16850 -0.06671 95 2PZ 0.12952 -0.00447 0.09681 -0.01308 0.02427 96 3S 0.22790 1.53932 0.57076 0.20614 -0.17711 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.58036 0.36932 1.38036 0.95529 -1.03558 99 3PZ -0.52469 0.57710 -0.46178 -0.60689 0.28394 100 12 C 1S -0.01047 -0.03801 0.01998 0.00310 -0.01619 101 2S -0.22350 -0.45927 0.27374 0.11706 -0.35532 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00774 -0.00580 0.05715 0.16850 -0.06671 104 2PZ -0.12952 -0.00447 -0.09681 -0.01308 -0.02427 105 3S -0.22790 1.53932 -0.57076 0.20614 0.17711 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.58036 -0.36932 1.38036 -0.95529 -1.03558 108 3PZ 0.52469 0.57710 0.46178 -0.60689 -0.28394 109 13 C 1S -0.01047 0.03801 -0.01998 0.00310 -0.01619 110 2S -0.22350 0.45927 -0.27374 0.11706 -0.35532 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00774 0.00580 -0.05715 0.16850 -0.06671 113 2PZ 0.12952 -0.00447 -0.09681 0.01308 0.02427 114 3S -0.22790 -1.53932 0.57076 0.20614 0.17711 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.58036 0.36932 -1.38036 -0.95529 -1.03558 117 3PZ -0.52469 0.57710 0.46178 0.60689 0.28394 118 14 C 1S 0.01047 0.03801 0.01998 0.00310 0.01619 119 2S 0.22350 0.45927 0.27374 0.11706 0.35532 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00774 -0.00580 -0.05715 -0.16850 -0.06671 122 2PZ -0.12952 -0.00447 0.09681 0.01308 -0.02427 123 3S 0.22790 -1.53932 -0.57076 0.20614 -0.17711 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.58036 -0.36932 -1.38036 0.95529 -1.03558 126 3PZ 0.52469 0.57710 -0.46178 0.60689 -0.28394 127 15 H 1S 0.02973 -0.01646 -0.31325 -0.20566 0.39351 128 2S -0.14820 0.04121 -0.35481 -0.07003 0.32132 129 16 H 1S -0.02973 -0.01646 0.31325 -0.20566 -0.39351 130 2S 0.14820 0.04121 0.35481 -0.07003 -0.32132 131 17 H 1S 0.02973 0.01646 0.31325 -0.20566 0.39351 132 2S -0.14820 -0.04121 0.35481 -0.07003 0.32132 133 18 H 1S -0.02973 0.01646 -0.31325 -0.20566 -0.39351 134 2S 0.14820 -0.04121 -0.35481 -0.07003 -0.32132 135 19 H 1S -0.06513 -0.06646 -0.46130 -0.39062 0.30671 136 2S -0.06259 -0.01913 -0.44954 -0.33973 0.31212 137 20 H 1S 0.06513 -0.06646 0.46130 -0.39062 -0.30671 138 2S 0.06259 -0.01913 0.44954 -0.33973 -0.31212 139 21 H 1S 0.06513 0.06646 -0.46130 -0.39062 -0.30671 140 2S 0.06259 0.01913 -0.44954 -0.33973 -0.31212 141 22 H 1S -0.06513 0.06646 0.46130 -0.39062 0.30671 142 2S -0.06259 0.01913 0.44954 -0.33973 0.31212 131 132 133 134 135 (B1U)--V (B3G)--V (B1U)--V (AG)--V (B2U)--V Eigenvalues -- 1.70306 1.71104 1.87284 1.87355 1.90868 1 1 C 1S -0.01964 0.00000 -0.03110 0.02783 0.00000 2 2S -0.64579 0.00000 -0.69937 0.43987 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.35882 0.00000 0.00000 0.33336 5 2PZ -0.25176 0.00000 -0.18403 -0.34634 0.00000 6 3S -1.62531 0.00000 -0.03143 -1.79529 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 4.31280 0.00000 0.00000 -3.22648 9 3PZ 3.07267 0.00000 10.07938 1.05794 0.00000 10 2 C 1S 0.01964 0.00000 0.03110 0.02783 0.00000 11 2S 0.64579 0.00000 0.69937 0.43987 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.35882 0.00000 0.00000 0.33336 14 2PZ -0.25176 0.00000 -0.18403 0.34634 0.00000 15 3S 1.62531 0.00000 0.03143 -1.79529 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -4.31280 0.00000 0.00000 -3.22648 18 3PZ 3.07267 0.00000 10.07938 -1.05794 0.00000 19 3 C 1S -0.01356 -0.02189 -0.02102 -0.03509 -0.04229 20 2S -0.46652 -0.18028 -0.15877 -0.51371 -0.43525 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.21886 0.31086 0.31949 0.06576 -0.21819 23 2PZ 0.16847 0.29407 0.28901 -0.42169 -0.44529 24 3S 1.33505 1.94811 1.77183 1.27784 3.31084 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.01241 -2.00212 -6.67886 0.17928 0.92656 27 3PZ -1.42174 1.08825 -2.94572 2.64353 3.79058 28 4 C 1S -0.01356 0.02189 -0.02102 -0.03509 0.04229 29 2S -0.46652 0.18028 -0.15877 -0.51371 0.43525 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.21886 0.31086 -0.31949 -0.06576 -0.21819 32 2PZ 0.16847 -0.29407 0.28901 -0.42169 0.44529 33 3S 1.33505 -1.94811 1.77183 1.27784 -3.31084 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.01241 -2.00212 6.67886 -0.17928 0.92656 36 3PZ -1.42174 -1.08825 -2.94572 2.64353 -3.79058 37 5 C 1S 0.00338 0.00441 -0.04623 0.01402 0.01573 38 2S 0.15093 0.15804 -0.41039 0.32245 0.23390 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.04012 -0.08949 -0.09163 -0.00388 0.12213 41 2PZ -0.04437 0.10098 -0.04201 0.25687 0.26065 42 3S 0.34311 -0.55760 4.92515 -1.04433 -2.18290 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -1.05631 0.72792 -2.36184 1.11266 1.22728 45 3PZ 0.99202 -1.47614 -1.52912 -0.65447 -0.20182 46 6 C 1S 0.00338 -0.00441 -0.04623 0.01402 -0.01573 47 2S 0.15093 -0.15804 -0.41039 0.32245 -0.23390 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.04012 -0.08949 0.09163 0.00388 0.12213 50 2PZ -0.04437 -0.10098 -0.04201 0.25687 -0.26065 51 3S 0.34311 0.55760 4.92515 -1.04433 2.18290 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.05631 0.72792 2.36184 -1.11266 1.22728 54 3PZ 0.99202 1.47614 -1.52912 -0.65447 0.20182 55 7 C 1S -0.00338 -0.00441 0.04623 0.01402 0.01573 56 2S -0.15093 -0.15804 0.41039 0.32245 0.23390 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.04012 0.08949 0.09163 -0.00388 0.12213 59 2PZ -0.04437 0.10098 -0.04201 -0.25687 -0.26065 60 3S -0.34311 0.55760 -4.92515 -1.04433 -2.18290 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 1.05631 -0.72792 2.36184 1.11266 1.22728 63 3PZ 0.99202 -1.47614 -1.52912 0.65447 0.20182 64 8 C 1S -0.00338 0.00441 0.04623 0.01402 -0.01573 65 2S -0.15093 0.15804 0.41039 0.32245 -0.23390 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.04012 0.08949 -0.09163 0.00388 0.12213 68 2PZ -0.04437 -0.10098 -0.04201 -0.25687 0.26065 69 3S -0.34311 -0.55760 -4.92515 -1.04433 2.18290 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -1.05631 -0.72792 -2.36184 -1.11266 1.22728 72 3PZ 0.99202 1.47614 -1.52912 0.65447 -0.20182 73 9 C 1S 0.01356 0.02189 0.02102 -0.03509 -0.04229 74 2S 0.46652 0.18028 0.15877 -0.51371 -0.43525 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.21886 -0.31086 -0.31949 0.06576 -0.21819 77 2PZ 0.16847 0.29407 0.28901 0.42169 0.44529 78 3S -1.33505 -1.94811 -1.77183 1.27784 3.31084 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.01241 2.00212 6.67886 0.17928 0.92656 81 3PZ -1.42174 1.08825 -2.94572 -2.64353 -3.79058 82 10 C 1S 0.01356 -0.02189 0.02102 -0.03509 0.04229 83 2S 0.46652 -0.18028 0.15877 -0.51371 0.43525 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.21886 -0.31086 0.31949 -0.06576 -0.21819 86 2PZ 0.16847 -0.29407 0.28901 0.42169 -0.44529 87 3S -1.33505 1.94811 -1.77183 1.27784 -3.31084 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.01241 2.00212 -6.67886 -0.17928 0.92656 90 3PZ -1.42174 -1.08825 -2.94572 -2.64353 3.79058 91 11 C 1S 0.00263 -0.02481 0.01650 -0.00910 -0.00018 92 2S -0.15380 -0.54275 0.08522 0.09151 0.25939 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.06040 0.06053 -0.32210 -0.03097 -0.00934 95 2PZ -0.13609 -0.19767 -0.25553 0.15827 0.22584 96 3S -1.12400 1.02316 -1.92939 1.32316 0.72132 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.84639 -0.11221 0.70845 0.64192 1.05514 99 3PZ 0.16990 1.04922 -1.32506 0.11627 0.05839 100 12 C 1S 0.00263 0.02481 0.01650 -0.00910 0.00018 101 2S -0.15380 0.54275 0.08522 0.09151 -0.25939 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.06040 0.06053 0.32210 0.03097 -0.00934 104 2PZ -0.13609 0.19767 -0.25553 0.15827 -0.22584 105 3S -1.12400 -1.02316 -1.92939 1.32316 -0.72132 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.84639 -0.11221 -0.70845 -0.64192 1.05514 108 3PZ 0.16990 -1.04922 -1.32506 0.11627 -0.05839 109 13 C 1S -0.00263 -0.02481 -0.01650 -0.00910 0.00018 110 2S 0.15380 -0.54275 -0.08522 0.09151 -0.25939 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.06040 -0.06053 -0.32210 0.03097 -0.00934 113 2PZ -0.13609 0.19767 -0.25553 -0.15827 0.22584 114 3S 1.12400 1.02316 1.92939 1.32316 -0.72132 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.84639 0.11221 0.70845 -0.64192 1.05514 117 3PZ 0.16990 -1.04922 -1.32506 -0.11627 0.05839 118 14 C 1S -0.00263 0.02481 -0.01650 -0.00910 -0.00018 119 2S 0.15380 0.54275 -0.08522 0.09151 0.25939 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.06040 -0.06053 0.32210 -0.03097 -0.00934 122 2PZ -0.13609 -0.19767 -0.25553 -0.15827 -0.22584 123 3S 1.12400 -1.02316 1.92939 1.32316 0.72132 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.84639 0.11221 -0.70845 0.64192 1.05514 126 3PZ 0.16990 1.04922 -1.32506 -0.11627 -0.05839 127 15 H 1S 0.38239 -0.31675 -0.09565 -0.25187 -0.09997 128 2S 0.46577 -0.34420 0.06181 -0.32627 -0.20935 129 16 H 1S 0.38239 0.31675 -0.09565 -0.25187 0.09997 130 2S 0.46577 0.34420 0.06181 -0.32627 0.20935 131 17 H 1S -0.38239 0.31675 0.09565 -0.25187 -0.09997 132 2S -0.46577 0.34420 -0.06181 -0.32627 -0.20935 133 18 H 1S -0.38239 -0.31675 0.09565 -0.25187 0.09997 134 2S -0.46577 -0.34420 -0.06181 -0.32627 0.20935 135 19 H 1S 0.34917 0.16883 -0.21235 -0.20862 -0.22918 136 2S 0.28029 0.21372 -0.32548 -0.17174 -0.23886 137 20 H 1S 0.34917 -0.16883 -0.21235 -0.20862 0.22918 138 2S 0.28029 -0.21372 -0.32548 -0.17174 0.23886 139 21 H 1S -0.34917 0.16883 0.21235 -0.20862 0.22918 140 2S -0.28029 0.21372 0.32548 -0.17174 0.23886 141 22 H 1S -0.34917 -0.16883 0.21235 -0.20862 -0.22918 142 2S -0.28029 -0.21372 0.32548 -0.17174 -0.23886 136 137 138 139 140 (B3G)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V Eigenvalues -- 1.93563 1.95765 1.96712 2.02667 2.14132 1 1 C 1S 0.00000 -0.07126 0.06108 0.00000 0.00000 2 2S 0.00000 -0.63083 0.89355 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.72378 0.00000 0.00000 0.20925 0.16739 5 2PZ 0.00000 -0.58171 -0.58689 0.00000 0.00000 6 3S 0.00000 8.63283 -6.50982 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 6.87623 0.00000 0.00000 -0.83922 -2.53183 9 3PZ 0.00000 5.45944 9.17158 0.00000 0.00000 10 2 C 1S 0.00000 -0.07126 -0.06108 0.00000 0.00000 11 2S 0.00000 -0.63083 -0.89355 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.72378 0.00000 0.00000 0.20925 -0.16739 14 2PZ 0.00000 0.58171 -0.58689 0.00000 0.00000 15 3S 0.00000 8.63283 6.50982 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY -6.87623 0.00000 0.00000 -0.83922 2.53183 18 3PZ 0.00000 -5.45944 9.17158 0.00000 0.00000 19 3 C 1S -0.00983 0.04895 -0.01877 0.04441 0.05265 20 2S 0.10566 0.54722 -0.18155 0.51132 0.47125 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.26334 -0.17861 0.03519 -0.24962 -0.29620 23 2PZ 0.12180 -0.20473 0.05207 -0.09603 -0.24737 24 3S 2.07672 -4.05192 2.88755 -2.33609 -3.05714 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.96559 4.78450 -1.83836 2.75098 4.92616 27 3PZ 1.42323 1.18165 -0.39996 3.36592 3.79697 28 4 C 1S 0.00983 0.04895 -0.01877 -0.04441 -0.05265 29 2S -0.10566 0.54722 -0.18155 -0.51132 -0.47125 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.26334 0.17861 -0.03519 -0.24962 -0.29620 32 2PZ -0.12180 -0.20473 0.05207 0.09603 0.24737 33 3S -2.07672 -4.05192 2.88755 2.33609 3.05714 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.96559 -4.78450 1.83836 2.75098 4.92616 36 3PZ -1.42323 1.18165 -0.39996 -3.36592 -3.79697 37 5 C 1S -0.03049 0.00789 0.03644 0.00647 0.03704 38 2S -0.51044 -0.17570 0.62770 -0.00418 0.24534 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.25037 0.16909 -0.24301 0.14166 0.09047 41 2PZ 0.07439 -0.02862 -0.05259 0.18913 0.00157 42 3S 0.81113 -2.28954 -1.36630 -1.64808 -4.42462 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -1.44860 0.22025 1.45019 0.90932 2.27864 45 3PZ 0.08660 1.06707 -1.21614 -0.16585 0.00393 46 6 C 1S 0.03049 0.00789 0.03644 -0.00647 -0.03704 47 2S 0.51044 -0.17570 0.62770 0.00418 -0.24534 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.25037 -0.16909 0.24301 0.14166 0.09047 50 2PZ -0.07439 -0.02862 -0.05259 -0.18913 -0.00157 51 3S -0.81113 -2.28954 -1.36630 1.64808 4.42462 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -1.44860 -0.22025 -1.45019 0.90932 2.27864 54 3PZ -0.08660 1.06707 -1.21614 0.16585 -0.00393 55 7 C 1S 0.03049 0.00789 -0.03644 0.00647 -0.03704 56 2S 0.51044 -0.17570 -0.62770 -0.00418 -0.24534 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.25037 0.16909 0.24301 0.14166 -0.09047 59 2PZ 0.07439 0.02862 -0.05259 -0.18913 0.00157 60 3S -0.81113 -2.28954 1.36630 -1.64808 4.42462 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 1.44860 0.22025 -1.45019 0.90932 -2.27864 63 3PZ 0.08660 -1.06707 -1.21614 0.16585 0.00393 64 8 C 1S -0.03049 0.00789 -0.03644 -0.00647 0.03704 65 2S -0.51044 -0.17570 -0.62770 0.00418 0.24534 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.25037 -0.16909 -0.24301 0.14166 -0.09047 68 2PZ -0.07439 0.02862 -0.05259 0.18913 -0.00157 69 3S 0.81113 -2.28954 1.36630 1.64808 -4.42462 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 1.44860 -0.22025 1.45019 0.90932 -2.27864 72 3PZ -0.08660 -1.06707 -1.21614 -0.16585 -0.00393 73 9 C 1S 0.00983 0.04895 0.01877 0.04441 -0.05265 74 2S -0.10566 0.54722 0.18155 0.51132 -0.47125 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.26334 -0.17861 -0.03519 -0.24962 0.29620 77 2PZ 0.12180 0.20473 0.05207 0.09603 -0.24737 78 3S -2.07672 -4.05192 -2.88755 -2.33609 3.05714 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.96559 4.78450 1.83836 2.75098 -4.92616 81 3PZ 1.42323 -1.18165 -0.39996 -3.36592 3.79697 82 10 C 1S -0.00983 0.04895 0.01877 -0.04441 0.05265 83 2S 0.10566 0.54722 0.18155 -0.51132 0.47125 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.26334 0.17861 0.03519 -0.24962 0.29620 86 2PZ -0.12180 0.20473 0.05207 -0.09603 0.24737 87 3S 2.07672 -4.05192 -2.88755 2.33609 -3.05714 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.96559 -4.78450 -1.83836 2.75098 -4.92616 90 3PZ -1.42323 -1.18165 -0.39996 3.36592 -3.79697 91 11 C 1S -0.01309 -0.01593 -0.01378 -0.09272 -0.09975 92 2S -0.13827 -0.07692 -0.21002 -1.04685 -1.00941 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.01860 0.23832 -0.03668 -0.00869 -0.01382 95 2PZ -0.02699 0.22139 -0.08320 -0.08317 -0.02607 96 3S 0.54341 1.48526 -0.46677 6.87668 8.09774 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.26250 -0.48172 -0.33577 -1.92684 -2.61187 99 3PZ 0.49159 0.96313 0.14379 3.71842 4.18768 100 12 C 1S 0.01309 -0.01593 -0.01378 0.09272 0.09975 101 2S 0.13827 -0.07692 -0.21002 1.04685 1.00941 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.01860 -0.23832 0.03668 -0.00869 -0.01382 104 2PZ 0.02699 0.22139 -0.08320 0.08317 0.02607 105 3S -0.54341 1.48526 -0.46677 -6.87668 -8.09774 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.26250 0.48172 0.33577 -1.92684 -2.61187 108 3PZ -0.49159 0.96313 0.14379 -3.71842 -4.18768 109 13 C 1S -0.01309 -0.01593 0.01378 0.09272 -0.09975 110 2S -0.13827 -0.07692 0.21002 1.04685 -1.00941 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.01860 -0.23832 -0.03668 -0.00869 0.01382 113 2PZ 0.02699 -0.22139 -0.08320 -0.08317 0.02607 114 3S 0.54341 1.48526 0.46677 -6.87668 8.09774 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.26250 0.48172 -0.33577 -1.92684 2.61187 117 3PZ -0.49159 -0.96313 0.14379 3.71842 -4.18768 118 14 C 1S 0.01309 -0.01593 0.01378 -0.09272 0.09975 119 2S 0.13827 -0.07692 0.21002 -1.04685 1.00941 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.01860 0.23832 0.03668 -0.00869 0.01382 122 2PZ -0.02699 -0.22139 -0.08320 0.08317 -0.02607 123 3S -0.54341 1.48526 0.46677 6.87668 -8.09774 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.26250 -0.48172 0.33577 -1.92684 2.61187 126 3PZ 0.49159 -0.96313 0.14379 -3.71842 4.18768 127 15 H 1S 0.28928 0.26657 -0.35121 -0.13171 -0.14912 128 2S 0.38156 0.16019 -0.44082 -0.19025 -0.30242 129 16 H 1S -0.28928 0.26657 -0.35121 0.13171 0.14912 130 2S -0.38156 0.16019 -0.44082 0.19025 0.30242 131 17 H 1S -0.28928 0.26657 0.35121 -0.13171 0.14912 132 2S -0.38156 0.16019 0.44082 -0.19025 0.30242 133 18 H 1S 0.28928 0.26657 0.35121 0.13171 -0.14912 134 2S 0.38156 0.16019 0.44082 0.19025 -0.30242 135 19 H 1S 0.00963 0.12570 0.17954 0.37465 0.43312 136 2S 0.05087 0.19879 0.15134 0.76283 0.93349 137 20 H 1S -0.00963 0.12570 0.17954 -0.37465 -0.43312 138 2S -0.05087 0.19879 0.15134 -0.76283 -0.93349 139 21 H 1S 0.00963 0.12570 -0.17954 -0.37465 0.43312 140 2S 0.05087 0.19879 -0.15134 -0.76283 0.93349 141 22 H 1S -0.00963 0.12570 -0.17954 0.37465 -0.43312 142 2S -0.05087 0.19879 -0.15134 0.76283 -0.93349 141 142 (B3G)--V (B1U)--V Eigenvalues -- 2.37447 2.43487 1 1 C 1S 0.00000 -0.15106 2 2S 0.00000 -1.34120 3 2PX 0.00000 0.00000 4 2PY -0.41678 0.00000 5 2PZ 0.00000 0.19868 6 3S 0.00000 13.55512 7 3PX 0.00000 0.00000 8 3PY 11.47926 0.00000 9 3PZ 0.00000 -6.90786 10 2 C 1S 0.00000 0.15106 11 2S 0.00000 1.34120 12 2PX 0.00000 0.00000 13 2PY 0.41678 0.00000 14 2PZ 0.00000 0.19868 15 3S 0.00000 -13.55512 16 3PX 0.00000 0.00000 17 3PY -11.47926 0.00000 18 3PZ 0.00000 -6.90786 19 3 C 1S -0.10148 -0.09480 20 2S -0.68734 -0.88417 21 2PX 0.00000 0.00000 22 2PY -0.30864 0.03953 23 2PZ -0.16943 -0.22633 24 3S 10.61964 4.97567 25 3PX 0.00000 0.00000 26 3PY 1.08031 1.72863 27 3PZ 7.28052 4.65990 28 4 C 1S 0.10148 -0.09480 29 2S 0.68734 -0.88417 30 2PX 0.00000 0.00000 31 2PY -0.30864 -0.03953 32 2PZ 0.16943 -0.22633 33 3S -10.61964 4.97567 34 3PX 0.00000 0.00000 35 3PY 1.08031 -1.72863 36 3PZ -7.28052 4.65990 37 5 C 1S 0.11017 0.09085 38 2S 0.99703 0.82326 39 2PX 0.00000 0.00000 40 2PY 0.00482 -0.03454 41 2PZ 0.10160 0.04935 42 3S -9.15046 -6.87664 43 3PX 0.00000 0.00000 44 3PY 5.04449 3.99540 45 3PZ -1.94674 -1.43484 46 6 C 1S -0.11017 0.09085 47 2S -0.99703 0.82326 48 2PX 0.00000 0.00000 49 2PY 0.00482 0.03454 50 2PZ -0.10160 0.04935 51 3S 9.15046 -6.87664 52 3PX 0.00000 0.00000 53 3PY 5.04449 -3.99540 54 3PZ 1.94674 -1.43484 55 7 C 1S -0.11017 -0.09085 56 2S -0.99703 -0.82326 57 2PX 0.00000 0.00000 58 2PY -0.00482 0.03454 59 2PZ 0.10160 0.04935 60 3S 9.15046 6.87664 61 3PX 0.00000 0.00000 62 3PY -5.04449 -3.99540 63 3PZ -1.94674 -1.43484 64 8 C 1S 0.11017 -0.09085 65 2S 0.99703 -0.82326 66 2PX 0.00000 0.00000 67 2PY -0.00482 -0.03454 68 2PZ -0.10160 0.04935 69 3S -9.15046 6.87664 70 3PX 0.00000 0.00000 71 3PY -5.04449 3.99540 72 3PZ 1.94674 -1.43484 73 9 C 1S 0.10148 0.09480 74 2S 0.68734 0.88417 75 2PX 0.00000 0.00000 76 2PY 0.30864 -0.03953 77 2PZ -0.16943 -0.22633 78 3S -10.61964 -4.97567 79 3PX 0.00000 0.00000 80 3PY -1.08031 -1.72863 81 3PZ 7.28052 4.65990 82 10 C 1S -0.10148 0.09480 83 2S -0.68734 0.88417 84 2PX 0.00000 0.00000 85 2PY 0.30864 0.03953 86 2PZ 0.16943 -0.22633 87 3S 10.61964 -4.97567 88 3PX 0.00000 0.00000 89 3PY -1.08031 1.72863 90 3PZ -7.28052 4.65990 91 11 C 1S 0.00354 0.00455 92 2S 0.23228 0.18449 93 2PX 0.00000 0.00000 94 2PY 0.01030 0.01927 95 2PZ 0.18876 0.14836 96 3S 1.39680 1.46258 97 3PX 0.00000 0.00000 98 3PY 1.11076 0.53533 99 3PZ 0.62490 0.22235 100 12 C 1S -0.00354 0.00455 101 2S -0.23228 0.18449 102 2PX 0.00000 0.00000 103 2PY 0.01030 -0.01927 104 2PZ -0.18876 0.14836 105 3S -1.39680 1.46258 106 3PX 0.00000 0.00000 107 3PY 1.11076 -0.53533 108 3PZ -0.62490 0.22235 109 13 C 1S 0.00354 -0.00455 110 2S 0.23228 -0.18449 111 2PX 0.00000 0.00000 112 2PY -0.01030 0.01927 113 2PZ -0.18876 0.14836 114 3S 1.39680 -1.46258 115 3PX 0.00000 0.00000 116 3PY -1.11076 0.53533 117 3PZ -0.62490 0.22235 118 14 C 1S -0.00354 -0.00455 119 2S -0.23228 -0.18449 120 2PX 0.00000 0.00000 121 2PY -0.01030 -0.01927 122 2PZ 0.18876 0.14836 123 3S -1.39680 -1.46258 124 3PX 0.00000 0.00000 125 3PY -1.11076 -0.53533 126 3PZ 0.62490 0.22235 127 15 H 1S -0.38233 -0.33171 128 2S -0.95805 -0.80317 129 16 H 1S 0.38233 -0.33171 130 2S 0.95805 -0.80317 131 17 H 1S 0.38233 0.33171 132 2S 0.95805 0.80317 133 18 H 1S -0.38233 0.33171 134 2S -0.95805 0.80317 135 19 H 1S -0.13684 -0.14760 136 2S -0.12883 -0.12916 137 20 H 1S 0.13684 -0.14760 138 2S 0.12883 -0.12916 139 21 H 1S -0.13684 0.14760 140 2S -0.12883 0.12916 141 22 H 1S 0.13684 0.14760 142 2S 0.12883 0.12916 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05357 2 2S -0.01727 0.24654 3 2PX 0.00000 0.00000 0.27974 4 2PY 0.00000 0.00000 0.00000 0.37596 5 2PZ 0.00019 -0.00282 0.00000 0.00000 0.40117 6 3S -0.25995 0.20852 0.00000 0.00000 0.02311 7 3PX 0.00000 0.00000 0.24157 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23866 0.00000 9 3PZ -0.02213 0.05847 0.00000 0.00000 0.21345 10 2 C 1S 0.01778 -0.04061 0.00000 0.00000 0.08018 11 2S -0.04061 0.05338 0.00000 0.00000 -0.13586 12 2PX 0.00000 0.00000 0.17154 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.02395 0.00000 14 2PZ -0.08018 0.13586 0.00000 0.00000 -0.30074 15 3S 0.02080 0.05996 0.00000 0.00000 -0.09145 16 3PX 0.00000 0.00000 0.14394 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.06225 0.00000 18 3PZ -0.02160 0.08858 0.00000 0.00000 -0.11213 19 3 C 1S -0.00320 0.00629 0.00000 0.00369 -0.01289 20 2S 0.00650 -0.01105 0.00000 -0.00924 0.02577 21 2PX 0.00000 0.00000 -0.01128 0.00000 0.00000 22 2PY -0.00887 0.01755 0.00000 0.01170 -0.02817 23 2PZ 0.00985 -0.02061 0.00000 -0.01124 0.03668 24 3S 0.00280 -0.01445 0.00000 0.00746 0.03427 25 3PX 0.00000 0.00000 -0.02835 0.00000 0.00000 26 3PY 0.00776 -0.01211 0.00000 0.01961 -0.02207 27 3PZ 0.01138 -0.02955 0.00000 0.02937 0.02641 28 4 C 1S -0.00320 0.00629 0.00000 -0.00369 -0.01289 29 2S 0.00650 -0.01105 0.00000 0.00924 0.02577 30 2PX 0.00000 0.00000 -0.01128 0.00000 0.00000 31 2PY 0.00887 -0.01755 0.00000 0.01170 0.02817 32 2PZ 0.00985 -0.02061 0.00000 0.01124 0.03668 33 3S 0.00280 -0.01445 0.00000 -0.00746 0.03427 34 3PX 0.00000 0.00000 -0.02835 0.00000 0.00000 35 3PY -0.00776 0.01211 0.00000 0.01961 0.02207 36 3PZ 0.01138 -0.02955 0.00000 -0.02937 0.02641 37 5 C 1S -0.00264 0.00457 0.00000 0.00789 -0.00231 38 2S 0.00484 -0.01085 0.00000 -0.01405 0.00492 39 2PX 0.00000 0.00000 -0.07952 0.00000 0.00000 40 2PY -0.00546 0.00887 0.00000 0.01129 -0.01690 41 2PZ 0.00543 -0.00982 0.00000 -0.02619 -0.01226 42 3S 0.00079 0.00853 0.00000 -0.06144 0.01157 43 3PX 0.00000 0.00000 -0.09014 0.00000 0.00000 44 3PY 0.00398 -0.01300 0.00000 0.01125 -0.01197 45 3PZ 0.00688 -0.00665 0.00000 -0.02695 -0.00995 46 6 C 1S -0.00264 0.00457 0.00000 -0.00789 -0.00231 47 2S 0.00484 -0.01085 0.00000 0.01405 0.00492 48 2PX 0.00000 0.00000 -0.07952 0.00000 0.00000 49 2PY 0.00546 -0.00887 0.00000 0.01129 0.01690 50 2PZ 0.00543 -0.00982 0.00000 0.02619 -0.01226 51 3S 0.00079 0.00853 0.00000 0.06144 0.01157 52 3PX 0.00000 0.00000 -0.09014 0.00000 0.00000 53 3PY -0.00398 0.01300 0.00000 0.01125 0.01197 54 3PZ 0.00688 -0.00665 0.00000 0.02695 -0.00995 55 7 C 1S -0.00381 0.00664 0.00000 0.01211 0.00345 56 2S 0.00674 -0.01161 0.00000 -0.02607 -0.00474 57 2PX 0.00000 0.00000 -0.00081 0.00000 0.00000 58 2PY -0.01353 0.02556 0.00000 0.04256 0.01193 59 2PZ 0.00207 -0.00338 0.00000 -0.00881 -0.00197 60 3S 0.01457 -0.03839 0.00000 -0.02886 -0.02521 61 3PX 0.00000 0.00000 -0.01366 0.00000 0.00000 62 3PY -0.01504 0.03321 0.00000 0.03573 0.02433 63 3PZ 0.00519 -0.00190 0.00000 -0.02045 0.00462 64 8 C 1S -0.00381 0.00664 0.00000 -0.01211 0.00345 65 2S 0.00674 -0.01161 0.00000 0.02607 -0.00474 66 2PX 0.00000 0.00000 -0.00081 0.00000 0.00000 67 2PY 0.01353 -0.02556 0.00000 0.04256 -0.01193 68 2PZ 0.00207 -0.00338 0.00000 0.00881 -0.00197 69 3S 0.01457 -0.03839 0.00000 0.02886 -0.02521 70 3PX 0.00000 0.00000 -0.01366 0.00000 0.00000 71 3PY 0.01504 -0.03321 0.00000 0.03573 -0.02433 72 3PZ 0.00519 -0.00190 0.00000 0.02045 0.00462 73 9 C 1S 0.01474 -0.03384 0.00000 -0.05791 -0.03790 74 2S -0.03326 0.04575 0.00000 0.10236 0.06568 75 2PX 0.00000 0.00000 0.12106 0.00000 0.00000 76 2PY 0.06279 -0.10477 0.00000 -0.20712 -0.13274 77 2PZ 0.04129 -0.06937 0.00000 -0.15383 -0.07957 78 3S 0.01954 0.02478 0.00000 0.08068 0.05684 79 3PX 0.00000 0.00000 0.09550 0.00000 0.00000 80 3PY -0.00593 -0.01034 0.00000 -0.08978 -0.03203 81 3PZ 0.00788 -0.03984 0.00000 -0.04247 -0.06124 82 10 C 1S 0.01474 -0.03384 0.00000 0.05791 -0.03790 83 2S -0.03326 0.04575 0.00000 -0.10236 0.06568 84 2PX 0.00000 0.00000 0.12106 0.00000 0.00000 85 2PY -0.06279 0.10477 0.00000 -0.20712 0.13274 86 2PZ 0.04129 -0.06937 0.00000 0.15383 -0.07957 87 3S 0.01954 0.02478 0.00000 -0.08068 0.05684 88 3PX 0.00000 0.00000 0.09550 0.00000 0.00000 89 3PY 0.00593 0.01034 0.00000 -0.08978 0.03203 90 3PZ 0.00788 -0.03984 0.00000 0.04247 -0.06124 91 11 C 1S 0.00167 -0.00445 0.00000 -0.00043 0.00853 92 2S -0.00387 0.00651 0.00000 -0.00172 -0.01558 93 2PX 0.00000 0.00000 -0.00894 0.00000 0.00000 94 2PY 0.00057 0.00199 0.00000 0.00192 -0.00404 95 2PZ -0.00603 0.01188 0.00000 0.00080 -0.02877 96 3S -0.00283 0.00526 0.00000 0.01923 -0.04012 97 3PX 0.00000 0.00000 -0.00579 0.00000 0.00000 98 3PY -0.00234 0.00261 0.00000 0.00798 -0.01049 99 3PZ -0.00098 0.00475 0.00000 0.01881 -0.02153 100 12 C 1S 0.00167 -0.00445 0.00000 0.00043 0.00853 101 2S -0.00387 0.00651 0.00000 0.00172 -0.01558 102 2PX 0.00000 0.00000 -0.00894 0.00000 0.00000 103 2PY -0.00057 -0.00199 0.00000 0.00192 0.00404 104 2PZ -0.00603 0.01188 0.00000 -0.00080 -0.02877 105 3S -0.00283 0.00526 0.00000 -0.01923 -0.04012 106 3PX 0.00000 0.00000 -0.00579 0.00000 0.00000 107 3PY 0.00234 -0.00261 0.00000 0.00798 0.01049 108 3PZ -0.00098 0.00475 0.00000 -0.01881 -0.02153 109 13 C 1S -0.00520 0.00887 0.00000 -0.00458 0.01450 110 2S 0.00902 -0.01743 0.00000 0.00481 -0.02902 111 2PX 0.00000 0.00000 -0.04475 0.00000 0.00000 112 2PY 0.00525 -0.00929 0.00000 -0.01988 -0.01180 113 2PZ -0.01359 0.02461 0.00000 -0.02726 0.03705 114 3S 0.01500 -0.02287 0.00000 0.04018 -0.05989 115 3PX 0.00000 0.00000 -0.06387 0.00000 0.00000 116 3PY 0.00014 -0.00397 0.00000 -0.01330 0.00347 117 3PZ -0.00884 0.01552 0.00000 -0.05083 0.02967 118 14 C 1S -0.00520 0.00887 0.00000 0.00458 0.01450 119 2S 0.00902 -0.01743 0.00000 -0.00481 -0.02902 120 2PX 0.00000 0.00000 -0.04475 0.00000 0.00000 121 2PY -0.00525 0.00929 0.00000 -0.01988 0.01180 122 2PZ -0.01359 0.02461 0.00000 0.02726 0.03705 123 3S 0.01500 -0.02287 0.00000 -0.04018 -0.05989 124 3PX 0.00000 0.00000 -0.06387 0.00000 0.00000 125 3PY -0.00014 0.00397 0.00000 -0.01330 -0.00347 126 3PZ -0.00884 0.01552 0.00000 0.05083 0.02967 127 15 H 1S -0.00143 0.00135 0.00000 0.00439 -0.00179 128 2S -0.00207 0.00448 0.00000 0.00298 0.00012 129 16 H 1S -0.00143 0.00135 0.00000 -0.00439 -0.00179 130 2S -0.00207 0.00448 0.00000 -0.00298 0.00012 131 17 H 1S -0.00751 0.01403 0.00000 0.03072 0.01222 132 2S -0.00697 0.01215 0.00000 0.04416 0.01173 133 18 H 1S -0.00751 0.01403 0.00000 -0.03072 0.01222 134 2S -0.00697 0.01215 0.00000 -0.04416 0.01173 135 19 H 1S 0.00317 -0.00438 0.00000 -0.00132 0.01056 136 2S 0.00480 -0.00664 0.00000 -0.00014 0.01808 137 20 H 1S 0.00317 -0.00438 0.00000 0.00132 0.01056 138 2S 0.00480 -0.00664 0.00000 0.00014 0.01808 139 21 H 1S -0.00741 0.01273 0.00000 -0.01783 0.02055 140 2S -0.00852 0.01485 0.00000 -0.01873 0.03196 141 22 H 1S -0.00741 0.01273 0.00000 0.01783 0.02055 142 2S -0.00852 0.01485 0.00000 0.01873 0.03196 6 7 8 9 10 6 3S 0.25434 7 3PX 0.00000 0.21218 8 3PY 0.00000 0.00000 0.19125 9 3PZ 0.05084 0.00000 0.00000 0.18476 10 2 C 1S 0.02080 0.00000 0.00000 0.02160 2.05357 11 2S 0.05996 0.00000 0.00000 -0.08858 -0.01727 12 2PX 0.00000 0.14394 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.06225 0.00000 0.00000 14 2PZ 0.09145 0.00000 0.00000 -0.11213 -0.00019 15 3S 0.04523 0.00000 0.00000 -0.02589 -0.25995 16 3PX 0.00000 0.12409 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.10825 0.00000 0.00000 18 3PZ 0.02589 0.00000 0.00000 0.01105 0.02213 19 3 C 1S -0.00090 0.00000 0.02190 0.00539 0.01474 20 2S -0.01946 0.00000 -0.04435 0.00789 -0.03326 21 2PX 0.00000 -0.02279 0.00000 0.00000 0.00000 22 2PY -0.00360 0.00000 0.06918 0.01009 0.06279 23 2PZ -0.00289 0.00000 -0.00289 -0.00172 -0.04129 24 3S -0.03325 0.00000 -0.01829 0.02075 0.01954 25 3PX 0.00000 -0.03427 0.00000 0.00000 0.00000 26 3PY -0.00446 0.00000 0.03848 -0.02563 -0.00593 27 3PZ -0.00396 0.00000 0.04359 -0.01535 -0.00788 28 4 C 1S -0.00090 0.00000 -0.02190 0.00539 0.01474 29 2S -0.01946 0.00000 0.04435 0.00789 -0.03326 30 2PX 0.00000 -0.02279 0.00000 0.00000 0.00000 31 2PY 0.00360 0.00000 0.06918 -0.01009 -0.06279 32 2PZ -0.00289 0.00000 0.00289 -0.00172 -0.04129 33 3S -0.03325 0.00000 0.01829 0.02075 0.01954 34 3PX 0.00000 -0.03427 0.00000 0.00000 0.00000 35 3PY 0.00446 0.00000 0.03848 0.02563 0.00593 36 3PZ -0.00396 0.00000 -0.04359 -0.01535 -0.00788 37 5 C 1S 0.00051 0.00000 0.00351 0.00394 -0.00381 38 2S 0.00431 0.00000 0.01856 -0.01464 0.00674 39 2PX 0.00000 -0.08505 0.00000 0.00000 0.00000 40 2PY 0.04769 0.00000 -0.00357 -0.01978 -0.01353 41 2PZ -0.02943 0.00000 -0.02064 -0.01252 -0.00207 42 3S 0.01999 0.00000 -0.02212 0.00197 0.01457 43 3PX 0.00000 -0.09202 0.00000 0.00000 0.00000 44 3PY 0.01659 0.00000 0.00974 -0.03239 -0.01504 45 3PZ -0.01620 0.00000 -0.02681 -0.01256 -0.00519 46 6 C 1S 0.00051 0.00000 -0.00351 0.00394 -0.00381 47 2S 0.00431 0.00000 -0.01856 -0.01464 0.00674 48 2PX 0.00000 -0.08505 0.00000 0.00000 0.00000 49 2PY -0.04769 0.00000 -0.00357 0.01978 0.01353 50 2PZ -0.02943 0.00000 0.02064 -0.01252 -0.00207 51 3S 0.01999 0.00000 0.02212 0.00197 0.01457 52 3PX 0.00000 -0.09202 0.00000 0.00000 0.00000 53 3PY -0.01659 0.00000 0.00974 0.03239 0.01504 54 3PZ -0.01620 0.00000 0.02681 -0.01256 -0.00519 55 7 C 1S 0.00199 0.00000 0.00897 -0.00996 -0.00264 56 2S -0.03365 0.00000 -0.03768 0.01426 0.00484 57 2PX 0.00000 -0.01401 0.00000 0.00000 0.00000 58 2PY 0.03636 0.00000 0.03986 0.03349 -0.00546 59 2PZ -0.00617 0.00000 -0.03386 0.01676 -0.00543 60 3S -0.05723 0.00000 -0.01646 -0.01615 0.00079 61 3PX 0.00000 -0.02295 0.00000 0.00000 0.00000 62 3PY 0.02982 0.00000 0.01427 0.05129 0.00398 63 3PZ 0.00190 0.00000 -0.03216 0.00925 -0.00688 64 8 C 1S 0.00199 0.00000 -0.00897 -0.00996 -0.00264 65 2S -0.03365 0.00000 0.03768 0.01426 0.00484 66 2PX 0.00000 -0.01401 0.00000 0.00000 0.00000 67 2PY -0.03636 0.00000 0.03986 -0.03349 0.00546 68 2PZ -0.00617 0.00000 0.03386 0.01676 -0.00543 69 3S -0.05723 0.00000 0.01646 -0.01615 0.00079 70 3PX 0.00000 -0.02295 0.00000 0.00000 0.00000 71 3PY -0.02982 0.00000 0.01427 -0.05129 -0.00398 72 3PZ 0.00190 0.00000 0.03216 0.00925 -0.00688 73 9 C 1S 0.04204 0.00000 -0.01672 -0.00597 -0.00320 74 2S 0.02087 0.00000 0.06675 0.01985 0.00650 75 2PX 0.00000 0.09650 0.00000 0.00000 0.00000 76 2PY -0.11202 0.00000 -0.16591 -0.09311 -0.00887 77 2PZ -0.08546 0.00000 -0.07176 -0.10153 -0.00985 78 3S -0.00682 0.00000 0.03304 -0.00552 0.00280 79 3PX 0.00000 0.07747 0.00000 0.00000 0.00000 80 3PY -0.01619 0.00000 -0.07435 0.00893 0.00776 81 3PZ -0.04371 0.00000 0.00968 -0.08735 -0.01138 82 10 C 1S 0.04204 0.00000 0.01672 -0.00597 -0.00320 83 2S 0.02087 0.00000 -0.06675 0.01985 0.00650 84 2PX 0.00000 0.09650 0.00000 0.00000 0.00000 85 2PY 0.11202 0.00000 -0.16591 0.09311 0.00887 86 2PZ -0.08546 0.00000 0.07176 -0.10153 -0.00985 87 3S -0.00682 0.00000 -0.03304 -0.00552 0.00280 88 3PX 0.00000 0.07747 0.00000 0.00000 0.00000 89 3PY 0.01619 0.00000 -0.07435 -0.00893 -0.00776 90 3PZ -0.04371 0.00000 -0.00968 -0.08735 -0.01138 91 11 C 1S 0.01373 0.00000 0.01536 -0.00718 -0.00520 92 2S 0.00597 0.00000 -0.01260 -0.01473 0.00902 93 2PX 0.00000 -0.01612 0.00000 0.00000 0.00000 94 2PY -0.05112 0.00000 -0.00024 0.05152 -0.00525 95 2PZ 0.01035 0.00000 -0.03055 -0.02278 0.01359 96 3S 0.00232 0.00000 0.00649 -0.02798 0.01500 97 3PX 0.00000 -0.01095 0.00000 0.00000 0.00000 98 3PY -0.02213 0.00000 0.01358 0.01854 -0.00014 99 3PZ 0.00714 0.00000 0.00375 -0.01915 0.00884 100 12 C 1S 0.01373 0.00000 -0.01536 -0.00718 -0.00520 101 2S 0.00597 0.00000 0.01260 -0.01473 0.00902 102 2PX 0.00000 -0.01612 0.00000 0.00000 0.00000 103 2PY 0.05112 0.00000 -0.00024 -0.05152 0.00525 104 2PZ 0.01035 0.00000 0.03055 -0.02278 0.01359 105 3S 0.00232 0.00000 -0.00649 -0.02798 0.01500 106 3PX 0.00000 -0.01095 0.00000 0.00000 0.00000 107 3PY 0.02213 0.00000 0.01358 -0.01854 0.00014 108 3PZ 0.00714 0.00000 -0.00375 -0.01915 0.00884 109 13 C 1S 0.00963 0.00000 0.01292 0.03129 0.00167 110 2S -0.03820 0.00000 -0.00903 -0.02094 -0.00387 111 2PX 0.00000 -0.04914 0.00000 0.00000 0.00000 112 2PY -0.02888 0.00000 -0.00758 0.08202 -0.00057 113 2PZ 0.06574 0.00000 0.00348 0.04968 0.00603 114 3S -0.04178 0.00000 0.01758 -0.03086 -0.00283 115 3PX 0.00000 -0.06402 0.00000 0.00000 0.00000 116 3PY -0.01038 0.00000 -0.01253 0.04255 0.00234 117 3PZ 0.03476 0.00000 -0.02867 0.02099 0.00098 118 14 C 1S 0.00963 0.00000 -0.01292 0.03129 0.00167 119 2S -0.03820 0.00000 0.00903 -0.02094 -0.00387 120 2PX 0.00000 -0.04914 0.00000 0.00000 0.00000 121 2PY 0.02888 0.00000 -0.00758 -0.08202 0.00057 122 2PZ 0.06574 0.00000 -0.00348 0.04968 0.00603 123 3S -0.04178 0.00000 -0.01758 -0.03086 -0.00283 124 3PX 0.00000 -0.06402 0.00000 0.00000 0.00000 125 3PY 0.01038 0.00000 -0.01253 -0.04255 -0.00234 126 3PZ 0.03476 0.00000 0.02867 0.02099 0.00098 127 15 H 1S 0.03943 0.00000 0.00593 -0.01580 -0.00751 128 2S 0.02652 0.00000 -0.00739 -0.00375 -0.00697 129 16 H 1S 0.03943 0.00000 -0.00593 -0.01580 -0.00751 130 2S 0.02652 0.00000 0.00739 -0.00375 -0.00697 131 17 H 1S 0.00919 0.00000 0.00999 0.04050 -0.00143 132 2S 0.01331 0.00000 0.02917 0.02350 -0.00207 133 18 H 1S 0.00919 0.00000 -0.00999 0.04050 -0.00143 134 2S 0.01331 0.00000 -0.02917 0.02350 -0.00207 135 19 H 1S -0.02290 0.00000 0.00945 0.02505 -0.00741 136 2S -0.01595 0.00000 0.00819 0.02086 -0.00852 137 20 H 1S -0.02290 0.00000 -0.00945 0.02505 -0.00741 138 2S -0.01595 0.00000 -0.00819 0.02086 -0.00852 139 21 H 1S 0.03145 0.00000 -0.00716 -0.00950 0.00317 140 2S 0.03068 0.00000 -0.00565 0.00635 0.00480 141 22 H 1S 0.03145 0.00000 0.00716 -0.00950 0.00317 142 2S 0.03068 0.00000 0.00565 0.00635 0.00480 11 12 13 14 15 11 2S 0.24654 12 2PX 0.00000 0.27974 13 2PY 0.00000 0.00000 0.37596 14 2PZ 0.00282 0.00000 0.00000 0.40117 15 3S 0.20852 0.00000 0.00000 -0.02311 0.25434 16 3PX 0.00000 0.24157 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.23866 0.00000 0.00000 18 3PZ -0.05847 0.00000 0.00000 0.21345 -0.05084 19 3 C 1S -0.03384 0.00000 -0.05791 0.03790 0.04204 20 2S 0.04575 0.00000 0.10236 -0.06568 0.02087 21 2PX 0.00000 0.12106 0.00000 0.00000 0.00000 22 2PY -0.10477 0.00000 -0.20712 0.13274 -0.11202 23 2PZ 0.06937 0.00000 0.15383 -0.07957 0.08546 24 3S 0.02478 0.00000 0.08068 -0.05684 -0.00682 25 3PX 0.00000 0.09550 0.00000 0.00000 0.00000 26 3PY -0.01034 0.00000 -0.08978 0.03203 -0.01619 27 3PZ 0.03984 0.00000 0.04247 -0.06124 0.04371 28 4 C 1S -0.03384 0.00000 0.05791 0.03790 0.04204 29 2S 0.04575 0.00000 -0.10236 -0.06568 0.02087 30 2PX 0.00000 0.12106 0.00000 0.00000 0.00000 31 2PY 0.10477 0.00000 -0.20712 -0.13274 0.11202 32 2PZ 0.06937 0.00000 -0.15383 -0.07957 0.08546 33 3S 0.02478 0.00000 -0.08068 -0.05684 -0.00682 34 3PX 0.00000 0.09550 0.00000 0.00000 0.00000 35 3PY 0.01034 0.00000 -0.08978 -0.03203 0.01619 36 3PZ 0.03984 0.00000 -0.04247 -0.06124 0.04371 37 5 C 1S 0.00664 0.00000 0.01211 -0.00345 0.00199 38 2S -0.01161 0.00000 -0.02607 0.00474 -0.03365 39 2PX 0.00000 -0.00081 0.00000 0.00000 0.00000 40 2PY 0.02556 0.00000 0.04256 -0.01193 0.03636 41 2PZ 0.00338 0.00000 0.00881 -0.00197 0.00617 42 3S -0.03839 0.00000 -0.02886 0.02521 -0.05723 43 3PX 0.00000 -0.01366 0.00000 0.00000 0.00000 44 3PY 0.03321 0.00000 0.03573 -0.02433 0.02982 45 3PZ 0.00190 0.00000 0.02045 0.00462 -0.00190 46 6 C 1S 0.00664 0.00000 -0.01211 -0.00345 0.00199 47 2S -0.01161 0.00000 0.02607 0.00474 -0.03365 48 2PX 0.00000 -0.00081 0.00000 0.00000 0.00000 49 2PY -0.02556 0.00000 0.04256 0.01193 -0.03636 50 2PZ 0.00338 0.00000 -0.00881 -0.00197 0.00617 51 3S -0.03839 0.00000 0.02886 0.02521 -0.05723 52 3PX 0.00000 -0.01366 0.00000 0.00000 0.00000 53 3PY -0.03321 0.00000 0.03573 0.02433 -0.02982 54 3PZ 0.00190 0.00000 -0.02045 0.00462 -0.00190 55 7 C 1S 0.00457 0.00000 0.00789 0.00231 0.00051 56 2S -0.01085 0.00000 -0.01405 -0.00492 0.00431 57 2PX 0.00000 -0.07952 0.00000 0.00000 0.00000 58 2PY 0.00887 0.00000 0.01129 0.01690 0.04769 59 2PZ 0.00982 0.00000 0.02619 -0.01226 0.02943 60 3S 0.00853 0.00000 -0.06144 -0.01157 0.01999 61 3PX 0.00000 -0.09014 0.00000 0.00000 0.00000 62 3PY -0.01300 0.00000 0.01125 0.01197 0.01659 63 3PZ 0.00665 0.00000 0.02695 -0.00995 0.01620 64 8 C 1S 0.00457 0.00000 -0.00789 0.00231 0.00051 65 2S -0.01085 0.00000 0.01405 -0.00492 0.00431 66 2PX 0.00000 -0.07952 0.00000 0.00000 0.00000 67 2PY -0.00887 0.00000 0.01129 -0.01690 -0.04769 68 2PZ 0.00982 0.00000 -0.02619 -0.01226 0.02943 69 3S 0.00853 0.00000 0.06144 -0.01157 0.01999 70 3PX 0.00000 -0.09014 0.00000 0.00000 0.00000 71 3PY 0.01300 0.00000 0.01125 -0.01197 -0.01659 72 3PZ 0.00665 0.00000 -0.02695 -0.00995 0.01620 73 9 C 1S 0.00629 0.00000 0.00369 0.01289 -0.00090 74 2S -0.01105 0.00000 -0.00924 -0.02577 -0.01946 75 2PX 0.00000 -0.01128 0.00000 0.00000 0.00000 76 2PY 0.01755 0.00000 0.01170 0.02817 -0.00360 77 2PZ 0.02061 0.00000 0.01124 0.03668 0.00289 78 3S -0.01445 0.00000 0.00746 -0.03427 -0.03325 79 3PX 0.00000 -0.02835 0.00000 0.00000 0.00000 80 3PY -0.01211 0.00000 0.01961 0.02207 -0.00446 81 3PZ 0.02955 0.00000 -0.02937 0.02641 0.00396 82 10 C 1S 0.00629 0.00000 -0.00369 0.01289 -0.00090 83 2S -0.01105 0.00000 0.00924 -0.02577 -0.01946 84 2PX 0.00000 -0.01128 0.00000 0.00000 0.00000 85 2PY -0.01755 0.00000 0.01170 -0.02817 0.00360 86 2PZ 0.02061 0.00000 -0.01124 0.03668 0.00289 87 3S -0.01445 0.00000 -0.00746 -0.03427 -0.03325 88 3PX 0.00000 -0.02835 0.00000 0.00000 0.00000 89 3PY 0.01211 0.00000 0.01961 -0.02207 0.00446 90 3PZ 0.02955 0.00000 0.02937 0.02641 0.00396 91 11 C 1S 0.00887 0.00000 0.00458 -0.01450 0.00963 92 2S -0.01743 0.00000 -0.00481 0.02902 -0.03820 93 2PX 0.00000 -0.04475 0.00000 0.00000 0.00000 94 2PY 0.00929 0.00000 -0.01988 -0.01180 0.02888 95 2PZ -0.02461 0.00000 -0.02726 0.03705 -0.06574 96 3S -0.02287 0.00000 -0.04018 0.05989 -0.04178 97 3PX 0.00000 -0.06387 0.00000 0.00000 0.00000 98 3PY 0.00397 0.00000 -0.01330 0.00347 0.01038 99 3PZ -0.01552 0.00000 -0.05083 0.02967 -0.03476 100 12 C 1S 0.00887 0.00000 -0.00458 -0.01450 0.00963 101 2S -0.01743 0.00000 0.00481 0.02902 -0.03820 102 2PX 0.00000 -0.04475 0.00000 0.00000 0.00000 103 2PY -0.00929 0.00000 -0.01988 0.01180 -0.02888 104 2PZ -0.02461 0.00000 0.02726 0.03705 -0.06574 105 3S -0.02287 0.00000 0.04018 0.05989 -0.04178 106 3PX 0.00000 -0.06387 0.00000 0.00000 0.00000 107 3PY -0.00397 0.00000 -0.01330 -0.00347 -0.01038 108 3PZ -0.01552 0.00000 0.05083 0.02967 -0.03476 109 13 C 1S -0.00445 0.00000 0.00043 -0.00853 0.01373 110 2S 0.00651 0.00000 0.00172 0.01558 0.00597 111 2PX 0.00000 -0.00894 0.00000 0.00000 0.00000 112 2PY -0.00199 0.00000 0.00192 -0.00404 0.05112 113 2PZ -0.01188 0.00000 0.00080 -0.02877 -0.01035 114 3S 0.00526 0.00000 -0.01923 0.04012 0.00232 115 3PX 0.00000 -0.00579 0.00000 0.00000 0.00000 116 3PY -0.00261 0.00000 0.00798 -0.01049 0.02213 117 3PZ -0.00475 0.00000 0.01881 -0.02153 -0.00714 118 14 C 1S -0.00445 0.00000 -0.00043 -0.00853 0.01373 119 2S 0.00651 0.00000 -0.00172 0.01558 0.00597 120 2PX 0.00000 -0.00894 0.00000 0.00000 0.00000 121 2PY 0.00199 0.00000 0.00192 0.00404 -0.05112 122 2PZ -0.01188 0.00000 -0.00080 -0.02877 -0.01035 123 3S 0.00526 0.00000 0.01923 0.04012 0.00232 124 3PX 0.00000 -0.00579 0.00000 0.00000 0.00000 125 3PY 0.00261 0.00000 0.00798 0.01049 -0.02213 126 3PZ -0.00475 0.00000 -0.01881 -0.02153 -0.00714 127 15 H 1S 0.01403 0.00000 0.03072 -0.01222 0.00919 128 2S 0.01215 0.00000 0.04416 -0.01173 0.01331 129 16 H 1S 0.01403 0.00000 -0.03072 -0.01222 0.00919 130 2S 0.01215 0.00000 -0.04416 -0.01173 0.01331 131 17 H 1S 0.00135 0.00000 0.00439 0.00179 0.03943 132 2S 0.00448 0.00000 0.00298 -0.00012 0.02652 133 18 H 1S 0.00135 0.00000 -0.00439 0.00179 0.03943 134 2S 0.00448 0.00000 -0.00298 -0.00012 0.02652 135 19 H 1S 0.01273 0.00000 0.01783 -0.02055 0.03145 136 2S 0.01485 0.00000 0.01873 -0.03196 0.03068 137 20 H 1S 0.01273 0.00000 -0.01783 -0.02055 0.03145 138 2S 0.01485 0.00000 -0.01873 -0.03196 0.03068 139 21 H 1S -0.00438 0.00000 0.00132 -0.01056 -0.02290 140 2S -0.00664 0.00000 0.00014 -0.01808 -0.01595 141 22 H 1S -0.00438 0.00000 -0.00132 -0.01056 -0.02290 142 2S -0.00664 0.00000 -0.00014 -0.01808 -0.01595 16 17 18 19 20 16 3PX 0.21218 17 3PY 0.00000 0.19125 18 3PZ 0.00000 0.00000 0.18476 19 3 C 1S 0.00000 -0.01672 0.00597 2.05125 20 2S 0.00000 0.06675 -0.01985 -0.01660 0.24310 21 2PX 0.09650 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.16591 0.09311 0.00045 -0.00594 23 2PZ 0.00000 0.07176 -0.10153 -0.00386 0.01196 24 3S 0.00000 0.03304 0.00552 -0.24386 0.21358 25 3PX 0.07747 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.07435 -0.00893 0.01239 -0.00492 27 3PZ 0.00000 -0.00968 -0.08735 0.00905 -0.03669 28 4 C 1S 0.00000 0.01672 0.00597 -0.00444 0.00912 29 2S 0.00000 -0.06675 -0.01985 0.00912 -0.01841 30 2PX 0.09650 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.16591 -0.09311 0.01405 -0.02874 32 2PZ 0.00000 -0.07176 -0.10153 -0.00302 0.00575 33 3S 0.00000 -0.03304 0.00552 -0.00426 -0.00121 34 3PX 0.07747 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.07435 0.00893 0.00824 -0.01240 36 3PZ 0.00000 0.00968 -0.08735 -0.01990 0.02483 37 5 C 1S 0.00000 0.00897 0.00996 0.01763 -0.03958 38 2S 0.00000 -0.03768 -0.01426 -0.03801 0.05240 39 2PX -0.01401 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.03986 -0.03349 0.06780 -0.11549 41 2PZ 0.00000 0.03386 0.01676 0.04240 -0.06963 42 3S 0.00000 -0.01646 0.01615 -0.00382 0.06521 43 3PX -0.02295 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.01427 -0.05129 0.01387 -0.05863 45 3PZ 0.00000 0.03216 0.00925 -0.00213 -0.00145 46 6 C 1S 0.00000 -0.00897 0.00996 0.00140 -0.00376 47 2S 0.00000 0.03768 -0.01426 -0.00480 0.00745 48 2PX -0.01401 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.03986 0.03349 -0.00683 0.01240 50 2PZ 0.00000 -0.03386 0.01676 0.00303 -0.00706 51 3S 0.00000 0.01646 0.01615 0.01214 -0.00676 52 3PX -0.02295 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.01427 0.05129 0.00633 -0.00077 54 3PZ 0.00000 -0.03216 0.00925 0.00919 -0.01270 55 7 C 1S 0.00000 0.00351 -0.00394 -0.00356 0.00622 56 2S 0.00000 0.01856 0.01464 0.00555 -0.00745 57 2PX -0.08505 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00357 0.01978 -0.00462 0.00943 59 2PZ 0.00000 0.02064 -0.01252 -0.01387 0.02617 60 3S 0.00000 -0.02212 -0.00197 0.01586 -0.04601 61 3PX -0.09202 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00974 0.03239 -0.00841 0.02814 63 3PZ 0.00000 0.02681 -0.01256 -0.01769 0.03314 64 8 C 1S 0.00000 -0.00351 -0.00394 0.00035 -0.00075 65 2S 0.00000 -0.01856 0.01464 0.00000 -0.00041 66 2PX -0.08505 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 -0.00357 -0.01978 -0.00102 0.00033 68 2PZ 0.00000 -0.02064 -0.01252 0.00033 -0.00012 69 3S 0.00000 0.02212 -0.00197 -0.02017 0.02204 70 3PX -0.09202 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00974 -0.03239 -0.00787 0.00756 72 3PZ 0.00000 -0.02681 -0.01256 0.00326 -0.00405 73 9 C 1S 0.00000 0.02190 -0.00539 -0.00198 0.00399 74 2S 0.00000 -0.04435 -0.00789 0.00399 -0.01008 75 2PX -0.02279 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.06918 -0.01009 -0.00013 0.00162 77 2PZ 0.00000 0.00289 -0.00172 -0.00684 0.01147 78 3S 0.00000 -0.01829 -0.02075 -0.00701 0.02044 79 3PX -0.03427 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.03848 0.02563 0.00610 -0.00128 81 3PZ 0.00000 -0.04359 -0.01535 0.00657 -0.02423 82 10 C 1S 0.00000 -0.02190 -0.00539 0.00101 -0.00394 83 2S 0.00000 0.04435 -0.00789 -0.00394 0.00715 84 2PX -0.02279 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.06918 0.01009 -0.00530 0.01236 86 2PZ 0.00000 -0.00289 -0.00172 0.00600 -0.01008 87 3S 0.00000 0.01829 -0.02075 0.00990 -0.01082 88 3PX -0.03427 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.03848 -0.02563 -0.00953 0.01252 90 3PZ 0.00000 0.04359 -0.01535 -0.01504 0.01606 91 11 C 1S 0.00000 -0.01292 -0.03129 0.01343 -0.02976 92 2S 0.00000 0.00903 0.02094 -0.02841 0.04147 93 2PX -0.04914 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00758 0.08202 -0.02856 0.04544 95 2PZ 0.00000 0.00348 0.04968 -0.06150 0.10394 96 3S 0.00000 -0.01758 0.03086 0.00941 0.02553 97 3PX -0.06402 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.01253 0.04255 0.00196 -0.00424 99 3PZ 0.00000 -0.02867 0.02099 -0.00815 0.03695 100 12 C 1S 0.00000 0.01292 -0.03129 -0.00494 0.00902 101 2S 0.00000 -0.00903 0.02094 0.00908 -0.01577 102 2PX -0.04914 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00758 -0.08202 0.01231 -0.01942 104 2PZ 0.00000 -0.00348 0.04968 0.00966 -0.01850 105 3S 0.00000 0.01758 0.03086 0.01052 -0.03101 106 3PX -0.06402 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.01253 -0.04255 0.01463 -0.02644 108 3PZ 0.00000 0.02867 0.02099 0.00528 -0.01629 109 13 C 1S 0.00000 -0.01536 0.00718 -0.00075 0.00102 110 2S 0.00000 0.01260 0.01473 0.00094 -0.00158 111 2PX -0.01612 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 -0.00024 0.05152 -0.00061 0.00094 113 2PZ 0.00000 -0.03055 -0.02278 -0.00310 0.00416 114 3S 0.00000 -0.00649 0.02798 0.01030 -0.01439 115 3PX -0.01095 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.01358 0.01854 -0.00344 0.00458 117 3PZ 0.00000 0.00375 -0.01915 -0.00758 0.01134 118 14 C 1S 0.00000 0.01536 0.00718 0.00014 0.00091 119 2S 0.00000 -0.01260 0.01473 0.00029 -0.00179 120 2PX -0.01612 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.00024 -0.05152 -0.00061 0.00094 122 2PZ 0.00000 0.03055 -0.02278 0.00106 0.00024 123 3S 0.00000 0.00649 0.02798 -0.00121 0.00699 124 3PX -0.01095 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.01358 -0.01854 -0.00248 0.00406 126 3PZ 0.00000 -0.00375 -0.01915 0.00390 -0.00817 127 15 H 1S 0.00000 0.00999 -0.04050 0.01032 -0.02110 128 2S 0.00000 0.02917 -0.02350 0.01035 -0.01457 129 16 H 1S 0.00000 -0.00999 -0.04050 0.00299 -0.00415 130 2S 0.00000 -0.02917 -0.02350 0.00631 -0.00812 131 17 H 1S 0.00000 0.00593 0.01580 -0.00654 0.01299 132 2S 0.00000 -0.00739 0.00375 -0.00380 0.00623 133 18 H 1S 0.00000 -0.00593 0.01580 -0.00095 0.00221 134 2S 0.00000 0.00739 0.00375 -0.00265 0.00472 135 19 H 1S 0.00000 0.00716 0.00950 0.00943 -0.01862 136 2S 0.00000 0.00565 -0.00635 0.00955 -0.01454 137 20 H 1S 0.00000 -0.00716 0.00950 -0.00827 0.01424 138 2S 0.00000 -0.00565 -0.00635 -0.00701 0.01152 139 21 H 1S 0.00000 -0.00945 -0.02505 -0.00158 0.00211 140 2S 0.00000 -0.00819 -0.02086 -0.00168 0.00253 141 22 H 1S 0.00000 0.00945 -0.02505 0.00056 -0.00034 142 2S 0.00000 0.00819 -0.02086 -0.00027 0.00157 21 22 23 24 25 21 2PX 0.26095 22 2PY 0.00000 0.39170 23 2PZ 0.00000 -0.00024 0.35727 24 3S 0.00000 0.02884 -0.00509 0.25306 25 3PX 0.23083 0.00000 0.00000 0.00000 0.20927 26 3PY 0.00000 0.15326 0.04703 -0.00129 0.00000 27 3PZ 0.00000 0.02906 0.21860 -0.03096 0.00000 28 4 C 1S 0.00000 -0.01405 -0.00302 -0.00426 0.00000 29 2S 0.00000 0.02874 0.00575 -0.00121 0.00000 30 2PX -0.00702 0.00000 0.00000 0.00000 -0.02098 31 2PY 0.00000 0.05201 -0.00786 -0.04051 0.00000 32 2PZ 0.00000 0.00786 -0.02765 0.00007 0.00000 33 3S 0.00000 0.04051 0.00007 0.01776 0.00000 34 3PX -0.02098 0.00000 0.00000 0.00000 -0.02809 35 3PY 0.00000 0.04533 -0.04239 -0.00519 0.00000 36 3PZ 0.00000 -0.03418 0.00251 -0.00030 0.00000 37 5 C 1S 0.00000 -0.06840 -0.03215 0.02806 0.00000 38 2S 0.00000 0.11854 0.05617 0.04760 0.00000 39 2PX 0.19910 0.00000 0.00000 0.00000 0.17902 40 2PY 0.00000 -0.21482 -0.10702 -0.11440 0.00000 41 2PZ 0.00000 -0.14052 -0.04285 -0.10309 0.00000 42 3S 0.00000 0.10433 -0.01397 0.03766 0.00000 43 3PX 0.18172 0.00000 0.00000 0.00000 0.16671 44 3PY 0.00000 -0.09937 0.00847 -0.04662 0.00000 45 3PZ 0.00000 -0.06188 -0.01783 -0.02157 0.00000 46 6 C 1S 0.00000 0.00655 -0.00159 -0.00308 0.00000 47 2S 0.00000 -0.01337 0.00481 0.00440 0.00000 48 2PX -0.03224 0.00000 0.00000 0.00000 -0.03327 49 2PY 0.00000 -0.02403 0.00839 0.03854 0.00000 50 2PZ 0.00000 0.01213 -0.00297 0.00028 0.00000 51 3S 0.00000 0.00582 -0.01355 0.00006 0.00000 52 3PX -0.03717 0.00000 0.00000 0.00000 -0.03565 53 3PY 0.00000 -0.00614 -0.00509 0.02135 0.00000 54 3PZ 0.00000 0.02515 0.00503 -0.00464 0.00000 55 7 C 1S 0.00000 0.00725 0.00816 0.00196 0.00000 56 2S 0.00000 -0.01419 -0.01813 -0.04042 0.00000 57 2PX -0.01197 0.00000 0.00000 0.00000 -0.02454 58 2PY 0.00000 0.01280 0.00832 0.01475 0.00000 59 2PZ 0.00000 0.02940 0.03039 0.04488 0.00000 60 3S 0.00000 -0.00711 -0.00995 -0.06260 0.00000 61 3PX -0.03154 0.00000 0.00000 0.00000 -0.04075 62 3PY 0.00000 0.01924 -0.01942 0.02251 0.00000 63 3PZ 0.00000 0.01796 0.03169 0.03131 0.00000 64 8 C 1S 0.00000 0.00170 -0.00193 0.00154 0.00000 65 2S 0.00000 -0.00135 0.00288 0.01266 0.00000 66 2PX -0.01007 0.00000 0.00000 0.00000 -0.00948 67 2PY 0.00000 -0.00233 0.00267 0.00783 0.00000 68 2PZ 0.00000 0.00456 -0.00540 0.00021 0.00000 69 3S 0.00000 -0.04374 0.01886 0.02317 0.00000 70 3PX -0.00353 0.00000 0.00000 0.00000 -0.00246 71 3PY 0.00000 -0.01192 0.00795 0.00103 0.00000 72 3PZ 0.00000 0.01250 0.00200 0.00019 0.00000 73 9 C 1S 0.00000 -0.00013 0.00684 -0.00701 0.00000 74 2S 0.00000 0.00162 -0.01147 0.02044 0.00000 75 2PX -0.09441 0.00000 0.00000 0.00000 -0.10306 76 2PY 0.00000 -0.02481 0.00678 -0.02606 0.00000 77 2PZ 0.00000 -0.00678 0.02328 0.04649 0.00000 78 3S 0.00000 -0.02606 -0.04649 0.04406 0.00000 79 3PX -0.10306 0.00000 0.00000 0.00000 -0.10959 80 3PY 0.00000 -0.00913 -0.00739 -0.01119 0.00000 81 3PZ 0.00000 0.01115 0.02169 0.00547 0.00000 82 10 C 1S 0.00000 0.00530 -0.00600 0.00990 0.00000 83 2S 0.00000 -0.01236 0.01008 -0.01082 0.00000 84 2PX 0.01024 0.00000 0.00000 0.00000 0.00834 85 2PY 0.00000 -0.02138 0.01944 -0.00911 0.00000 86 2PZ 0.00000 0.01944 -0.01697 -0.02709 0.00000 87 3S 0.00000 0.00911 0.02709 -0.02458 0.00000 88 3PX 0.00834 0.00000 0.00000 0.00000 0.00707 89 3PY 0.00000 -0.02543 0.03388 -0.00143 0.00000 90 3PZ 0.00000 -0.02354 -0.00306 -0.00836 0.00000 91 11 C 1S 0.00000 0.00970 0.06295 0.03248 0.00000 92 2S 0.00000 -0.01765 -0.10639 0.01094 0.00000 93 2PX 0.05516 0.00000 0.00000 0.00000 0.02876 94 2PY 0.00000 -0.01005 -0.11386 0.09860 0.00000 95 2PZ 0.00000 -0.04177 -0.24048 0.10068 0.00000 96 3S 0.00000 0.01867 -0.12086 -0.00897 0.00000 97 3PX 0.02778 0.00000 0.00000 0.00000 0.00649 98 3PY 0.00000 -0.00072 -0.04334 0.02166 0.00000 99 3PZ 0.00000 0.01251 -0.12307 0.03638 0.00000 100 12 C 1S 0.00000 -0.01168 -0.00805 -0.00094 0.00000 101 2S 0.00000 0.02593 0.01429 -0.03266 0.00000 102 2PX -0.02026 0.00000 0.00000 0.00000 -0.04267 103 2PY 0.00000 0.01716 0.03981 -0.08296 0.00000 104 2PZ 0.00000 0.02664 -0.00014 -0.01889 0.00000 105 3S 0.00000 0.02290 0.04770 -0.04511 0.00000 106 3PX -0.03784 0.00000 0.00000 0.00000 -0.05619 107 3PY 0.00000 0.01846 0.04491 -0.04757 0.00000 108 3PZ 0.00000 -0.00567 0.02787 -0.02386 0.00000 109 13 C 1S 0.00000 -0.00175 0.00199 0.01137 0.00000 110 2S 0.00000 0.00184 -0.00211 -0.00917 0.00000 111 2PX 0.03861 0.00000 0.00000 0.00000 0.04945 112 2PY 0.00000 -0.00308 0.00255 0.00537 0.00000 113 2PZ 0.00000 -0.00763 0.00693 0.02622 0.00000 114 3S 0.00000 0.02472 -0.01958 -0.01994 0.00000 115 3PX 0.04824 0.00000 0.00000 0.00000 0.05901 116 3PY 0.00000 -0.00845 0.00092 -0.00115 0.00000 117 3PZ 0.00000 -0.01801 0.01656 0.02045 0.00000 118 14 C 1S 0.00000 0.00023 -0.00021 -0.01930 0.00000 119 2S 0.00000 0.00108 -0.00092 0.01786 0.00000 120 2PX -0.00047 0.00000 0.00000 0.00000 0.00927 121 2PY 0.00000 -0.00290 0.00244 0.00815 0.00000 122 2PZ 0.00000 0.00129 -0.00363 -0.04093 0.00000 123 3S 0.00000 -0.00574 -0.00139 0.02404 0.00000 124 3PX 0.00492 0.00000 0.00000 0.00000 0.01551 125 3PY 0.00000 -0.00271 0.00051 0.00158 0.00000 126 3PZ 0.00000 0.01082 -0.00660 -0.02464 0.00000 127 15 H 1S 0.00000 -0.04519 -0.00553 -0.01736 0.00000 128 2S 0.00000 -0.06531 -0.01023 -0.01501 0.00000 129 16 H 1S 0.00000 0.01120 -0.00620 -0.02333 0.00000 130 2S 0.00000 0.02125 -0.01077 -0.01721 0.00000 131 17 H 1S 0.00000 0.02428 0.01321 0.00727 0.00000 132 2S 0.00000 0.02683 0.02334 0.01003 0.00000 133 18 H 1S 0.00000 -0.00268 0.00046 0.00442 0.00000 134 2S 0.00000 -0.00722 0.00180 0.00158 0.00000 135 19 H 1S 0.00000 -0.00492 0.04418 -0.01484 0.00000 136 2S 0.00000 -0.00786 0.05480 -0.00794 0.00000 137 20 H 1S 0.00000 -0.01325 -0.02414 0.03007 0.00000 138 2S 0.00000 -0.02132 -0.02229 0.02289 0.00000 139 21 H 1S 0.00000 -0.00406 0.00379 0.01082 0.00000 140 2S 0.00000 -0.00535 0.00393 0.01024 0.00000 141 22 H 1S 0.00000 0.00138 -0.00199 -0.01136 0.00000 142 2S 0.00000 0.00053 0.00047 -0.00967 0.00000 26 27 28 29 30 26 3PY 0.08792 27 3PZ 0.05170 0.17267 28 4 C 1S -0.00824 -0.01990 2.05125 29 2S 0.01240 0.02483 -0.01660 0.24310 30 2PX 0.00000 0.00000 0.00000 0.00000 0.26095 31 2PY 0.04533 0.03418 -0.00045 0.00594 0.00000 32 2PZ 0.04239 0.00251 -0.00386 0.01196 0.00000 33 3S 0.00519 -0.00030 -0.24386 0.21358 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.23083 35 3PY 0.01184 -0.01642 -0.01239 0.00492 0.00000 36 3PZ 0.01642 -0.00348 0.00905 -0.03669 0.00000 37 5 C 1S -0.01111 0.00310 0.00140 -0.00376 0.00000 38 2S 0.05110 0.04753 -0.00480 0.00745 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.03224 40 2PY -0.09605 -0.02406 0.00683 -0.01240 0.00000 41 2PZ -0.07050 -0.07608 0.00303 -0.00706 0.00000 42 3S 0.02335 -0.01709 0.01214 -0.00676 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.03717 44 3PY -0.02960 0.04710 -0.00633 0.00077 0.00000 45 3PZ -0.02926 -0.04554 0.00919 -0.01270 0.00000 46 6 C 1S -0.00531 -0.00222 0.01763 -0.03958 0.00000 47 2S -0.00081 -0.00213 -0.03801 0.05240 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.19910 49 2PY -0.01994 0.00596 -0.06780 0.11549 0.00000 50 2PZ -0.00164 0.01148 0.04240 -0.06963 0.00000 51 3S -0.00027 -0.00426 -0.00382 0.06521 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.18172 53 3PY -0.01915 -0.00012 -0.01387 0.05863 0.00000 54 3PZ 0.00965 0.01775 -0.00213 -0.00145 0.00000 55 7 C 1S 0.00149 0.00799 0.00035 -0.00075 0.00000 56 2S -0.01457 -0.04302 0.00000 -0.00041 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.01007 58 2PY 0.01348 -0.00746 0.00102 -0.00033 0.00000 59 2PZ 0.02363 0.04139 0.00033 -0.00012 0.00000 60 3S 0.00111 -0.01866 -0.02017 0.02204 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.00353 62 3PY 0.00227 -0.03481 0.00787 -0.00756 0.00000 63 3PZ 0.01649 0.02089 0.00326 -0.00405 0.00000 64 8 C 1S 0.00372 -0.00098 -0.00356 0.00622 0.00000 65 2S -0.00815 0.01076 0.00555 -0.00745 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 -0.01197 67 2PY -0.00249 0.00895 0.00462 -0.00943 0.00000 68 2PZ 0.00854 -0.00227 -0.01387 0.02617 0.00000 69 3S -0.01859 0.00943 0.01586 -0.04601 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.03154 71 3PY 0.00505 0.00620 0.00841 -0.02814 0.00000 72 3PZ 0.01245 0.00982 -0.01769 0.03314 0.00000 73 9 C 1S 0.00610 -0.00657 0.00101 -0.00394 0.00000 74 2S -0.00128 0.02423 -0.00394 0.00715 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.01024 76 2PY -0.00913 -0.01115 0.00530 -0.01236 0.00000 77 2PZ 0.00739 0.02169 0.00600 -0.01008 0.00000 78 3S -0.01119 -0.00547 0.00990 -0.01082 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00834 80 3PY -0.02008 -0.01874 0.00953 -0.01252 0.00000 81 3PZ 0.01874 0.04025 -0.01504 0.01606 0.00000 82 10 C 1S 0.00953 0.01504 -0.00198 0.00399 0.00000 83 2S -0.01252 -0.01606 0.00399 -0.01008 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.09441 85 2PY -0.02543 -0.02354 0.00013 -0.00162 0.00000 86 2PZ 0.03388 -0.00306 -0.00684 0.01147 0.00000 87 3S 0.00143 0.00836 -0.00701 0.02044 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.10306 89 3PY -0.00554 0.00944 -0.00610 0.00128 0.00000 90 3PZ 0.00944 -0.01232 0.00657 -0.02423 0.00000 91 11 C 1S 0.01311 0.02831 -0.00494 0.00902 0.00000 92 2S -0.03376 -0.06991 0.00908 -0.01577 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.02026 94 2PY -0.07039 -0.10415 -0.01231 0.01942 0.00000 95 2PZ -0.02471 -0.17212 0.00966 -0.01850 0.00000 96 3S -0.01466 -0.06724 0.01052 -0.03101 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.03784 98 3PY -0.03454 -0.03362 -0.01463 0.02644 0.00000 99 3PZ 0.01355 -0.07479 0.00528 -0.01629 0.00000 100 12 C 1S 0.00273 -0.00737 0.01343 -0.02976 0.00000 101 2S 0.02094 0.02778 -0.02841 0.04147 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.05516 103 2PY 0.04822 0.05086 0.02856 -0.04544 0.00000 104 2PZ -0.01640 0.00030 -0.06150 0.10394 0.00000 105 3S 0.01897 0.04321 0.00941 0.02553 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.02778 107 3PY 0.02622 0.04563 -0.00196 0.00424 0.00000 108 3PZ -0.01827 0.01087 -0.00815 0.03695 0.00000 109 13 C 1S -0.00534 0.00371 0.00014 0.00091 0.00000 110 2S -0.00189 -0.00908 0.00029 -0.00179 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.00047 112 2PY -0.01867 -0.00449 0.00061 -0.00094 0.00000 113 2PZ -0.01380 0.01532 0.00106 0.00024 0.00000 114 3S 0.00816 -0.01274 -0.00121 0.00699 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00492 116 3PY -0.01030 -0.00667 0.00248 -0.00406 0.00000 117 3PZ -0.01383 0.00906 0.00390 -0.00817 0.00000 118 14 C 1S -0.00445 -0.01236 -0.00075 0.00102 0.00000 119 2S 0.00354 0.01021 0.00094 -0.00158 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.03861 121 2PY 0.01950 0.01399 0.00061 -0.00094 0.00000 122 2PZ 0.00334 -0.01832 -0.00310 0.00416 0.00000 123 3S -0.00416 -0.00104 0.01030 -0.01439 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.04824 125 3PY 0.00988 0.00020 0.00344 -0.00458 0.00000 126 3PZ 0.01168 -0.00193 -0.00758 0.01134 0.00000 127 15 H 1S -0.01703 0.04142 0.00299 -0.00415 0.00000 128 2S -0.02827 0.01542 0.00631 -0.00812 0.00000 129 16 H 1S 0.01794 -0.00691 0.01032 -0.02110 0.00000 130 2S 0.01647 -0.00372 0.01035 -0.01457 0.00000 131 17 H 1S 0.01571 -0.00699 -0.00095 0.00221 0.00000 132 2S 0.01924 0.01448 -0.00265 0.00472 0.00000 133 18 H 1S -0.00373 -0.00219 -0.00654 0.01299 0.00000 134 2S -0.00284 -0.00523 -0.00380 0.00623 0.00000 135 19 H 1S -0.03625 0.02479 -0.00827 0.01424 0.00000 136 2S -0.01909 0.03365 -0.00701 0.01152 0.00000 137 20 H 1S -0.00032 -0.01554 0.00943 -0.01862 0.00000 138 2S -0.00648 -0.01656 0.00955 -0.01454 0.00000 139 21 H 1S -0.00334 0.00641 0.00056 -0.00034 0.00000 140 2S -0.00349 0.00599 -0.00027 0.00157 0.00000 141 22 H 1S 0.01195 -0.00028 -0.00158 0.00211 0.00000 142 2S 0.00667 -0.00139 -0.00168 0.00253 0.00000 31 32 33 34 35 31 2PY 0.39170 32 2PZ 0.00024 0.35727 33 3S -0.02884 -0.00509 0.25306 34 3PX 0.00000 0.00000 0.00000 0.20927 35 3PY 0.15326 -0.04703 0.00129 0.00000 0.08792 36 3PZ -0.02906 0.21860 -0.03096 0.00000 -0.05170 37 5 C 1S -0.00655 -0.00159 -0.00308 0.00000 0.00531 38 2S 0.01337 0.00481 0.00440 0.00000 0.00081 39 2PX 0.00000 0.00000 0.00000 -0.03327 0.00000 40 2PY -0.02403 -0.00839 -0.03854 0.00000 -0.01994 41 2PZ -0.01213 -0.00297 0.00028 0.00000 0.00164 42 3S -0.00582 -0.01355 0.00006 0.00000 0.00027 43 3PX 0.00000 0.00000 0.00000 -0.03565 0.00000 44 3PY -0.00614 0.00509 -0.02135 0.00000 -0.01915 45 3PZ -0.02515 0.00503 -0.00464 0.00000 -0.00965 46 6 C 1S 0.06840 -0.03215 0.02806 0.00000 0.01111 47 2S -0.11854 0.05617 0.04760 0.00000 -0.05110 48 2PX 0.00000 0.00000 0.00000 0.17902 0.00000 49 2PY -0.21482 0.10702 0.11440 0.00000 -0.09605 50 2PZ 0.14052 -0.04285 -0.10309 0.00000 0.07050 51 3S -0.10433 -0.01397 0.03766 0.00000 -0.02335 52 3PX 0.00000 0.00000 0.00000 0.16671 0.00000 53 3PY -0.09937 -0.00847 0.04662 0.00000 -0.02960 54 3PZ 0.06188 -0.01783 -0.02157 0.00000 0.02926 55 7 C 1S -0.00170 -0.00193 0.00154 0.00000 -0.00372 56 2S 0.00135 0.00288 0.01266 0.00000 0.00815 57 2PX 0.00000 0.00000 0.00000 -0.00948 0.00000 58 2PY -0.00233 -0.00267 -0.00783 0.00000 -0.00249 59 2PZ -0.00456 -0.00540 0.00021 0.00000 -0.00854 60 3S 0.04374 0.01886 0.02317 0.00000 0.01859 61 3PX 0.00000 0.00000 0.00000 -0.00246 0.00000 62 3PY -0.01192 -0.00795 -0.00103 0.00000 0.00505 63 3PZ -0.01250 0.00200 0.00019 0.00000 -0.01245 64 8 C 1S -0.00725 0.00816 0.00196 0.00000 -0.00149 65 2S 0.01419 -0.01813 -0.04042 0.00000 0.01457 66 2PX 0.00000 0.00000 0.00000 -0.02454 0.00000 67 2PY 0.01280 -0.00832 -0.01475 0.00000 0.01348 68 2PZ -0.02940 0.03039 0.04488 0.00000 -0.02363 69 3S 0.00711 -0.00995 -0.06260 0.00000 -0.00111 70 3PX 0.00000 0.00000 0.00000 -0.04075 0.00000 71 3PY 0.01924 0.01942 -0.02251 0.00000 0.00227 72 3PZ -0.01796 0.03169 0.03131 0.00000 -0.01649 73 9 C 1S -0.00530 -0.00600 0.00990 0.00000 -0.00953 74 2S 0.01236 0.01008 -0.01082 0.00000 0.01252 75 2PX 0.00000 0.00000 0.00000 0.00834 0.00000 76 2PY -0.02138 -0.01944 0.00911 0.00000 -0.02543 77 2PZ -0.01944 -0.01697 -0.02709 0.00000 -0.03388 78 3S -0.00911 0.02709 -0.02458 0.00000 -0.00143 79 3PX 0.00000 0.00000 0.00000 0.00707 0.00000 80 3PY -0.02543 -0.03388 0.00143 0.00000 -0.00554 81 3PZ 0.02354 -0.00306 -0.00836 0.00000 -0.00944 82 10 C 1S 0.00013 0.00684 -0.00701 0.00000 -0.00610 83 2S -0.00162 -0.01147 0.02044 0.00000 0.00128 84 2PX 0.00000 0.00000 0.00000 -0.10306 0.00000 85 2PY -0.02481 -0.00678 0.02606 0.00000 -0.00913 86 2PZ 0.00678 0.02328 0.04649 0.00000 -0.00739 87 3S 0.02606 -0.04649 0.04406 0.00000 0.01119 88 3PX 0.00000 0.00000 0.00000 -0.10959 0.00000 89 3PY -0.00913 0.00739 0.01119 0.00000 -0.02008 90 3PZ -0.01115 0.02169 0.00547 0.00000 -0.01874 91 11 C 1S 0.01168 -0.00805 -0.00094 0.00000 -0.00273 92 2S -0.02593 0.01429 -0.03266 0.00000 -0.02094 93 2PX 0.00000 0.00000 0.00000 -0.04267 0.00000 94 2PY 0.01716 -0.03981 0.08296 0.00000 0.04822 95 2PZ -0.02664 -0.00014 -0.01889 0.00000 0.01640 96 3S -0.02290 0.04770 -0.04511 0.00000 -0.01897 97 3PX 0.00000 0.00000 0.00000 -0.05619 0.00000 98 3PY 0.01846 -0.04491 0.04757 0.00000 0.02622 99 3PZ 0.00567 0.02787 -0.02386 0.00000 0.01827 100 12 C 1S -0.00970 0.06295 0.03248 0.00000 -0.01311 101 2S 0.01765 -0.10639 0.01094 0.00000 0.03376 102 2PX 0.00000 0.00000 0.00000 0.02876 0.00000 103 2PY -0.01005 0.11386 -0.09860 0.00000 -0.07039 104 2PZ 0.04177 -0.24048 0.10068 0.00000 0.02471 105 3S -0.01867 -0.12086 -0.00897 0.00000 0.01466 106 3PX 0.00000 0.00000 0.00000 0.00649 0.00000 107 3PY -0.00072 0.04334 -0.02166 0.00000 -0.03454 108 3PZ -0.01251 -0.12307 0.03638 0.00000 -0.01355 109 13 C 1S -0.00023 -0.00021 -0.01930 0.00000 0.00445 110 2S -0.00108 -0.00092 0.01786 0.00000 -0.00354 111 2PX 0.00000 0.00000 0.00000 0.00927 0.00000 112 2PY -0.00290 -0.00244 -0.00815 0.00000 0.01950 113 2PZ -0.00129 -0.00363 -0.04093 0.00000 -0.00334 114 3S 0.00574 -0.00139 0.02404 0.00000 0.00416 115 3PX 0.00000 0.00000 0.00000 0.01551 0.00000 116 3PY -0.00271 -0.00051 -0.00158 0.00000 0.00988 117 3PZ -0.01082 -0.00660 -0.02464 0.00000 -0.01168 118 14 C 1S 0.00175 0.00199 0.01137 0.00000 0.00534 119 2S -0.00184 -0.00211 -0.00917 0.00000 0.00189 120 2PX 0.00000 0.00000 0.00000 0.04945 0.00000 121 2PY -0.00308 -0.00255 -0.00537 0.00000 -0.01867 122 2PZ 0.00763 0.00693 0.02622 0.00000 0.01380 123 3S -0.02472 -0.01958 -0.01994 0.00000 -0.00816 124 3PX 0.00000 0.00000 0.00000 0.05901 0.00000 125 3PY -0.00845 -0.00092 0.00115 0.00000 -0.01030 126 3PZ 0.01801 0.01656 0.02045 0.00000 0.01383 127 15 H 1S -0.01120 -0.00620 -0.02333 0.00000 -0.01794 128 2S -0.02125 -0.01077 -0.01721 0.00000 -0.01647 129 16 H 1S 0.04519 -0.00553 -0.01736 0.00000 0.01703 130 2S 0.06531 -0.01023 -0.01501 0.00000 0.02827 131 17 H 1S 0.00268 0.00046 0.00442 0.00000 0.00373 132 2S 0.00722 0.00180 0.00158 0.00000 0.00284 133 18 H 1S -0.02428 0.01321 0.00727 0.00000 -0.01571 134 2S -0.02683 0.02334 0.01003 0.00000 -0.01924 135 19 H 1S 0.01325 -0.02414 0.03007 0.00000 0.00032 136 2S 0.02132 -0.02229 0.02289 0.00000 0.00648 137 20 H 1S 0.00492 0.04418 -0.01484 0.00000 0.03625 138 2S 0.00786 0.05480 -0.00794 0.00000 0.01909 139 21 H 1S -0.00138 -0.00199 -0.01136 0.00000 -0.01195 140 2S -0.00053 0.00047 -0.00967 0.00000 -0.00667 141 22 H 1S 0.00406 0.00379 0.01082 0.00000 0.00334 142 2S 0.00535 0.00393 0.01024 0.00000 0.00349 36 37 38 39 40 36 3PZ 0.17267 37 5 C 1S -0.00222 2.05078 38 2S -0.00213 -0.01561 0.23774 39 2PX 0.00000 0.00000 0.00000 0.25641 40 2PY -0.00596 -0.00070 -0.00514 0.00000 0.37341 41 2PZ 0.01148 0.00134 -0.00203 0.00000 0.00250 42 3S -0.00426 -0.24617 0.21862 0.00000 0.01626 43 3PX 0.00000 0.00000 0.00000 0.23737 0.00000 44 3PY 0.00012 0.01014 0.03363 0.00000 0.20207 45 3PZ 0.01775 -0.00866 -0.00488 0.00000 -0.03195 46 6 C 1S 0.00310 -0.00072 0.00111 0.00000 -0.00248 47 2S 0.04753 0.00111 -0.00249 0.00000 0.00392 48 2PX 0.00000 0.00000 0.00000 0.02226 0.00000 49 2PY 0.02406 0.00248 -0.00392 0.00000 0.00745 50 2PZ -0.07608 -0.00038 0.00050 0.00000 -0.00305 51 3S -0.01709 0.00631 -0.00228 0.00000 0.00858 52 3PX 0.00000 0.00000 0.00000 0.02603 0.00000 53 3PY -0.04710 0.00400 -0.00335 0.00000 0.00941 54 3PZ -0.04554 -0.00494 0.00693 0.00000 -0.00699 55 7 C 1S -0.00098 0.01476 -0.03311 0.00000 0.00263 56 2S 0.01076 -0.03311 0.04311 0.00000 -0.00591 57 2PX 0.00000 0.00000 0.00000 0.12571 0.00000 58 2PY -0.00895 0.00263 -0.00591 0.00000 0.00942 59 2PZ -0.00227 0.07043 -0.11949 0.00000 0.00522 60 3S 0.00943 0.01841 0.05439 0.00000 0.00298 61 3PX 0.00000 0.00000 0.00000 0.10352 0.00000 62 3PY -0.00620 -0.00071 -0.03400 0.00000 -0.02857 63 3PZ 0.00982 0.00803 -0.04523 0.00000 -0.01271 64 8 C 1S 0.00799 -0.00034 0.00071 0.00000 -0.00082 65 2S -0.04302 0.00071 -0.00089 0.00000 0.00107 66 2PX 0.00000 0.00000 0.00000 0.03755 0.00000 67 2PY 0.00746 0.00082 -0.00107 0.00000 0.00080 68 2PZ 0.04139 -0.00045 0.00141 0.00000 -0.00226 69 3S -0.01866 0.00151 -0.00766 0.00000 0.00989 70 3PX 0.00000 0.00000 0.00000 0.04673 0.00000 71 3PY 0.03481 -0.00120 -0.00156 0.00000 0.00125 72 3PZ 0.02089 -0.00280 0.00662 0.00000 -0.00594 73 9 C 1S 0.01504 -0.00356 0.00555 0.00000 -0.00462 74 2S -0.01606 0.00622 -0.00745 0.00000 0.00943 75 2PX 0.00000 0.00000 0.00000 -0.01197 0.00000 76 2PY 0.02354 0.00725 -0.01419 0.00000 0.01280 77 2PZ -0.00306 -0.00816 0.01813 0.00000 -0.00832 78 3S 0.00836 0.00196 -0.04042 0.00000 0.01475 79 3PX 0.00000 0.00000 0.00000 -0.02454 0.00000 80 3PY -0.00944 0.00149 -0.01457 0.00000 0.01348 81 3PZ -0.01232 -0.00799 0.04302 0.00000 0.00746 82 10 C 1S -0.00657 0.00035 0.00000 0.00000 0.00102 83 2S 0.02423 -0.00075 -0.00041 0.00000 -0.00033 84 2PX 0.00000 0.00000 0.00000 -0.01007 0.00000 85 2PY 0.01115 -0.00170 0.00135 0.00000 -0.00233 86 2PZ 0.02169 0.00193 -0.00288 0.00000 0.00267 87 3S -0.00547 0.00154 0.01266 0.00000 -0.00783 88 3PX 0.00000 0.00000 0.00000 -0.00948 0.00000 89 3PY 0.01874 -0.00372 0.00815 0.00000 -0.00249 90 3PZ 0.04025 0.00098 -0.01076 0.00000 0.00895 91 11 C 1S -0.00737 -0.00244 0.00697 0.00000 -0.00583 92 2S 0.02778 0.00547 -0.01239 0.00000 0.01149 93 2PX 0.00000 0.00000 0.00000 0.00149 0.00000 94 2PY -0.05086 0.00847 -0.01779 0.00000 0.01876 95 2PZ 0.00030 0.00915 -0.01946 0.00000 0.02630 96 3S 0.04321 0.00228 0.00474 0.00000 0.01017 97 3PX 0.00000 0.00000 0.00000 -0.01671 0.00000 98 3PY -0.04563 0.00808 -0.01377 0.00000 0.01981 99 3PZ 0.01087 -0.00093 0.00530 0.00000 0.00856 100 12 C 1S 0.02831 0.00174 -0.00371 0.00000 0.00591 101 2S -0.06991 -0.00475 0.00832 0.00000 -0.01246 102 2PX 0.00000 0.00000 0.00000 -0.05988 0.00000 103 2PY 0.10415 -0.00685 0.01261 0.00000 -0.01970 104 2PZ -0.17212 -0.00230 0.00297 0.00000 -0.00692 105 3S -0.06724 -0.00211 0.00202 0.00000 -0.01124 106 3PX 0.00000 0.00000 0.00000 -0.06648 0.00000 107 3PY 0.03362 -0.00218 0.00576 0.00000 -0.00997 108 3PZ -0.07479 0.00191 -0.00456 0.00000 0.00110 109 13 C 1S -0.01236 -0.00063 0.00085 0.00000 -0.00080 110 2S 0.01021 0.00100 -0.00202 0.00000 0.00119 111 2PX 0.00000 0.00000 0.00000 0.01266 0.00000 112 2PY -0.01399 0.00243 -0.00360 0.00000 0.00082 113 2PZ -0.01832 -0.00069 0.00106 0.00000 -0.00095 114 3S -0.00104 0.00556 -0.00576 0.00000 0.00262 115 3PX 0.00000 0.00000 0.00000 0.01981 0.00000 116 3PY -0.00020 0.00417 -0.00818 0.00000 0.00472 117 3PZ -0.00193 0.00010 -0.00082 0.00000 -0.00282 118 14 C 1S 0.00371 0.00138 -0.00509 0.00000 0.00137 119 2S -0.00908 -0.00315 0.00748 0.00000 -0.00155 120 2PX 0.00000 0.00000 0.00000 0.00234 0.00000 121 2PY 0.00449 -0.00473 0.00877 0.00000 -0.00160 122 2PZ 0.01532 0.00666 -0.01435 0.00000 0.00441 123 3S -0.01274 -0.00507 0.00376 0.00000 -0.01193 124 3PX 0.00000 0.00000 0.00000 0.00139 0.00000 125 3PY 0.00667 0.00245 -0.00249 0.00000 -0.00314 126 3PZ 0.00906 0.00299 -0.00322 0.00000 0.00630 127 15 H 1S -0.00691 -0.06434 0.10324 0.00000 0.22456 128 2S -0.00372 -0.00765 0.02440 0.00000 0.15064 129 16 H 1S 0.04142 -0.00149 0.00246 0.00000 -0.00431 130 2S 0.01542 -0.00217 0.00430 0.00000 -0.00727 131 17 H 1S -0.00219 0.01177 -0.02224 0.00000 -0.01441 132 2S -0.00523 0.01354 -0.01560 0.00000 -0.01221 133 18 H 1S -0.00699 -0.00053 0.00058 0.00000 -0.00029 134 2S 0.01448 -0.00065 0.00026 0.00000 0.00004 135 19 H 1S -0.01554 0.00208 -0.00422 0.00000 0.00525 136 2S -0.01656 -0.00157 0.00272 0.00000 0.00543 137 20 H 1S 0.02479 0.00301 -0.00454 0.00000 0.00836 138 2S 0.03365 0.00464 -0.00725 0.00000 0.01231 139 21 H 1S -0.00028 -0.00157 0.00230 0.00000 -0.00082 140 2S -0.00139 -0.00177 0.00270 0.00000 -0.00043 141 22 H 1S 0.00641 0.00007 -0.00052 0.00000 -0.00011 142 2S 0.00599 0.00035 -0.00188 0.00000 -0.00082 41 42 43 44 45 41 2PZ 0.35772 42 3S 0.02656 0.26393 43 3PX 0.00000 0.00000 0.22285 44 3PY -0.04690 0.01630 0.00000 0.14199 45 3PZ 0.16649 0.01502 0.00000 -0.04280 0.08779 46 6 C 1S -0.00038 0.00631 0.00000 -0.00400 -0.00494 47 2S 0.00050 -0.00228 0.00000 0.00335 0.00693 48 2PX 0.00000 0.00000 0.02603 0.00000 0.00000 49 2PY 0.00305 -0.00858 0.00000 0.00941 0.00699 50 2PZ -0.00149 -0.00167 0.00000 -0.00100 -0.00740 51 3S -0.00167 -0.00473 0.00000 0.00304 0.00044 52 3PX 0.00000 0.00000 0.02952 0.00000 0.00000 53 3PY 0.00100 -0.00304 0.00000 0.00461 -0.00101 54 3PZ -0.00740 0.00044 0.00000 0.00101 -0.00768 55 7 C 1S -0.07043 0.01841 0.00000 -0.00071 -0.00803 56 2S 0.11949 0.05439 0.00000 -0.03400 0.04523 57 2PX 0.00000 0.00000 0.10352 0.00000 0.00000 58 2PY -0.00522 0.00298 0.00000 -0.02857 0.01271 59 2PZ -0.27347 -0.14721 0.00000 0.01883 -0.13282 60 3S 0.14721 0.03733 0.00000 -0.01600 0.05128 61 3PX 0.00000 0.00000 0.08504 0.00000 0.00000 62 3PY -0.01883 -0.01600 0.00000 -0.05280 0.00194 63 3PZ -0.13282 -0.05128 0.00000 -0.00194 -0.05769 64 8 C 1S 0.00045 0.00151 0.00000 0.00120 0.00280 65 2S -0.00141 -0.00766 0.00000 0.00156 -0.00662 66 2PX 0.00000 0.00000 0.04673 0.00000 0.00000 67 2PY -0.00226 -0.00989 0.00000 0.00125 -0.00594 68 2PZ -0.00181 -0.00623 0.00000 -0.00062 -0.00255 69 3S 0.00623 -0.01305 0.00000 0.00801 0.00313 70 3PX 0.00000 0.00000 0.05531 0.00000 0.00000 71 3PY -0.00062 -0.00801 0.00000 0.00357 0.00130 72 3PZ -0.00255 -0.00313 0.00000 0.00130 -0.00230 73 9 C 1S 0.01387 0.01586 0.00000 -0.00841 0.01769 74 2S -0.02617 -0.04601 0.00000 0.02814 -0.03314 75 2PX 0.00000 0.00000 -0.03154 0.00000 0.00000 76 2PY -0.02940 -0.00711 0.00000 0.01924 -0.01796 77 2PZ 0.03039 0.00995 0.00000 0.01942 0.03169 78 3S -0.04488 -0.06260 0.00000 0.02251 -0.03131 79 3PX 0.00000 0.00000 -0.04075 0.00000 0.00000 80 3PY -0.02363 0.00111 0.00000 0.00227 -0.01649 81 3PZ 0.04139 0.01866 0.00000 0.03481 0.02089 82 10 C 1S -0.00033 -0.02017 0.00000 0.00787 -0.00326 83 2S 0.00012 0.02204 0.00000 -0.00756 0.00405 84 2PX 0.00000 0.00000 -0.00353 0.00000 0.00000 85 2PY 0.00456 0.04374 0.00000 -0.01192 0.01250 86 2PZ -0.00540 -0.01886 0.00000 0.00795 0.00200 87 3S -0.00021 0.02317 0.00000 -0.00103 -0.00019 88 3PX 0.00000 0.00000 -0.00246 0.00000 0.00000 89 3PY 0.00854 0.01859 0.00000 0.00505 0.01245 90 3PZ -0.00227 -0.00943 0.00000 0.00620 0.00982 91 11 C 1S -0.00903 -0.02331 0.00000 0.01835 -0.00638 92 2S 0.01713 0.03028 0.00000 -0.02551 0.01548 93 2PX 0.00000 0.00000 -0.00911 0.00000 0.00000 94 2PY 0.02447 0.01092 0.00000 -0.01828 0.00471 95 2PZ 0.02717 0.02596 0.00000 -0.02494 0.03244 96 3S 0.01660 0.04273 0.00000 -0.02245 0.01286 97 3PX 0.00000 0.00000 -0.02436 0.00000 0.00000 98 3PY 0.00837 -0.00213 0.00000 -0.00118 -0.00435 99 3PZ 0.00358 0.01755 0.00000 -0.00724 0.00980 100 12 C 1S 0.00450 -0.00642 0.00000 0.00301 0.00220 101 2S -0.00886 0.00273 0.00000 -0.00178 -0.00602 102 2PX 0.00000 0.00000 -0.06828 0.00000 0.00000 103 2PY -0.01727 0.01349 0.00000 -0.00529 0.00143 104 2PZ -0.00147 0.01976 0.00000 -0.01426 -0.00927 105 3S -0.01291 -0.00475 0.00000 0.00277 -0.00609 106 3PX 0.00000 0.00000 -0.07349 0.00000 0.00000 107 3PY -0.01939 -0.00130 0.00000 0.00277 -0.00867 108 3PZ 0.00753 0.00774 0.00000 -0.00529 0.00107 109 13 C 1S 0.00192 0.00303 0.00000 -0.00047 0.00116 110 2S -0.00280 0.00260 0.00000 -0.00160 -0.00244 111 2PX 0.00000 0.00000 0.01693 0.00000 0.00000 112 2PY -0.00946 -0.00649 0.00000 -0.00376 -0.01825 113 2PZ -0.00034 -0.00016 0.00000 -0.00219 -0.00405 114 3S -0.01501 -0.00388 0.00000 -0.00319 -0.01058 115 3PX 0.00000 0.00000 0.02419 0.00000 0.00000 116 3PY -0.01389 -0.00488 0.00000 -0.00255 -0.01137 117 3PZ 0.00245 0.00282 0.00000 -0.00133 0.00234 118 14 C 1S -0.00831 0.01355 0.00000 -0.01438 -0.00172 119 2S 0.01347 -0.01181 0.00000 0.01449 0.00333 120 2PX 0.00000 0.00000 0.00023 0.00000 0.00000 121 2PY 0.01860 0.00054 0.00000 0.01483 0.02255 122 2PZ -0.02948 0.00446 0.00000 -0.01831 -0.01341 123 3S 0.02937 -0.00895 0.00000 0.00368 0.01421 124 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 125 3PY 0.00464 -0.00264 0.00000 0.00257 0.01169 126 3PZ -0.01984 -0.00201 0.00000 -0.00168 -0.01086 127 15 H 1S -0.11289 0.10255 0.00000 0.15706 -0.07445 128 2S -0.07056 0.02702 0.00000 0.09630 -0.04581 129 16 H 1S -0.00230 0.00366 0.00000 -0.00456 0.00000 130 2S -0.00325 0.00354 0.00000 -0.00559 -0.00367 131 17 H 1S -0.03754 -0.02534 0.00000 -0.03742 -0.01517 132 2S -0.04920 -0.02551 0.00000 -0.01663 -0.02078 133 18 H 1S 0.00141 0.00299 0.00000 -0.00041 0.00115 134 2S 0.00281 0.00562 0.00000 -0.00037 0.00438 135 19 H 1S 0.00734 0.00290 0.00000 -0.00173 -0.00727 136 2S -0.00124 -0.00175 0.00000 0.00787 -0.00928 137 20 H 1S 0.00639 -0.01483 0.00000 0.00829 0.00340 138 2S 0.00997 -0.01217 0.00000 0.00702 0.00471 139 21 H 1S 0.00495 0.00594 0.00000 -0.00021 0.00540 140 2S 0.00575 0.00535 0.00000 0.00008 0.00517 141 22 H 1S -0.00128 -0.00293 0.00000 0.00116 0.00353 142 2S -0.00485 -0.00002 0.00000 -0.00334 0.00048 46 47 48 49 50 46 6 C 1S 2.05078 47 2S -0.01561 0.23774 48 2PX 0.00000 0.00000 0.25641 49 2PY 0.00070 0.00514 0.00000 0.37341 50 2PZ 0.00134 -0.00203 0.00000 -0.00250 0.35772 51 3S -0.24617 0.21862 0.00000 -0.01626 0.02656 52 3PX 0.00000 0.00000 0.23737 0.00000 0.00000 53 3PY -0.01014 -0.03363 0.00000 0.20207 0.04690 54 3PZ -0.00866 -0.00488 0.00000 0.03195 0.16649 55 7 C 1S -0.00034 0.00071 0.00000 0.00082 0.00045 56 2S 0.00071 -0.00089 0.00000 -0.00107 -0.00141 57 2PX 0.00000 0.00000 0.03755 0.00000 0.00000 58 2PY -0.00082 0.00107 0.00000 0.00080 0.00226 59 2PZ -0.00045 0.00141 0.00000 0.00226 -0.00181 60 3S 0.00151 -0.00766 0.00000 -0.00989 0.00623 61 3PX 0.00000 0.00000 0.04673 0.00000 0.00000 62 3PY 0.00120 0.00156 0.00000 0.00125 0.00062 63 3PZ -0.00280 0.00662 0.00000 0.00594 -0.00255 64 8 C 1S 0.01476 -0.03311 0.00000 -0.00263 -0.07043 65 2S -0.03311 0.04311 0.00000 0.00591 0.11949 66 2PX 0.00000 0.00000 0.12571 0.00000 0.00000 67 2PY -0.00263 0.00591 0.00000 0.00942 0.00522 68 2PZ 0.07043 -0.11949 0.00000 -0.00522 -0.27347 69 3S 0.01841 0.05439 0.00000 -0.00298 0.14721 70 3PX 0.00000 0.00000 0.10352 0.00000 0.00000 71 3PY 0.00071 0.03400 0.00000 -0.02857 0.01883 72 3PZ 0.00803 -0.04523 0.00000 0.01271 -0.13282 73 9 C 1S 0.00035 0.00000 0.00000 -0.00102 -0.00033 74 2S -0.00075 -0.00041 0.00000 0.00033 0.00012 75 2PX 0.00000 0.00000 -0.01007 0.00000 0.00000 76 2PY 0.00170 -0.00135 0.00000 -0.00233 -0.00456 77 2PZ 0.00193 -0.00288 0.00000 -0.00267 -0.00540 78 3S 0.00154 0.01266 0.00000 0.00783 -0.00021 79 3PX 0.00000 0.00000 -0.00948 0.00000 0.00000 80 3PY 0.00372 -0.00815 0.00000 -0.00249 -0.00854 81 3PZ 0.00098 -0.01076 0.00000 -0.00895 -0.00227 82 10 C 1S -0.00356 0.00555 0.00000 0.00462 0.01387 83 2S 0.00622 -0.00745 0.00000 -0.00943 -0.02617 84 2PX 0.00000 0.00000 -0.01197 0.00000 0.00000 85 2PY -0.00725 0.01419 0.00000 0.01280 0.02940 86 2PZ -0.00816 0.01813 0.00000 0.00832 0.03039 87 3S 0.00196 -0.04042 0.00000 -0.01475 -0.04488 88 3PX 0.00000 0.00000 -0.02454 0.00000 0.00000 89 3PY -0.00149 0.01457 0.00000 0.01348 0.02363 90 3PZ -0.00799 0.04302 0.00000 -0.00746 0.04139 91 11 C 1S 0.00174 -0.00371 0.00000 -0.00591 0.00450 92 2S -0.00475 0.00832 0.00000 0.01246 -0.00886 93 2PX 0.00000 0.00000 -0.05988 0.00000 0.00000 94 2PY 0.00685 -0.01261 0.00000 -0.01970 0.01727 95 2PZ -0.00230 0.00297 0.00000 0.00692 -0.00147 96 3S -0.00211 0.00202 0.00000 0.01124 -0.01291 97 3PX 0.00000 0.00000 -0.06648 0.00000 0.00000 98 3PY 0.00218 -0.00576 0.00000 -0.00997 0.01939 99 3PZ 0.00191 -0.00456 0.00000 -0.00110 0.00753 100 12 C 1S -0.00244 0.00697 0.00000 0.00583 -0.00903 101 2S 0.00547 -0.01239 0.00000 -0.01149 0.01713 102 2PX 0.00000 0.00000 0.00149 0.00000 0.00000 103 2PY -0.00847 0.01779 0.00000 0.01876 -0.02447 104 2PZ 0.00915 -0.01946 0.00000 -0.02630 0.02717 105 3S 0.00228 0.00474 0.00000 -0.01017 0.01660 106 3PX 0.00000 0.00000 -0.01671 0.00000 0.00000 107 3PY -0.00808 0.01377 0.00000 0.01981 -0.00837 108 3PZ -0.00093 0.00530 0.00000 -0.00856 0.00358 109 13 C 1S 0.00138 -0.00509 0.00000 -0.00137 -0.00831 110 2S -0.00315 0.00748 0.00000 0.00155 0.01347 111 2PX 0.00000 0.00000 0.00234 0.00000 0.00000 112 2PY 0.00473 -0.00877 0.00000 -0.00160 -0.01860 113 2PZ 0.00666 -0.01435 0.00000 -0.00441 -0.02948 114 3S -0.00507 0.00376 0.00000 0.01193 0.02937 115 3PX 0.00000 0.00000 0.00139 0.00000 0.00000 116 3PY -0.00245 0.00249 0.00000 -0.00314 -0.00464 117 3PZ 0.00299 -0.00322 0.00000 -0.00630 -0.01984 118 14 C 1S -0.00063 0.00085 0.00000 0.00080 0.00192 119 2S 0.00100 -0.00202 0.00000 -0.00119 -0.00280 120 2PX 0.00000 0.00000 0.01266 0.00000 0.00000 121 2PY -0.00243 0.00360 0.00000 0.00082 0.00946 122 2PZ -0.00069 0.00106 0.00000 0.00095 -0.00034 123 3S 0.00556 -0.00576 0.00000 -0.00262 -0.01501 124 3PX 0.00000 0.00000 0.01981 0.00000 0.00000 125 3PY -0.00417 0.00818 0.00000 0.00472 0.01389 126 3PZ 0.00010 -0.00082 0.00000 0.00282 0.00245 127 15 H 1S -0.00149 0.00246 0.00000 0.00431 -0.00230 128 2S -0.00217 0.00430 0.00000 0.00727 -0.00325 129 16 H 1S -0.06434 0.10324 0.00000 -0.22456 -0.11289 130 2S -0.00765 0.02440 0.00000 -0.15064 -0.07056 131 17 H 1S -0.00053 0.00058 0.00000 0.00029 0.00141 132 2S -0.00065 0.00026 0.00000 -0.00004 0.00281 133 18 H 1S 0.01177 -0.02224 0.00000 0.01441 -0.03754 134 2S 0.01354 -0.01560 0.00000 0.01221 -0.04920 135 19 H 1S 0.00301 -0.00454 0.00000 -0.00836 0.00639 136 2S 0.00464 -0.00725 0.00000 -0.01231 0.00997 137 20 H 1S 0.00208 -0.00422 0.00000 -0.00525 0.00734 138 2S -0.00157 0.00272 0.00000 -0.00543 -0.00124 139 21 H 1S 0.00007 -0.00052 0.00000 0.00011 -0.00128 140 2S 0.00035 -0.00188 0.00000 0.00082 -0.00485 141 22 H 1S -0.00157 0.00230 0.00000 0.00082 0.00495 142 2S -0.00177 0.00270 0.00000 0.00043 0.00575 51 52 53 54 55 51 3S 0.26393 52 3PX 0.00000 0.22285 53 3PY -0.01630 0.00000 0.14199 54 3PZ 0.01502 0.00000 0.04280 0.08779 55 7 C 1S 0.00151 0.00000 -0.00120 0.00280 2.05078 56 2S -0.00766 0.00000 -0.00156 -0.00662 -0.01561 57 2PX 0.00000 0.04673 0.00000 0.00000 0.00000 58 2PY 0.00989 0.00000 0.00125 0.00594 -0.00070 59 2PZ -0.00623 0.00000 0.00062 -0.00255 -0.00134 60 3S -0.01305 0.00000 -0.00801 0.00313 -0.24617 61 3PX 0.00000 0.05531 0.00000 0.00000 0.00000 62 3PY 0.00801 0.00000 0.00357 -0.00130 0.01014 63 3PZ -0.00313 0.00000 -0.00130 -0.00230 0.00866 64 8 C 1S 0.01841 0.00000 0.00071 -0.00803 -0.00072 65 2S 0.05439 0.00000 0.03400 0.04523 0.00111 66 2PX 0.00000 0.10352 0.00000 0.00000 0.00000 67 2PY -0.00298 0.00000 -0.02857 -0.01271 0.00248 68 2PZ -0.14721 0.00000 -0.01883 -0.13282 0.00038 69 3S 0.03733 0.00000 0.01600 0.05128 0.00631 70 3PX 0.00000 0.08504 0.00000 0.00000 0.00000 71 3PY 0.01600 0.00000 -0.05280 -0.00194 0.00400 72 3PZ -0.05128 0.00000 0.00194 -0.05769 0.00494 73 9 C 1S -0.02017 0.00000 -0.00787 -0.00326 0.01763 74 2S 0.02204 0.00000 0.00756 0.00405 -0.03958 75 2PX 0.00000 -0.00353 0.00000 0.00000 0.00000 76 2PY -0.04374 0.00000 -0.01192 -0.01250 -0.06840 77 2PZ -0.01886 0.00000 -0.00795 0.00200 0.03215 78 3S 0.02317 0.00000 0.00103 -0.00019 0.02806 79 3PX 0.00000 -0.00246 0.00000 0.00000 0.00000 80 3PY -0.01859 0.00000 0.00505 -0.01245 -0.01111 81 3PZ -0.00943 0.00000 -0.00620 0.00982 -0.00310 82 10 C 1S 0.01586 0.00000 0.00841 0.01769 0.00140 83 2S -0.04601 0.00000 -0.02814 -0.03314 -0.00376 84 2PX 0.00000 -0.03154 0.00000 0.00000 0.00000 85 2PY 0.00711 0.00000 0.01924 0.01796 -0.00655 86 2PZ 0.00995 0.00000 -0.01942 0.03169 0.00159 87 3S -0.06260 0.00000 -0.02251 -0.03131 -0.00308 88 3PX 0.00000 -0.04075 0.00000 0.00000 0.00000 89 3PY -0.00111 0.00000 0.00227 0.01649 0.00531 90 3PZ 0.01866 0.00000 -0.03481 0.02089 0.00222 91 11 C 1S -0.00642 0.00000 -0.00301 0.00220 0.00138 92 2S 0.00273 0.00000 0.00178 -0.00602 -0.00315 93 2PX 0.00000 -0.06828 0.00000 0.00000 0.00000 94 2PY -0.01349 0.00000 -0.00529 -0.00143 -0.00473 95 2PZ 0.01976 0.00000 0.01426 -0.00927 -0.00666 96 3S -0.00475 0.00000 -0.00277 -0.00609 -0.00507 97 3PX 0.00000 -0.07349 0.00000 0.00000 0.00000 98 3PY 0.00130 0.00000 0.00277 0.00867 0.00245 99 3PZ 0.00774 0.00000 0.00529 0.00107 -0.00299 100 12 C 1S -0.02331 0.00000 -0.01835 -0.00638 -0.00063 101 2S 0.03028 0.00000 0.02551 0.01548 0.00100 102 2PX 0.00000 -0.00911 0.00000 0.00000 0.00000 103 2PY -0.01092 0.00000 -0.01828 -0.00471 0.00243 104 2PZ 0.02596 0.00000 0.02494 0.03244 0.00069 105 3S 0.04273 0.00000 0.02245 0.01286 0.00556 106 3PX 0.00000 -0.02436 0.00000 0.00000 0.00000 107 3PY 0.00213 0.00000 -0.00118 0.00435 0.00417 108 3PZ 0.01755 0.00000 0.00724 0.00980 -0.00010 109 13 C 1S 0.01355 0.00000 0.01438 -0.00172 0.00174 110 2S -0.01181 0.00000 -0.01449 0.00333 -0.00475 111 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 112 2PY -0.00054 0.00000 0.01483 -0.02255 -0.00685 113 2PZ 0.00446 0.00000 0.01831 -0.01341 0.00230 114 3S -0.00895 0.00000 -0.00368 0.01421 -0.00211 115 3PX 0.00000 0.00113 0.00000 0.00000 0.00000 116 3PY 0.00264 0.00000 0.00257 -0.01169 -0.00218 117 3PZ -0.00201 0.00000 0.00168 -0.01086 -0.00191 118 14 C 1S 0.00303 0.00000 0.00047 0.00116 -0.00244 119 2S 0.00260 0.00000 0.00160 -0.00244 0.00547 120 2PX 0.00000 0.01693 0.00000 0.00000 0.00000 121 2PY 0.00649 0.00000 -0.00376 0.01825 0.00847 122 2PZ -0.00016 0.00000 0.00219 -0.00405 -0.00915 123 3S -0.00388 0.00000 0.00319 -0.01058 0.00228 124 3PX 0.00000 0.02419 0.00000 0.00000 0.00000 125 3PY 0.00488 0.00000 -0.00255 0.01137 0.00808 126 3PZ 0.00282 0.00000 0.00133 0.00234 0.00093 127 15 H 1S 0.00366 0.00000 0.00456 0.00000 0.01177 128 2S 0.00354 0.00000 0.00559 -0.00367 0.01354 129 16 H 1S 0.10255 0.00000 -0.15706 -0.07445 -0.00053 130 2S 0.02702 0.00000 -0.09630 -0.04581 -0.00065 131 17 H 1S 0.00299 0.00000 0.00041 0.00115 -0.06434 132 2S 0.00562 0.00000 0.00037 0.00438 -0.00765 133 18 H 1S -0.02534 0.00000 0.03742 -0.01517 -0.00149 134 2S -0.02551 0.00000 0.01663 -0.02078 -0.00217 135 19 H 1S -0.01483 0.00000 -0.00829 0.00340 0.00007 136 2S -0.01217 0.00000 -0.00702 0.00471 0.00035 137 20 H 1S 0.00290 0.00000 0.00173 -0.00727 -0.00157 138 2S -0.00175 0.00000 -0.00787 -0.00928 -0.00177 139 21 H 1S -0.00293 0.00000 -0.00116 0.00353 0.00301 140 2S -0.00002 0.00000 0.00334 0.00048 0.00464 141 22 H 1S 0.00594 0.00000 0.00021 0.00540 0.00208 142 2S 0.00535 0.00000 -0.00008 0.00517 -0.00157 56 57 58 59 60 56 2S 0.23774 57 2PX 0.00000 0.25641 58 2PY -0.00514 0.00000 0.37341 59 2PZ 0.00203 0.00000 -0.00250 0.35772 60 3S 0.21862 0.00000 0.01626 -0.02656 0.26393 61 3PX 0.00000 0.23737 0.00000 0.00000 0.00000 62 3PY 0.03363 0.00000 0.20207 0.04690 0.01630 63 3PZ 0.00488 0.00000 0.03195 0.16649 -0.01502 64 8 C 1S 0.00111 0.00000 -0.00248 0.00038 0.00631 65 2S -0.00249 0.00000 0.00392 -0.00050 -0.00228 66 2PX 0.00000 0.02226 0.00000 0.00000 0.00000 67 2PY -0.00392 0.00000 0.00745 -0.00305 -0.00858 68 2PZ -0.00050 0.00000 0.00305 -0.00149 0.00167 69 3S -0.00228 0.00000 0.00858 0.00167 -0.00473 70 3PX 0.00000 0.02603 0.00000 0.00000 0.00000 71 3PY -0.00335 0.00000 0.00941 -0.00100 -0.00304 72 3PZ -0.00693 0.00000 0.00699 -0.00740 -0.00044 73 9 C 1S -0.03801 0.00000 0.06780 -0.04240 -0.00382 74 2S 0.05240 0.00000 -0.11549 0.06963 0.06521 75 2PX 0.00000 0.19910 0.00000 0.00000 0.00000 76 2PY 0.11854 0.00000 -0.21482 0.14052 0.10433 77 2PZ -0.05617 0.00000 0.10702 -0.04285 0.01397 78 3S 0.04760 0.00000 -0.11440 0.10309 0.03766 79 3PX 0.00000 0.17902 0.00000 0.00000 0.00000 80 3PY 0.05110 0.00000 -0.09605 0.07050 0.02335 81 3PZ -0.04753 0.00000 0.02406 -0.07608 0.01709 82 10 C 1S -0.00480 0.00000 0.00683 -0.00303 0.01214 83 2S 0.00745 0.00000 -0.01240 0.00706 -0.00676 84 2PX 0.00000 -0.03224 0.00000 0.00000 0.00000 85 2PY 0.01337 0.00000 -0.02403 0.01213 -0.00582 86 2PZ -0.00481 0.00000 0.00839 -0.00297 0.01355 87 3S 0.00440 0.00000 -0.03854 -0.00028 0.00006 88 3PX 0.00000 -0.03327 0.00000 0.00000 0.00000 89 3PY 0.00081 0.00000 -0.01994 -0.00164 0.00027 90 3PZ 0.00213 0.00000 0.00596 0.01148 0.00426 91 11 C 1S -0.00509 0.00000 0.00137 0.00831 0.01355 92 2S 0.00748 0.00000 -0.00155 -0.01347 -0.01181 93 2PX 0.00000 0.00234 0.00000 0.00000 0.00000 94 2PY 0.00877 0.00000 -0.00160 -0.01860 0.00054 95 2PZ 0.01435 0.00000 -0.00441 -0.02948 -0.00446 96 3S 0.00376 0.00000 -0.01193 -0.02937 -0.00895 97 3PX 0.00000 0.00139 0.00000 0.00000 0.00000 98 3PY -0.00249 0.00000 -0.00314 -0.00464 -0.00264 99 3PZ 0.00322 0.00000 -0.00630 -0.01984 0.00201 100 12 C 1S 0.00085 0.00000 -0.00080 -0.00192 0.00303 101 2S -0.00202 0.00000 0.00119 0.00280 0.00260 102 2PX 0.00000 0.01266 0.00000 0.00000 0.00000 103 2PY -0.00360 0.00000 0.00082 0.00946 -0.00649 104 2PZ -0.00106 0.00000 0.00095 -0.00034 0.00016 105 3S -0.00576 0.00000 0.00262 0.01501 -0.00388 106 3PX 0.00000 0.01981 0.00000 0.00000 0.00000 107 3PY -0.00818 0.00000 0.00472 0.01389 -0.00488 108 3PZ 0.00082 0.00000 0.00282 0.00245 -0.00282 109 13 C 1S -0.00371 0.00000 0.00591 -0.00450 -0.00642 110 2S 0.00832 0.00000 -0.01246 0.00886 0.00273 111 2PX 0.00000 -0.05988 0.00000 0.00000 0.00000 112 2PY 0.01261 0.00000 -0.01970 0.01727 0.01349 113 2PZ -0.00297 0.00000 0.00692 -0.00147 -0.01976 114 3S 0.00202 0.00000 -0.01124 0.01291 -0.00475 115 3PX 0.00000 -0.06648 0.00000 0.00000 0.00000 116 3PY 0.00576 0.00000 -0.00997 0.01939 -0.00130 117 3PZ 0.00456 0.00000 -0.00110 0.00753 -0.00774 118 14 C 1S 0.00697 0.00000 -0.00583 0.00903 -0.02331 119 2S -0.01239 0.00000 0.01149 -0.01713 0.03028 120 2PX 0.00000 0.00149 0.00000 0.00000 0.00000 121 2PY -0.01779 0.00000 0.01876 -0.02447 0.01092 122 2PZ 0.01946 0.00000 -0.02630 0.02717 -0.02596 123 3S 0.00474 0.00000 0.01017 -0.01660 0.04273 124 3PX 0.00000 -0.01671 0.00000 0.00000 0.00000 125 3PY -0.01377 0.00000 0.01981 -0.00837 -0.00213 126 3PZ -0.00530 0.00000 -0.00856 0.00358 -0.01755 127 15 H 1S -0.02224 0.00000 -0.01441 0.03754 -0.02534 128 2S -0.01560 0.00000 -0.01221 0.04920 -0.02551 129 16 H 1S 0.00058 0.00000 -0.00029 -0.00141 0.00299 130 2S 0.00026 0.00000 0.00004 -0.00281 0.00562 131 17 H 1S 0.10324 0.00000 0.22456 0.11289 0.10255 132 2S 0.02440 0.00000 0.15064 0.07056 0.02702 133 18 H 1S 0.00246 0.00000 -0.00431 0.00230 0.00366 134 2S 0.00430 0.00000 -0.00727 0.00325 0.00354 135 19 H 1S -0.00052 0.00000 -0.00011 0.00128 -0.00293 136 2S -0.00188 0.00000 -0.00082 0.00485 -0.00002 137 20 H 1S 0.00230 0.00000 -0.00082 -0.00495 0.00594 138 2S 0.00270 0.00000 -0.00043 -0.00575 0.00535 139 21 H 1S -0.00454 0.00000 0.00836 -0.00639 -0.01483 140 2S -0.00725 0.00000 0.01231 -0.00997 -0.01217 141 22 H 1S -0.00422 0.00000 0.00525 -0.00734 0.00290 142 2S 0.00272 0.00000 0.00543 0.00124 -0.00175 61 62 63 64 65 61 3PX 0.22285 62 3PY 0.00000 0.14199 63 3PZ 0.00000 0.04280 0.08779 64 8 C 1S 0.00000 -0.00400 0.00494 2.05078 65 2S 0.00000 0.00335 -0.00693 -0.01561 0.23774 66 2PX 0.02603 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00941 -0.00699 0.00070 0.00514 68 2PZ 0.00000 0.00100 -0.00740 -0.00134 0.00203 69 3S 0.00000 0.00304 -0.00044 -0.24617 0.21862 70 3PX 0.02952 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00461 0.00101 -0.01014 -0.03363 72 3PZ 0.00000 -0.00101 -0.00768 0.00866 0.00488 73 9 C 1S 0.00000 0.01387 0.00213 0.00140 -0.00480 74 2S 0.00000 -0.05863 0.00145 -0.00376 0.00745 75 2PX 0.18172 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 -0.09937 0.06188 0.00655 -0.01337 77 2PZ 0.00000 -0.00847 -0.01783 0.00159 -0.00481 78 3S 0.00000 -0.04662 0.02157 -0.00308 0.00440 79 3PX 0.16671 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.02960 0.02926 -0.00531 -0.00081 81 3PZ 0.00000 -0.04710 -0.04554 0.00222 0.00213 82 10 C 1S 0.00000 -0.00633 -0.00919 0.01763 -0.03801 83 2S 0.00000 0.00077 0.01270 -0.03958 0.05240 84 2PX -0.03717 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00614 0.02515 0.06840 -0.11854 86 2PZ 0.00000 -0.00509 0.00503 0.03215 -0.05617 87 3S 0.00000 -0.02135 0.00464 0.02806 0.04760 88 3PX -0.03565 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.01915 0.00965 0.01111 -0.05110 90 3PZ 0.00000 -0.00012 0.01775 -0.00310 -0.04753 91 11 C 1S 0.00000 -0.01438 0.00172 -0.00063 0.00085 92 2S 0.00000 0.01449 -0.00333 0.00100 -0.00202 93 2PX 0.00023 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.01483 -0.02255 -0.00243 0.00360 95 2PZ 0.00000 0.01831 -0.01341 0.00069 -0.00106 96 3S 0.00000 0.00368 -0.01421 0.00556 -0.00576 97 3PX 0.00113 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00257 -0.01169 -0.00417 0.00818 99 3PZ 0.00000 0.00168 -0.01086 -0.00010 0.00082 100 12 C 1S 0.00000 -0.00047 -0.00116 0.00138 -0.00509 101 2S 0.00000 -0.00160 0.00244 -0.00315 0.00748 102 2PX 0.01693 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00376 0.01825 0.00473 -0.00877 104 2PZ 0.00000 0.00219 -0.00405 -0.00666 0.01435 105 3S 0.00000 -0.00319 0.01058 -0.00507 0.00376 106 3PX 0.02419 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.00255 0.01137 -0.00245 0.00249 108 3PZ 0.00000 0.00133 0.00234 -0.00299 0.00322 109 13 C 1S 0.00000 0.00301 -0.00220 -0.00244 0.00697 110 2S 0.00000 -0.00178 0.00602 0.00547 -0.01239 111 2PX -0.06828 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 -0.00529 -0.00143 -0.00847 0.01779 113 2PZ 0.00000 0.01426 -0.00927 -0.00915 0.01946 114 3S 0.00000 0.00277 0.00609 0.00228 0.00474 115 3PX -0.07349 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00277 0.00867 -0.00808 0.01377 117 3PZ 0.00000 0.00529 0.00107 0.00093 -0.00530 118 14 C 1S 0.00000 0.01835 0.00638 0.00174 -0.00371 119 2S 0.00000 -0.02551 -0.01548 -0.00475 0.00832 120 2PX -0.00911 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.01828 -0.00471 0.00685 -0.01261 122 2PZ 0.00000 0.02494 0.03244 0.00230 -0.00297 123 3S 0.00000 -0.02245 -0.01286 -0.00211 0.00202 124 3PX -0.02436 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 -0.00118 0.00435 0.00218 -0.00576 126 3PZ 0.00000 0.00724 0.00980 -0.00191 0.00456 127 15 H 1S 0.00000 -0.03742 0.01517 -0.00053 0.00058 128 2S 0.00000 -0.01663 0.02078 -0.00065 0.00026 129 16 H 1S 0.00000 -0.00041 -0.00115 0.01177 -0.02224 130 2S 0.00000 -0.00037 -0.00438 0.01354 -0.01560 131 17 H 1S 0.00000 0.15706 0.07445 -0.00149 0.00246 132 2S 0.00000 0.09630 0.04581 -0.00217 0.00430 133 18 H 1S 0.00000 -0.00456 0.00000 -0.06434 0.10324 134 2S 0.00000 -0.00559 0.00367 -0.00765 0.02440 135 19 H 1S 0.00000 0.00116 -0.00353 -0.00157 0.00230 136 2S 0.00000 -0.00334 -0.00048 -0.00177 0.00270 137 20 H 1S 0.00000 -0.00021 -0.00540 0.00007 -0.00052 138 2S 0.00000 0.00008 -0.00517 0.00035 -0.00188 139 21 H 1S 0.00000 0.00829 -0.00340 0.00208 -0.00422 140 2S 0.00000 0.00702 -0.00471 -0.00157 0.00272 141 22 H 1S 0.00000 -0.00173 0.00727 0.00301 -0.00454 142 2S 0.00000 0.00787 0.00928 0.00464 -0.00725 66 67 68 69 70 66 2PX 0.25641 67 2PY 0.00000 0.37341 68 2PZ 0.00000 0.00250 0.35772 69 3S 0.00000 -0.01626 -0.02656 0.26393 70 3PX 0.23737 0.00000 0.00000 0.00000 0.22285 71 3PY 0.00000 0.20207 -0.04690 -0.01630 0.00000 72 3PZ 0.00000 -0.03195 0.16649 -0.01502 0.00000 73 9 C 1S 0.00000 -0.00683 -0.00303 0.01214 0.00000 74 2S 0.00000 0.01240 0.00706 -0.00676 0.00000 75 2PX -0.03224 0.00000 0.00000 0.00000 -0.03717 76 2PY 0.00000 -0.02403 -0.01213 0.00582 0.00000 77 2PZ 0.00000 -0.00839 -0.00297 0.01355 0.00000 78 3S 0.00000 0.03854 -0.00028 0.00006 0.00000 79 3PX -0.03327 0.00000 0.00000 0.00000 -0.03565 80 3PY 0.00000 -0.01994 0.00164 -0.00027 0.00000 81 3PZ 0.00000 -0.00596 0.01148 0.00426 0.00000 82 10 C 1S 0.00000 -0.06780 -0.04240 -0.00382 0.00000 83 2S 0.00000 0.11549 0.06963 0.06521 0.00000 84 2PX 0.19910 0.00000 0.00000 0.00000 0.18172 85 2PY 0.00000 -0.21482 -0.14052 -0.10433 0.00000 86 2PZ 0.00000 -0.10702 -0.04285 0.01397 0.00000 87 3S 0.00000 0.11440 0.10309 0.03766 0.00000 88 3PX 0.17902 0.00000 0.00000 0.00000 0.16671 89 3PY 0.00000 -0.09605 -0.07050 -0.02335 0.00000 90 3PZ 0.00000 -0.02406 -0.07608 0.01709 0.00000 91 11 C 1S 0.00000 0.00080 -0.00192 0.00303 0.00000 92 2S 0.00000 -0.00119 0.00280 0.00260 0.00000 93 2PX 0.01266 0.00000 0.00000 0.00000 0.01693 94 2PY 0.00000 0.00082 -0.00946 0.00649 0.00000 95 2PZ 0.00000 -0.00095 -0.00034 0.00016 0.00000 96 3S 0.00000 -0.00262 0.01501 -0.00388 0.00000 97 3PX 0.01981 0.00000 0.00000 0.00000 0.02419 98 3PY 0.00000 0.00472 -0.01389 0.00488 0.00000 99 3PZ 0.00000 -0.00282 0.00245 -0.00282 0.00000 100 12 C 1S 0.00000 -0.00137 0.00831 0.01355 0.00000 101 2S 0.00000 0.00155 -0.01347 -0.01181 0.00000 102 2PX 0.00234 0.00000 0.00000 0.00000 0.00023 103 2PY 0.00000 -0.00160 0.01860 -0.00054 0.00000 104 2PZ 0.00000 0.00441 -0.02948 -0.00446 0.00000 105 3S 0.00000 0.01193 -0.02937 -0.00895 0.00000 106 3PX 0.00139 0.00000 0.00000 0.00000 0.00113 107 3PY 0.00000 -0.00314 0.00464 0.00264 0.00000 108 3PZ 0.00000 0.00630 -0.01984 0.00201 0.00000 109 13 C 1S 0.00000 0.00583 0.00903 -0.02331 0.00000 110 2S 0.00000 -0.01149 -0.01713 0.03028 0.00000 111 2PX 0.00149 0.00000 0.00000 0.00000 -0.00911 112 2PY 0.00000 0.01876 0.02447 -0.01092 0.00000 113 2PZ 0.00000 0.02630 0.02717 -0.02596 0.00000 114 3S 0.00000 -0.01017 -0.01660 0.04273 0.00000 115 3PX -0.01671 0.00000 0.00000 0.00000 -0.02436 116 3PY 0.00000 0.01981 0.00837 0.00213 0.00000 117 3PZ 0.00000 0.00856 0.00358 -0.01755 0.00000 118 14 C 1S 0.00000 -0.00591 -0.00450 -0.00642 0.00000 119 2S 0.00000 0.01246 0.00886 0.00273 0.00000 120 2PX -0.05988 0.00000 0.00000 0.00000 -0.06828 121 2PY 0.00000 -0.01970 -0.01727 -0.01349 0.00000 122 2PZ 0.00000 -0.00692 -0.00147 -0.01976 0.00000 123 3S 0.00000 0.01124 0.01291 -0.00475 0.00000 124 3PX -0.06648 0.00000 0.00000 0.00000 -0.07349 125 3PY 0.00000 -0.00997 -0.01939 0.00130 0.00000 126 3PZ 0.00000 0.00110 0.00753 -0.00774 0.00000 127 15 H 1S 0.00000 0.00029 -0.00141 0.00299 0.00000 128 2S 0.00000 -0.00004 -0.00281 0.00562 0.00000 129 16 H 1S 0.00000 0.01441 0.03754 -0.02534 0.00000 130 2S 0.00000 0.01221 0.04920 -0.02551 0.00000 131 17 H 1S 0.00000 0.00431 0.00230 0.00366 0.00000 132 2S 0.00000 0.00727 0.00325 0.00354 0.00000 133 18 H 1S 0.00000 -0.22456 0.11289 0.10255 0.00000 134 2S 0.00000 -0.15064 0.07056 0.02702 0.00000 135 19 H 1S 0.00000 0.00082 -0.00495 0.00594 0.00000 136 2S 0.00000 0.00043 -0.00575 0.00535 0.00000 137 20 H 1S 0.00000 0.00011 0.00128 -0.00293 0.00000 138 2S 0.00000 0.00082 0.00485 -0.00002 0.00000 139 21 H 1S 0.00000 -0.00525 -0.00734 0.00290 0.00000 140 2S 0.00000 -0.00543 0.00124 -0.00175 0.00000 141 22 H 1S 0.00000 -0.00836 -0.00639 -0.01483 0.00000 142 2S 0.00000 -0.01231 -0.00997 -0.01217 0.00000 71 72 73 74 75 71 3PY 0.14199 72 3PZ -0.04280 0.08779 73 9 C 1S 0.00633 -0.00919 2.05125 74 2S -0.00077 0.01270 -0.01660 0.24310 75 2PX 0.00000 0.00000 0.00000 0.00000 0.26095 76 2PY -0.00614 -0.02515 0.00045 -0.00594 0.00000 77 2PZ 0.00509 0.00503 0.00386 -0.01196 0.00000 78 3S 0.02135 0.00464 -0.24386 0.21358 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.23083 80 3PY -0.01915 -0.00965 0.01239 -0.00492 0.00000 81 3PZ 0.00012 0.01775 -0.00905 0.03669 0.00000 82 10 C 1S -0.01387 0.00213 -0.00444 0.00912 0.00000 83 2S 0.05863 0.00145 0.00912 -0.01841 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00702 85 2PY -0.09937 -0.06188 0.01405 -0.02874 0.00000 86 2PZ 0.00847 -0.01783 0.00302 -0.00575 0.00000 87 3S 0.04662 0.02157 -0.00426 -0.00121 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.02098 89 3PY -0.02960 -0.02926 0.00824 -0.01240 0.00000 90 3PZ 0.04710 -0.04554 0.01990 -0.02483 0.00000 91 11 C 1S 0.00047 -0.00116 0.00014 0.00091 0.00000 92 2S 0.00160 0.00244 0.00029 -0.00179 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.00047 94 2PY -0.00376 -0.01825 -0.00061 0.00094 0.00000 95 2PZ -0.00219 -0.00405 -0.00106 -0.00024 0.00000 96 3S 0.00319 0.01058 -0.00121 0.00699 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00492 98 3PY -0.00255 -0.01137 -0.00248 0.00406 0.00000 99 3PZ -0.00133 0.00234 -0.00390 0.00817 0.00000 100 12 C 1S 0.01438 0.00172 -0.00075 0.00102 0.00000 101 2S -0.01449 -0.00333 0.00094 -0.00158 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.03861 103 2PY 0.01483 0.02255 -0.00061 0.00094 0.00000 104 2PZ -0.01831 -0.01341 0.00310 -0.00416 0.00000 105 3S -0.00368 -0.01421 0.01030 -0.01439 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.04824 107 3PY 0.00257 0.01169 -0.00344 0.00458 0.00000 108 3PZ -0.00168 -0.01086 0.00758 -0.01134 0.00000 109 13 C 1S -0.01835 0.00638 -0.00494 0.00902 0.00000 110 2S 0.02551 -0.01548 0.00908 -0.01577 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.02026 112 2PY -0.01828 0.00471 0.01231 -0.01942 0.00000 113 2PZ -0.02494 0.03244 -0.00966 0.01850 0.00000 114 3S 0.02245 -0.01286 0.01052 -0.03101 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 -0.03784 116 3PY -0.00118 -0.00435 0.01463 -0.02644 0.00000 117 3PZ -0.00724 0.00980 -0.00528 0.01629 0.00000 118 14 C 1S -0.00301 -0.00220 0.01343 -0.02976 0.00000 119 2S 0.00178 0.00602 -0.02841 0.04147 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.05516 121 2PY -0.00529 0.00143 -0.02856 0.04544 0.00000 122 2PZ -0.01426 -0.00927 0.06150 -0.10394 0.00000 123 3S -0.00277 0.00609 0.00941 0.02553 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.02778 125 3PY 0.00277 -0.00867 0.00196 -0.00424 0.00000 126 3PZ -0.00529 0.00107 0.00815 -0.03695 0.00000 127 15 H 1S 0.00041 -0.00115 -0.00654 0.01299 0.00000 128 2S 0.00037 -0.00438 -0.00380 0.00623 0.00000 129 16 H 1S 0.03742 0.01517 -0.00095 0.00221 0.00000 130 2S 0.01663 0.02078 -0.00265 0.00472 0.00000 131 17 H 1S 0.00456 0.00000 0.01032 -0.02110 0.00000 132 2S 0.00559 0.00367 0.01035 -0.01457 0.00000 133 18 H 1S -0.15706 0.07445 0.00299 -0.00415 0.00000 134 2S -0.09630 0.04581 0.00631 -0.00812 0.00000 135 19 H 1S 0.00021 -0.00540 0.00056 -0.00034 0.00000 136 2S -0.00008 -0.00517 -0.00027 0.00157 0.00000 137 20 H 1S -0.00116 -0.00353 -0.00158 0.00211 0.00000 138 2S 0.00334 -0.00048 -0.00168 0.00253 0.00000 139 21 H 1S 0.00173 0.00727 -0.00827 0.01424 0.00000 140 2S -0.00787 0.00928 -0.00701 0.01152 0.00000 141 22 H 1S -0.00829 -0.00340 0.00943 -0.01862 0.00000 142 2S -0.00702 -0.00471 0.00955 -0.01454 0.00000 76 77 78 79 80 76 2PY 0.39170 77 2PZ 0.00024 0.35727 78 3S 0.02884 0.00509 0.25306 79 3PX 0.00000 0.00000 0.00000 0.20927 80 3PY 0.15326 -0.04703 -0.00129 0.00000 0.08792 81 3PZ -0.02906 0.21860 0.03096 0.00000 -0.05170 82 10 C 1S -0.01405 0.00302 -0.00426 0.00000 -0.00824 83 2S 0.02874 -0.00575 -0.00121 0.00000 0.01240 84 2PX 0.00000 0.00000 0.00000 -0.02098 0.00000 85 2PY 0.05201 0.00786 -0.04051 0.00000 0.04533 86 2PZ -0.00786 -0.02765 -0.00007 0.00000 -0.04239 87 3S 0.04051 -0.00007 0.01776 0.00000 0.00519 88 3PX 0.00000 0.00000 0.00000 -0.02809 0.00000 89 3PY 0.04533 0.04239 -0.00519 0.00000 0.01184 90 3PZ 0.03418 0.00251 0.00030 0.00000 -0.01642 91 11 C 1S 0.00023 0.00021 -0.01930 0.00000 -0.00445 92 2S 0.00108 0.00092 0.01786 0.00000 0.00354 93 2PX 0.00000 0.00000 0.00000 0.00927 0.00000 94 2PY -0.00290 -0.00244 0.00815 0.00000 0.01950 95 2PZ -0.00129 -0.00363 0.04093 0.00000 -0.00334 96 3S -0.00574 0.00139 0.02404 0.00000 -0.00416 97 3PX 0.00000 0.00000 0.00000 0.01551 0.00000 98 3PY -0.00271 -0.00051 0.00158 0.00000 0.00988 99 3PZ -0.01082 -0.00660 0.02464 0.00000 -0.01168 100 12 C 1S -0.00175 -0.00199 0.01137 0.00000 -0.00534 101 2S 0.00184 0.00211 -0.00917 0.00000 -0.00189 102 2PX 0.00000 0.00000 0.00000 0.04945 0.00000 103 2PY -0.00308 -0.00255 0.00537 0.00000 -0.01867 104 2PZ 0.00763 0.00693 -0.02622 0.00000 0.01380 105 3S 0.02472 0.01958 -0.01994 0.00000 0.00816 106 3PX 0.00000 0.00000 0.00000 0.05901 0.00000 107 3PY -0.00845 -0.00092 -0.00115 0.00000 -0.01030 108 3PZ 0.01801 0.01656 -0.02045 0.00000 0.01383 109 13 C 1S -0.01168 0.00805 -0.00094 0.00000 0.00273 110 2S 0.02593 -0.01429 -0.03266 0.00000 0.02094 111 2PX 0.00000 0.00000 0.00000 -0.04267 0.00000 112 2PY 0.01716 -0.03981 -0.08296 0.00000 0.04822 113 2PZ -0.02664 -0.00014 0.01889 0.00000 0.01640 114 3S 0.02290 -0.04770 -0.04511 0.00000 0.01897 115 3PX 0.00000 0.00000 0.00000 -0.05619 0.00000 116 3PY 0.01846 -0.04491 -0.04757 0.00000 0.02622 117 3PZ 0.00567 0.02787 0.02386 0.00000 0.01827 118 14 C 1S 0.00970 -0.06295 0.03248 0.00000 0.01311 119 2S -0.01765 0.10639 0.01094 0.00000 -0.03376 120 2PX 0.00000 0.00000 0.00000 0.02876 0.00000 121 2PY -0.01005 0.11386 0.09860 0.00000 -0.07039 122 2PZ 0.04177 -0.24048 -0.10068 0.00000 0.02471 123 3S 0.01867 0.12086 -0.00897 0.00000 -0.01466 124 3PX 0.00000 0.00000 0.00000 0.00649 0.00000 125 3PY -0.00072 0.04334 0.02166 0.00000 -0.03454 126 3PZ -0.01251 -0.12307 -0.03638 0.00000 -0.01355 127 15 H 1S 0.02428 -0.01321 0.00727 0.00000 0.01571 128 2S 0.02683 -0.02334 0.01003 0.00000 0.01924 129 16 H 1S -0.00268 -0.00046 0.00442 0.00000 -0.00373 130 2S -0.00722 -0.00180 0.00158 0.00000 -0.00284 131 17 H 1S -0.04519 0.00553 -0.01736 0.00000 -0.01703 132 2S -0.06531 0.01023 -0.01501 0.00000 -0.02827 133 18 H 1S 0.01120 0.00620 -0.02333 0.00000 0.01794 134 2S 0.02125 0.01077 -0.01721 0.00000 0.01647 135 19 H 1S 0.00138 0.00199 -0.01136 0.00000 0.01195 136 2S 0.00053 -0.00047 -0.00967 0.00000 0.00667 137 20 H 1S -0.00406 -0.00379 0.01082 0.00000 -0.00334 138 2S -0.00535 -0.00393 0.01024 0.00000 -0.00349 139 21 H 1S -0.01325 0.02414 0.03007 0.00000 -0.00032 140 2S -0.02132 0.02229 0.02289 0.00000 -0.00648 141 22 H 1S -0.00492 -0.04418 -0.01484 0.00000 -0.03625 142 2S -0.00786 -0.05480 -0.00794 0.00000 -0.01909 81 82 83 84 85 81 3PZ 0.17267 82 10 C 1S 0.01990 2.05125 83 2S -0.02483 -0.01660 0.24310 84 2PX 0.00000 0.00000 0.00000 0.26095 85 2PY -0.03418 -0.00045 0.00594 0.00000 0.39170 86 2PZ 0.00251 0.00386 -0.01196 0.00000 -0.00024 87 3S 0.00030 -0.24386 0.21358 0.00000 -0.02884 88 3PX 0.00000 0.00000 0.00000 0.23083 0.00000 89 3PY 0.01642 -0.01239 0.00492 0.00000 0.15326 90 3PZ -0.00348 -0.00905 0.03669 0.00000 0.02906 91 11 C 1S 0.01236 -0.00075 0.00102 0.00000 0.00175 92 2S -0.01021 0.00094 -0.00158 0.00000 -0.00184 93 2PX 0.00000 0.00000 0.00000 0.03861 0.00000 94 2PY -0.01399 0.00061 -0.00094 0.00000 -0.00308 95 2PZ -0.01832 0.00310 -0.00416 0.00000 -0.00763 96 3S 0.00104 0.01030 -0.01439 0.00000 -0.02472 97 3PX 0.00000 0.00000 0.00000 0.04824 0.00000 98 3PY -0.00020 0.00344 -0.00458 0.00000 -0.00845 99 3PZ -0.00193 0.00758 -0.01134 0.00000 -0.01801 100 12 C 1S -0.00371 0.00014 0.00091 0.00000 -0.00023 101 2S 0.00908 0.00029 -0.00179 0.00000 -0.00108 102 2PX 0.00000 0.00000 0.00000 -0.00047 0.00000 103 2PY 0.00449 0.00061 -0.00094 0.00000 -0.00290 104 2PZ 0.01532 -0.00106 -0.00024 0.00000 0.00129 105 3S 0.01274 -0.00121 0.00699 0.00000 0.00574 106 3PX 0.00000 0.00000 0.00000 0.00492 0.00000 107 3PY 0.00667 0.00248 -0.00406 0.00000 -0.00271 108 3PZ 0.00906 -0.00390 0.00817 0.00000 0.01082 109 13 C 1S 0.00737 0.01343 -0.02976 0.00000 -0.00970 110 2S -0.02778 -0.02841 0.04147 0.00000 0.01765 111 2PX 0.00000 0.00000 0.00000 0.05516 0.00000 112 2PY -0.05086 0.02856 -0.04544 0.00000 -0.01005 113 2PZ 0.00030 0.06150 -0.10394 0.00000 -0.04177 114 3S -0.04321 0.00941 0.02553 0.00000 -0.01867 115 3PX 0.00000 0.00000 0.00000 0.02778 0.00000 116 3PY -0.04563 -0.00196 0.00424 0.00000 -0.00072 117 3PZ 0.01087 0.00815 -0.03695 0.00000 0.01251 118 14 C 1S -0.02831 -0.00494 0.00902 0.00000 0.01168 119 2S 0.06991 0.00908 -0.01577 0.00000 -0.02593 120 2PX 0.00000 0.00000 0.00000 -0.02026 0.00000 121 2PY 0.10415 -0.01231 0.01942 0.00000 0.01716 122 2PZ -0.17212 -0.00966 0.01850 0.00000 0.02664 123 3S 0.06724 0.01052 -0.03101 0.00000 -0.02290 124 3PX 0.00000 0.00000 0.00000 -0.03784 0.00000 125 3PY 0.03362 -0.01463 0.02644 0.00000 0.01846 126 3PZ -0.07479 -0.00528 0.01629 0.00000 -0.00567 127 15 H 1S 0.00699 -0.00095 0.00221 0.00000 0.00268 128 2S -0.01448 -0.00265 0.00472 0.00000 0.00722 129 16 H 1S 0.00219 -0.00654 0.01299 0.00000 -0.02428 130 2S 0.00523 -0.00380 0.00623 0.00000 -0.02683 131 17 H 1S -0.04142 0.00299 -0.00415 0.00000 -0.01120 132 2S -0.01542 0.00631 -0.00812 0.00000 -0.02125 133 18 H 1S 0.00691 0.01032 -0.02110 0.00000 0.04519 134 2S 0.00372 0.01035 -0.01457 0.00000 0.06531 135 19 H 1S 0.00028 -0.00158 0.00211 0.00000 0.00406 136 2S 0.00139 -0.00168 0.00253 0.00000 0.00535 137 20 H 1S -0.00641 0.00056 -0.00034 0.00000 -0.00138 138 2S -0.00599 -0.00027 0.00157 0.00000 -0.00053 139 21 H 1S 0.01554 0.00943 -0.01862 0.00000 0.00492 140 2S 0.01656 0.00955 -0.01454 0.00000 0.00786 141 22 H 1S -0.02479 -0.00827 0.01424 0.00000 0.01325 142 2S -0.03365 -0.00701 0.01152 0.00000 0.02132 86 87 88 89 90 86 2PZ 0.35727 87 3S 0.00509 0.25306 88 3PX 0.00000 0.00000 0.20927 89 3PY 0.04703 0.00129 0.00000 0.08792 90 3PZ 0.21860 0.03096 0.00000 0.05170 0.17267 91 11 C 1S -0.00199 0.01137 0.00000 0.00534 -0.00371 92 2S 0.00211 -0.00917 0.00000 0.00189 0.00908 93 2PX 0.00000 0.00000 0.04945 0.00000 0.00000 94 2PY 0.00255 -0.00537 0.00000 -0.01867 -0.00449 95 2PZ 0.00693 -0.02622 0.00000 -0.01380 0.01532 96 3S 0.01958 -0.01994 0.00000 -0.00816 0.01274 97 3PX 0.00000 0.00000 0.05901 0.00000 0.00000 98 3PY 0.00092 0.00115 0.00000 -0.01030 -0.00667 99 3PZ 0.01656 -0.02045 0.00000 -0.01383 0.00906 100 12 C 1S 0.00021 -0.01930 0.00000 0.00445 0.01236 101 2S 0.00092 0.01786 0.00000 -0.00354 -0.01021 102 2PX 0.00000 0.00000 0.00927 0.00000 0.00000 103 2PY 0.00244 -0.00815 0.00000 0.01950 0.01399 104 2PZ -0.00363 0.04093 0.00000 0.00334 -0.01832 105 3S 0.00139 0.02404 0.00000 0.00416 0.00104 106 3PX 0.00000 0.00000 0.01551 0.00000 0.00000 107 3PY 0.00051 -0.00158 0.00000 0.00988 0.00020 108 3PZ -0.00660 0.02464 0.00000 0.01168 -0.00193 109 13 C 1S -0.06295 0.03248 0.00000 -0.01311 -0.02831 110 2S 0.10639 0.01094 0.00000 0.03376 0.06991 111 2PX 0.00000 0.00000 0.02876 0.00000 0.00000 112 2PY -0.11386 -0.09860 0.00000 -0.07039 -0.10415 113 2PZ -0.24048 -0.10068 0.00000 -0.02471 -0.17212 114 3S 0.12086 -0.00897 0.00000 0.01466 0.06724 115 3PX 0.00000 0.00000 0.00649 0.00000 0.00000 116 3PY -0.04334 -0.02166 0.00000 -0.03454 -0.03362 117 3PZ -0.12307 -0.03638 0.00000 0.01355 -0.07479 118 14 C 1S 0.00805 -0.00094 0.00000 -0.00273 0.00737 119 2S -0.01429 -0.03266 0.00000 -0.02094 -0.02778 120 2PX 0.00000 0.00000 -0.04267 0.00000 0.00000 121 2PY 0.03981 0.08296 0.00000 0.04822 0.05086 122 2PZ -0.00014 0.01889 0.00000 -0.01640 0.00030 123 3S -0.04770 -0.04511 0.00000 -0.01897 -0.04321 124 3PX 0.00000 0.00000 -0.05619 0.00000 0.00000 125 3PY 0.04491 0.04757 0.00000 0.02622 0.04563 126 3PZ 0.02787 0.02386 0.00000 -0.01827 0.01087 127 15 H 1S -0.00046 0.00442 0.00000 0.00373 0.00219 128 2S -0.00180 0.00158 0.00000 0.00284 0.00523 129 16 H 1S -0.01321 0.00727 0.00000 -0.01571 0.00699 130 2S -0.02334 0.01003 0.00000 -0.01924 -0.01448 131 17 H 1S 0.00620 -0.02333 0.00000 -0.01794 0.00691 132 2S 0.01077 -0.01721 0.00000 -0.01647 0.00372 133 18 H 1S 0.00553 -0.01736 0.00000 0.01703 -0.04142 134 2S 0.01023 -0.01501 0.00000 0.02827 -0.01542 135 19 H 1S -0.00379 0.01082 0.00000 0.00334 -0.00641 136 2S -0.00393 0.01024 0.00000 0.00349 -0.00599 137 20 H 1S 0.00199 -0.01136 0.00000 -0.01195 0.00028 138 2S -0.00047 -0.00967 0.00000 -0.00667 0.00139 139 21 H 1S -0.04418 -0.01484 0.00000 0.03625 -0.02479 140 2S -0.05480 -0.00794 0.00000 0.01909 -0.03365 141 22 H 1S 0.02414 0.03007 0.00000 0.00032 0.01554 142 2S 0.02229 0.02289 0.00000 0.00648 0.01656 91 92 93 94 95 91 11 C 1S 2.05133 92 2S -0.01653 0.23774 93 2PX 0.00000 0.00000 0.26296 94 2PY 0.00459 -0.01162 0.00000 0.37113 95 2PZ 0.00343 -0.00179 0.00000 -0.01605 0.35051 96 3S -0.24188 0.22915 0.00000 -0.01431 -0.01029 97 3PX 0.00000 0.00000 0.24876 0.00000 0.00000 98 3PY 0.00929 0.01475 0.00000 0.16734 -0.04334 99 3PZ -0.00857 -0.02476 0.00000 -0.04578 0.18936 100 12 C 1S 0.01794 -0.03957 0.00000 0.07818 0.00056 101 2S -0.03957 0.05299 0.00000 -0.13393 0.00030 102 2PX 0.00000 0.00000 0.24133 0.00000 0.00000 103 2PY -0.07818 0.13393 0.00000 -0.28163 -0.01183 104 2PZ 0.00056 0.00030 0.00000 0.01183 0.02424 105 3S 0.02031 0.05397 0.00000 -0.14464 -0.03520 106 3PX 0.00000 0.00000 0.22954 0.00000 0.00000 107 3PY -0.00153 0.04298 0.00000 -0.12123 -0.03549 108 3PZ 0.00272 0.02308 0.00000 -0.00144 -0.02603 109 13 C 1S 0.00025 -0.00038 0.00000 -0.00039 -0.00118 110 2S -0.00038 0.00072 0.00000 0.00104 0.00117 111 2PX 0.00000 0.00000 -0.00082 0.00000 0.00000 112 2PY 0.00039 -0.00104 0.00000 -0.00173 -0.00246 113 2PZ 0.00118 -0.00117 0.00000 -0.00246 -0.00391 114 3S -0.00222 -0.00220 0.00000 0.00459 0.00715 115 3PX 0.00000 0.00000 -0.00462 0.00000 0.00000 116 3PY -0.00052 -0.00091 0.00000 -0.00228 0.00190 117 3PZ 0.00122 0.00052 0.00000 -0.00263 -0.00638 118 14 C 1S 0.00036 -0.00102 0.00000 -0.00039 -0.00138 119 2S -0.00102 0.00076 0.00000 0.00106 0.00214 120 2PX 0.00000 0.00000 -0.01437 0.00000 0.00000 121 2PY -0.00039 0.00106 0.00000 0.00123 0.00134 122 2PZ 0.00138 -0.00214 0.00000 -0.00134 -0.00280 123 3S -0.00449 0.00804 0.00000 0.00868 0.00662 124 3PX 0.00000 0.00000 -0.01888 0.00000 0.00000 125 3PY -0.00180 0.00032 0.00000 0.00068 0.00420 126 3PZ 0.00191 -0.00471 0.00000 -0.00280 -0.00265 127 15 H 1S 0.00399 -0.00671 0.00000 -0.01096 -0.01364 128 2S -0.00238 0.00371 0.00000 -0.00019 -0.00587 129 16 H 1S 0.00007 -0.00080 0.00000 -0.00280 -0.00182 130 2S 0.00141 -0.00400 0.00000 0.00071 -0.00012 131 17 H 1S 0.00319 -0.00435 0.00000 -0.00522 -0.00989 132 2S 0.00711 -0.00937 0.00000 -0.01025 -0.01916 133 18 H 1S -0.00101 0.00154 0.00000 -0.00368 -0.00004 134 2S -0.00126 0.00254 0.00000 -0.00574 0.00059 135 19 H 1S -0.06688 0.10756 0.00000 0.14454 -0.20135 136 2S -0.00930 0.02789 0.00000 0.09143 -0.13136 137 20 H 1S 0.01250 -0.02540 0.00000 0.03565 0.01087 138 2S 0.01552 -0.02045 0.00000 0.04747 0.00701 139 21 H 1S 0.00043 -0.00017 0.00000 -0.00048 -0.00123 140 2S 0.00049 -0.00073 0.00000 -0.00138 -0.00105 141 22 H 1S 0.00034 -0.00039 0.00000 0.00056 -0.00004 142 2S 0.00072 -0.00032 0.00000 -0.00002 -0.00184 96 97 98 99 100 96 3S 0.26253 97 3PX 0.00000 0.23927 98 3PY 0.00996 0.00000 0.08731 99 3PZ -0.01550 0.00000 -0.04328 0.12045 100 12 C 1S 0.02031 0.00000 0.00153 0.00272 2.05133 101 2S 0.05397 0.00000 -0.04298 0.02308 -0.01653 102 2PX 0.00000 0.22954 0.00000 0.00000 0.00000 103 2PY 0.14464 0.00000 -0.12123 0.00144 -0.00459 104 2PZ -0.03520 0.00000 0.03549 -0.02603 0.00343 105 3S 0.04167 0.00000 -0.04178 0.00030 -0.24188 106 3PX 0.00000 0.22182 0.00000 0.00000 0.00000 107 3PY 0.04178 0.00000 -0.04666 -0.01896 -0.00929 108 3PZ 0.00030 0.00000 0.01896 -0.04386 -0.00857 109 13 C 1S -0.00222 0.00000 0.00052 -0.00122 0.00036 110 2S -0.00220 0.00000 0.00091 -0.00052 -0.00102 111 2PX 0.00000 -0.00462 0.00000 0.00000 0.00000 112 2PY -0.00459 0.00000 -0.00228 -0.00263 0.00039 113 2PZ -0.00715 0.00000 0.00190 -0.00638 0.00138 114 3S 0.00083 0.00000 0.00486 0.00794 -0.00449 115 3PX 0.00000 -0.00996 0.00000 0.00000 0.00000 116 3PY -0.00486 0.00000 -0.00323 -0.00068 0.00180 117 3PZ -0.00794 0.00000 -0.00068 -0.01045 0.00191 118 14 C 1S -0.00449 0.00000 -0.00180 -0.00191 0.00025 119 2S 0.00804 0.00000 0.00032 0.00471 -0.00038 120 2PX 0.00000 -0.01888 0.00000 0.00000 0.00000 121 2PY 0.00868 0.00000 0.00068 0.00280 -0.00039 122 2PZ -0.00662 0.00000 -0.00420 -0.00265 0.00118 123 3S 0.01272 0.00000 0.00305 0.00105 -0.00222 124 3PX 0.00000 -0.02436 0.00000 0.00000 0.00000 125 3PY 0.00305 0.00000 -0.00112 0.00265 0.00052 126 3PZ -0.00105 0.00000 -0.00265 0.00389 0.00122 127 15 H 1S -0.00162 0.00000 0.00070 -0.00154 0.00007 128 2S 0.00124 0.00000 0.00432 -0.00600 0.00141 129 16 H 1S 0.00094 0.00000 -0.00508 -0.00051 0.00399 130 2S -0.00046 0.00000 -0.00134 0.00398 -0.00238 131 17 H 1S -0.01655 0.00000 -0.00572 -0.00933 -0.00101 132 2S -0.01482 0.00000 -0.00467 -0.00941 -0.00126 133 18 H 1S 0.00283 0.00000 -0.00525 0.00128 0.00319 134 2S 0.00330 0.00000 -0.00795 -0.00002 0.00711 135 19 H 1S 0.10964 0.00000 0.09594 -0.13740 0.01250 136 2S 0.02574 0.00000 0.05786 -0.08545 0.01552 137 20 H 1S -0.01180 0.00000 0.00443 0.03598 -0.06688 138 2S -0.01218 0.00000 0.01081 0.01846 -0.00930 139 21 H 1S -0.00470 0.00000 0.00203 -0.00380 0.00034 140 2S -0.00424 0.00000 0.00026 -0.00271 0.00072 141 22 H 1S 0.00381 0.00000 -0.00199 0.00249 0.00043 142 2S 0.00005 0.00000 -0.00161 -0.00019 0.00049 101 102 103 104 105 101 2S 0.23774 102 2PX 0.00000 0.26296 103 2PY 0.01162 0.00000 0.37113 104 2PZ -0.00179 0.00000 0.01605 0.35051 105 3S 0.22915 0.00000 0.01431 -0.01029 0.26253 106 3PX 0.00000 0.24876 0.00000 0.00000 0.00000 107 3PY -0.01475 0.00000 0.16734 0.04334 -0.00996 108 3PZ -0.02476 0.00000 0.04578 0.18936 -0.01550 109 13 C 1S -0.00102 0.00000 0.00039 -0.00138 -0.00449 110 2S 0.00076 0.00000 -0.00106 0.00214 0.00804 111 2PX 0.00000 -0.01437 0.00000 0.00000 0.00000 112 2PY -0.00106 0.00000 0.00123 -0.00134 -0.00868 113 2PZ -0.00214 0.00000 0.00134 -0.00280 -0.00662 114 3S 0.00804 0.00000 -0.00868 0.00662 0.01272 115 3PX 0.00000 -0.01888 0.00000 0.00000 0.00000 116 3PY -0.00032 0.00000 0.00068 -0.00420 -0.00305 117 3PZ -0.00471 0.00000 0.00280 -0.00265 -0.00105 118 14 C 1S -0.00038 0.00000 0.00039 -0.00118 -0.00222 119 2S 0.00072 0.00000 -0.00104 0.00117 -0.00220 120 2PX 0.00000 -0.00082 0.00000 0.00000 0.00000 121 2PY 0.00104 0.00000 -0.00173 0.00246 0.00459 122 2PZ -0.00117 0.00000 0.00246 -0.00391 -0.00715 123 3S -0.00220 0.00000 -0.00459 0.00715 0.00083 124 3PX 0.00000 -0.00462 0.00000 0.00000 0.00000 125 3PY 0.00091 0.00000 -0.00228 -0.00190 0.00486 126 3PZ 0.00052 0.00000 0.00263 -0.00638 -0.00794 127 15 H 1S -0.00080 0.00000 0.00280 -0.00182 0.00094 128 2S -0.00400 0.00000 -0.00071 -0.00012 -0.00046 129 16 H 1S -0.00671 0.00000 0.01096 -0.01364 -0.00162 130 2S 0.00371 0.00000 0.00019 -0.00587 0.00124 131 17 H 1S 0.00154 0.00000 0.00368 -0.00004 0.00283 132 2S 0.00254 0.00000 0.00574 0.00059 0.00330 133 18 H 1S -0.00435 0.00000 0.00522 -0.00989 -0.01655 134 2S -0.00937 0.00000 0.01025 -0.01916 -0.01482 135 19 H 1S -0.02540 0.00000 -0.03565 0.01087 -0.01180 136 2S -0.02045 0.00000 -0.04747 0.00701 -0.01218 137 20 H 1S 0.10756 0.00000 -0.14454 -0.20135 0.10964 138 2S 0.02789 0.00000 -0.09143 -0.13136 0.02574 139 21 H 1S -0.00039 0.00000 -0.00056 -0.00004 0.00381 140 2S -0.00032 0.00000 0.00002 -0.00184 0.00005 141 22 H 1S -0.00017 0.00000 0.00048 -0.00123 -0.00470 142 2S -0.00073 0.00000 0.00138 -0.00105 -0.00424 106 107 108 109 110 106 3PX 0.23927 107 3PY 0.00000 0.08731 108 3PZ 0.00000 0.04328 0.12045 109 13 C 1S 0.00000 0.00180 -0.00191 2.05133 110 2S 0.00000 -0.00032 0.00471 -0.01653 0.23774 111 2PX -0.01888 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00068 -0.00280 -0.00459 0.01162 113 2PZ 0.00000 0.00420 -0.00265 -0.00343 0.00179 114 3S 0.00000 -0.00305 0.00105 -0.24188 0.22915 115 3PX -0.02436 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 -0.00112 -0.00265 -0.00929 -0.01475 117 3PZ 0.00000 0.00265 0.00389 0.00857 0.02476 118 14 C 1S 0.00000 -0.00052 -0.00122 0.01794 -0.03957 119 2S 0.00000 -0.00091 -0.00052 -0.03957 0.05299 120 2PX -0.00462 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.00228 0.00263 0.07818 -0.13393 122 2PZ 0.00000 -0.00190 -0.00638 -0.00056 -0.00030 123 3S 0.00000 -0.00486 0.00794 0.02031 0.05397 124 3PX -0.00996 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 -0.00323 0.00068 0.00153 -0.04298 126 3PZ 0.00000 0.00068 -0.01045 -0.00272 -0.02308 127 15 H 1S 0.00000 0.00508 -0.00051 -0.00101 0.00154 128 2S 0.00000 0.00134 0.00398 -0.00126 0.00254 129 16 H 1S 0.00000 -0.00070 -0.00154 0.00319 -0.00435 130 2S 0.00000 -0.00432 -0.00600 0.00711 -0.00937 131 17 H 1S 0.00000 0.00525 0.00128 0.00007 -0.00080 132 2S 0.00000 0.00795 -0.00002 0.00141 -0.00400 133 18 H 1S 0.00000 0.00572 -0.00933 0.00399 -0.00671 134 2S 0.00000 0.00467 -0.00941 -0.00238 0.00371 135 19 H 1S 0.00000 -0.00443 0.03598 0.00043 -0.00017 136 2S 0.00000 -0.01081 0.01846 0.00049 -0.00073 137 20 H 1S 0.00000 -0.09594 -0.13740 0.00034 -0.00039 138 2S 0.00000 -0.05786 -0.08545 0.00072 -0.00032 139 21 H 1S 0.00000 0.00199 0.00249 -0.06688 0.10756 140 2S 0.00000 0.00161 -0.00019 -0.00930 0.02789 141 22 H 1S 0.00000 -0.00203 -0.00380 0.01250 -0.02540 142 2S 0.00000 -0.00026 -0.00271 0.01552 -0.02045 111 112 113 114 115 111 2PX 0.26296 112 2PY 0.00000 0.37113 113 2PZ 0.00000 -0.01605 0.35051 114 3S 0.00000 0.01431 0.01029 0.26253 115 3PX 0.24876 0.00000 0.00000 0.00000 0.23927 116 3PY 0.00000 0.16734 -0.04334 -0.00996 0.00000 117 3PZ 0.00000 -0.04578 0.18936 0.01550 0.00000 118 14 C 1S 0.00000 -0.07818 -0.00056 0.02031 0.00000 119 2S 0.00000 0.13393 -0.00030 0.05397 0.00000 120 2PX 0.24133 0.00000 0.00000 0.00000 0.22954 121 2PY 0.00000 -0.28163 -0.01183 -0.14464 0.00000 122 2PZ 0.00000 0.01183 0.02424 0.03520 0.00000 123 3S 0.00000 0.14464 0.03520 0.04167 0.00000 124 3PX 0.22954 0.00000 0.00000 0.00000 0.22182 125 3PY 0.00000 -0.12123 -0.03549 -0.04178 0.00000 126 3PZ 0.00000 -0.00144 -0.02603 -0.00030 0.00000 127 15 H 1S 0.00000 0.00368 0.00004 0.00283 0.00000 128 2S 0.00000 0.00574 -0.00059 0.00330 0.00000 129 16 H 1S 0.00000 0.00522 0.00989 -0.01655 0.00000 130 2S 0.00000 0.01025 0.01916 -0.01482 0.00000 131 17 H 1S 0.00000 0.00280 0.00182 0.00094 0.00000 132 2S 0.00000 -0.00071 0.00012 -0.00046 0.00000 133 18 H 1S 0.00000 0.01096 0.01364 -0.00162 0.00000 134 2S 0.00000 0.00019 0.00587 0.00124 0.00000 135 19 H 1S 0.00000 0.00048 0.00123 -0.00470 0.00000 136 2S 0.00000 0.00138 0.00105 -0.00424 0.00000 137 20 H 1S 0.00000 -0.00056 0.00004 0.00381 0.00000 138 2S 0.00000 0.00002 0.00184 0.00005 0.00000 139 21 H 1S 0.00000 -0.14454 0.20135 0.10964 0.00000 140 2S 0.00000 -0.09143 0.13136 0.02574 0.00000 141 22 H 1S 0.00000 -0.03565 -0.01087 -0.01180 0.00000 142 2S 0.00000 -0.04747 -0.00701 -0.01218 0.00000 116 117 118 119 120 116 3PY 0.08731 117 3PZ -0.04328 0.12045 118 14 C 1S -0.00153 -0.00272 2.05133 119 2S 0.04298 -0.02308 -0.01653 0.23774 120 2PX 0.00000 0.00000 0.00000 0.00000 0.26296 121 2PY -0.12123 0.00144 0.00459 -0.01162 0.00000 122 2PZ 0.03549 -0.02603 -0.00343 0.00179 0.00000 123 3S 0.04178 -0.00030 -0.24188 0.22915 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.24876 125 3PY -0.04666 -0.01896 0.00929 0.01475 0.00000 126 3PZ 0.01896 -0.04386 0.00857 0.02476 0.00000 127 15 H 1S 0.00525 -0.00128 0.00319 -0.00435 0.00000 128 2S 0.00795 0.00002 0.00711 -0.00937 0.00000 129 16 H 1S 0.00572 0.00933 -0.00101 0.00154 0.00000 130 2S 0.00467 0.00941 -0.00126 0.00254 0.00000 131 17 H 1S 0.00508 0.00051 0.00399 -0.00671 0.00000 132 2S 0.00134 -0.00398 -0.00238 0.00371 0.00000 133 18 H 1S -0.00070 0.00154 0.00007 -0.00080 0.00000 134 2S -0.00432 0.00600 0.00141 -0.00400 0.00000 135 19 H 1S -0.00203 0.00380 0.00034 -0.00039 0.00000 136 2S -0.00026 0.00271 0.00072 -0.00032 0.00000 137 20 H 1S 0.00199 -0.00249 0.00043 -0.00017 0.00000 138 2S 0.00161 0.00019 0.00049 -0.00073 0.00000 139 21 H 1S -0.09594 0.13740 0.01250 -0.02540 0.00000 140 2S -0.05786 0.08545 0.01552 -0.02045 0.00000 141 22 H 1S -0.00443 -0.03598 -0.06688 0.10756 0.00000 142 2S -0.01081 -0.01846 -0.00930 0.02789 0.00000 121 122 123 124 125 121 2PY 0.37113 122 2PZ 0.01605 0.35051 123 3S -0.01431 0.01029 0.26253 124 3PX 0.00000 0.00000 0.00000 0.23927 125 3PY 0.16734 0.04334 0.00996 0.00000 0.08731 126 3PZ 0.04578 0.18936 0.01550 0.00000 0.04328 127 15 H 1S -0.00522 0.00989 -0.01655 0.00000 -0.00572 128 2S -0.01025 0.01916 -0.01482 0.00000 -0.00467 129 16 H 1S -0.00368 0.00004 0.00283 0.00000 -0.00525 130 2S -0.00574 -0.00059 0.00330 0.00000 -0.00795 131 17 H 1S -0.01096 0.01364 -0.00162 0.00000 0.00070 132 2S -0.00019 0.00587 0.00124 0.00000 0.00432 133 18 H 1S -0.00280 0.00182 0.00094 0.00000 -0.00508 134 2S 0.00071 0.00012 -0.00046 0.00000 -0.00134 135 19 H 1S 0.00056 0.00004 0.00381 0.00000 -0.00199 136 2S -0.00002 0.00184 0.00005 0.00000 -0.00161 137 20 H 1S -0.00048 0.00123 -0.00470 0.00000 0.00203 138 2S -0.00138 0.00105 -0.00424 0.00000 0.00026 139 21 H 1S 0.03565 -0.01087 -0.01180 0.00000 0.00443 140 2S 0.04747 -0.00701 -0.01218 0.00000 0.01081 141 22 H 1S 0.14454 0.20135 0.10964 0.00000 0.09594 142 2S 0.09143 0.13136 0.02574 0.00000 0.05786 126 127 128 129 130 126 3PZ 0.12045 127 15 H 1S 0.00933 0.22299 128 2S 0.00941 0.12840 0.08292 129 16 H 1S -0.00128 -0.00214 -0.00364 0.22299 130 2S 0.00002 -0.00364 -0.00594 0.12840 0.08292 131 17 H 1S 0.00154 -0.01835 -0.00635 0.00008 0.00017 132 2S 0.00600 -0.00635 -0.00218 0.00017 0.00079 133 18 H 1S 0.00051 0.00008 0.00017 -0.01835 -0.00635 134 2S -0.00398 0.00017 0.00079 -0.00635 -0.00218 135 19 H 1S -0.00249 0.00290 0.00799 -0.00159 -0.00246 136 2S 0.00019 0.00869 0.00793 -0.00082 -0.00034 137 20 H 1S 0.00380 -0.00159 -0.00246 0.00290 0.00799 138 2S 0.00271 -0.00082 -0.00034 0.00869 0.00793 139 21 H 1S -0.03598 -0.00139 -0.00242 -0.00006 0.00100 140 2S -0.01846 -0.00138 -0.00244 0.00045 0.00240 141 22 H 1S 0.13740 -0.00006 0.00100 -0.00139 -0.00242 142 2S 0.08545 0.00045 0.00240 -0.00138 -0.00244 131 132 133 134 135 131 17 H 1S 0.22299 132 2S 0.12840 0.08292 133 18 H 1S -0.00214 -0.00364 0.22299 134 2S -0.00364 -0.00594 0.12840 0.08292 135 19 H 1S -0.00006 0.00100 -0.00139 -0.00242 0.22061 136 2S 0.00045 0.00240 -0.00138 -0.00244 0.12292 137 20 H 1S -0.00139 -0.00242 -0.00006 0.00100 -0.01562 138 2S -0.00138 -0.00244 0.00045 0.00240 -0.00251 139 21 H 1S -0.00159 -0.00246 0.00290 0.00799 0.00067 140 2S -0.00082 -0.00034 0.00869 0.00793 0.00005 141 22 H 1S 0.00290 0.00799 -0.00159 -0.00246 0.00014 142 2S 0.00869 0.00793 -0.00082 -0.00034 0.00105 136 137 138 139 140 136 2S 0.07555 137 20 H 1S -0.00251 0.22061 138 2S 0.00345 0.12292 0.07555 139 21 H 1S 0.00005 0.00014 0.00105 0.22061 140 2S 0.00025 0.00105 0.00163 0.12292 0.07555 141 22 H 1S 0.00105 0.00067 0.00005 -0.01562 -0.00251 142 2S 0.00163 0.00005 0.00025 -0.00251 0.00345 141 142 141 22 H 1S 0.22061 142 2S 0.12292 0.07555 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05357 2 2S -0.00329 0.24654 3 2PX 0.00000 0.00000 0.27974 4 2PY 0.00000 0.00000 0.00000 0.37596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40117 6 3S -0.04799 0.16920 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13736 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13570 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12137 10 2 C 1S 0.00000 -0.00060 0.00000 0.00000 -0.00269 11 2S -0.00060 0.00957 0.00000 0.00000 0.03465 12 2PX 0.00000 0.00000 0.01687 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00236 0.00000 14 2PZ -0.00269 0.03465 0.00000 0.00000 0.09503 15 3S 0.00123 0.02019 0.00000 0.00000 0.02241 16 3PX 0.00000 0.00000 0.03252 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.01406 0.00000 18 3PZ -0.00268 0.04850 0.00000 0.00000 0.02135 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00003 0.00000 -0.00003 -0.00014 21 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 22 2PY 0.00000 -0.00005 0.00000 -0.00003 -0.00017 23 2PZ 0.00000 -0.00011 0.00000 -0.00007 -0.00035 24 3S 0.00001 -0.00067 0.00000 0.00021 -0.00169 25 3PX 0.00000 0.00000 -0.00082 0.00000 0.00000 26 3PY -0.00007 0.00081 0.00000 -0.00024 -0.00162 27 3PZ 0.00017 -0.00353 0.00000 0.00216 -0.00268 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 -0.00003 0.00000 -0.00003 -0.00014 30 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 31 2PY 0.00000 -0.00005 0.00000 -0.00003 -0.00017 32 2PZ 0.00000 -0.00011 0.00000 -0.00007 -0.00035 33 3S 0.00001 -0.00067 0.00000 0.00021 -0.00169 34 3PX 0.00000 0.00000 -0.00082 0.00000 0.00000 35 3PY -0.00007 0.00081 0.00000 -0.00024 -0.00162 36 3PZ 0.00017 -0.00353 0.00000 0.00216 -0.00268 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 39 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 40 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00002 41 2PZ 0.00000 -0.00001 0.00000 -0.00003 0.00001 42 3S 0.00000 0.00016 0.00000 -0.00139 -0.00015 43 3PX 0.00000 0.00000 -0.00106 0.00000 0.00000 44 3PY -0.00002 0.00073 0.00000 -0.00063 -0.00048 45 3PZ 0.00002 -0.00022 0.00000 -0.00107 0.00012 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00002 50 2PZ 0.00000 -0.00001 0.00000 -0.00003 0.00001 51 3S 0.00000 0.00016 0.00000 -0.00139 -0.00015 52 3PX 0.00000 0.00000 -0.00106 0.00000 0.00000 53 3PY -0.00002 0.00073 0.00000 -0.00063 -0.00048 54 3PZ 0.00002 -0.00022 0.00000 -0.00107 0.00012 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00004 0.00000 -0.00019 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00018 0.00000 -0.00065 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00008 -0.00195 0.00000 -0.00176 -0.00004 61 3PX 0.00000 0.00000 -0.00043 0.00000 0.00000 62 3PY 0.00029 -0.00489 0.00000 -0.00538 -0.00011 63 3PZ 0.00000 0.00001 0.00000 0.00009 0.00015 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 -0.00004 0.00000 -0.00019 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 -0.00018 0.00000 -0.00065 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00008 -0.00195 0.00000 -0.00176 -0.00004 70 3PX 0.00000 0.00000 -0.00043 0.00000 0.00000 71 3PY 0.00029 -0.00489 0.00000 -0.00538 -0.00011 72 3PZ 0.00000 0.00001 0.00000 0.00009 0.00015 73 9 C 1S 0.00000 -0.00035 0.00000 -0.00120 -0.00051 74 2S -0.00034 0.00684 0.00000 0.01897 0.00783 75 2PX 0.00000 0.00000 0.00964 0.00000 0.00000 76 2PY -0.00131 0.01941 0.00000 0.03716 0.02212 77 2PZ -0.00055 0.00827 0.00000 0.02564 0.00220 78 3S 0.00103 0.00763 0.00000 0.01590 0.00721 79 3PX 0.00000 0.00000 0.01966 0.00000 0.00000 80 3PY 0.00058 0.00457 0.00000 0.00803 0.00608 81 3PZ -0.00049 0.01134 0.00000 0.00807 -0.00512 82 10 C 1S 0.00000 -0.00035 0.00000 -0.00120 -0.00051 83 2S -0.00034 0.00684 0.00000 0.01897 0.00783 84 2PX 0.00000 0.00000 0.00964 0.00000 0.00000 85 2PY -0.00131 0.01941 0.00000 0.03716 0.02212 86 2PZ -0.00055 0.00827 0.00000 0.02564 0.00220 87 3S 0.00103 0.00763 0.00000 0.01590 0.00721 88 3PX 0.00000 0.00000 0.01966 0.00000 0.00000 89 3PY 0.00058 0.00457 0.00000 0.00803 0.00608 90 3PZ -0.00049 0.01134 0.00000 0.00807 -0.00512 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00001 0.00000 0.00001 0.00010 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 99 3PZ 0.00000 0.00003 0.00000 0.00004 0.00021 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00001 0.00000 0.00001 0.00010 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 108 3PZ 0.00000 0.00003 0.00000 0.00004 0.00021 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00009 0.00000 -0.00002 -0.00031 111 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 112 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00009 113 2PZ 0.00000 -0.00027 0.00000 -0.00020 -0.00076 114 3S 0.00010 -0.00145 0.00000 -0.00089 -0.00421 115 3PX 0.00000 0.00000 -0.00256 0.00000 0.00000 116 3PY 0.00000 -0.00021 0.00000 -0.00028 0.00021 117 3PZ 0.00021 -0.00261 0.00000 -0.00309 -0.00452 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00009 0.00000 -0.00002 -0.00031 120 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 121 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00009 122 2PZ 0.00000 -0.00027 0.00000 -0.00020 -0.00076 123 3S 0.00010 -0.00145 0.00000 -0.00089 -0.00421 124 3PX 0.00000 0.00000 -0.00256 0.00000 0.00000 125 3PY 0.00000 -0.00021 0.00000 -0.00028 0.00021 126 3PZ 0.00021 -0.00261 0.00000 -0.00309 -0.00452 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00006 0.00000 0.00031 0.00001 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00006 0.00000 0.00031 0.00001 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00008 0.00000 0.00006 0.00024 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00008 0.00000 0.00006 0.00024 6 7 8 9 10 6 3S 0.25434 7 3PX 0.00000 0.21218 8 3PY 0.00000 0.00000 0.19125 9 3PZ 0.00000 0.00000 0.00000 0.18476 10 2 C 1S 0.00123 0.00000 0.00000 -0.00268 2.05357 11 2S 0.02019 0.00000 0.00000 0.04850 -0.00329 12 2PX 0.00000 0.03252 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.01406 0.00000 0.00000 14 2PZ 0.02241 0.00000 0.00000 0.02135 0.00000 15 3S 0.02511 0.00000 0.00000 0.01560 -0.04799 16 3PX 0.00000 0.06889 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.06010 0.00000 0.00000 18 3PZ 0.01560 0.00000 0.00000 -0.00109 0.00000 19 3 C 1S 0.00000 0.00000 0.00019 -0.00008 0.00000 20 2S -0.00090 0.00000 -0.00298 -0.00094 -0.00034 21 2PX 0.00000 -0.00066 0.00000 0.00000 0.00000 22 2PY 0.00010 0.00000 -0.00085 0.00074 -0.00131 23 2PZ -0.00014 0.00000 -0.00021 0.00017 -0.00055 24 3S -0.00495 0.00000 -0.00261 -0.00525 0.00103 25 3PX 0.00000 -0.00510 0.00000 0.00000 0.00000 26 3PY 0.00064 0.00000 0.00048 -0.00621 0.00058 27 3PZ -0.00100 0.00000 0.01056 0.00433 -0.00049 28 4 C 1S 0.00000 0.00000 0.00019 -0.00008 0.00000 29 2S -0.00090 0.00000 -0.00298 -0.00094 -0.00034 30 2PX 0.00000 -0.00066 0.00000 0.00000 0.00000 31 2PY 0.00010 0.00000 -0.00085 0.00074 -0.00131 32 2PZ -0.00014 0.00000 -0.00021 0.00017 -0.00055 33 3S -0.00495 0.00000 -0.00261 -0.00525 0.00103 34 3PX 0.00000 -0.00510 0.00000 0.00000 0.00000 35 3PY 0.00064 0.00000 0.00048 -0.00621 0.00058 36 3PZ -0.00100 0.00000 0.01056 0.00433 -0.00049 37 5 C 1S 0.00000 0.00000 0.00002 -0.00001 0.00000 38 2S 0.00008 0.00000 0.00104 0.00048 0.00000 39 2PX 0.00000 -0.00100 0.00000 0.00000 0.00000 40 2PY -0.00108 0.00000 0.00020 -0.00079 0.00000 41 2PZ -0.00039 0.00000 -0.00082 0.00015 0.00000 42 3S 0.00167 0.00000 -0.00354 -0.00019 0.00008 43 3PX 0.00000 -0.00767 0.00000 0.00000 0.00000 44 3PY -0.00266 0.00000 -0.00218 -0.00587 0.00029 45 3PZ -0.00153 0.00000 -0.00486 0.00029 0.00000 46 6 C 1S 0.00000 0.00000 0.00002 -0.00001 0.00000 47 2S 0.00008 0.00000 0.00104 0.00048 0.00000 48 2PX 0.00000 -0.00100 0.00000 0.00000 0.00000 49 2PY -0.00108 0.00000 0.00020 -0.00079 0.00000 50 2PZ -0.00039 0.00000 -0.00082 0.00015 0.00000 51 3S 0.00167 0.00000 -0.00354 -0.00019 0.00008 52 3PX 0.00000 -0.00767 0.00000 0.00000 0.00000 53 3PY -0.00266 0.00000 -0.00218 -0.00587 0.00029 54 3PZ -0.00153 0.00000 -0.00486 0.00029 0.00000 55 7 C 1S 0.00001 0.00000 0.00017 0.00000 0.00000 56 2S -0.00171 0.00000 -0.00555 0.00005 0.00000 57 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 58 2PY -0.00222 0.00000 -0.00600 -0.00015 0.00000 59 2PZ 0.00001 0.00000 0.00015 0.00053 0.00000 60 3S -0.00904 0.00000 -0.00499 -0.00012 0.00000 61 3PX 0.00000 -0.00362 0.00000 0.00000 0.00000 62 3PY -0.00905 0.00000 -0.00606 -0.00072 -0.00002 63 3PZ -0.00001 0.00000 0.00045 0.00146 0.00002 64 8 C 1S 0.00001 0.00000 0.00017 0.00000 0.00000 65 2S -0.00171 0.00000 -0.00555 0.00005 0.00000 66 2PX 0.00000 -0.00044 0.00000 0.00000 0.00000 67 2PY -0.00222 0.00000 -0.00600 -0.00015 0.00000 68 2PZ 0.00001 0.00000 0.00015 0.00053 0.00000 69 3S -0.00904 0.00000 -0.00499 -0.00012 0.00000 70 3PX 0.00000 -0.00362 0.00000 0.00000 0.00000 71 3PY -0.00905 0.00000 -0.00606 -0.00072 -0.00002 72 3PZ -0.00001 0.00000 0.00045 0.00146 0.00002 73 9 C 1S 0.00222 0.00000 -0.00163 -0.00038 0.00000 74 2S 0.00643 0.00000 0.02951 0.00565 0.00000 75 2PX 0.00000 0.01987 0.00000 0.00000 0.00000 76 2PY 0.02208 0.00000 0.01483 0.01769 0.00000 77 2PZ 0.01084 0.00000 0.01363 -0.00849 0.00000 78 3S -0.00357 0.00000 0.01655 -0.00178 0.00001 79 3PX 0.00000 0.04053 0.00000 0.00000 0.00000 80 3PY 0.00811 0.00000 -0.00325 -0.00276 -0.00007 81 3PZ 0.01409 0.00000 -0.00299 -0.02836 0.00017 82 10 C 1S 0.00222 0.00000 -0.00163 -0.00038 0.00000 83 2S 0.00643 0.00000 0.02951 0.00565 0.00000 84 2PX 0.00000 0.01987 0.00000 0.00000 0.00000 85 2PY 0.02208 0.00000 0.01483 0.01769 0.00000 86 2PZ 0.01084 0.00000 0.01363 -0.00849 0.00000 87 3S -0.00357 0.00000 0.01655 -0.00178 0.00001 88 3PX 0.00000 0.04053 0.00000 0.00000 0.00000 89 3PY 0.00811 0.00000 -0.00325 -0.00276 -0.00007 90 3PZ 0.01409 0.00000 -0.00299 -0.02836 0.00017 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 -0.00002 0.00009 0.00000 93 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00000 0.00011 0.00000 95 2PZ 0.00002 0.00000 -0.00006 0.00022 0.00000 96 3S 0.00004 0.00000 0.00005 0.00120 0.00010 97 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 98 3PY 0.00019 0.00000 0.00014 0.00044 0.00000 99 3PZ 0.00031 0.00000 0.00009 0.00205 0.00021 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00001 0.00000 -0.00002 0.00009 0.00000 102 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PY 0.00002 0.00000 0.00000 0.00011 0.00000 104 2PZ 0.00002 0.00000 -0.00006 0.00022 0.00000 105 3S 0.00004 0.00000 0.00005 0.00120 0.00010 106 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 107 3PY 0.00019 0.00000 0.00014 0.00044 0.00000 108 3PZ 0.00031 0.00000 0.00009 0.00205 0.00021 109 13 C 1S 0.00007 0.00000 -0.00010 0.00074 0.00000 110 2S -0.00243 0.00000 0.00048 -0.00353 0.00000 111 2PX 0.00000 -0.00197 0.00000 0.00000 0.00000 112 2PY -0.00064 0.00000 -0.00016 0.00499 0.00000 113 2PZ -0.00462 0.00000 0.00021 -0.00757 0.00000 114 3S -0.00766 0.00000 -0.00179 -0.00993 0.00000 115 3PX 0.00000 -0.01173 0.00000 0.00000 0.00000 116 3PY -0.00106 0.00000 -0.00159 0.00760 0.00000 117 3PZ -0.01119 0.00000 -0.00512 -0.00802 0.00000 118 14 C 1S 0.00007 0.00000 -0.00010 0.00074 0.00000 119 2S -0.00243 0.00000 0.00048 -0.00353 0.00000 120 2PX 0.00000 -0.00197 0.00000 0.00000 0.00000 121 2PY -0.00064 0.00000 -0.00016 0.00499 0.00000 122 2PZ -0.00462 0.00000 0.00021 -0.00757 0.00000 123 3S -0.00766 0.00000 -0.00179 -0.00993 0.00000 124 3PX 0.00000 -0.01173 0.00000 0.00000 0.00000 125 3PY -0.00106 0.00000 -0.00159 0.00760 0.00000 126 3PZ -0.01119 0.00000 -0.00512 -0.00802 0.00000 127 15 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 128 2S 0.00030 0.00000 -0.00021 0.00006 0.00000 129 16 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 130 2S 0.00030 0.00000 -0.00021 0.00006 0.00000 131 17 H 1S 0.00002 0.00000 0.00008 0.00006 0.00000 132 2S 0.00041 0.00000 0.00226 0.00030 0.00000 133 18 H 1S 0.00002 0.00000 0.00008 0.00006 0.00000 134 2S 0.00041 0.00000 0.00226 0.00030 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00003 0.00000 0.00001 -0.00011 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00003 0.00000 0.00001 -0.00011 0.00000 139 21 H 1S 0.00008 0.00000 0.00003 -0.00009 0.00000 140 2S 0.00106 0.00000 0.00019 0.00051 0.00000 141 22 H 1S 0.00008 0.00000 0.00003 -0.00009 0.00000 142 2S 0.00106 0.00000 0.00019 0.00051 0.00000 11 12 13 14 15 11 2S 0.24654 12 2PX 0.00000 0.27974 13 2PY 0.00000 0.00000 0.37596 14 2PZ 0.00000 0.00000 0.00000 0.40117 15 3S 0.16920 0.00000 0.00000 0.00000 0.25434 16 3PX 0.00000 0.13736 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13570 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.12137 0.00000 19 3 C 1S -0.00035 0.00000 -0.00120 -0.00051 0.00222 20 2S 0.00684 0.00000 0.01897 0.00783 0.00643 21 2PX 0.00000 0.00964 0.00000 0.00000 0.00000 22 2PY 0.01941 0.00000 0.03716 0.02212 0.02208 23 2PZ 0.00827 0.00000 0.02564 0.00220 0.01084 24 3S 0.00763 0.00000 0.01590 0.00721 -0.00357 25 3PX 0.00000 0.01966 0.00000 0.00000 0.00000 26 3PY 0.00457 0.00000 0.00803 0.00608 0.00811 27 3PZ 0.01134 0.00000 0.00807 -0.00512 0.01409 28 4 C 1S -0.00035 0.00000 -0.00120 -0.00051 0.00222 29 2S 0.00684 0.00000 0.01897 0.00783 0.00643 30 2PX 0.00000 0.00964 0.00000 0.00000 0.00000 31 2PY 0.01941 0.00000 0.03716 0.02212 0.02208 32 2PZ 0.00827 0.00000 0.02564 0.00220 0.01084 33 3S 0.00763 0.00000 0.01590 0.00721 -0.00357 34 3PX 0.00000 0.01966 0.00000 0.00000 0.00000 35 3PY 0.00457 0.00000 0.00803 0.00608 0.00811 36 3PZ 0.01134 0.00000 0.00807 -0.00512 0.01409 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 38 2S -0.00004 0.00000 -0.00019 0.00000 -0.00171 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00018 0.00000 -0.00065 0.00000 -0.00222 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 42 3S -0.00195 0.00000 -0.00176 -0.00004 -0.00904 43 3PX 0.00000 -0.00043 0.00000 0.00000 0.00000 44 3PY -0.00489 0.00000 -0.00538 -0.00011 -0.00905 45 3PZ 0.00001 0.00000 0.00009 0.00015 -0.00001 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 47 2S -0.00004 0.00000 -0.00019 0.00000 -0.00171 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00018 0.00000 -0.00065 0.00000 -0.00222 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00195 0.00000 -0.00176 -0.00004 -0.00904 52 3PX 0.00000 -0.00043 0.00000 0.00000 0.00000 53 3PY -0.00489 0.00000 -0.00538 -0.00011 -0.00905 54 3PZ 0.00001 0.00000 0.00009 0.00015 -0.00001 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 -0.00001 0.00000 0.00008 57 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 58 2PY -0.00001 0.00000 -0.00002 -0.00002 -0.00108 59 2PZ -0.00001 0.00000 -0.00003 0.00001 -0.00039 60 3S 0.00016 0.00000 -0.00139 -0.00015 0.00167 61 3PX 0.00000 -0.00106 0.00000 0.00000 0.00000 62 3PY 0.00073 0.00000 -0.00063 -0.00048 -0.00266 63 3PZ -0.00022 0.00000 -0.00107 0.00012 -0.00153 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 -0.00001 0.00000 0.00008 66 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 67 2PY -0.00001 0.00000 -0.00002 -0.00002 -0.00108 68 2PZ -0.00001 0.00000 -0.00003 0.00001 -0.00039 69 3S 0.00016 0.00000 -0.00139 -0.00015 0.00167 70 3PX 0.00000 -0.00106 0.00000 0.00000 0.00000 71 3PY 0.00073 0.00000 -0.00063 -0.00048 -0.00266 72 3PZ -0.00022 0.00000 -0.00107 0.00012 -0.00153 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00003 0.00000 -0.00003 -0.00014 -0.00090 75 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 76 2PY -0.00005 0.00000 -0.00003 -0.00017 0.00010 77 2PZ -0.00011 0.00000 -0.00007 -0.00035 -0.00014 78 3S -0.00067 0.00000 0.00021 -0.00169 -0.00495 79 3PX 0.00000 -0.00082 0.00000 0.00000 0.00000 80 3PY 0.00081 0.00000 -0.00024 -0.00162 0.00064 81 3PZ -0.00353 0.00000 0.00216 -0.00268 -0.00100 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 -0.00003 -0.00014 -0.00090 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY -0.00005 0.00000 -0.00003 -0.00017 0.00010 86 2PZ -0.00011 0.00000 -0.00007 -0.00035 -0.00014 87 3S -0.00067 0.00000 0.00021 -0.00169 -0.00495 88 3PX 0.00000 -0.00082 0.00000 0.00000 0.00000 89 3PY 0.00081 0.00000 -0.00024 -0.00162 0.00064 90 3PZ -0.00353 0.00000 0.00216 -0.00268 -0.00100 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 92 2S -0.00009 0.00000 -0.00002 -0.00031 -0.00243 93 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 94 2PY -0.00003 0.00000 0.00000 -0.00009 -0.00064 95 2PZ -0.00027 0.00000 -0.00020 -0.00076 -0.00462 96 3S -0.00145 0.00000 -0.00089 -0.00421 -0.00766 97 3PX 0.00000 -0.00256 0.00000 0.00000 0.00000 98 3PY -0.00021 0.00000 -0.00028 0.00021 -0.00106 99 3PZ -0.00261 0.00000 -0.00309 -0.00452 -0.01119 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 101 2S -0.00009 0.00000 -0.00002 -0.00031 -0.00243 102 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 103 2PY -0.00003 0.00000 0.00000 -0.00009 -0.00064 104 2PZ -0.00027 0.00000 -0.00020 -0.00076 -0.00462 105 3S -0.00145 0.00000 -0.00089 -0.00421 -0.00766 106 3PX 0.00000 -0.00256 0.00000 0.00000 0.00000 107 3PY -0.00021 0.00000 -0.00028 0.00021 -0.00106 108 3PZ -0.00261 0.00000 -0.00309 -0.00452 -0.01119 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 3S 0.00001 0.00000 0.00001 0.00010 0.00004 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 -0.00002 0.00019 117 3PZ 0.00003 0.00000 0.00004 0.00021 0.00031 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 123 3S 0.00001 0.00000 0.00001 0.00010 0.00004 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 -0.00002 0.00019 126 3PZ 0.00003 0.00000 0.00004 0.00021 0.00031 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 128 2S 0.00006 0.00000 0.00031 0.00001 0.00041 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 130 2S 0.00006 0.00000 0.00031 0.00001 0.00041 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 132 2S 0.00000 0.00000 0.00000 0.00000 0.00030 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 134 2S 0.00000 0.00000 0.00000 0.00000 0.00030 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 136 2S 0.00008 0.00000 0.00006 0.00024 0.00106 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 138 2S 0.00008 0.00000 0.00006 0.00024 0.00106 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 16 17 18 19 20 16 3PX 0.21218 17 3PY 0.00000 0.19125 18 3PZ 0.00000 0.00000 0.18476 19 3 C 1S 0.00000 -0.00163 -0.00038 2.05125 20 2S 0.00000 0.02951 0.00565 -0.00316 0.24310 21 2PX 0.01987 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.01483 0.01769 0.00000 0.00000 23 2PZ 0.00000 0.01363 -0.00849 0.00000 0.00000 24 3S 0.00000 0.01655 -0.00178 -0.04502 0.17331 25 3PX 0.04053 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00325 -0.00276 0.00000 0.00000 27 3PZ 0.00000 -0.00299 -0.02836 0.00000 0.00000 28 4 C 1S 0.00000 -0.00163 -0.00038 0.00000 0.00000 29 2S 0.00000 0.02951 0.00565 0.00000 -0.00006 30 2PX 0.01987 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.01483 0.01769 0.00000 -0.00022 32 2PZ 0.00000 0.01363 -0.00849 0.00000 0.00000 33 3S 0.00000 0.01655 -0.00178 -0.00002 -0.00006 34 3PX 0.04053 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00325 -0.00276 0.00016 -0.00186 36 3PZ 0.00000 -0.00299 -0.02836 0.00000 0.00000 37 5 C 1S 0.00000 0.00017 0.00000 0.00000 -0.00047 38 2S 0.00000 -0.00555 0.00005 -0.00045 0.00837 39 2PX -0.00044 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.00600 -0.00015 -0.00161 0.02312 41 2PZ 0.00000 0.00015 0.00053 -0.00060 0.00824 42 3S 0.00000 -0.00499 -0.00012 -0.00021 0.02075 43 3PX -0.00362 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00606 -0.00072 -0.00142 0.02694 45 3PZ 0.00000 0.00045 0.00146 0.00013 0.00039 46 6 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00555 0.00005 0.00000 0.00000 48 2PX -0.00044 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00600 -0.00015 0.00000 0.00000 50 2PZ 0.00000 0.00015 0.00053 0.00000 0.00000 51 3S 0.00000 -0.00499 -0.00012 0.00000 -0.00001 52 3PX -0.00362 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.00606 -0.00072 0.00000 0.00000 54 3PZ 0.00000 0.00045 0.00146 0.00000 0.00001 55 7 C 1S 0.00000 0.00002 -0.00001 0.00000 0.00000 56 2S 0.00000 0.00104 0.00048 0.00000 -0.00001 57 2PX -0.00100 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00020 -0.00079 0.00000 -0.00002 59 2PZ 0.00000 -0.00082 0.00015 0.00000 -0.00011 60 3S 0.00000 -0.00354 -0.00019 0.00006 -0.00187 61 3PX -0.00767 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00218 -0.00587 0.00006 -0.00167 63 3PZ 0.00000 -0.00486 0.00029 0.00024 -0.00357 64 8 C 1S 0.00000 0.00002 -0.00001 0.00000 0.00000 65 2S 0.00000 0.00104 0.00048 0.00000 0.00000 66 2PX -0.00100 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00020 -0.00079 0.00000 0.00000 68 2PZ 0.00000 -0.00082 0.00015 0.00000 0.00000 69 3S 0.00000 -0.00354 -0.00019 0.00000 0.00000 70 3PX -0.00767 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 -0.00218 -0.00587 0.00000 0.00001 72 3PZ 0.00000 -0.00486 0.00029 0.00000 0.00000 73 9 C 1S 0.00000 0.00019 -0.00008 0.00000 0.00000 74 2S 0.00000 -0.00298 -0.00094 0.00000 0.00000 75 2PX -0.00066 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 -0.00085 0.00074 0.00000 0.00000 77 2PZ 0.00000 -0.00021 0.00017 0.00000 -0.00001 78 3S 0.00000 -0.00261 -0.00525 -0.00001 0.00029 79 3PX -0.00510 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00048 -0.00621 0.00000 0.00000 81 3PZ 0.00000 0.01056 0.00433 -0.00003 0.00121 82 10 C 1S 0.00000 0.00019 -0.00008 0.00000 0.00000 83 2S 0.00000 -0.00298 -0.00094 0.00000 0.00000 84 2PX -0.00066 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00085 0.00074 0.00000 0.00000 86 2PZ 0.00000 -0.00021 0.00017 0.00000 0.00000 87 3S 0.00000 -0.00261 -0.00525 0.00000 -0.00001 88 3PX -0.00510 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00048 -0.00621 0.00000 0.00003 90 3PZ 0.00000 0.01056 0.00433 0.00000 -0.00005 91 11 C 1S 0.00000 -0.00010 0.00074 0.00000 -0.00019 92 2S 0.00000 0.00048 -0.00353 -0.00018 0.00479 93 2PX -0.00197 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00016 0.00499 -0.00015 0.00269 95 2PZ 0.00000 0.00021 -0.00757 -0.00093 0.01745 96 3S 0.00000 -0.00179 -0.00993 0.00042 0.00694 97 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00159 0.00760 0.00007 -0.00070 99 3PZ 0.00000 -0.00512 -0.00802 -0.00081 0.01719 100 12 C 1S 0.00000 -0.00010 0.00074 0.00000 0.00000 101 2S 0.00000 0.00048 -0.00353 0.00000 -0.00006 102 2PX -0.00197 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00016 0.00499 0.00000 -0.00013 104 2PZ 0.00000 0.00021 -0.00757 0.00000 -0.00009 105 3S 0.00000 -0.00179 -0.00993 0.00006 -0.00170 106 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.00159 0.00760 0.00025 -0.00331 108 3PZ 0.00000 -0.00512 -0.00802 0.00007 -0.00154 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00002 0.00009 0.00000 0.00000 111 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 113 2PZ 0.00000 -0.00006 0.00022 0.00000 0.00000 114 3S 0.00000 0.00005 0.00120 0.00000 0.00000 115 3PX -0.00017 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00014 0.00044 0.00000 0.00000 117 3PZ 0.00000 0.00009 0.00205 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00009 0.00000 0.00000 120 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 122 2PZ 0.00000 -0.00006 0.00022 0.00000 0.00000 123 3S 0.00000 0.00005 0.00120 0.00000 0.00000 124 3PX -0.00017 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00014 0.00044 0.00000 0.00000 126 3PZ 0.00000 0.00009 0.00205 0.00000 0.00000 127 15 H 1S 0.00000 0.00008 0.00006 0.00000 -0.00012 128 2S 0.00000 0.00226 0.00030 0.00013 -0.00144 129 16 H 1S 0.00000 0.00008 0.00006 0.00000 0.00000 130 2S 0.00000 0.00226 0.00030 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 132 2S 0.00000 -0.00021 0.00006 0.00000 0.00003 133 18 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 134 2S 0.00000 -0.00021 0.00006 0.00000 0.00000 135 19 H 1S 0.00000 0.00003 -0.00009 0.00000 -0.00005 136 2S 0.00000 0.00019 0.00051 0.00009 -0.00109 137 20 H 1S 0.00000 0.00003 -0.00009 0.00000 0.00000 138 2S 0.00000 0.00019 0.00051 0.00000 0.00005 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00011 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00011 0.00000 0.00000 21 22 23 24 25 21 2PX 0.26095 22 2PY 0.00000 0.39170 23 2PZ 0.00000 0.00000 0.35727 24 3S 0.00000 0.00000 0.00000 0.25306 25 3PX 0.13125 0.00000 0.00000 0.00000 0.20927 26 3PY 0.00000 0.08715 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.12430 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 29 2S 0.00000 -0.00022 0.00000 -0.00006 0.00000 30 2PX -0.00001 0.00000 0.00000 0.00000 -0.00068 31 2PY 0.00000 -0.00082 0.00000 -0.00251 0.00000 32 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 33 3S 0.00000 -0.00251 0.00000 0.00284 0.00000 34 3PX -0.00068 0.00000 0.00000 0.00000 -0.00449 35 3PY 0.00000 -0.00691 0.00000 -0.00159 0.00000 36 3PZ 0.00000 0.00000 0.00008 0.00000 0.00000 37 5 C 1S 0.00000 -0.00163 -0.00045 0.00154 0.00000 38 2S 0.00000 0.02373 0.00665 0.01515 0.00000 39 2PX 0.01712 0.00000 0.00000 0.00000 0.03812 40 2PY 0.00000 0.04256 0.01797 0.02347 0.00000 41 2PZ 0.00000 0.02360 0.00057 0.01250 0.00000 42 3S 0.00000 0.02140 -0.00169 0.02013 0.00000 43 3PX 0.03870 0.00000 0.00000 0.00000 0.08912 44 3PY 0.00000 0.00958 -0.00155 0.02401 0.00000 45 3PZ 0.00000 0.01132 -0.00187 0.00657 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 49 2PY 0.00000 0.00000 0.00000 0.00008 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 52 3PX -0.00003 0.00000 0.00000 0.00000 -0.00048 53 3PY 0.00000 0.00005 -0.00001 0.00083 0.00000 54 3PZ 0.00000 0.00004 0.00000 0.00004 0.00000 55 7 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 56 2S 0.00000 -0.00003 -0.00007 -0.00165 0.00000 57 2PX -0.00001 0.00000 0.00000 0.00000 -0.00062 58 2PY 0.00000 -0.00002 -0.00004 -0.00036 0.00000 59 2PZ 0.00000 -0.00014 -0.00023 -0.00199 0.00000 60 3S 0.00000 -0.00017 -0.00044 -0.00855 0.00000 61 3PX -0.00080 0.00000 0.00000 0.00000 -0.00557 62 3PY 0.00000 -0.00022 0.00129 -0.00296 0.00000 63 3PZ 0.00000 -0.00119 -0.00301 -0.00747 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00001 0.00000 0.00008 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 3PY 0.00000 0.00001 0.00001 0.00001 0.00000 72 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 74 2S 0.00000 0.00000 -0.00001 0.00029 0.00000 75 2PX -0.00001 0.00000 0.00000 0.00000 -0.00089 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 -0.00003 -0.00093 0.00000 78 3S 0.00000 0.00000 -0.00093 0.00301 0.00000 79 3PX -0.00089 0.00000 0.00000 0.00000 -0.00749 80 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00137 -0.00087 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 87 3S 0.00000 -0.00001 0.00003 -0.00027 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00008 89 3PY 0.00000 0.00006 0.00012 -0.00003 0.00000 90 3PZ 0.00000 -0.00008 0.00001 0.00021 0.00000 91 11 C 1S 0.00000 -0.00005 -0.00095 0.00146 0.00000 92 2S 0.00000 0.00105 0.01786 0.00297 0.00000 93 2PX 0.00327 0.00000 0.00000 0.00000 0.00520 94 2PY 0.00000 -0.00026 0.01088 0.00716 0.00000 95 2PZ 0.00000 0.00399 0.05094 0.02075 0.00000 96 3S 0.00000 -0.00136 0.02490 -0.00432 0.00000 97 3PX 0.00502 0.00000 0.00000 0.00000 0.00312 98 3PY 0.00000 -0.00010 0.00562 0.00419 0.00000 99 3PZ 0.00000 -0.00162 0.02302 0.01997 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 2S 0.00000 -0.00017 -0.00007 -0.00179 0.00000 102 2PX -0.00003 0.00000 0.00000 0.00000 -0.00147 103 2PY 0.00000 -0.00018 -0.00037 -0.00432 0.00000 104 2PZ 0.00000 -0.00025 0.00000 -0.00074 0.00000 105 3S 0.00000 -0.00119 -0.00187 -0.00750 0.00000 106 3PX -0.00130 0.00000 0.00000 0.00000 -0.00934 107 3PY 0.00000 -0.00163 -0.00415 -0.01196 0.00000 108 3PZ 0.00000 0.00052 -0.00098 -0.00452 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00005 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 123 3S 0.00000 0.00000 0.00000 0.00006 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00001 0.00020 0.00000 127 15 H 1S 0.00000 -0.00055 -0.00001 -0.00110 0.00000 128 2S 0.00000 -0.00647 -0.00010 -0.00363 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 132 2S 0.00000 0.00011 0.00011 0.00028 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 -0.00029 -0.00069 0.00000 136 2S 0.00000 -0.00003 -0.00438 -0.00160 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 138 2S 0.00000 0.00011 0.00011 0.00070 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.08792 27 3PZ 0.00000 0.17267 28 4 C 1S 0.00016 0.00000 2.05125 29 2S -0.00186 0.00000 -0.00316 0.24310 30 2PX 0.00000 0.00000 0.00000 0.00000 0.26095 31 2PY -0.00691 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 33 3S -0.00159 0.00000 -0.04502 0.17331 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.13125 35 3PY -0.00505 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 -0.00056 0.00000 0.00000 0.00000 37 5 C 1S -0.00114 0.00019 0.00000 0.00000 0.00000 38 2S 0.02349 0.01291 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00926 0.00440 0.00000 0.00000 0.00000 41 2PZ 0.01290 -0.00798 0.00000 0.00000 0.00000 42 3S 0.01203 -0.00520 0.00000 -0.00001 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 44 3PY -0.00114 -0.01382 0.00000 0.00000 0.00000 45 3PZ 0.00858 -0.01645 0.00000 0.00001 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 47 2S 0.00000 0.00000 -0.00045 0.00837 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.01712 49 2PY 0.00017 0.00001 -0.00161 0.02312 0.00000 50 2PZ 0.00000 0.00000 -0.00060 0.00824 0.00000 51 3S 0.00001 -0.00003 -0.00021 0.02075 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.03870 53 3PY 0.00189 0.00000 -0.00142 0.02694 0.00000 54 3PZ 0.00021 0.00016 0.00013 0.00039 0.00000 55 7 C 1S 0.00001 0.00011 0.00000 0.00000 0.00000 56 2S -0.00087 -0.00463 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00015 0.00049 0.00000 0.00000 0.00000 59 2PZ -0.00157 -0.00393 0.00000 0.00000 0.00000 60 3S 0.00015 -0.00446 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00002 0.00801 0.00000 0.00001 0.00000 63 3PZ -0.00379 -0.00586 0.00000 0.00000 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PY 0.00000 0.00001 0.00000 -0.00002 0.00000 68 2PZ 0.00001 0.00000 0.00000 -0.00011 0.00000 69 3S 0.00018 0.00006 0.00006 -0.00187 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080 71 3PY -0.00013 0.00011 0.00006 -0.00167 0.00000 72 3PZ 0.00022 -0.00007 0.00024 -0.00357 0.00000 73 9 C 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 74 2S 0.00000 0.00121 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.00008 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 -0.00137 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00087 0.00000 -0.00001 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.00137 0.00000 0.00000 0.00003 0.00000 81 3PZ 0.00000 -0.01201 0.00000 -0.00005 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00005 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2PY 0.00006 -0.00008 0.00000 0.00000 0.00000 86 2PZ 0.00012 0.00001 0.00000 -0.00001 0.00000 87 3S -0.00003 0.00021 -0.00001 0.00029 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.00089 89 3PY 0.00016 0.00046 0.00000 0.00000 0.00000 90 3PZ 0.00046 0.00059 -0.00003 0.00121 0.00000 91 11 C 1S -0.00046 -0.00280 0.00000 0.00000 0.00000 92 2S 0.00554 0.03251 0.00000 -0.00006 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 94 2PY -0.00950 0.01351 0.00000 -0.00013 0.00000 95 2PZ 0.00320 0.03219 0.00000 -0.00009 0.00000 96 3S 0.00284 0.03691 0.00006 -0.00170 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.00130 98 3PY -0.01393 0.00742 0.00025 -0.00331 0.00000 99 3PZ -0.00299 0.01083 0.00007 -0.00154 0.00000 100 12 C 1S -0.00005 0.00009 0.00000 -0.00019 0.00000 101 2S -0.00262 -0.00263 -0.00018 0.00479 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00327 103 2PY -0.00425 -0.00470 -0.00015 0.00269 0.00000 104 2PZ 0.00152 -0.00001 -0.00093 0.01745 0.00000 105 3S -0.00477 -0.00820 0.00042 0.00694 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00502 107 3PY -0.00561 -0.01309 0.00007 -0.00070 0.00000 108 3PZ 0.00524 -0.00054 -0.00081 0.01719 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 117 3PZ -0.00006 -0.00008 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00004 0.00005 0.00000 0.00000 0.00000 127 15 H 1S -0.00295 0.00069 0.00000 0.00000 0.00000 128 2S -0.01108 0.00058 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 130 2S -0.00011 0.00000 0.00013 -0.00144 0.00000 131 17 H 1S 0.00007 -0.00004 0.00000 0.00000 0.00000 132 2S 0.00088 0.00082 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00003 0.00000 135 19 H 1S -0.00025 -0.00335 0.00000 0.00000 0.00000 136 2S -0.00034 -0.01169 0.00000 0.00005 0.00000 137 20 H 1S 0.00000 0.00009 0.00000 -0.00005 0.00000 138 2S 0.00037 0.00087 0.00009 -0.00109 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.39170 32 2PZ 0.00000 0.35727 33 3S 0.00000 0.00000 0.25306 34 3PX 0.00000 0.00000 0.00000 0.20927 35 3PY 0.08715 0.00000 0.00000 0.00000 0.08792 36 3PZ 0.00000 0.12430 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00001 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 40 2PY 0.00000 0.00000 0.00008 0.00000 0.00017 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 -0.00001 0.00000 0.00000 0.00001 43 3PX 0.00000 0.00000 0.00000 -0.00048 0.00000 44 3PY 0.00005 -0.00001 0.00083 0.00000 0.00189 45 3PZ 0.00004 0.00000 0.00004 0.00000 0.00021 46 6 C 1S -0.00163 -0.00045 0.00154 0.00000 -0.00114 47 2S 0.02373 0.00665 0.01515 0.00000 0.02349 48 2PX 0.00000 0.00000 0.00000 0.03812 0.00000 49 2PY 0.04256 0.01797 0.02347 0.00000 0.00926 50 2PZ 0.02360 0.00057 0.01250 0.00000 0.01290 51 3S 0.02140 -0.00169 0.02013 0.00000 0.01203 52 3PX 0.00000 0.00000 0.00000 0.08912 0.00000 53 3PY 0.00958 -0.00155 0.02401 0.00000 -0.00114 54 3PZ 0.01132 -0.00187 0.00657 0.00000 0.00858 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00001 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 3S 0.00001 0.00000 0.00008 0.00000 0.00018 61 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 62 3PY 0.00001 0.00001 0.00001 0.00000 -0.00013 63 3PZ 0.00001 0.00000 0.00000 0.00000 0.00022 64 8 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 65 2S -0.00003 -0.00007 -0.00165 0.00000 -0.00087 66 2PX 0.00000 0.00000 0.00000 -0.00062 0.00000 67 2PY -0.00002 -0.00004 -0.00036 0.00000 -0.00015 68 2PZ -0.00014 -0.00023 -0.00199 0.00000 -0.00157 69 3S -0.00017 -0.00044 -0.00855 0.00000 0.00015 70 3PX 0.00000 0.00000 0.00000 -0.00557 0.00000 71 3PY -0.00022 0.00129 -0.00296 0.00000 0.00002 72 3PZ -0.00119 -0.00301 -0.00747 0.00000 -0.00379 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00001 0.00000 0.00003 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 -0.00001 0.00000 0.00006 77 2PZ 0.00000 0.00000 0.00003 0.00000 0.00012 78 3S -0.00001 0.00003 -0.00027 0.00000 -0.00003 79 3PX 0.00000 0.00000 0.00000 0.00008 0.00000 80 3PY 0.00006 0.00012 -0.00003 0.00000 0.00016 81 3PZ -0.00008 0.00001 0.00021 0.00000 0.00046 82 10 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00029 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 -0.00089 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 86 2PZ 0.00000 -0.00003 -0.00093 0.00000 0.00000 87 3S 0.00000 -0.00093 0.00301 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.00749 0.00000 89 3PY -0.00008 0.00000 0.00000 0.00000 -0.00137 90 3PZ 0.00000 -0.00137 -0.00087 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.00005 92 2S -0.00017 -0.00007 -0.00179 0.00000 -0.00262 93 2PX 0.00000 0.00000 0.00000 -0.00147 0.00000 94 2PY -0.00018 -0.00037 -0.00432 0.00000 -0.00425 95 2PZ -0.00025 0.00000 -0.00074 0.00000 0.00152 96 3S -0.00119 -0.00187 -0.00750 0.00000 -0.00477 97 3PX 0.00000 0.00000 0.00000 -0.00934 0.00000 98 3PY -0.00163 -0.00415 -0.01196 0.00000 -0.00561 99 3PZ 0.00052 -0.00098 -0.00452 0.00000 0.00524 100 12 C 1S -0.00005 -0.00095 0.00146 0.00000 -0.00046 101 2S 0.00105 0.01786 0.00297 0.00000 0.00554 102 2PX 0.00000 0.00000 0.00000 0.00520 0.00000 103 2PY -0.00026 0.01088 0.00716 0.00000 -0.00950 104 2PZ 0.00399 0.05094 0.02075 0.00000 0.00320 105 3S -0.00136 0.02490 -0.00432 0.00000 0.00284 106 3PX 0.00000 0.00000 0.00000 0.00312 0.00000 107 3PY -0.00010 0.00562 0.00419 0.00000 -0.01393 108 3PZ -0.00162 0.02302 0.01997 0.00000 -0.00299 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 3S 0.00000 0.00000 0.00006 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 117 3PZ 0.00000 0.00001 0.00020 0.00000 0.00004 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00002 0.00000 -0.00001 124 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 3PZ 0.00000 0.00000 -0.00006 0.00000 -0.00006 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00003 0.00000 -0.00011 129 16 H 1S -0.00055 -0.00001 -0.00110 0.00000 -0.00295 130 2S -0.00647 -0.00010 -0.00363 0.00000 -0.01108 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00001 0.00000 0.00007 134 2S 0.00011 0.00011 0.00028 0.00000 0.00088 135 19 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 136 2S 0.00011 0.00011 0.00070 0.00000 0.00037 137 20 H 1S 0.00000 -0.00029 -0.00069 0.00000 -0.00025 138 2S -0.00003 -0.00438 -0.00160 0.00000 -0.00034 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.17267 37 5 C 1S 0.00000 2.05078 38 2S 0.00000 -0.00297 0.23774 39 2PX 0.00000 0.00000 0.00000 0.25641 40 2PY 0.00001 0.00000 0.00000 0.00000 0.37341 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00003 -0.04545 0.17740 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.13497 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.11490 45 3PZ 0.00016 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00019 0.00000 0.00000 0.00000 0.00000 47 2S 0.01291 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00440 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00798 0.00000 0.00000 0.00000 0.00000 51 3S -0.00520 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.01382 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.01645 0.00000 0.00000 0.00000 0.00000 55 7 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 56 2S 0.00000 -0.00026 0.00560 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00851 0.00000 58 2PY 0.00001 0.00000 0.00000 0.00000 0.00064 59 2PZ 0.00000 -0.00137 0.02345 0.00000 0.00000 60 3S 0.00006 0.00089 0.01564 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.01984 0.00000 62 3PY 0.00011 0.00000 0.00000 0.00000 -0.00548 63 3PZ -0.00007 -0.00088 0.02299 0.00000 0.00000 64 8 C 1S 0.00011 0.00000 0.00000 0.00000 0.00000 65 2S -0.00463 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00049 0.00000 0.00000 0.00000 0.00000 68 2PZ -0.00393 0.00000 0.00000 0.00000 0.00000 69 3S -0.00446 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00801 0.00000 0.00000 0.00000 0.00000 72 3PZ -0.00586 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00005 0.00000 -0.00001 0.00000 -0.00002 75 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 76 2PY -0.00008 0.00000 -0.00003 0.00000 -0.00002 77 2PZ 0.00001 0.00000 -0.00007 0.00000 -0.00004 78 3S 0.00021 0.00001 -0.00165 0.00000 -0.00036 79 3PX 0.00000 0.00000 0.00000 -0.00062 0.00000 80 3PY 0.00046 0.00001 -0.00087 0.00000 -0.00015 81 3PZ 0.00059 0.00011 -0.00463 0.00000 0.00049 82 10 C 1S -0.00003 0.00000 0.00000 0.00000 0.00000 83 2S 0.00121 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ -0.00137 0.00000 0.00000 0.00000 0.00000 87 3S -0.00087 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 3PZ -0.01201 0.00000 0.00000 0.00000 0.00001 91 11 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 92 2S -0.00263 0.00000 -0.00001 0.00000 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00470 0.00000 -0.00001 0.00000 -0.00002 95 2PZ -0.00001 0.00000 -0.00002 0.00000 -0.00004 96 3S -0.00820 0.00000 0.00010 0.00000 -0.00019 97 3PX 0.00000 0.00000 0.00000 -0.00023 0.00000 98 3PY -0.01309 0.00004 -0.00063 0.00000 -0.00051 99 3PZ -0.00054 -0.00001 0.00030 0.00000 -0.00042 100 12 C 1S -0.00280 0.00000 0.00000 0.00000 0.00000 101 2S 0.03251 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.01351 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.03219 0.00000 0.00000 0.00000 0.00000 105 3S 0.03691 0.00000 0.00000 0.00000 0.00001 106 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 107 3PY 0.00742 0.00000 0.00002 0.00000 0.00004 108 3PZ 0.01083 0.00000 -0.00001 0.00000 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 114 3S -0.00001 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00004 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 126 3PZ -0.00008 0.00000 0.00001 0.00000 0.00001 127 15 H 1S 0.00000 -0.00210 0.02794 0.00000 0.07138 128 2S 0.00000 -0.00068 0.01130 0.00000 0.03291 129 16 H 1S 0.00069 0.00000 0.00000 0.00000 0.00000 130 2S 0.00058 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 -0.00011 0.00000 -0.00007 132 2S 0.00000 0.00016 -0.00147 0.00000 -0.00051 133 18 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 134 2S 0.00082 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 136 2S 0.00087 0.00000 0.00002 0.00000 -0.00002 137 20 H 1S -0.00335 0.00000 0.00000 0.00000 0.00000 138 2S -0.01169 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.35772 42 3S 0.00000 0.26393 43 3PX 0.00000 0.00000 0.22285 44 3PY 0.00000 0.00000 0.00000 0.14199 45 3PZ 0.09467 0.00000 0.00000 0.00000 0.08779 46 6 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 0.00000 0.00000 0.00000 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 53 3PY 0.00000 -0.00001 0.00000 -0.00004 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S -0.00137 0.00089 0.00000 0.00000 -0.00088 56 2S 0.02345 0.01564 0.00000 0.00000 0.02299 57 2PX 0.00000 0.00000 0.01984 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00548 0.00000 59 2PZ 0.07218 0.03323 0.00000 0.00000 0.02980 60 3S 0.03323 0.01866 0.00000 0.00000 0.03018 61 3PX 0.00000 0.00000 0.04250 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.02639 0.00000 63 3PZ 0.02980 0.03018 0.00000 0.00000 0.01116 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 71 3PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00006 0.00000 0.00006 0.00024 74 2S -0.00011 -0.00187 0.00000 -0.00167 -0.00357 75 2PX 0.00000 0.00000 -0.00080 0.00000 0.00000 76 2PY -0.00014 -0.00017 0.00000 -0.00022 -0.00119 77 2PZ -0.00023 -0.00044 0.00000 0.00129 -0.00301 78 3S -0.00199 -0.00855 0.00000 -0.00296 -0.00747 79 3PX 0.00000 0.00000 -0.00557 0.00000 0.00000 80 3PY -0.00157 0.00015 0.00000 0.00002 -0.00379 81 3PZ -0.00393 -0.00446 0.00000 0.00801 -0.00586 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00001 0.00001 86 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 87 3S 0.00000 0.00008 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 89 3PY 0.00001 0.00018 0.00000 -0.00013 0.00022 90 3PZ 0.00000 0.00006 0.00000 0.00011 -0.00007 91 11 C 1S 0.00000 -0.00004 0.00000 -0.00009 0.00004 92 2S -0.00002 0.00067 0.00000 0.00117 -0.00089 93 2PX 0.00000 0.00000 -0.00012 0.00000 0.00000 94 2PY -0.00004 0.00020 0.00000 0.00047 -0.00023 95 2PZ -0.00005 0.00060 0.00000 0.00122 -0.00155 96 3S -0.00038 0.00390 0.00000 0.00280 -0.00201 97 3PX 0.00000 0.00000 -0.00222 0.00000 0.00000 98 3PY -0.00041 -0.00027 0.00000 0.00009 0.00093 99 3PZ -0.00017 0.00274 0.00000 0.00154 -0.00172 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00001 0.00001 102 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 103 2PY 0.00000 0.00002 0.00000 0.00002 0.00000 104 2PZ 0.00000 0.00002 0.00000 0.00005 0.00002 105 3S 0.00001 -0.00005 0.00000 -0.00007 0.00011 106 3PX 0.00000 0.00000 -0.00079 0.00000 0.00000 107 3PY 0.00006 -0.00003 0.00000 -0.00015 0.00040 108 3PZ -0.00001 0.00014 0.00000 0.00024 -0.00002 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00001 -0.00002 115 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 116 3PY 0.00000 -0.00001 0.00000 0.00001 -0.00006 117 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 -0.00001 0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00001 0.00003 122 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00003 123 3S 0.00002 -0.00005 0.00000 -0.00003 0.00025 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00001 -0.00002 0.00000 -0.00001 0.00028 126 3PZ 0.00005 0.00004 0.00000 -0.00004 0.00048 127 15 H 1S 0.01885 0.03933 0.00000 0.07355 0.01831 128 2S 0.00810 0.01893 0.00000 0.04852 0.01212 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00037 -0.00153 0.00000 -0.00274 -0.00228 132 2S -0.00425 -0.00599 0.00000 -0.00281 -0.00721 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00001 0.00000 0.00001 0.00011 136 2S 0.00001 -0.00008 0.00000 -0.00029 0.00096 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00001 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05078 47 2S -0.00297 0.23774 48 2PX 0.00000 0.00000 0.25641 49 2PY 0.00000 0.00000 0.00000 0.37341 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35772 51 3S -0.04545 0.17740 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11490 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09467 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00000 -0.00026 0.00000 0.00000 -0.00137 65 2S -0.00026 0.00560 0.00000 0.00000 0.02345 66 2PX 0.00000 0.00000 0.00851 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00064 0.00000 68 2PZ -0.00137 0.02345 0.00000 0.00000 0.07218 69 3S 0.00089 0.01564 0.00000 0.00000 0.03323 70 3PX 0.00000 0.00000 0.01984 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 -0.00548 0.00000 72 3PZ -0.00088 0.02299 0.00000 0.00000 0.02980 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00001 0.00000 0.00000 0.00001 81 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00011 84 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2PY 0.00000 -0.00003 0.00000 -0.00002 -0.00014 86 2PZ 0.00000 -0.00007 0.00000 -0.00004 -0.00023 87 3S 0.00001 -0.00165 0.00000 -0.00036 -0.00199 88 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000 89 3PY 0.00001 -0.00087 0.00000 -0.00015 -0.00157 90 3PZ 0.00011 -0.00463 0.00000 0.00049 -0.00393 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00001 0.00001 97 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 98 3PY 0.00000 0.00002 0.00000 0.00004 0.00006 99 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00002 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 104 2PZ 0.00000 -0.00002 0.00000 -0.00004 -0.00005 105 3S 0.00000 0.00010 0.00000 -0.00019 -0.00038 106 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 107 3PY 0.00004 -0.00063 0.00000 -0.00051 -0.00041 108 3PZ -0.00001 0.00030 0.00000 -0.00042 -0.00017 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00002 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 117 3PZ 0.00000 0.00001 0.00000 0.00001 0.00005 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S -0.00210 0.02794 0.00000 0.07138 0.01885 130 2S -0.00068 0.01130 0.00000 0.03291 0.00810 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 -0.00011 0.00000 -0.00007 -0.00037 134 2S 0.00016 -0.00147 0.00000 -0.00051 -0.00425 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 -0.00002 0.00001 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.26393 52 3PX 0.00000 0.22285 53 3PY 0.00000 0.00000 0.14199 54 3PZ 0.00000 0.00000 0.00000 0.08779 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05078 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00297 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.00001 0.00000 -0.04545 61 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 62 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00089 0.00000 0.00000 -0.00088 0.00000 65 2S 0.01564 0.00000 0.00000 0.02299 0.00000 66 2PX 0.00000 0.01984 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 -0.00548 0.00000 0.00000 68 2PZ 0.03323 0.00000 0.00000 0.02980 0.00000 69 3S 0.01866 0.00000 0.00000 0.03018 0.00000 70 3PX 0.00000 0.04250 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00000 -0.02639 0.00000 0.00000 72 3PZ 0.03018 0.00000 0.00000 0.01116 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00001 0.00000 -0.00047 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00001 0.00000 0.00001 0.00001 -0.00163 77 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00045 78 3S 0.00008 0.00000 0.00001 0.00000 0.00154 79 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 80 3PY 0.00018 0.00000 -0.00013 0.00022 -0.00114 81 3PZ 0.00006 0.00000 0.00011 -0.00007 0.00019 82 10 C 1S 0.00006 0.00000 0.00006 0.00024 0.00000 83 2S -0.00187 0.00000 -0.00167 -0.00357 0.00000 84 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 85 2PY -0.00017 0.00000 -0.00022 -0.00119 0.00000 86 2PZ -0.00044 0.00000 0.00129 -0.00301 0.00000 87 3S -0.00855 0.00000 -0.00296 -0.00747 0.00000 88 3PX 0.00000 -0.00557 0.00000 0.00000 0.00000 89 3PY 0.00015 0.00000 0.00002 -0.00379 0.00000 90 3PZ -0.00446 0.00000 0.00801 -0.00586 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00001 0.00000 93 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00002 0.00000 0.00000 95 2PZ 0.00002 0.00000 0.00005 0.00002 0.00000 96 3S -0.00005 0.00000 -0.00007 0.00011 0.00000 97 3PX 0.00000 -0.00079 0.00000 0.00000 0.00000 98 3PY -0.00003 0.00000 -0.00015 0.00040 0.00000 99 3PZ 0.00014 0.00000 0.00024 -0.00002 0.00000 100 12 C 1S -0.00004 0.00000 -0.00009 0.00004 0.00000 101 2S 0.00067 0.00000 0.00117 -0.00089 0.00000 102 2PX 0.00000 -0.00012 0.00000 0.00000 0.00000 103 2PY 0.00020 0.00000 0.00047 -0.00023 0.00000 104 2PZ 0.00060 0.00000 0.00122 -0.00155 0.00000 105 3S 0.00390 0.00000 0.00280 -0.00201 0.00000 106 3PX 0.00000 -0.00222 0.00000 0.00000 0.00000 107 3PY -0.00027 0.00000 0.00009 0.00093 0.00000 108 3PZ 0.00274 0.00000 0.00154 -0.00172 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 -0.00001 0.00001 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 -0.00001 0.00003 0.00000 113 2PZ 0.00000 0.00000 -0.00002 0.00003 0.00000 114 3S -0.00005 0.00000 -0.00003 0.00025 0.00000 115 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 116 3PY -0.00002 0.00000 -0.00001 0.00028 0.00000 117 3PZ 0.00004 0.00000 -0.00004 0.00048 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00001 -0.00002 0.00000 124 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 3PY -0.00001 0.00000 0.00001 -0.00006 0.00004 126 3PZ -0.00001 0.00000 -0.00001 -0.00001 -0.00001 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00016 129 16 H 1S 0.03933 0.00000 0.07355 0.01831 0.00000 130 2S 0.01893 0.00000 0.04852 0.01212 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00210 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00068 133 18 H 1S -0.00153 0.00000 -0.00274 -0.00228 0.00000 134 2S -0.00599 0.00000 -0.00281 -0.00721 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00000 -0.00002 -0.00001 0.00000 137 20 H 1S 0.00001 0.00000 0.00001 0.00011 0.00000 138 2S -0.00008 0.00000 -0.00029 0.00096 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.23774 57 2PX 0.00000 0.25641 58 2PY 0.00000 0.00000 0.37341 59 2PZ 0.00000 0.00000 0.00000 0.35772 60 3S 0.17740 0.00000 0.00000 0.00000 0.26393 61 3PX 0.00000 0.13497 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.11490 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.09467 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S -0.00045 0.00000 -0.00161 -0.00060 -0.00021 74 2S 0.00837 0.00000 0.02312 0.00824 0.02075 75 2PX 0.00000 0.01712 0.00000 0.00000 0.00000 76 2PY 0.02373 0.00000 0.04256 0.02360 0.02140 77 2PZ 0.00665 0.00000 0.01797 0.00057 -0.00169 78 3S 0.01515 0.00000 0.02347 0.01250 0.02013 79 3PX 0.00000 0.03812 0.00000 0.00000 0.00000 80 3PY 0.02349 0.00000 0.00926 0.01290 0.01203 81 3PZ 0.01291 0.00000 0.00440 -0.00798 -0.00520 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 87 3S 0.00001 0.00000 0.00008 0.00000 0.00000 88 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00017 0.00000 0.00001 90 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00003 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00002 -0.00005 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00001 -0.00002 99 3PZ 0.00001 0.00000 0.00001 0.00005 0.00004 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 108 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 3S 0.00000 0.00000 0.00001 0.00001 -0.00005 115 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 116 3PY 0.00002 0.00000 0.00004 0.00006 -0.00003 117 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00014 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 119 2S -0.00001 0.00000 -0.00001 -0.00002 0.00067 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.00001 0.00000 -0.00002 -0.00004 0.00020 122 2PZ -0.00002 0.00000 -0.00004 -0.00005 0.00060 123 3S 0.00010 0.00000 -0.00019 -0.00038 0.00390 124 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 125 3PY -0.00063 0.00000 -0.00051 -0.00041 -0.00027 126 3PZ 0.00030 0.00000 -0.00042 -0.00017 0.00274 127 15 H 1S -0.00011 0.00000 -0.00007 -0.00037 -0.00153 128 2S -0.00147 0.00000 -0.00051 -0.00425 -0.00599 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.02794 0.00000 0.07138 0.01885 0.03933 132 2S 0.01130 0.00000 0.03291 0.00810 0.01893 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 142 2S 0.00002 0.00000 -0.00002 0.00001 -0.00008 61 62 63 64 65 61 3PX 0.22285 62 3PY 0.00000 0.14199 63 3PZ 0.00000 0.00000 0.08779 64 8 C 1S 0.00000 0.00000 0.00000 2.05078 65 2S 0.00000 0.00000 0.00000 -0.00297 0.23774 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 -0.00001 0.00000 -0.04545 0.17740 70 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 -0.00142 0.00013 0.00000 0.00000 74 2S 0.00000 0.02694 0.00039 0.00000 0.00000 75 2PX 0.03870 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00958 0.01132 0.00000 0.00000 77 2PZ 0.00000 -0.00155 -0.00187 0.00000 0.00000 78 3S 0.00000 0.02401 0.00657 0.00000 0.00001 79 3PX 0.08912 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00114 0.00858 0.00000 0.00000 81 3PZ 0.00000 -0.01382 -0.01645 0.00000 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00045 83 2S 0.00000 0.00000 0.00001 -0.00047 0.00837 84 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00005 0.00004 -0.00163 0.02373 86 2PZ 0.00000 -0.00001 0.00000 -0.00045 0.00665 87 3S 0.00000 0.00083 0.00004 0.00154 0.01515 88 3PX -0.00048 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00189 0.00021 -0.00114 0.02349 90 3PZ 0.00000 0.00000 0.00016 0.00019 0.01291 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 95 2PZ 0.00000 -0.00002 0.00003 0.00000 0.00000 96 3S 0.00000 -0.00003 0.00025 0.00000 0.00000 97 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00001 0.00028 0.00000 0.00000 99 3PZ 0.00000 -0.00004 0.00048 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00001 -0.00002 0.00000 0.00000 106 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00001 -0.00006 0.00000 0.00000 108 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00001 0.00001 0.00000 -0.00001 111 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00002 0.00000 0.00000 -0.00001 113 2PZ 0.00000 0.00005 0.00002 0.00000 -0.00002 114 3S 0.00000 -0.00007 0.00011 0.00000 0.00010 115 3PX -0.00079 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 -0.00015 0.00040 0.00004 -0.00063 117 3PZ 0.00000 0.00024 -0.00002 -0.00001 0.00030 118 14 C 1S 0.00000 -0.00009 0.00004 0.00000 0.00000 119 2S 0.00000 0.00117 -0.00089 0.00000 0.00000 120 2PX -0.00012 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00047 -0.00023 0.00000 0.00000 122 2PZ 0.00000 0.00122 -0.00155 0.00000 0.00000 123 3S 0.00000 0.00280 -0.00201 0.00000 0.00000 124 3PX -0.00222 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00009 0.00093 0.00000 0.00002 126 3PZ 0.00000 0.00154 -0.00172 0.00000 -0.00001 127 15 H 1S 0.00000 -0.00274 -0.00228 0.00000 0.00000 128 2S 0.00000 -0.00281 -0.00721 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 130 2S 0.00000 0.00000 0.00000 0.00016 -0.00147 131 17 H 1S 0.00000 0.07355 0.01831 0.00000 0.00000 132 2S 0.00000 0.04852 0.01212 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 -0.00210 0.02794 134 2S 0.00000 0.00000 0.00000 -0.00068 0.01130 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 -0.00001 0.00000 0.00002 141 22 H 1S 0.00000 0.00001 0.00011 0.00000 0.00000 142 2S 0.00000 -0.00029 0.00096 0.00000 0.00000 66 67 68 69 70 66 2PX 0.25641 67 2PY 0.00000 0.37341 68 2PZ 0.00000 0.00000 0.35772 69 3S 0.00000 0.00000 0.00000 0.26393 70 3PX 0.13497 0.00000 0.00000 0.00000 0.22285 71 3PY 0.00000 0.11490 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 0.09467 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 76 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 3S 0.00000 0.00008 0.00000 0.00000 0.00000 79 3PX -0.00002 0.00000 0.00000 0.00000 -0.00048 80 3PY 0.00000 0.00017 0.00000 0.00001 0.00000 81 3PZ 0.00000 0.00001 0.00000 -0.00003 0.00000 82 10 C 1S 0.00000 -0.00161 -0.00060 -0.00021 0.00000 83 2S 0.00000 0.02312 0.00824 0.02075 0.00000 84 2PX 0.01712 0.00000 0.00000 0.00000 0.03870 85 2PY 0.00000 0.04256 0.02360 0.02140 0.00000 86 2PZ 0.00000 0.01797 0.00057 -0.00169 0.00000 87 3S 0.00000 0.02347 0.01250 0.02013 0.00000 88 3PX 0.03812 0.00000 0.00000 0.00000 0.08912 89 3PY 0.00000 0.00926 0.01290 0.01203 0.00000 90 3PZ 0.00000 0.00440 -0.00798 -0.00520 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 98 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00002 -0.00005 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 107 3PY 0.00000 0.00000 0.00001 -0.00002 0.00000 108 3PZ 0.00000 0.00001 0.00005 0.00004 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 110 2S 0.00000 -0.00001 -0.00002 0.00067 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.00012 112 2PY 0.00000 -0.00002 -0.00004 0.00020 0.00000 113 2PZ 0.00000 -0.00004 -0.00005 0.00060 0.00000 114 3S 0.00000 -0.00019 -0.00038 0.00390 0.00000 115 3PX -0.00023 0.00000 0.00000 0.00000 -0.00222 116 3PY 0.00000 -0.00051 -0.00041 -0.00027 0.00000 117 3PZ 0.00000 -0.00042 -0.00017 0.00274 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 121 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 123 3S 0.00000 0.00001 0.00001 -0.00005 0.00000 124 3PX -0.00003 0.00000 0.00000 0.00000 -0.00079 125 3PY 0.00000 0.00004 0.00006 -0.00003 0.00000 126 3PZ 0.00000 0.00000 -0.00001 0.00014 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 -0.00007 -0.00037 -0.00153 0.00000 130 2S 0.00000 -0.00051 -0.00425 -0.00599 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.07138 0.01885 0.03933 0.00000 134 2S 0.00000 0.03291 0.00810 0.01893 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 -0.00002 0.00001 -0.00008 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 71 72 73 74 75 71 3PY 0.14199 72 3PZ 0.00000 0.08779 73 9 C 1S 0.00000 0.00000 2.05125 74 2S 0.00000 0.00001 -0.00316 0.24310 75 2PX 0.00000 0.00000 0.00000 0.00000 0.26095 76 2PY 0.00005 0.00004 0.00000 0.00000 0.00000 77 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 78 3S 0.00083 0.00004 -0.04502 0.17331 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.13125 80 3PY 0.00189 0.00021 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00016 0.00000 0.00000 0.00000 82 10 C 1S -0.00142 0.00013 0.00000 0.00000 0.00000 83 2S 0.02694 0.00039 0.00000 -0.00006 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2PY 0.00958 0.01132 0.00000 -0.00022 0.00000 86 2PZ -0.00155 -0.00187 0.00000 0.00000 0.00000 87 3S 0.02401 0.00657 -0.00002 -0.00006 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.00068 89 3PY -0.00114 0.00858 0.00016 -0.00186 0.00000 90 3PZ -0.01382 -0.01645 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S -0.00001 0.00001 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 104 2PZ -0.00002 0.00003 0.00000 0.00000 0.00000 105 3S -0.00003 0.00025 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00001 0.00028 0.00000 0.00000 0.00000 108 3PZ -0.00004 0.00048 0.00000 0.00000 0.00000 109 13 C 1S -0.00009 0.00004 0.00000 0.00000 0.00000 110 2S 0.00117 -0.00089 0.00000 -0.00006 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 112 2PY 0.00047 -0.00023 0.00000 -0.00013 0.00000 113 2PZ 0.00122 -0.00155 0.00000 -0.00009 0.00000 114 3S 0.00280 -0.00201 0.00006 -0.00170 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 -0.00130 116 3PY 0.00009 0.00093 0.00025 -0.00331 0.00000 117 3PZ 0.00154 -0.00172 0.00007 -0.00154 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00019 0.00000 119 2S 0.00001 0.00001 -0.00018 0.00479 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00327 121 2PY 0.00002 0.00000 -0.00015 0.00269 0.00000 122 2PZ 0.00005 0.00002 -0.00093 0.01745 0.00000 123 3S -0.00007 0.00011 0.00042 0.00694 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00502 125 3PY -0.00015 0.00040 0.00007 -0.00070 0.00000 126 3PZ 0.00024 -0.00002 -0.00081 0.01719 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00003 0.00000 129 16 H 1S -0.00274 -0.00228 0.00000 0.00000 0.00000 130 2S -0.00281 -0.00721 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00000 132 2S 0.00000 0.00000 0.00013 -0.00144 0.00000 133 18 H 1S 0.07355 0.01831 0.00000 0.00000 0.00000 134 2S 0.04852 0.01212 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00001 0.00011 0.00000 0.00000 0.00000 140 2S -0.00029 0.00096 0.00000 0.00005 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 142 2S -0.00002 -0.00001 0.00009 -0.00109 0.00000 76 77 78 79 80 76 2PY 0.39170 77 2PZ 0.00000 0.35727 78 3S 0.00000 0.00000 0.25306 79 3PX 0.00000 0.00000 0.00000 0.20927 80 3PY 0.08715 0.00000 0.00000 0.00000 0.08792 81 3PZ 0.00000 0.12430 0.00000 0.00000 0.00000 82 10 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00016 83 2S -0.00022 0.00000 -0.00006 0.00000 -0.00186 84 2PX 0.00000 0.00000 0.00000 -0.00068 0.00000 85 2PY -0.00082 0.00000 -0.00251 0.00000 -0.00691 86 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 87 3S -0.00251 0.00000 0.00284 0.00000 -0.00159 88 3PX 0.00000 0.00000 0.00000 -0.00449 0.00000 89 3PY -0.00691 0.00000 -0.00159 0.00000 -0.00505 90 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S 0.00000 0.00000 0.00006 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 99 3PZ 0.00000 0.00001 0.00020 0.00000 0.00004 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 -0.00002 0.00000 -0.00001 106 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 108 3PZ 0.00000 0.00000 -0.00006 0.00000 -0.00006 109 13 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.00005 110 2S -0.00017 -0.00007 -0.00179 0.00000 -0.00262 111 2PX 0.00000 0.00000 0.00000 -0.00147 0.00000 112 2PY -0.00018 -0.00037 -0.00432 0.00000 -0.00425 113 2PZ -0.00025 0.00000 -0.00074 0.00000 0.00152 114 3S -0.00119 -0.00187 -0.00750 0.00000 -0.00477 115 3PX 0.00000 0.00000 0.00000 -0.00934 0.00000 116 3PY -0.00163 -0.00415 -0.01196 0.00000 -0.00561 117 3PZ 0.00052 -0.00098 -0.00452 0.00000 0.00524 118 14 C 1S -0.00005 -0.00095 0.00146 0.00000 -0.00046 119 2S 0.00105 0.01786 0.00297 0.00000 0.00554 120 2PX 0.00000 0.00000 0.00000 0.00520 0.00000 121 2PY -0.00026 0.01088 0.00716 0.00000 -0.00950 122 2PZ 0.00399 0.05094 0.02075 0.00000 0.00320 123 3S -0.00136 0.02490 -0.00432 0.00000 0.00284 124 3PX 0.00000 0.00000 0.00000 0.00312 0.00000 125 3PY -0.00010 0.00562 0.00419 0.00000 -0.01393 126 3PZ -0.00162 0.02302 0.01997 0.00000 -0.00299 127 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00007 128 2S 0.00011 0.00011 0.00028 0.00000 0.00088 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00055 -0.00001 -0.00110 0.00000 -0.00295 132 2S -0.00647 -0.00010 -0.00363 0.00000 -0.01108 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00003 0.00000 -0.00011 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 140 2S 0.00011 0.00011 0.00070 0.00000 0.00037 141 22 H 1S 0.00000 -0.00029 -0.00069 0.00000 -0.00025 142 2S -0.00003 -0.00438 -0.00160 0.00000 -0.00034 81 82 83 84 85 81 3PZ 0.17267 82 10 C 1S 0.00000 2.05125 83 2S 0.00000 -0.00316 0.24310 84 2PX 0.00000 0.00000 0.00000 0.26095 85 2PY 0.00000 0.00000 0.00000 0.00000 0.39170 86 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.04502 0.17331 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.13125 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.08715 90 3PZ -0.00056 0.00000 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S -0.00004 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 108 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 109 13 C 1S 0.00009 0.00000 -0.00019 0.00000 -0.00005 110 2S -0.00263 -0.00018 0.00479 0.00000 0.00105 111 2PX 0.00000 0.00000 0.00000 0.00327 0.00000 112 2PY -0.00470 -0.00015 0.00269 0.00000 -0.00026 113 2PZ -0.00001 -0.00093 0.01745 0.00000 0.00399 114 3S -0.00820 0.00042 0.00694 0.00000 -0.00136 115 3PX 0.00000 0.00000 0.00000 0.00502 0.00000 116 3PY -0.01309 0.00007 -0.00070 0.00000 -0.00010 117 3PZ -0.00054 -0.00081 0.01719 0.00000 -0.00162 118 14 C 1S -0.00280 0.00000 0.00000 0.00000 0.00000 119 2S 0.03251 0.00000 -0.00006 0.00000 -0.00017 120 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 121 2PY 0.01351 0.00000 -0.00013 0.00000 -0.00018 122 2PZ 0.03219 0.00000 -0.00009 0.00000 -0.00025 123 3S 0.03691 0.00006 -0.00170 0.00000 -0.00119 124 3PX 0.00000 0.00000 0.00000 -0.00130 0.00000 125 3PY 0.00742 0.00025 -0.00331 0.00000 -0.00163 126 3PZ 0.01083 0.00007 -0.00154 0.00000 0.00052 127 15 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000 128 2S 0.00082 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00003 0.00000 0.00011 131 17 H 1S 0.00069 0.00000 0.00000 0.00000 0.00000 132 2S 0.00058 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00055 134 2S 0.00000 0.00013 -0.00144 0.00000 -0.00647 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00009 0.00000 -0.00005 0.00000 0.00000 140 2S 0.00087 0.00009 -0.00109 0.00000 -0.00003 141 22 H 1S -0.00335 0.00000 0.00000 0.00000 0.00000 142 2S -0.01169 0.00000 0.00005 0.00000 0.00011 86 87 88 89 90 86 2PZ 0.35727 87 3S 0.00000 0.25306 88 3PX 0.00000 0.00000 0.20927 89 3PY 0.00000 0.00000 0.00000 0.08792 90 3PZ 0.12430 0.00000 0.00000 0.00000 0.17267 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00002 0.00000 -0.00001 -0.00004 97 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00001 -0.00003 99 3PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00008 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00001 0.00000 0.00000 0.00002 105 3S 0.00000 0.00006 0.00000 0.00000 -0.00001 106 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 108 3PZ 0.00001 0.00020 0.00000 0.00004 0.00005 109 13 C 1S -0.00095 0.00146 0.00000 -0.00046 -0.00280 110 2S 0.01786 0.00297 0.00000 0.00554 0.03251 111 2PX 0.00000 0.00000 0.00520 0.00000 0.00000 112 2PY 0.01088 0.00716 0.00000 -0.00950 0.01351 113 2PZ 0.05094 0.02075 0.00000 0.00320 0.03219 114 3S 0.02490 -0.00432 0.00000 0.00284 0.03691 115 3PX 0.00000 0.00000 0.00312 0.00000 0.00000 116 3PY 0.00562 0.00419 0.00000 -0.01393 0.00742 117 3PZ 0.02302 0.01997 0.00000 -0.00299 0.01083 118 14 C 1S 0.00000 -0.00001 0.00000 -0.00005 0.00009 119 2S -0.00007 -0.00179 0.00000 -0.00262 -0.00263 120 2PX 0.00000 0.00000 -0.00147 0.00000 0.00000 121 2PY -0.00037 -0.00432 0.00000 -0.00425 -0.00470 122 2PZ 0.00000 -0.00074 0.00000 0.00152 -0.00001 123 3S -0.00187 -0.00750 0.00000 -0.00477 -0.00820 124 3PX 0.00000 0.00000 -0.00934 0.00000 0.00000 125 3PY -0.00415 -0.01196 0.00000 -0.00561 -0.01309 126 3PZ -0.00098 -0.00452 0.00000 0.00524 -0.00054 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00001 0.00000 0.00007 -0.00004 130 2S 0.00011 0.00028 0.00000 0.00088 0.00082 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00003 0.00000 -0.00011 0.00000 133 18 H 1S -0.00001 -0.00110 0.00000 -0.00295 0.00069 134 2S -0.00010 -0.00363 0.00000 -0.01108 0.00058 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S -0.00029 -0.00069 0.00000 -0.00025 -0.00335 140 2S -0.00438 -0.00160 0.00000 -0.00034 -0.01169 141 22 H 1S 0.00000 0.00006 0.00000 0.00000 0.00009 142 2S 0.00011 0.00070 0.00000 0.00037 0.00087 91 92 93 94 95 91 11 C 1S 2.05133 92 2S -0.00315 0.23774 93 2PX 0.00000 0.00000 0.26296 94 2PY 0.00000 0.00000 0.00000 0.37113 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.35051 96 3S -0.04466 0.18594 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.14145 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09515 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10767 100 12 C 1S 0.00000 -0.00050 0.00000 -0.00228 0.00000 101 2S -0.00050 0.00873 0.00000 0.03194 0.00000 102 2PX 0.00000 0.00000 0.02151 0.00000 0.00000 103 2PY -0.00228 0.03194 0.00000 0.08518 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00216 105 3S 0.00114 0.01743 0.00000 0.03474 0.00000 106 3PX 0.00000 0.00000 0.04967 0.00000 0.00000 107 3PY -0.00018 0.02311 0.00000 0.02436 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00563 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00004 0.00000 0.00000 -0.00005 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S -0.00221 0.02936 0.00000 0.03008 0.05949 136 2S -0.00083 0.01296 0.00000 0.01299 0.02651 137 20 H 1S 0.00000 -0.00013 0.00000 -0.00036 -0.00005 138 2S 0.00019 -0.00193 0.00000 -0.00419 -0.00027 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.26253 97 3PX 0.00000 0.23927 98 3PY 0.00000 0.00000 0.08731 99 3PZ 0.00000 0.00000 0.00000 0.12045 100 12 C 1S 0.00114 0.00000 -0.00018 0.00000 2.05133 101 2S 0.01743 0.00000 0.02311 0.00000 -0.00315 102 2PX 0.00000 0.04967 0.00000 0.00000 0.00000 103 2PY 0.03474 0.00000 0.02436 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 -0.00563 0.00000 105 3S 0.02251 0.00000 0.02505 0.00000 -0.04466 106 3PX 0.00000 0.11980 0.00000 0.00000 0.00000 107 3PY 0.02505 0.00000 0.00585 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 -0.02369 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S -0.00001 0.00000 0.00001 -0.00002 0.00000 128 2S 0.00007 0.00000 0.00046 -0.00039 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00001 0.00002 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 -0.00001 -0.00002 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.04222 0.00000 0.02924 0.05946 0.00000 136 2S 0.01808 0.00000 0.01894 0.03972 0.00019 137 20 H 1S -0.00071 0.00000 -0.00068 -0.00243 -0.00221 138 2S -0.00286 0.00000 -0.00383 -0.00287 -0.00083 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2S 0.23774 102 2PX 0.00000 0.26296 103 2PY 0.00000 0.00000 0.37113 104 2PZ 0.00000 0.00000 0.00000 0.35051 105 3S 0.18594 0.00000 0.00000 0.00000 0.26253 106 3PX 0.00000 0.14145 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.09515 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.10767 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 130 2S 0.00004 0.00000 0.00000 -0.00005 0.00007 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 19 H 1S -0.00013 0.00000 -0.00036 -0.00005 -0.00071 136 2S -0.00193 0.00000 -0.00419 -0.00027 -0.00286 137 20 H 1S 0.02936 0.00000 0.03008 0.05949 0.04222 138 2S 0.01296 0.00000 0.01299 0.02651 0.01808 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PX 0.23927 107 3PY 0.00000 0.08731 108 3PZ 0.00000 0.00000 0.12045 109 13 C 1S 0.00000 0.00000 0.00000 2.05133 110 2S 0.00000 0.00000 0.00000 -0.00315 0.23774 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 -0.04466 0.18594 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00050 119 2S 0.00000 0.00000 0.00000 -0.00050 0.00873 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00228 0.03194 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00114 0.01743 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 -0.00018 0.02311 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00001 0.00002 0.00000 0.00000 129 16 H 1S 0.00000 0.00001 -0.00002 0.00000 0.00000 130 2S 0.00000 0.00046 -0.00039 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 -0.00002 0.00000 0.00004 135 19 H 1S 0.00000 -0.00068 -0.00243 0.00000 0.00000 136 2S 0.00000 -0.00383 -0.00287 0.00000 0.00000 137 20 H 1S 0.00000 0.02924 0.05946 0.00000 0.00000 138 2S 0.00000 0.01894 0.03972 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 -0.00221 0.02936 140 2S 0.00000 0.00000 0.00000 -0.00083 0.01296 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 142 2S 0.00000 0.00000 0.00000 0.00019 -0.00193 111 112 113 114 115 111 2PX 0.26296 112 2PY 0.00000 0.37113 113 2PZ 0.00000 0.00000 0.35051 114 3S 0.00000 0.00000 0.00000 0.26253 115 3PX 0.14145 0.00000 0.00000 0.00000 0.23927 116 3PY 0.00000 0.09515 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.10767 0.00000 0.00000 118 14 C 1S 0.00000 -0.00228 0.00000 0.00114 0.00000 119 2S 0.00000 0.03194 0.00000 0.01743 0.00000 120 2PX 0.02151 0.00000 0.00000 0.00000 0.04967 121 2PY 0.00000 0.08518 0.00000 0.03474 0.00000 122 2PZ 0.00000 0.00000 0.00216 0.00000 0.00000 123 3S 0.00000 0.03474 0.00000 0.02251 0.00000 124 3PX 0.04967 0.00000 0.00000 0.00000 0.11980 125 3PY 0.00000 0.02436 0.00000 0.02505 0.00000 126 3PZ 0.00000 0.00000 -0.00563 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 134 2S 0.00000 0.00000 -0.00005 0.00007 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.03008 0.05949 0.04222 0.00000 140 2S 0.00000 0.01299 0.02651 0.01808 0.00000 141 22 H 1S 0.00000 -0.00036 -0.00005 -0.00071 0.00000 142 2S 0.00000 -0.00419 -0.00027 -0.00286 0.00000 116 117 118 119 120 116 3PY 0.08731 117 3PZ 0.00000 0.12045 118 14 C 1S -0.00018 0.00000 2.05133 119 2S 0.02311 0.00000 -0.00315 0.23774 120 2PX 0.00000 0.00000 0.00000 0.00000 0.26296 121 2PY 0.02436 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00563 0.00000 0.00000 0.00000 123 3S 0.02505 0.00000 -0.04466 0.18594 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.14145 125 3PY 0.00585 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 -0.02369 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00001 -0.00002 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00002 0.00000 0.00004 0.00000 133 18 H 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 134 2S 0.00046 -0.00039 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.02924 0.05946 0.00000 -0.00013 0.00000 140 2S 0.01894 0.03972 0.00019 -0.00193 0.00000 141 22 H 1S -0.00068 -0.00243 -0.00221 0.02936 0.00000 142 2S -0.00383 -0.00287 -0.00083 0.01296 0.00000 121 122 123 124 125 121 2PY 0.37113 122 2PZ 0.00000 0.35051 123 3S 0.00000 0.00000 0.26253 124 3PX 0.00000 0.00000 0.00000 0.23927 125 3PY 0.09515 0.00000 0.00000 0.00000 0.08731 126 3PZ 0.00000 0.10767 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 132 2S 0.00000 -0.00005 0.00007 0.00000 0.00046 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00001 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S -0.00036 -0.00005 -0.00071 0.00000 -0.00068 140 2S -0.00419 -0.00027 -0.00286 0.00000 -0.00383 141 22 H 1S 0.03008 0.05949 0.04222 0.00000 0.02924 142 2S 0.01299 0.02651 0.01808 0.00000 0.01894 126 127 128 129 130 126 3PZ 0.12045 127 15 H 1S 0.00000 0.22299 128 2S -0.00002 0.08452 0.08292 129 16 H 1S 0.00000 0.00000 0.00000 0.22299 130 2S 0.00000 0.00000 0.00000 0.08452 0.08292 131 17 H 1S -0.00002 -0.00001 -0.00025 0.00000 0.00000 132 2S -0.00039 -0.00025 -0.00038 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00025 134 2S 0.00002 0.00000 0.00000 -0.00025 -0.00038 135 19 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 136 2S 0.00000 0.00005 0.00041 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 138 2S 0.00000 0.00000 0.00000 0.00005 0.00041 139 21 H 1S -0.00243 0.00000 0.00000 0.00000 0.00000 140 2S -0.00287 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.05946 0.00000 0.00000 0.00000 0.00000 142 2S 0.03972 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.22299 132 2S 0.08452 0.08292 133 18 H 1S 0.00000 0.00000 0.22299 134 2S 0.00000 0.00000 0.08452 0.08292 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.22061 136 2S 0.00000 0.00000 0.00000 0.00000 0.08092 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00007 139 21 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 140 2S 0.00000 0.00000 0.00005 0.00041 0.00000 141 22 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 142 2S 0.00005 0.00041 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.07555 137 20 H 1S -0.00007 0.22061 138 2S 0.00049 0.08092 0.07555 139 21 H 1S 0.00000 0.00000 0.00000 0.22061 140 2S 0.00000 0.00000 0.00000 0.08092 0.07555 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 142 2S 0.00000 0.00000 0.00000 -0.00007 0.00049 141 142 141 22 H 1S 0.22061 142 2S 0.08092 0.07555 Gross orbital populations: 1 1 1 C 1S 1.99697 2 2S 0.61129 3 2PX 0.51507 4 2PY 0.69889 5 2PZ 0.74028 6 3S 0.46593 7 3PX 0.50696 8 3PY 0.32038 9 3PZ 0.30495 10 2 C 1S 1.99697 11 2S 0.61129 12 2PX 0.51507 13 2PY 0.69889 14 2PZ 0.74028 15 3S 0.46593 16 3PX 0.50696 17 3PY 0.32038 18 3PZ 0.30495 19 3 C 1S 1.99664 20 2S 0.60120 21 2PX 0.48138 22 2PY 0.72083 23 2PZ 0.66764 24 3S 0.50641 25 3PX 0.49945 26 3PY 0.19541 27 3PZ 0.34453 28 4 C 1S 1.99664 29 2S 0.60120 30 2PX 0.48138 31 2PY 0.72083 32 2PZ 0.66764 33 3S 0.50641 34 3PX 0.49945 35 3PY 0.19541 36 3PZ 0.34453 37 5 C 1S 1.99652 38 2S 0.59378 39 2PX 0.47259 40 2PY 0.69444 41 2PZ 0.67193 42 3S 0.58390 43 3PX 0.52519 44 3PY 0.36124 45 3PZ 0.27329 46 6 C 1S 1.99652 47 2S 0.59378 48 2PX 0.47259 49 2PY 0.69444 50 2PZ 0.67193 51 3S 0.58390 52 3PX 0.52519 53 3PY 0.36124 54 3PZ 0.27329 55 7 C 1S 1.99652 56 2S 0.59378 57 2PX 0.47259 58 2PY 0.69444 59 2PZ 0.67193 60 3S 0.58390 61 3PX 0.52519 62 3PY 0.36124 63 3PZ 0.27329 64 8 C 1S 1.99652 65 2S 0.59378 66 2PX 0.47259 67 2PY 0.69444 68 2PZ 0.67193 69 3S 0.58390 70 3PX 0.52519 71 3PY 0.36124 72 3PZ 0.27329 73 9 C 1S 1.99664 74 2S 0.60120 75 2PX 0.48138 76 2PY 0.72083 77 2PZ 0.66764 78 3S 0.50641 79 3PX 0.49945 80 3PY 0.19541 81 3PZ 0.34453 82 10 C 1S 1.99664 83 2S 0.60120 84 2PX 0.48138 85 2PY 0.72083 86 2PZ 0.66764 87 3S 0.50641 88 3PX 0.49945 89 3PY 0.19541 90 3PZ 0.34453 91 11 C 1S 1.99652 92 2S 0.59386 93 2PX 0.48031 94 2PY 0.69376 95 2PZ 0.65558 96 3S 0.58258 97 3PX 0.53005 98 3PY 0.27308 99 3PZ 0.32767 100 12 C 1S 1.99652 101 2S 0.59386 102 2PX 0.48031 103 2PY 0.69376 104 2PZ 0.65558 105 3S 0.58258 106 3PX 0.53005 107 3PY 0.27308 108 3PZ 0.32767 109 13 C 1S 1.99652 110 2S 0.59386 111 2PX 0.48031 112 2PY 0.69376 113 2PZ 0.65558 114 3S 0.58258 115 3PX 0.53005 116 3PY 0.27308 117 3PZ 0.32767 118 14 C 1S 1.99652 119 2S 0.59386 120 2PX 0.48031 121 2PY 0.69376 122 2PZ 0.65558 123 3S 0.58258 124 3PX 0.53005 125 3PY 0.27308 126 3PZ 0.32767 127 15 H 1S 0.54365 128 2S 0.26008 129 16 H 1S 0.54365 130 2S 0.26008 131 17 H 1S 0.54365 132 2S 0.26008 133 18 H 1S 0.54365 134 2S 0.26008 135 19 H 1S 0.54041 136 2S 0.25570 137 20 H 1S 0.54041 138 2S 0.25570 139 21 H 1S 0.54041 140 2S 0.25570 141 22 H 1S 0.54041 142 2S 0.25570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224199 0.509478 -0.023625 -0.023625 -0.032740 -0.032740 2 C 0.509478 5.224199 0.407097 0.407097 -0.061869 -0.061869 3 C -0.023625 0.407097 4.962839 -0.035400 0.557857 0.002911 4 C -0.023625 0.407097 -0.035400 4.962839 0.002911 0.557857 5 C -0.032740 -0.061869 0.557857 0.002911 4.939626 -0.000047 6 C -0.032740 -0.061869 0.002911 0.557857 -0.000047 4.939626 7 C -0.061869 -0.032740 -0.057620 0.000525 0.468910 -0.000016 8 C -0.061869 -0.032740 0.000525 -0.057620 -0.000016 0.468910 9 C 0.407097 -0.023625 -0.023255 0.002054 -0.057620 0.000525 10 C 0.407097 -0.023625 0.002054 -0.023255 0.000525 -0.057620 11 C 0.005090 -0.086177 0.364580 -0.099413 0.004501 -0.000045 12 C 0.005090 -0.086177 -0.099413 0.364580 -0.000045 0.004501 13 C -0.086177 0.005090 -0.000238 0.000438 -0.000088 0.001005 14 C -0.086177 0.005090 0.000438 -0.000238 0.001005 -0.000088 15 H 0.000196 0.003510 -0.026047 -0.000151 0.378471 0.000001 16 H 0.000196 0.003510 -0.000151 -0.026047 0.000001 0.378471 17 H 0.003510 0.000196 0.002269 0.000000 -0.029183 0.000000 18 H 0.003510 0.000196 0.000000 0.002269 0.000000 -0.029183 19 H -0.000131 0.002167 -0.023680 0.002356 0.000725 -0.000046 20 H -0.000131 0.002167 0.002356 -0.023680 -0.000046 0.000725 21 H 0.002167 -0.000131 0.000002 -0.000004 0.000001 0.000007 22 H 0.002167 -0.000131 -0.000004 0.000002 0.000007 0.000001 7 8 9 10 11 12 1 C -0.061869 -0.061869 0.407097 0.407097 0.005090 0.005090 2 C -0.032740 -0.032740 -0.023625 -0.023625 -0.086177 -0.086177 3 C -0.057620 0.000525 -0.023255 0.002054 0.364580 -0.099413 4 C 0.000525 -0.057620 0.002054 -0.023255 -0.099413 0.364580 5 C 0.468910 -0.000016 -0.057620 0.000525 0.004501 -0.000045 6 C -0.000016 0.468910 0.000525 -0.057620 -0.000045 0.004501 7 C 4.939626 -0.000047 0.557857 0.002911 0.001005 -0.000088 8 C -0.000047 4.939626 0.002911 0.557857 -0.000088 0.001005 9 C 0.557857 0.002911 4.962839 -0.035400 0.000438 -0.000238 10 C 0.002911 0.557857 -0.035400 4.962839 -0.000238 0.000438 11 C 0.001005 -0.000088 0.000438 -0.000238 4.948050 0.639754 12 C -0.000088 0.001005 -0.000238 0.000438 0.639754 4.948050 13 C -0.000045 0.004501 -0.099413 0.364580 0.000004 -0.000002 14 C 0.004501 -0.000045 0.364580 -0.099413 -0.000002 0.000004 15 H -0.029183 0.000000 0.002269 0.000000 0.000112 0.000028 16 H 0.000000 -0.029183 0.000000 0.002269 0.000028 0.000112 17 H 0.378471 0.000001 -0.026047 -0.000151 -0.000041 0.000001 18 H 0.000001 0.378471 -0.000151 -0.026047 0.000001 -0.000041 19 H 0.000007 0.000001 -0.000004 0.000002 0.376005 -0.020140 20 H 0.000001 0.000007 0.000002 -0.000004 -0.020140 0.376005 21 H -0.000046 0.000725 0.002356 -0.023680 0.000000 0.000000 22 H 0.000725 -0.000046 -0.023680 0.002356 0.000000 0.000000 13 14 15 16 17 18 1 C -0.086177 -0.086177 0.000196 0.000196 0.003510 0.003510 2 C 0.005090 0.005090 0.003510 0.003510 0.000196 0.000196 3 C -0.000238 0.000438 -0.026047 -0.000151 0.002269 0.000000 4 C 0.000438 -0.000238 -0.000151 -0.026047 0.000000 0.002269 5 C -0.000088 0.001005 0.378471 0.000001 -0.029183 0.000000 6 C 0.001005 -0.000088 0.000001 0.378471 0.000000 -0.029183 7 C -0.000045 0.004501 -0.029183 0.000000 0.378471 0.000001 8 C 0.004501 -0.000045 0.000000 -0.029183 0.000001 0.378471 9 C -0.099413 0.364580 0.002269 0.000000 -0.026047 -0.000151 10 C 0.364580 -0.099413 0.000000 0.002269 -0.000151 -0.026047 11 C 0.000004 -0.000002 0.000112 0.000028 -0.000041 0.000001 12 C -0.000002 0.000004 0.000028 0.000112 0.000001 -0.000041 13 C 4.948050 0.639754 0.000001 -0.000041 0.000028 0.000112 14 C 0.639754 4.948050 -0.000041 0.000001 0.000112 0.000028 15 H 0.000001 -0.000041 0.474958 0.000000 -0.000899 0.000000 16 H -0.000041 0.000001 0.000000 0.474958 0.000000 -0.000899 17 H 0.000028 0.000112 -0.000899 0.000000 0.474958 0.000000 18 H 0.000112 0.000028 0.000000 -0.000899 0.000000 0.474958 19 H 0.000000 0.000000 0.000503 0.000000 0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000503 0.000000 0.000001 21 H 0.376005 -0.020140 0.000000 0.000001 0.000000 0.000503 22 H -0.020140 0.376005 0.000001 0.000000 0.000503 0.000000 19 20 21 22 1 C -0.000131 -0.000131 0.002167 0.002167 2 C 0.002167 0.002167 -0.000131 -0.000131 3 C -0.023680 0.002356 0.000002 -0.000004 4 C 0.002356 -0.023680 -0.000004 0.000002 5 C 0.000725 -0.000046 0.000001 0.000007 6 C -0.000046 0.000725 0.000007 0.000001 7 C 0.000007 0.000001 -0.000046 0.000725 8 C 0.000001 0.000007 0.000725 -0.000046 9 C -0.000004 0.000002 0.002356 -0.023680 10 C 0.000002 -0.000004 -0.023680 0.002356 11 C 0.376005 -0.020140 0.000000 0.000000 12 C -0.020140 0.376005 0.000000 0.000000 13 C 0.000000 0.000000 0.376005 -0.020140 14 C 0.000000 0.000000 -0.020140 0.376005 15 H 0.000503 0.000000 0.000000 0.000001 16 H 0.000000 0.000503 0.000001 0.000000 17 H 0.000001 0.000000 0.000000 0.000503 18 H 0.000000 0.000001 0.000503 0.000000 19 H 0.457997 0.000347 0.000000 0.000000 20 H 0.000347 0.457997 0.000000 0.000000 21 H 0.000000 0.000000 0.457997 0.000347 22 H 0.000000 0.000000 0.000347 0.457997 Mulliken atomic charges: 1 1 C -0.160715 2 C -0.160715 3 C -0.013493 4 C -0.013493 5 C -0.172887 6 C -0.172887 7 C -0.172887 8 C -0.172887 9 C -0.013493 10 C -0.013493 11 C -0.133424 12 C -0.133424 13 C -0.133424 14 C -0.133424 15 H 0.196270 16 H 0.196270 17 H 0.196270 18 H 0.196270 19 H 0.203891 20 H 0.203891 21 H 0.203891 22 H 0.203891 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.160715 2 C -0.160715 3 C -0.013493 4 C -0.013493 5 C 0.023383 6 C 0.023383 7 C 0.023383 8 C 0.023383 9 C -0.013493 10 C -0.013493 11 C 0.070468 12 C 0.070468 13 C 0.070468 14 C 0.070468 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2140.6693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.3358 YY= -67.5659 ZZ= -69.5452 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5202 YY= 7.2497 ZZ= 5.2705 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.3431 YYYY= -1071.8383 ZZZZ= -1509.4423 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -242.9303 XXZZ= -333.0768 YYZZ= -426.2516 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.773962272727D+02 E-N=-2.799153967147D+03 KE= 5.342923166994D+02 Symmetry AG KE= 1.510945050686D+02 Symmetry B1G KE= 1.877820830630D+00 Symmetry B2G KE= 4.170748700684D+00 Symmetry B3G KE= 1.108578157395D+02 Symmetry AU KE= 2.174493092515D+00 Symmetry B1U KE= 1.453546655258D+02 Symmetry B2U KE= 1.128246487773D+02 Symmetry B3U KE= 5.937618964465D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.232184 15.990201 2 (B2U)--O -11.232181 15.990663 3 (B1U)--O -11.231716 15.989463 4 (B3G)--O -11.231716 15.990386 5 (B1U)--O -11.227291 15.988765 6 (AG)--O -11.227278 15.988854 7 (B3G)--O -11.226246 15.992328 8 (B2U)--O -11.226235 15.992213 9 (B1U)--O -11.225351 15.989853 10 (B3G)--O -11.225331 15.988237 11 (AG)--O -11.225316 15.988197 12 (B2U)--O -11.225303 15.988901 13 (AG)--O -11.190423 15.979554 14 (B1U)--O -11.189156 15.986343 15 (AG)--O -1.214135 1.462357 16 (B1U)--O -1.152296 1.474596 17 (B2U)--O -1.109434 1.489073 18 (AG)--O -1.055961 1.491399 19 (AG)--O -0.997998 1.649750 20 (B3G)--O -0.995768 1.638961 21 (B1U)--O -0.953785 1.684205 22 (B2U)--O -0.882458 1.554311 23 (B1U)--O -0.846705 1.449496 24 (B3G)--O -0.790708 1.493657 25 (B2U)--O -0.781590 1.219399 26 (AG)--O -0.779800 1.465445 27 (AG)--O -0.706784 1.253251 28 (B3G)--O -0.688289 1.386467 29 (B1U)--O -0.630674 1.226372 30 (AG)--O -0.629679 1.206009 31 (B2U)--O -0.620049 1.280017 32 (B1U)--O -0.593181 1.470349 33 (B2U)--O -0.585053 1.490670 34 (B3U)--O -0.563725 0.845157 35 (AG)--O -0.558962 1.468400 36 (B1U)--O -0.548871 1.417891 37 (B3G)--O -0.536631 1.387533 38 (B2U)--O -0.497306 1.407077 39 (AG)--O -0.481812 1.603836 40 (B2G)--O -0.477819 0.910871 41 (B3G)--O -0.455802 1.551338 42 (B1G)--O -0.448271 0.938910 43 (B3U)--O -0.363777 1.026806 44 (B3U)--O -0.317104 1.096846 45 (AU)--O -0.311148 1.087247 46 (B2G)--O -0.269805 1.174503 47 (B1G)--V 0.029729 1.150546 48 (B2G)--V 0.143332 1.273782 49 (AU)--V 0.158564 1.251954 50 (B3U)--V 0.230475 1.403710 51 (AG)--V 0.255693 0.880830 52 (B1G)--V 0.266005 1.350355 53 (B2U)--V 0.274631 0.850844 54 (B1U)--V 0.280769 0.849645 55 (AG)--V 0.286298 0.871942 56 (B3G)--V 0.295272 1.035719 57 (B2U)--V 0.316645 0.993265 58 (B1U)--V 0.322708 0.975632 59 (B3G)--V 0.336865 0.905365 60 (AU)--V 0.340043 1.494316 61 (B1U)--V 0.368914 1.797426 62 (AG)--V 0.412578 1.793291 63 (B2U)--V 0.414807 1.513124 64 (B3G)--V 0.441694 1.435439 65 (B2G)--V 0.460268 1.754722 66 (B1U)--V 0.481848 1.636162 67 (B2U)--V 0.492640 1.841230 68 (AG)--V 0.503300 1.719242 69 (B3G)--V 0.540990 1.860674 70 (AG)--V 0.579743 1.547703 71 (B1U)--V 0.605622 2.064830 72 (B2U)--V 0.608346 1.980854 73 (B3G)--V 0.671508 2.483022 74 (B2U)--V 0.677260 1.930345 75 (B1U)--V 0.758905 3.102429 76 (B3G)--V 0.783364 2.644829 77 (AG)--V 0.785127 2.205360 78 (B1U)--V 0.792170 2.312261 79 (B3U)--V 0.825429 2.276588 80 (B1G)--V 0.862889 2.337811 81 (AG)--V 0.864652 2.316476 82 (B2G)--V 0.867652 2.340425 83 (B1U)--V 0.881773 2.555040 84 (B3G)--V 0.888518 2.511093 85 (B2U)--V 0.899559 2.469777 86 (B3U)--V 0.905559 2.392567 87 (AG)--V 0.906902 2.213163 88 (AU)--V 0.920383 2.476676 89 (B2U)--V 0.928870 2.640072 90 (B1U)--V 0.944323 2.335652 91 (B2U)--V 0.958274 2.307127 92 (B3U)--V 0.965904 2.454414 93 (B3G)--V 0.966381 2.880888 94 (AG)--V 0.977977 2.489718 95 (B2G)--V 0.984505 2.488283 96 (B1G)--V 0.993165 2.596834 97 (B1U)--V 1.033300 2.238479 98 (AG)--V 1.034580 2.333282 99 (B2G)--V 1.038195 2.561678 100 (AU)--V 1.043835 2.602572 101 (B1G)--V 1.061886 2.609144 102 (B3U)--V 1.101052 2.612629 103 (AU)--V 1.152885 2.632577 104 (AG)--V 1.175866 3.049296 105 (B1U)--V 1.175934 3.234687 106 (B3G)--V 1.177018 3.433161 107 (B2U)--V 1.183973 3.405817 108 (B3G)--V 1.190651 3.389831 109 (B2U)--V 1.210207 3.235264 110 (B1U)--V 1.217642 3.327324 111 (B2G)--V 1.218193 2.677943 112 (AG)--V 1.233059 2.981158 113 (B3G)--V 1.253345 2.968675 114 (B2U)--V 1.285001 2.989942 115 (B1U)--V 1.296034 3.280431 116 (AG)--V 1.300773 2.848507 117 (B3G)--V 1.337520 2.995778 118 (B1U)--V 1.383371 2.700961 119 (B2U)--V 1.406801 2.716152 120 (B3G)--V 1.408016 2.838284 121 (AG)--V 1.429616 2.908550 122 (B3G)--V 1.489025 2.615647 123 (B1U)--V 1.497740 2.563736 124 (AG)--V 1.570690 2.626010 125 (B2U)--V 1.571551 2.688406 126 (B2U)--V 1.591955 3.229621 127 (B1U)--V 1.619541 3.235592 128 (B3G)--V 1.679318 2.762323 129 (AG)--V 1.679887 2.821883 130 (B2U)--V 1.700206 2.835955 131 (B1U)--V 1.703056 2.761540 132 (B3G)--V 1.711042 3.014806 133 (B1U)--V 1.872838 3.139927 134 (AG)--V 1.873551 3.100519 135 (B2U)--V 1.908678 3.282829 136 (B3G)--V 1.935627 3.217483 137 (AG)--V 1.957649 3.231207 138 (B1U)--V 1.967115 3.327978 139 (B2U)--V 2.026669 3.026905 140 (B3G)--V 2.141325 3.239488 141 (B3G)--V 2.374473 3.535030 142 (B1U)--V 2.434870 3.345959 Total kinetic energy from orbitals= 5.342923166994D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 17:56:04 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:04 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:04 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 1.9 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.18824680D-16-5.32907052D-15-5.32907052D-15 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.001072225 2 6 0.000000000 0.000000000 0.001072225 3 6 0.000000000 0.005172498 0.010311201 4 6 0.000000000 -0.005172498 0.010311201 5 6 0.000000000 -0.013144448 -0.000156018 6 6 0.000000000 0.013144448 -0.000156018 7 6 0.000000000 -0.013144448 0.000156018 8 6 0.000000000 0.013144448 0.000156018 9 6 0.000000000 0.005172498 -0.010311201 10 6 0.000000000 -0.005172498 -0.010311201 11 6 0.000000000 -0.025927821 -0.000389962 12 6 0.000000000 0.025927821 -0.000389962 13 6 0.000000000 0.025927821 0.000389962 14 6 0.000000000 -0.025927821 0.000389962 15 1 0.000000000 -0.000291254 0.000150584 16 1 0.000000000 0.000291254 0.000150584 17 1 0.000000000 -0.000291254 -0.000150584 18 1 0.000000000 0.000291254 -0.000150584 19 1 0.000000000 -0.000351382 0.000209267 20 1 0.000000000 0.000351382 0.000209267 21 1 0.000000000 0.000351382 -0.000209267 22 1 0.000000000 -0.000351382 -0.000209267 ------------------------------------------------------------------- Cartesian Forces: Max 0.025927821 RMS 0.007703325 Leave Link 716 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025060007 RMS 0.004497376 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44974D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01285 0.01356 0.01435 0.01537 0.01589 Eigenvalues --- 0.01619 0.01688 0.01707 0.01798 0.01834 Eigenvalues --- 0.01881 0.01914 0.02000 0.02003 0.02029 Eigenvalues --- 0.02030 0.02146 0.02267 0.02295 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22418 0.22721 0.22727 Eigenvalues --- 0.22925 0.24489 0.24574 0.24813 0.25000 Eigenvalues --- 0.31286 0.31463 0.31475 0.32655 0.33736 Eigenvalues --- 0.36733 0.36908 0.36908 0.36908 0.36908 Eigenvalues --- 0.37361 0.37361 0.37361 0.37361 0.37763 Eigenvalues --- 0.38799 0.40818 0.43129 0.46857 0.47406 Eigenvalues --- 0.47411 0.48087 0.49152 0.49247 0.53251 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.59039758D-03 EMin= 1.28505567D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01540789 RMS(Int)= 0.00001867 Iteration 2 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 ClnCor: largest displacement from symmetrization is 4.64D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53223 -0.00960 0.00000 -0.01594 -0.01596 2.51627 R2 2.65693 -0.01028 0.00000 -0.02130 -0.02131 2.63562 R3 2.65693 -0.01028 0.00000 -0.02130 -0.02131 2.63562 R4 2.65693 -0.01028 0.00000 -0.02130 -0.02131 2.63562 R5 2.65693 -0.01028 0.00000 -0.02130 -0.02131 2.63562 R6 2.61216 -0.01455 0.00000 -0.02975 -0.02975 2.58241 R7 2.82302 0.00058 0.00000 0.00107 0.00107 2.82409 R8 2.61216 -0.01455 0.00000 -0.02975 -0.02975 2.58241 R9 2.82302 0.00058 0.00000 0.00107 0.00107 2.82409 R10 2.74898 -0.00586 0.00000 -0.01586 -0.01585 2.73314 R11 2.02686 -0.00033 0.00000 -0.00088 -0.00088 2.02598 R12 2.74898 -0.00586 0.00000 -0.01586 -0.01585 2.73314 R13 2.02686 -0.00033 0.00000 -0.00088 -0.00088 2.02598 R14 2.61216 -0.01455 0.00000 -0.02975 -0.02975 2.58241 R15 2.02686 -0.00033 0.00000 -0.00088 -0.00088 2.02598 R16 2.61216 -0.01455 0.00000 -0.02975 -0.02975 2.58241 R17 2.02686 -0.00033 0.00000 -0.00088 -0.00088 2.02598 R18 2.82302 0.00058 0.00000 0.00107 0.00107 2.82409 R19 2.82302 0.00058 0.00000 0.00107 0.00107 2.82409 R20 2.59085 -0.02506 0.00000 -0.05008 -0.05007 2.54078 R21 2.02006 -0.00037 0.00000 -0.00098 -0.00098 2.01907 R22 2.02006 -0.00037 0.00000 -0.00098 -0.00098 2.01907 R23 2.59085 -0.02506 0.00000 -0.05008 -0.05007 2.54078 R24 2.02006 -0.00037 0.00000 -0.00098 -0.00098 2.01907 R25 2.02006 -0.00037 0.00000 -0.00098 -0.00098 2.01907 A1 2.14255 0.00084 0.00000 0.00231 0.00230 2.14485 A2 2.14255 0.00084 0.00000 0.00231 0.00230 2.14485 A3 1.99809 -0.00169 0.00000 -0.00461 -0.00460 1.99348 A4 2.14255 0.00084 0.00000 0.00231 0.00230 2.14485 A5 2.14255 0.00084 0.00000 0.00231 0.00230 2.14485 A6 1.99809 -0.00169 0.00000 -0.00461 -0.00460 1.99348 A7 2.03594 -0.00167 0.00000 -0.00619 -0.00620 2.02974 A8 1.80349 -0.00009 0.00000 0.00101 0.00100 1.80449 A9 2.44375 0.00176 0.00000 0.00518 0.00520 2.44895 A10 2.03594 -0.00167 0.00000 -0.00619 -0.00620 2.02974 A11 1.80349 -0.00009 0.00000 0.00101 0.00100 1.80449 A12 2.44375 0.00176 0.00000 0.00518 0.00520 2.44895 A13 2.10469 0.00083 0.00000 0.00388 0.00389 2.10859 A14 2.12403 -0.00042 0.00000 -0.00196 -0.00196 2.12207 A15 2.05446 -0.00041 0.00000 -0.00193 -0.00193 2.05253 A16 2.10469 0.00083 0.00000 0.00388 0.00389 2.10859 A17 2.12403 -0.00042 0.00000 -0.00196 -0.00196 2.12207 A18 2.05446 -0.00041 0.00000 -0.00193 -0.00193 2.05253 A19 2.10469 0.00083 0.00000 0.00388 0.00389 2.10859 A20 2.05446 -0.00041 0.00000 -0.00193 -0.00193 2.05253 A21 2.12403 -0.00042 0.00000 -0.00196 -0.00196 2.12207 A22 2.10469 0.00083 0.00000 0.00388 0.00389 2.10859 A23 2.05446 -0.00041 0.00000 -0.00193 -0.00193 2.05253 A24 2.12403 -0.00042 0.00000 -0.00196 -0.00196 2.12207 A25 2.03594 -0.00167 0.00000 -0.00619 -0.00620 2.02974 A26 1.80349 -0.00009 0.00000 0.00101 0.00100 1.80449 A27 2.44375 0.00176 0.00000 0.00518 0.00520 2.44895 A28 2.03594 -0.00167 0.00000 -0.00619 -0.00620 2.02974 A29 1.80349 -0.00009 0.00000 0.00101 0.00100 1.80449 A30 2.44375 0.00176 0.00000 0.00518 0.00520 2.44895 A31 1.90985 0.00093 0.00000 0.00130 0.00130 1.91116 A32 2.18892 -0.00030 0.00000 0.00037 0.00037 2.18929 A33 2.18441 -0.00063 0.00000 -0.00167 -0.00167 2.18274 A34 1.90985 0.00093 0.00000 0.00130 0.00130 1.91116 A35 2.18892 -0.00030 0.00000 0.00037 0.00037 2.18929 A36 2.18441 -0.00063 0.00000 -0.00167 -0.00167 2.18274 A37 1.90985 0.00093 0.00000 0.00130 0.00130 1.91116 A38 2.18892 -0.00030 0.00000 0.00037 0.00037 2.18929 A39 2.18441 -0.00063 0.00000 -0.00167 -0.00167 2.18274 A40 1.90985 0.00093 0.00000 0.00130 0.00130 1.91116 A41 2.18892 -0.00030 0.00000 0.00037 0.00037 2.18929 A42 2.18441 -0.00063 0.00000 -0.00167 -0.00167 2.18274 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025060 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.051952 0.001800 NO RMS Displacement 0.015405 0.001200 NO Predicted change in Energy=-2.827660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665776 2 6 0 0.000000 0.000000 -0.665776 3 6 0 0.000000 1.171146 -1.423162 4 6 0 0.000000 -1.171146 -1.423162 5 6 0 0.000000 2.344798 -0.723157 6 6 0 0.000000 -2.344798 -0.723157 7 6 0 0.000000 2.344798 0.723157 8 6 0 0.000000 -2.344798 0.723157 9 6 0 0.000000 1.171146 1.423162 10 6 0 0.000000 -1.171146 1.423162 11 6 0 0.000000 0.672261 -2.831878 12 6 0 0.000000 -0.672261 -2.831878 13 6 0 0.000000 -0.672261 2.831878 14 6 0 0.000000 0.672261 2.831878 15 1 0 0.000000 3.294891 -1.219875 16 1 0 0.000000 -3.294891 -1.219875 17 1 0 0.000000 3.294891 1.219875 18 1 0 0.000000 -3.294891 1.219875 19 1 0 0.000000 1.286043 -3.706437 20 1 0 0.000000 -1.286043 -3.706437 21 1 0 0.000000 -1.286043 3.706437 22 1 0 0.000000 1.286043 3.706437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331552 0.000000 3 C 2.394837 1.394710 0.000000 4 C 2.394837 1.394710 2.342292 0.000000 5 C 2.725292 2.345500 1.366553 3.584951 0.000000 6 C 2.725292 2.345500 3.584951 1.366553 4.689597 7 C 2.345500 2.725292 2.446251 4.119290 1.446313 8 C 2.345500 2.725292 4.119290 2.446251 4.907560 9 C 1.394710 2.394837 2.846324 3.686176 2.446251 10 C 1.394710 2.394837 3.686176 2.846324 4.119290 11 C 3.561674 2.268024 1.494445 2.320050 2.691484 12 C 3.561674 2.268024 2.320050 1.494445 3.680945 13 C 2.268024 3.561674 4.637188 4.284186 4.662716 14 C 2.268024 3.561674 4.284186 4.637188 3.928823 15 H 3.796312 3.341157 2.133452 4.470661 1.072103 16 H 3.796312 3.341157 4.470661 2.133452 5.661521 17 H 3.341157 3.796312 3.390566 5.189521 2.162879 18 H 3.341157 3.796312 5.189521 3.390566 5.965020 19 H 4.557429 3.301443 2.286164 3.354269 3.165585 20 H 4.557429 3.301443 3.354269 2.286164 4.699252 21 H 3.301443 4.557429 5.687756 5.130886 5.727505 22 H 3.301443 4.557429 5.130886 5.687756 4.554368 6 7 8 9 10 6 C 0.000000 7 C 4.907560 0.000000 8 C 1.446313 4.689597 0.000000 9 C 4.119290 1.366553 3.584951 0.000000 10 C 2.446251 3.584951 1.366553 2.342292 0.000000 11 C 3.680945 3.928823 4.662716 4.284186 4.637188 12 C 2.691484 4.662716 3.928823 4.637188 4.284186 13 C 3.928823 3.680945 2.691484 2.320050 1.494445 14 C 4.662716 2.691484 3.680945 1.494445 2.320050 15 H 5.661521 2.162879 5.965020 3.390566 5.189521 16 H 1.072103 5.965020 2.162879 5.189521 3.390566 17 H 5.965020 1.072103 5.661521 2.133452 4.470661 18 H 2.162879 5.661521 1.072103 4.470661 2.133452 19 H 4.699252 4.554368 5.727505 5.130886 5.687756 20 H 3.165585 5.727505 4.554368 5.687756 5.130886 21 H 4.554368 4.699252 3.165585 3.354269 2.286164 22 H 5.727505 3.165585 4.699252 2.286164 3.354269 11 12 13 14 15 11 C 0.000000 12 C 1.344522 0.000000 13 C 5.821157 5.663756 0.000000 14 C 5.663756 5.821157 1.344522 0.000000 15 H 3.078432 4.282155 5.670538 4.826478 0.000000 16 H 4.282155 3.078432 4.826478 5.670538 6.589782 17 H 4.826478 5.670538 4.282155 3.078432 2.439749 18 H 5.670538 4.826478 3.078432 4.282155 7.026920 19 H 1.068448 2.144716 6.825285 6.567061 3.196634 20 H 2.144716 1.068448 6.567061 6.825285 5.212288 21 H 6.825285 6.567061 1.068448 2.144716 6.727072 22 H 6.567061 6.825285 2.144716 1.068448 5.320153 16 17 18 19 20 16 H 0.000000 17 H 7.026920 0.000000 18 H 2.439749 6.589782 0.000000 19 H 5.212288 5.320153 6.727072 0.000000 20 H 3.196634 6.727072 5.320153 2.572085 0.000000 21 H 5.320153 5.212288 3.196634 7.846422 7.412875 22 H 6.727072 3.196634 5.212288 7.412875 7.846422 21 22 21 H 0.000000 22 H 2.572085 0.000000 Stoichiometry C14H8 Framework group D2H[C2"(C.C),SG(C12H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665776 2 6 0 0.000000 0.000000 -0.665776 3 6 0 0.000000 1.171146 -1.423162 4 6 0 0.000000 -1.171146 -1.423162 5 6 0 0.000000 2.344798 -0.723157 6 6 0 0.000000 -2.344798 -0.723157 7 6 0 0.000000 2.344798 0.723157 8 6 0 0.000000 -2.344798 0.723157 9 6 0 0.000000 1.171146 1.423162 10 6 0 0.000000 -1.171146 1.423162 11 6 0 0.000000 0.672261 -2.831878 12 6 0 0.000000 -0.672261 -2.831878 13 6 0 0.000000 -0.672261 2.831878 14 6 0 0.000000 0.672261 2.831878 15 1 0 0.000000 3.294891 -1.219875 16 1 0 0.000000 -3.294891 -1.219875 17 1 0 0.000000 3.294891 1.219875 18 1 0 0.000000 -3.294891 1.219875 19 1 0 0.000000 1.286043 -3.706437 20 1 0 0.000000 -1.286043 -3.706437 21 1 0 0.000000 -1.286043 3.706437 22 1 0 0.000000 1.286043 3.706437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575712 0.8724321 0.5150910 Leave Link 202 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 27 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of B1U symmetry. There are 27 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 142 basis functions, 312 primitive gaussians, 142 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 782.9154130113 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 22 NActive= 22 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T NBF= 30 6 8 27 6 30 27 8 NBsUse= 142 1.00D-06 NBFU= 30 6 8 27 6 30 27 8 Leave Link 302 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (B2U) (AG) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (B2U) (B3U) (AG) (B1U) (B3G) (B2U) (AG) (B2G) (B3G) (B1G) (B3U) (B3U) (AU) (B2G) Virtual (B1G) (B2G) (AU) (B3U) (AG) (B1G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AU) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (B2U) (AG) (B3G) (AG) (B1U) (B2U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) (B3U) (B1G) (AG) (B2G) (B1U) (B3G) (B2U) (B3U) (AG) (AU) (B2U) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (B1G) (B1U) (AG) (B2G) (AU) (B1G) (B3U) (AU) (AG) (B1U) (B3G) (B2U) (B3G) (B2U) (B1U) (B2G) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B3G) (AG) (B3G) (B1U) (AG) (B2U) (B2U) (B1U) (B3G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.87D+02 ExpMxC= 4.87D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Harris En= -534.744643036557 Leave Link 401 at Fri Mar 4 17:56:07 2011, MaxMem= 33554432 cpu: 0.4 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 81418 IEndB= 81418 NGot= 33554432 MDV= 33509961 LenX= 33509961 LenY= 33489356 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -533.997042013501 DIIS: error= 2.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -533.997042013501 IErMin= 1 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 7.87D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.311 Goal= None Shift= 0.000 GapD= 0.311 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.36D-04 MaxDP=4.11D-03 OVMax= 4.53D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.08D-04 CP: 1.00D+00 E= -533.997956431260 Delta-E= -0.000914417759 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -533.997956431260 IErMin= 2 ErrMin= 5.62D-04 ErrMax= 5.62D-04 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 7.87D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: 0.166D-02 0.998D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.166D-02 0.998D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=8.87D-05 MaxDP=7.73D-04 DE=-9.14D-04 OVMax= 2.21D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.69D-05 CP: 1.00D+00 1.09D+00 E= -533.998011173025 Delta-E= -0.000054741765 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -533.998011173025 IErMin= 3 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 4.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.514D-01 0.140D+00 0.912D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.513D-01 0.140D+00 0.912D+00 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=3.98D-05 MaxDP=4.43D-04 DE=-5.47D-05 OVMax= 7.43D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 1.12D+00 7.88D-01 E= -533.998018057505 Delta-E= -0.000006884480 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -533.998018057505 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 7.47D-07 BMatP= 5.27D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.156D-01-0.139D-01 0.292D+00 0.738D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D-01-0.139D-01 0.291D+00 0.738D+00 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=1.04D-04 DE=-6.88D-06 OVMax= 3.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -533.998022134301 Delta-E= -0.000004076796 Rises=F Damp=F DIIS: error= 2.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -533.998022134301 IErMin= 1 ErrMin= 2.61D-05 ErrMax= 2.61D-05 EMaxC= 1.00D-01 BMatC= 6.63D-08 BMatP= 6.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=1.04D-04 DE=-4.08D-06 OVMax= 1.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.45D-06 CP: 1.00D+00 E= -533.998022218195 Delta-E= -0.000000083895 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -533.998022218195 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 7.73D-09 BMatP= 6.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.883D+00 Coeff: 0.117D+00 0.883D+00 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.47D-05 DE=-8.39D-08 OVMax= 6.73D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.66D-07 CP: 1.00D+00 1.04D+00 E= -533.998022232661 Delta-E= -0.000000014466 Rises=F Damp=F DIIS: error= 6.65D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -533.998022232661 IErMin= 3 ErrMin= 6.65D-06 ErrMax= 6.65D-06 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 7.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.799D-01 0.295D+00 0.785D+00 Coeff: -0.799D-01 0.295D+00 0.785D+00 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=9.96D-06 DE=-1.45D-08 OVMax= 2.31D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.40D-07 CP: 1.00D+00 1.07D+00 8.41D-01 E= -533.998022237501 Delta-E= -0.000000004840 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -533.998022237501 IErMin= 4 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.160D+00-0.265D+00 0.142D+01 Coeff: 0.194D-02-0.160D+00-0.265D+00 0.142D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=4.69D-06 DE=-4.84D-09 OVMax= 2.23D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.07D+00 9.39D-01 1.50D+00 E= -533.998022238446 Delta-E= -0.000000000945 Rises=F Damp=F DIIS: error= 5.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -533.998022238446 IErMin= 5 ErrMin= 5.32D-07 ErrMax= 5.32D-07 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02-0.203D-01-0.820D-01 0.871D-01 0.101D+01 Coeff: 0.491D-02-0.203D-01-0.820D-01 0.871D-01 0.101D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=8.80D-08 MaxDP=1.20D-06 DE=-9.45D-10 OVMax= 4.88D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 1.07D+00 9.33D-01 1.61D+00 1.26D+00 E= -533.998022238459 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -533.998022238459 IErMin= 6 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-02 0.293D-01 0.479D-01-0.208D+00-0.238D+00 0.137D+01 Coeff: -0.135D-02 0.293D-01 0.479D-01-0.208D+00-0.238D+00 0.137D+01 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=7.82D-07 DE=-1.25D-11 OVMax= 3.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 9.62D-09 CP: 1.00D+00 1.07D+00 9.31D-01 1.64D+00 1.46D+00 CP: 1.49D+00 E= -533.998022238436 Delta-E= 0.000000000023 Rises=F Damp=F DIIS: error= 6.22D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -533.998022238459 IErMin= 7 ErrMin= 6.22D-08 ErrMax= 6.22D-08 EMaxC= 1.00D-01 BMatC= 9.85D-14 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03 0.637D-02 0.132D-01-0.428D-01-0.105D+00 0.229D+00 Coeff-Com: 0.900D+00 Coeff: -0.533D-03 0.637D-02 0.132D-01-0.428D-01-0.105D+00 0.229D+00 Coeff: 0.900D+00 Gap= 0.312 Goal= None Shift= 0.000 RMSDP=7.00D-09 MaxDP=1.21D-07 DE= 2.25D-11 OVMax= 4.45D-07 SCF Done: E(RHF) = -533.998022238 A.U. after 11 cycles Convg = 0.7001D-08 -V/T = 1.9984 KE= 5.348345212091D+02 PE=-2.810679261722D+03 EE= 9.589313052633D+02 Leave Link 502 at Fri Mar 4 17:56:12 2011, MaxMem= 33554432 cpu: 5.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:12 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:12 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:14 2011, MaxMem= 33554432 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.16581985D-16 8.88178420D-15-3.55271368D-15 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.002062404 2 6 0.000000000 0.000000000 -0.002062404 3 6 0.000000000 0.003201095 0.000564086 4 6 0.000000000 -0.003201095 0.000564086 5 6 0.000000000 0.002154710 -0.000855914 6 6 0.000000000 -0.002154710 -0.000855914 7 6 0.000000000 0.002154710 0.000855914 8 6 0.000000000 -0.002154710 0.000855914 9 6 0.000000000 0.003201095 -0.000564086 10 6 0.000000000 -0.003201095 -0.000564086 11 6 0.000000000 0.000994809 -0.001199963 12 6 0.000000000 -0.000994809 -0.001199963 13 6 0.000000000 -0.000994809 0.001199963 14 6 0.000000000 0.000994809 0.001199963 15 1 0.000000000 0.000504434 0.000157859 16 1 0.000000000 -0.000504434 0.000157859 17 1 0.000000000 0.000504434 -0.000157859 18 1 0.000000000 -0.000504434 -0.000157859 19 1 0.000000000 0.000658169 0.000213285 20 1 0.000000000 -0.000658169 0.000213285 21 1 0.000000000 -0.000658169 -0.000213285 22 1 0.000000000 0.000658169 -0.000213285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201095 RMS 0.001134979 Leave Link 716 at Fri Mar 4 17:56:14 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003412277 RMS 0.001065122 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10651D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-03 DEPred=-2.83D-03 R= 8.20D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2280D-01 Trust test= 8.20D-01 RLast= 1.08D-01 DXMaxT set to 3.23D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01283 0.01354 0.01429 0.01530 0.01587 Eigenvalues --- 0.01617 0.01686 0.01705 0.01798 0.01834 Eigenvalues --- 0.01881 0.01913 0.01998 0.02001 0.02029 Eigenvalues --- 0.02031 0.02144 0.02268 0.02295 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.22416 0.22716 0.22721 Eigenvalues --- 0.22914 0.24572 0.24782 0.24814 0.25000 Eigenvalues --- 0.31253 0.31346 0.31434 0.32651 0.33040 Eigenvalues --- 0.36710 0.36908 0.36908 0.36908 0.36908 Eigenvalues --- 0.37361 0.37361 0.37361 0.37363 0.37748 Eigenvalues --- 0.39129 0.40779 0.43093 0.46851 0.47400 Eigenvalues --- 0.47800 0.48069 0.49244 0.52541 0.59667 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51370670D-04 EMin= 1.28342865D-02 Quartic linear search produced a step of -0.15419. Iteration 1 RMS(Cart)= 0.00432464 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 7.17D-12 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51627 0.00193 0.00246 0.00026 0.00274 2.51901 R2 2.63562 0.00341 0.00329 0.00281 0.00610 2.64172 R3 2.63562 0.00341 0.00329 0.00281 0.00610 2.64172 R4 2.63562 0.00341 0.00329 0.00281 0.00610 2.64172 R5 2.63562 0.00341 0.00329 0.00281 0.00610 2.64172 R6 2.58241 0.00254 0.00459 -0.00142 0.00316 2.58557 R7 2.82409 0.00152 -0.00017 0.00393 0.00377 2.82786 R8 2.58241 0.00254 0.00459 -0.00142 0.00316 2.58557 R9 2.82409 0.00152 -0.00017 0.00393 0.00377 2.82786 R10 2.73314 0.00119 0.00244 -0.00075 0.00169 2.73483 R11 2.02598 0.00037 0.00013 0.00069 0.00082 2.02680 R12 2.73314 0.00119 0.00244 -0.00075 0.00169 2.73483 R13 2.02598 0.00037 0.00013 0.00069 0.00082 2.02680 R14 2.58241 0.00254 0.00459 -0.00142 0.00316 2.58557 R15 2.02598 0.00037 0.00013 0.00069 0.00082 2.02680 R16 2.58241 0.00254 0.00459 -0.00142 0.00316 2.58557 R17 2.02598 0.00037 0.00013 0.00069 0.00082 2.02680 R18 2.82409 0.00152 -0.00017 0.00393 0.00377 2.82786 R19 2.82409 0.00152 -0.00017 0.00393 0.00377 2.82786 R20 2.54078 0.00341 0.00772 -0.00419 0.00352 2.54430 R21 2.01907 0.00020 0.00015 0.00027 0.00042 2.01950 R22 2.01907 0.00020 0.00015 0.00027 0.00042 2.01950 R23 2.54078 0.00341 0.00772 -0.00419 0.00352 2.54430 R24 2.01907 0.00020 0.00015 0.00027 0.00042 2.01950 R25 2.01907 0.00020 0.00015 0.00027 0.00042 2.01950 A1 2.14485 -0.00095 -0.00035 -0.00266 -0.00301 2.14184 A2 2.14485 -0.00095 -0.00035 -0.00266 -0.00301 2.14184 A3 1.99348 0.00190 0.00071 0.00532 0.00602 1.99951 A4 2.14485 -0.00095 -0.00035 -0.00266 -0.00301 2.14184 A5 2.14485 -0.00095 -0.00035 -0.00266 -0.00301 2.14184 A6 1.99348 0.00190 0.00071 0.00532 0.00602 1.99951 A7 2.02974 0.00148 0.00096 0.00407 0.00502 2.03477 A8 1.80449 -0.00171 -0.00015 -0.00527 -0.00542 1.79907 A9 2.44895 0.00023 -0.00080 0.00120 0.00040 2.44935 A10 2.02974 0.00148 0.00096 0.00407 0.00502 2.03477 A11 1.80449 -0.00171 -0.00015 -0.00527 -0.00542 1.79907 A12 2.44895 0.00023 -0.00080 0.00120 0.00040 2.44935 A13 2.10859 -0.00053 -0.00060 -0.00141 -0.00201 2.10658 A14 2.12207 0.00064 0.00030 0.00270 0.00300 2.12508 A15 2.05253 -0.00011 0.00030 -0.00129 -0.00099 2.05153 A16 2.10859 -0.00053 -0.00060 -0.00141 -0.00201 2.10658 A17 2.12207 0.00064 0.00030 0.00270 0.00300 2.12508 A18 2.05253 -0.00011 0.00030 -0.00129 -0.00099 2.05153 A19 2.10859 -0.00053 -0.00060 -0.00141 -0.00201 2.10658 A20 2.05253 -0.00011 0.00030 -0.00129 -0.00099 2.05153 A21 2.12207 0.00064 0.00030 0.00270 0.00300 2.12508 A22 2.10859 -0.00053 -0.00060 -0.00141 -0.00201 2.10658 A23 2.05253 -0.00011 0.00030 -0.00129 -0.00099 2.05153 A24 2.12207 0.00064 0.00030 0.00270 0.00300 2.12508 A25 2.02974 0.00148 0.00096 0.00407 0.00502 2.03477 A26 1.80449 -0.00171 -0.00015 -0.00527 -0.00542 1.79907 A27 2.44895 0.00023 -0.00080 0.00120 0.00040 2.44935 A28 2.02974 0.00148 0.00096 0.00407 0.00502 2.03477 A29 1.80449 -0.00171 -0.00015 -0.00527 -0.00542 1.79907 A30 2.44895 0.00023 -0.00080 0.00120 0.00040 2.44935 A31 1.91116 0.00076 -0.00020 0.00261 0.00241 1.91356 A32 2.18929 -0.00105 -0.00006 -0.00462 -0.00467 2.18462 A33 2.18274 0.00029 0.00026 0.00200 0.00226 2.18500 A34 1.91116 0.00076 -0.00020 0.00261 0.00241 1.91356 A35 2.18929 -0.00105 -0.00006 -0.00462 -0.00467 2.18462 A36 2.18274 0.00029 0.00026 0.00200 0.00226 2.18500 A37 1.91116 0.00076 -0.00020 0.00261 0.00241 1.91356 A38 2.18929 -0.00105 -0.00006 -0.00462 -0.00467 2.18462 A39 2.18274 0.00029 0.00026 0.00200 0.00226 2.18500 A40 1.91116 0.00076 -0.00020 0.00261 0.00241 1.91356 A41 2.18929 -0.00105 -0.00006 -0.00462 -0.00467 2.18462 A42 2.18274 0.00029 0.00026 0.00200 0.00226 2.18500 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.016472 0.001800 NO RMS Displacement 0.004326 0.001200 NO Predicted change in Energy=-1.614667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:56:14 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666500 2 6 0 0.000000 0.000000 -0.666500 3 6 0 0.000000 1.176140 -1.422101 4 6 0 0.000000 -1.176140 -1.422101 5 6 0 0.000000 2.352637 -0.723604 6 6 0 0.000000 -2.352637 -0.723604 7 6 0 0.000000 2.352637 0.723604 8 6 0 0.000000 -2.352637 0.723604 9 6 0 0.000000 1.176140 1.422101 10 6 0 0.000000 -1.176140 1.422101 11 6 0 0.000000 0.673194 -2.831487 12 6 0 0.000000 -0.673194 -2.831487 13 6 0 0.000000 -0.673194 2.831487 14 6 0 0.000000 0.673194 2.831487 15 1 0 0.000000 3.303607 -1.219581 16 1 0 0.000000 -3.303607 -1.219581 17 1 0 0.000000 3.303607 1.219581 18 1 0 0.000000 -3.303607 1.219581 19 1 0 0.000000 1.289080 -3.704838 20 1 0 0.000000 -1.289080 -3.704838 21 1 0 0.000000 -1.289080 3.704838 22 1 0 0.000000 1.289080 3.704838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333000 0.000000 3 C 2.396989 1.397940 0.000000 4 C 2.396989 1.397940 2.352280 0.000000 5 C 2.732635 2.353330 1.368226 3.597244 0.000000 6 C 2.732635 2.353330 3.597244 1.368226 4.705275 7 C 2.353330 2.732635 2.447079 4.129930 1.447209 8 C 2.353330 2.732635 4.129930 2.447079 4.922806 9 C 1.397940 2.396989 2.844201 3.690894 2.447079 10 C 1.397940 2.396989 3.690894 2.844201 4.129930 11 C 3.562177 2.267236 1.496438 2.325168 2.695126 12 C 3.562177 2.267236 2.325168 1.496438 3.687658 13 C 2.267236 3.562177 4.638215 4.283219 4.668440 14 C 2.267236 3.562177 4.283219 4.638215 3.931820 15 H 3.804093 3.349585 2.137085 4.484323 1.072537 16 H 3.804093 3.349585 4.484323 2.137085 5.677948 17 H 3.349585 3.804093 3.391843 5.200636 2.163403 18 H 3.349585 3.804093 5.200636 3.391843 5.980725 19 H 4.557447 3.300488 2.285529 3.359792 3.165266 20 H 4.557447 3.300488 3.359792 2.285529 4.706364 21 H 3.300488 4.557447 5.688832 5.128182 5.733516 22 H 3.300488 4.557447 5.128182 5.688832 4.554366 6 7 8 9 10 6 C 0.000000 7 C 4.922806 0.000000 8 C 1.447209 4.705275 0.000000 9 C 4.129930 1.368226 3.597244 0.000000 10 C 2.447079 3.597244 1.368226 2.352280 0.000000 11 C 3.687658 3.931820 4.668440 4.283219 4.638215 12 C 2.695126 4.668440 3.931820 4.638215 4.283219 13 C 3.931820 3.687658 2.695126 2.325168 1.496438 14 C 4.668440 2.695126 3.687658 1.496438 2.325168 15 H 5.677948 2.163403 5.980725 3.391843 5.200636 16 H 1.072537 5.980725 2.163403 5.200636 3.391843 17 H 5.980725 1.072537 5.677948 2.137085 4.484323 18 H 2.163403 5.677948 1.072537 4.484323 2.137085 19 H 4.706364 4.554366 5.733516 5.128182 5.688832 20 H 3.165266 5.733516 4.554366 5.688832 5.128182 21 H 4.554366 4.706364 3.165266 3.359792 2.285529 22 H 5.733516 3.165266 4.706364 2.285529 3.359792 11 12 13 14 15 11 C 0.000000 12 C 1.346387 0.000000 13 C 5.820828 5.662974 0.000000 14 C 5.662974 5.820828 1.346387 0.000000 15 H 3.085015 4.291059 5.676803 4.830137 0.000000 16 H 4.291059 3.085015 4.830137 5.676803 6.607215 17 H 4.830137 5.676803 4.291059 3.085015 2.439161 18 H 5.676803 4.830137 3.085015 4.291059 7.043067 19 H 1.068671 2.147850 6.824519 6.565277 3.199191 20 H 2.147850 1.068671 6.565277 6.824519 5.222000 21 H 6.824519 6.565277 1.068671 2.147850 6.733697 22 H 6.565277 6.824519 2.147850 1.068671 5.320547 16 17 18 19 20 16 H 0.000000 17 H 7.043067 0.000000 18 H 2.439161 6.607215 0.000000 19 H 5.222000 5.320547 6.733697 0.000000 20 H 3.199191 6.733697 5.320547 2.578161 0.000000 21 H 5.320547 5.222000 3.199191 7.845394 7.409675 22 H 6.733697 3.199191 5.222000 7.409675 7.845394 21 22 21 H 0.000000 22 H 2.578161 0.000000 Stoichiometry C14H8 Framework group D2H[C2"(C.C),SG(C12H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666500 2 6 0 0.000000 0.000000 -0.666500 3 6 0 0.000000 1.176140 -1.422101 4 6 0 0.000000 -1.176140 -1.422101 5 6 0 0.000000 2.352637 -0.723604 6 6 0 0.000000 -2.352637 -0.723604 7 6 0 0.000000 2.352637 0.723604 8 6 0 0.000000 -2.352637 0.723604 9 6 0 0.000000 1.176140 1.422101 10 6 0 0.000000 -1.176140 1.422101 11 6 0 0.000000 0.673194 -2.831487 12 6 0 0.000000 -0.673194 -2.831487 13 6 0 0.000000 -0.673194 2.831487 14 6 0 0.000000 0.673194 2.831487 15 1 0 0.000000 3.303607 -1.219581 16 1 0 0.000000 -3.303607 -1.219581 17 1 0 0.000000 3.303607 1.219581 18 1 0 0.000000 -3.303607 1.219581 19 1 0 0.000000 1.289080 -3.704838 20 1 0 0.000000 -1.289080 -3.704838 21 1 0 0.000000 -1.289080 3.704838 22 1 0 0.000000 1.289080 3.704838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2493212 0.8728053 0.5138309 Leave Link 202 at Fri Mar 4 17:56:14 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 27 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of B1U symmetry. There are 27 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 142 basis functions, 312 primitive gaussians, 142 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.8414216347 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 22 NActive= 22 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:15 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T NBF= 30 6 8 27 6 30 27 8 NBsUse= 142 1.00D-06 NBFU= 30 6 8 27 6 30 27 8 Leave Link 302 at Fri Mar 4 17:56:15 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:15 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (B2U) (B3U) (AG) (B1U) (B3G) (B2U) (AG) (B2G) (B3G) (B1G) (B3U) (B3U) (AU) (B2G) Virtual (B1G) (B2G) (AU) (B3U) (AG) (B1G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AU) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3G) (B1U) (AG) (B3G) (B1U) (B3U) (B1G) (AG) (B2G) (B1U) (B3G) (B3U) (AG) (B2U) (AU) (B2U) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (B1G) (B1U) (AG) (B2G) (AU) (B1G) (B3U) (AU) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B2U) (B2G) (AG) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (B1U) (AG) (B3G) (B1U) (B2U) (B3G) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Fri Mar 4 17:56:15 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 81418 IEndB= 81418 NGot= 33554432 MDV= 33509961 LenX= 33509961 LenY= 33489356 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -533.998146087210 DIIS: error= 4.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -533.998146087210 IErMin= 1 ErrMin= 4.66D-04 ErrMax= 4.66D-04 EMaxC= 1.00D-01 BMatC= 2.87D-05 BMatP= 2.87D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=9.36D-05 MaxDP=1.23D-03 OVMax= 1.24D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.61D-05 CP: 1.00D+00 E= -533.998175342161 Delta-E= -0.000029254951 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -533.998175342161 IErMin= 2 ErrMin= 1.44D-04 ErrMax= 1.44D-04 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 2.87D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.446D-01 0.955D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.445D-01 0.955D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=3.13D-04 DE=-2.93D-05 OVMax= 5.42D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.05D+00 E= -533.998177420604 Delta-E= -0.000002078443 Rises=F Damp=F DIIS: error= 8.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -533.998177420604 IErMin= 3 ErrMin= 8.79D-05 ErrMax= 8.79D-05 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-01 0.269D+00 0.782D+00 Coeff: -0.506D-01 0.269D+00 0.782D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=9.11D-05 DE=-2.08D-06 OVMax= 3.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 1.09D+00 7.68D-01 E= -533.998178024250 Delta-E= -0.000000603646 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -533.998178024250 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 4.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01-0.359D-01 0.175D+00 0.872D+00 Coeff: -0.116D-01-0.359D-01 0.175D+00 0.872D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=3.28D-05 DE=-6.04D-07 OVMax= 8.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.09D+00 8.52D-01 1.12D+00 E= -533.998178089739 Delta-E= -0.000000065489 Rises=F Damp=F DIIS: error= 9.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -533.998178089739 IErMin= 5 ErrMin= 9.89D-06 ErrMax= 9.89D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 3.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.479D-02-0.283D-01-0.482D-01-0.952D-01 0.117D+01 Coeff: 0.479D-02-0.283D-01-0.482D-01-0.952D-01 0.117D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.93D-05 DE=-6.55D-08 OVMax= 8.40D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.12D-07 CP: 1.00D+00 1.09D+00 8.88D-01 1.20D+00 1.35D+00 E= -533.998178103386 Delta-E= -0.000000013647 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -533.998178103386 IErMin= 6 ErrMin= 3.99D-06 ErrMax= 3.99D-06 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.875D-03 0.629D-02-0.893D-02-0.126D+00-0.432D-01 0.117D+01 Coeff: 0.875D-03 0.629D-02-0.893D-02-0.126D+00-0.432D-01 0.117D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=6.33D-07 MaxDP=9.97D-06 DE=-1.36D-08 OVMax= 3.81D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 1.09D+00 8.98D-01 1.21D+00 1.60D+00 CP: 1.38D+00 E= -533.998178105799 Delta-E= -0.000000002413 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -533.998178105799 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-03 0.582D-02 0.744D-02-0.886D-02-0.191D+00 0.171D+00 Coeff-Com: 0.102D+01 Coeff: -0.680D-03 0.582D-02 0.744D-02-0.886D-02-0.191D+00 0.171D+00 Coeff: 0.102D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=3.45D-06 DE=-2.41D-09 OVMax= 1.35D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.73D-08 CP: 1.00D+00 1.09D+00 9.00D-01 1.21D+00 1.66D+00 CP: 1.57D+00 1.17D+00 E= -533.998178106024 Delta-E= -0.000000000226 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -533.998178106024 IErMin= 8 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 5.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D-04-0.116D-02-0.703D-03 0.934D-02 0.284D-01-0.958D-01 Coeff-Com: -0.124D+00 0.118D+01 Coeff: 0.540D-04-0.116D-02-0.703D-03 0.934D-02 0.284D-01-0.958D-01 Coeff: -0.124D+00 0.118D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.83D-08 MaxDP=5.70D-07 DE=-2.26D-10 OVMax= 1.98D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.59D-09 CP: 1.00D+00 1.09D+00 9.00D-01 1.21D+00 1.67D+00 CP: 1.60D+00 1.25D+00 1.27D+00 E= -533.998178106025 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -533.998178106025 IErMin= 9 ErrMin= 5.98D-08 ErrMax= 5.98D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.472D-03-0.629D-03 0.217D-02 0.138D-01-0.242D-01 Coeff-Com: -0.714D-01 0.166D+00 0.915D+00 Coeff: 0.461D-04-0.472D-03-0.629D-03 0.217D-02 0.138D-01-0.242D-01 Coeff: -0.714D-01 0.166D+00 0.915D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=8.55D-08 DE=-4.55D-13 OVMax= 3.63D-07 SCF Done: E(RHF) = -533.998178106 A.U. after 9 cycles Convg = 0.6948D-08 -V/T = 1.9986 KE= 5.347372689535D+02 PE=-2.808445181086D+03 EE= 9.578683123913D+02 Leave Link 502 at Fri Mar 4 17:56:20 2011, MaxMem= 33554432 cpu: 5.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:20 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:20 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:22 2011, MaxMem= 33554432 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.17236301D-16 7.10542736D-15-8.88178420D-15 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000093370 2 6 0.000000000 0.000000000 0.000093370 3 6 0.000000000 0.000286099 0.000248550 4 6 0.000000000 -0.000286099 0.000248550 5 6 0.000000000 -0.000242036 -0.000698264 6 6 0.000000000 0.000242036 -0.000698264 7 6 0.000000000 -0.000242036 0.000698264 8 6 0.000000000 0.000242036 0.000698264 9 6 0.000000000 0.000286099 -0.000248550 10 6 0.000000000 -0.000286099 -0.000248550 11 6 0.000000000 -0.000086058 -0.000721971 12 6 0.000000000 0.000086058 -0.000721971 13 6 0.000000000 0.000086058 0.000721971 14 6 0.000000000 -0.000086058 0.000721971 15 1 0.000000000 -0.000076684 -0.000019369 16 1 0.000000000 0.000076684 -0.000019369 17 1 0.000000000 -0.000076684 0.000019369 18 1 0.000000000 0.000076684 0.000019369 19 1 0.000000000 0.000136688 0.000021045 20 1 0.000000000 -0.000136688 0.000021045 21 1 0.000000000 -0.000136688 -0.000021045 22 1 0.000000000 0.000136688 -0.000021045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721971 RMS 0.000275040 Leave Link 716 at Fri Mar 4 17:56:22 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000805926 RMS 0.000198867 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19887D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-04 DEPred=-1.61D-04 R= 9.65D-01 SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.4289D-01 8.4986D-02 Trust test= 9.65D-01 RLast= 2.83D-02 DXMaxT set to 3.23D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01286 0.01357 0.01430 0.01530 0.01589 Eigenvalues --- 0.01619 0.01689 0.01708 0.01800 0.01835 Eigenvalues --- 0.01882 0.01915 0.02001 0.02002 0.02030 Eigenvalues --- 0.02031 0.02145 0.02267 0.02295 0.15447 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.22416 0.22713 0.22722 Eigenvalues --- 0.22912 0.24571 0.24815 0.25000 0.26981 Eigenvalues --- 0.30806 0.31266 0.31446 0.32645 0.32679 Eigenvalues --- 0.36718 0.36908 0.36908 0.36908 0.36962 Eigenvalues --- 0.37316 0.37361 0.37361 0.37361 0.37647 Eigenvalues --- 0.37730 0.40781 0.43114 0.46847 0.47400 Eigenvalues --- 0.48075 0.48198 0.49246 0.52995 0.61744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60432350D-05 EMin= 1.28600103D-02 Quartic linear search produced a step of -0.01239. Iteration 1 RMS(Cart)= 0.00115002 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 8.41D-12 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51901 0.00063 -0.00003 0.00135 0.00131 2.52032 R2 2.64172 0.00009 -0.00008 0.00059 0.00052 2.64224 R3 2.64172 0.00009 -0.00008 0.00059 0.00052 2.64224 R4 2.64172 0.00009 -0.00008 0.00059 0.00052 2.64224 R5 2.64172 0.00009 -0.00008 0.00059 0.00052 2.64224 R6 2.58557 -0.00023 -0.00004 -0.00033 -0.00037 2.58520 R7 2.82786 0.00069 -0.00005 0.00234 0.00230 2.83015 R8 2.58557 -0.00023 -0.00004 -0.00033 -0.00037 2.58520 R9 2.82786 0.00069 -0.00005 0.00234 0.00230 2.83015 R10 2.73483 0.00081 -0.00002 0.00212 0.00209 2.73692 R11 2.02680 -0.00006 -0.00001 -0.00010 -0.00011 2.02669 R12 2.73483 0.00081 -0.00002 0.00212 0.00209 2.73692 R13 2.02680 -0.00006 -0.00001 -0.00010 -0.00011 2.02669 R14 2.58557 -0.00023 -0.00004 -0.00033 -0.00037 2.58520 R15 2.02680 -0.00006 -0.00001 -0.00010 -0.00011 2.02669 R16 2.58557 -0.00023 -0.00004 -0.00033 -0.00037 2.58520 R17 2.02680 -0.00006 -0.00001 -0.00010 -0.00011 2.02669 R18 2.82786 0.00069 -0.00005 0.00234 0.00230 2.83015 R19 2.82786 0.00069 -0.00005 0.00234 0.00230 2.83015 R20 2.54430 0.00015 -0.00004 0.00045 0.00041 2.54471 R21 2.01950 0.00006 -0.00001 0.00019 0.00018 2.01968 R22 2.01950 0.00006 -0.00001 0.00019 0.00018 2.01968 R23 2.54430 0.00015 -0.00004 0.00045 0.00041 2.54471 R24 2.01950 0.00006 -0.00001 0.00019 0.00018 2.01968 R25 2.01950 0.00006 -0.00001 0.00019 0.00018 2.01968 A1 2.14184 0.00013 0.00004 0.00040 0.00044 2.14228 A2 2.14184 0.00013 0.00004 0.00040 0.00044 2.14228 A3 1.99951 -0.00027 -0.00007 -0.00080 -0.00088 1.99863 A4 2.14184 0.00013 0.00004 0.00040 0.00044 2.14228 A5 2.14184 0.00013 0.00004 0.00040 0.00044 2.14228 A6 1.99951 -0.00027 -0.00007 -0.00080 -0.00088 1.99863 A7 2.03477 -0.00030 -0.00006 -0.00085 -0.00091 2.03386 A8 1.79907 0.00029 0.00007 0.00081 0.00088 1.79995 A9 2.44935 0.00001 0.00000 0.00004 0.00004 2.44938 A10 2.03477 -0.00030 -0.00006 -0.00085 -0.00091 2.03386 A11 1.79907 0.00029 0.00007 0.00081 0.00088 1.79995 A12 2.44935 0.00001 0.00000 0.00004 0.00004 2.44938 A13 2.10658 0.00017 0.00002 0.00045 0.00047 2.10705 A14 2.12508 -0.00014 -0.00004 -0.00041 -0.00045 2.12463 A15 2.05153 -0.00003 0.00001 -0.00004 -0.00003 2.05151 A16 2.10658 0.00017 0.00002 0.00045 0.00047 2.10705 A17 2.12508 -0.00014 -0.00004 -0.00041 -0.00045 2.12463 A18 2.05153 -0.00003 0.00001 -0.00004 -0.00003 2.05151 A19 2.10658 0.00017 0.00002 0.00045 0.00047 2.10705 A20 2.05153 -0.00003 0.00001 -0.00004 -0.00003 2.05151 A21 2.12508 -0.00014 -0.00004 -0.00041 -0.00045 2.12463 A22 2.10658 0.00017 0.00002 0.00045 0.00047 2.10705 A23 2.05153 -0.00003 0.00001 -0.00004 -0.00003 2.05151 A24 2.12508 -0.00014 -0.00004 -0.00041 -0.00045 2.12463 A25 2.03477 -0.00030 -0.00006 -0.00085 -0.00091 2.03386 A26 1.79907 0.00029 0.00007 0.00081 0.00088 1.79995 A27 2.44935 0.00001 0.00000 0.00004 0.00004 2.44938 A28 2.03477 -0.00030 -0.00006 -0.00085 -0.00091 2.03386 A29 1.79907 0.00029 0.00007 0.00081 0.00088 1.79995 A30 2.44935 0.00001 0.00000 0.00004 0.00004 2.44938 A31 1.91356 -0.00016 -0.00003 -0.00041 -0.00044 1.91313 A32 2.18462 -0.00004 0.00006 -0.00081 -0.00075 2.18387 A33 2.18500 0.00021 -0.00003 0.00122 0.00119 2.18619 A34 1.91356 -0.00016 -0.00003 -0.00041 -0.00044 1.91313 A35 2.18462 -0.00004 0.00006 -0.00081 -0.00075 2.18387 A36 2.18500 0.00021 -0.00003 0.00122 0.00119 2.18619 A37 1.91356 -0.00016 -0.00003 -0.00041 -0.00044 1.91313 A38 2.18462 -0.00004 0.00006 -0.00081 -0.00075 2.18387 A39 2.18500 0.00021 -0.00003 0.00122 0.00119 2.18619 A40 1.91356 -0.00016 -0.00003 -0.00041 -0.00044 1.91313 A41 2.18462 -0.00004 0.00006 -0.00081 -0.00075 2.18387 A42 2.18500 0.00021 -0.00003 0.00122 0.00119 2.18619 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.001150 0.001200 YES Predicted change in Energy=-8.046687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Mar 4 17:56:22 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666847 2 6 0 0.000000 0.000000 -0.666847 3 6 0 0.000000 1.176037 -1.423112 4 6 0 0.000000 -1.176037 -1.423112 5 6 0 0.000000 2.352035 -0.724158 6 6 0 0.000000 -2.352035 -0.724158 7 6 0 0.000000 2.352035 0.724158 8 6 0 0.000000 -2.352035 0.724158 9 6 0 0.000000 1.176037 1.423112 10 6 0 0.000000 -1.176037 1.423112 11 6 0 0.000000 0.673301 -2.833863 12 6 0 0.000000 -0.673301 -2.833863 13 6 0 0.000000 -0.673301 2.833863 14 6 0 0.000000 0.673301 2.833863 15 1 0 0.000000 3.302966 -1.220082 16 1 0 0.000000 -3.302966 -1.220082 17 1 0 0.000000 3.302966 1.220082 18 1 0 0.000000 -3.302966 1.220082 19 1 0 0.000000 1.290281 -3.706561 20 1 0 0.000000 -1.290281 -3.706561 21 1 0 0.000000 -1.290281 3.706561 22 1 0 0.000000 1.290281 3.706561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333695 0.000000 3 C 2.398123 1.398213 0.000000 4 C 2.398123 1.398213 2.352075 0.000000 5 C 2.732575 2.352733 1.368030 3.596641 0.000000 6 C 2.732575 2.352733 3.596641 1.368030 4.704070 7 C 2.352733 2.732575 2.448212 4.130141 1.448317 8 C 2.352733 2.732575 4.130141 2.448212 4.921981 9 C 1.398213 2.398123 2.846224 3.692322 2.448212 10 C 1.398213 2.398123 3.692322 2.846224 4.130141 11 C 3.564872 2.269205 1.497653 2.325999 2.696109 12 C 3.564872 2.269205 2.325999 1.497653 3.688294 13 C 2.269205 3.564872 4.641324 4.286558 4.670351 14 C 2.269205 3.564872 4.286558 4.641324 3.934167 15 H 3.803957 3.348978 2.136597 4.483603 1.072479 16 H 3.803957 3.348978 4.483603 2.136597 5.676705 17 H 3.348978 3.803957 3.392684 5.200764 2.164334 18 H 3.348978 3.803957 5.200764 3.392684 5.979892 19 H 4.559773 3.302225 2.286306 3.361082 3.165762 20 H 4.559773 3.302225 3.361082 2.286306 4.707568 21 H 3.302225 4.559773 5.691773 5.130945 5.735656 22 H 3.302225 4.559773 5.130945 5.691773 4.556160 6 7 8 9 10 6 C 0.000000 7 C 4.921981 0.000000 8 C 1.448317 4.704070 0.000000 9 C 4.130141 1.368030 3.596641 0.000000 10 C 2.448212 3.596641 1.368030 2.352075 0.000000 11 C 3.688294 3.934167 4.670351 4.286558 4.641324 12 C 2.696109 4.670351 3.934167 4.641324 4.286558 13 C 3.934167 3.688294 2.696109 2.325999 1.497653 14 C 4.670351 2.696109 3.688294 1.497653 2.325999 15 H 5.676705 2.164334 5.979892 3.392684 5.200764 16 H 1.072479 5.979892 2.164334 5.200764 3.392684 17 H 5.979892 1.072479 5.676705 2.136597 4.483603 18 H 2.164334 5.676705 1.072479 4.483603 2.136597 19 H 4.707568 4.556160 5.735656 5.130945 5.691773 20 H 3.165762 5.735656 4.556160 5.691773 5.130945 21 H 4.556160 4.707568 3.165762 3.361082 2.286306 22 H 5.735656 3.165762 4.707568 2.286306 3.361082 11 12 13 14 15 11 C 0.000000 12 C 1.346602 0.000000 13 C 5.825501 5.667727 0.000000 14 C 5.667727 5.825501 1.346602 0.000000 15 H 3.085357 4.291269 5.678484 4.832144 0.000000 16 H 4.291269 3.085357 4.832144 5.678484 6.605932 17 H 4.832144 5.678484 4.291269 3.085357 2.440165 18 H 5.678484 4.832144 3.085357 4.291269 7.042212 19 H 1.068769 2.148781 6.828822 6.569461 3.198981 20 H 2.148781 1.068769 6.569461 6.828822 5.223074 21 H 6.828822 6.569461 1.068769 2.148781 6.735706 22 H 6.569461 6.828822 2.148781 1.068769 5.321909 16 17 18 19 20 16 H 0.000000 17 H 7.042212 0.000000 18 H 2.440165 6.605932 0.000000 19 H 5.223074 5.321909 6.735706 0.000000 20 H 3.198981 6.735706 5.321909 2.580563 0.000000 21 H 5.321909 5.223074 3.198981 7.849439 7.413123 22 H 6.735706 3.198981 5.223074 7.413123 7.849439 21 22 21 H 0.000000 22 H 2.580563 0.000000 Stoichiometry C14H8 Framework group D2H[C2"(C.C),SG(C12H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666847 2 6 0 0.000000 0.000000 -0.666847 3 6 0 0.000000 1.176037 -1.423112 4 6 0 0.000000 -1.176037 -1.423112 5 6 0 0.000000 2.352035 -0.724158 6 6 0 0.000000 -2.352035 -0.724158 7 6 0 0.000000 2.352035 0.724158 8 6 0 0.000000 -2.352035 0.724158 9 6 0 0.000000 1.176037 1.423112 10 6 0 0.000000 -1.176037 1.423112 11 6 0 0.000000 0.673301 -2.833863 12 6 0 0.000000 -0.673301 -2.833863 13 6 0 0.000000 -0.673301 2.833863 14 6 0 0.000000 0.673301 2.833863 15 1 0 0.000000 3.302966 -1.220082 16 1 0 0.000000 -3.302966 -1.220082 17 1 0 0.000000 3.302966 1.220082 18 1 0 0.000000 -3.302966 1.220082 19 1 0 0.000000 1.290281 -3.706561 20 1 0 0.000000 -1.290281 -3.706561 21 1 0 0.000000 -1.290281 3.706561 22 1 0 0.000000 1.290281 3.706561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497700 0.8714653 0.5134419 Leave Link 202 at Fri Mar 4 17:56:22 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 27 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of B1U symmetry. There are 27 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 142 basis functions, 312 primitive gaussians, 142 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.5924571734 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 22 NActive= 22 NUniq= 6 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:22 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T NBF= 30 6 8 27 6 30 27 8 NBsUse= 142 1.00D-06 NBFU= 30 6 8 27 6 30 27 8 Leave Link 302 at Fri Mar 4 17:56:22 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:23 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (B2U) (B3U) (AG) (B1U) (B3G) (B2U) (B2G) (AG) (B3G) (B1G) (B3U) (B3U) (AU) (B2G) Virtual (B1G) (B2G) (AU) (B3U) (AG) (B1G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AU) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (B3U) (B1G) (AG) (B2G) (B1U) (B3G) (B3U) (AG) (B2U) (AU) (B2U) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (B1G) (B1U) (AG) (B2G) (AU) (B1G) (B3U) (AU) (AG) (B1U) (B3G) (B2U) (B3G) (B2U) (B1U) (B2G) (AG) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Fri Mar 4 17:56:23 2011, MaxMem= 33554432 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 81418 IEndB= 81418 NGot= 33554432 MDV= 33509961 LenX= 33509961 LenY= 33489356 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. E= -533.998180889534 DIIS: error= 1.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -533.998180889534 IErMin= 1 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 2.51D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.63D-05 MaxDP=2.25D-04 OVMax= 3.95D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.86D-05 CP: 1.00D+00 E= -533.998184027234 Delta-E= -0.000003137700 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -533.998184027234 IErMin= 2 ErrMin= 3.11D-05 ErrMax= 3.11D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.916D-01 0.109D+01 Coeff: -0.916D-01 0.109D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=3.94D-05 DE=-3.14D-06 OVMax= 1.16D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 1.10D+00 E= -533.998184232823 Delta-E= -0.000000205589 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -533.998184232823 IErMin= 3 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-01 0.269D+00 0.797D+00 Coeff: -0.660D-01 0.269D+00 0.797D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=1.98D-05 DE=-2.06D-07 OVMax= 7.29D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-06 CP: 1.00D+00 1.12D+00 8.04D-01 E= -533.998184264735 Delta-E= -0.000000031913 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -533.998184264735 IErMin= 4 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.808D-02-0.307D-01 0.212D+00 0.827D+00 Coeff: -0.808D-02-0.307D-01 0.212D+00 0.827D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=5.25D-06 DE=-3.19D-08 OVMax= 2.26D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.12D+00 9.08D-01 1.03D+00 E= -533.998184268958 Delta-E= -0.000000004223 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -533.998184268958 IErMin= 5 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 2.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-02-0.261D-01-0.521D-01-0.887D-02 0.108D+01 Coeff: 0.580D-02-0.261D-01-0.521D-01-0.887D-02 0.108D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=3.36D-06 DE=-4.22D-09 OVMax= 1.27D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.01D-08 CP: 1.00D+00 1.12D+00 9.32D-01 1.11D+00 1.30D+00 E= -533.998184269605 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 8.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -533.998184269605 IErMin= 6 ErrMin= 8.34D-07 ErrMax= 8.34D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 1.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-03 0.104D-01 0.165D-02-0.948D-01-0.304D+00 0.139D+01 Coeff: -0.970D-03 0.104D-01 0.165D-02-0.948D-01-0.304D+00 0.139D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=2.12D-06 DE=-6.46D-10 OVMax= 8.31D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.12D+00 9.43D-01 1.13D+00 1.50D+00 CP: 1.61D+00 E= -533.998184269752 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -533.998184269752 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-03 0.280D-02 0.623D-02-0.943D-02-0.111D+00 0.747D-01 Coeff-Com: 0.104D+01 Coeff: -0.575D-03 0.280D-02 0.623D-02-0.943D-02-0.111D+00 0.747D-01 Coeff: 0.104D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.36D-08 MaxDP=5.93D-07 DE=-1.47D-10 OVMax= 2.30D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.20D-09 CP: 1.00D+00 1.12D+00 9.45D-01 1.13D+00 1.53D+00 CP: 1.78D+00 1.33D+00 E= -533.998184269754 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -533.998184269754 IErMin= 8 ErrMin= 7.09D-08 ErrMax= 7.09D-08 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-03-0.178D-02-0.250D-03 0.123D-01 0.546D-01-0.204D+00 Coeff-Com: -0.658D-01 0.120D+01 Coeff: 0.203D-03-0.178D-02-0.250D-03 0.123D-01 0.546D-01-0.204D+00 Coeff: -0.658D-01 0.120D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=2.36D-07 DE=-1.82D-12 OVMax= 8.90D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 2.49D-09 CP: 1.00D+00 1.12D+00 9.46D-01 1.12D+00 1.54D+00 CP: 1.83D+00 1.54D+00 1.29D+00 E= -533.998184269758 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -533.998184269758 IErMin= 9 ErrMin= 1.14D-08 ErrMax= 1.14D-08 EMaxC= 1.00D-01 BMatC= 3.87D-15 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-04 0.276D-03-0.138D-03-0.230D-02-0.771D-02 0.403D-01 Coeff-Com: -0.192D-01-0.259D+00 0.125D+01 Coeff: -0.238D-04 0.276D-03-0.138D-03-0.230D-02-0.771D-02 0.403D-01 Coeff: -0.192D-01-0.259D+00 0.125D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.87D-09 MaxDP=2.69D-08 DE=-4.32D-12 OVMax= 9.34D-08 SCF Done: E(RHF) = -533.998184270 A.U. after 9 cycles Convg = 0.1874D-08 -V/T = 1.9987 KE= 5.347170485437D+02 PE=-2.807929964732D+03 EE= 9.576222747449D+02 Leave Link 502 at Fri Mar 4 17:56:28 2011, MaxMem= 33554432 cpu: 4.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Mar 4 17:56:28 2011, MaxMem= 33554432 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Mar 4 17:56:28 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Petite list used in FoFCou. Leave Link 703 at Fri Mar 4 17:56:30 2011, MaxMem= 33554432 cpu: 2.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l716.exe) Dipole =-2.16565336D-16 8.88178420D-15 3.55271368D-15 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000049819 2 6 0.000000000 0.000000000 0.000049819 3 6 0.000000000 -0.000030015 0.000167408 4 6 0.000000000 0.000030015 0.000167408 5 6 0.000000000 -0.000017156 -0.000071128 6 6 0.000000000 0.000017156 -0.000071128 7 6 0.000000000 -0.000017156 0.000071128 8 6 0.000000000 0.000017156 0.000071128 9 6 0.000000000 -0.000030015 -0.000167408 10 6 0.000000000 0.000030015 -0.000167408 11 6 0.000000000 -0.000224456 0.000101520 12 6 0.000000000 0.000224456 0.000101520 13 6 0.000000000 0.000224456 -0.000101520 14 6 0.000000000 -0.000224456 -0.000101520 15 1 0.000000000 0.000014389 0.000043447 16 1 0.000000000 -0.000014389 0.000043447 17 1 0.000000000 0.000014389 -0.000043447 18 1 0.000000000 -0.000014389 -0.000043447 19 1 0.000000000 0.000016437 0.000054738 20 1 0.000000000 -0.000016437 0.000054738 21 1 0.000000000 -0.000016437 -0.000054738 22 1 0.000000000 0.000016437 -0.000054738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224456 RMS 0.000078458 Leave Link 716 at Fri Mar 4 17:56:30 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366294 RMS 0.000069125 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .69125D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.16D-06 DEPred=-8.05D-06 R= 7.66D-01 SS= 1.41D+00 RLast= 7.27D-03 DXNew= 5.4289D-01 2.1801D-02 Trust test= 7.66D-01 RLast= 7.27D-03 DXMaxT set to 3.23D-01 Eigenvalues --- 0.01286 0.01358 0.01430 0.01530 0.01589 Eigenvalues --- 0.01619 0.01690 0.01707 0.01800 0.01835 Eigenvalues --- 0.01882 0.01915 0.02001 0.02002 0.02030 Eigenvalues --- 0.02031 0.02145 0.02267 0.02295 0.14187 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16124 0.22416 0.22713 0.22722 Eigenvalues --- 0.22912 0.24571 0.24815 0.25000 0.26337 Eigenvalues --- 0.31266 0.31446 0.32166 0.32647 0.35580 Eigenvalues --- 0.36717 0.36908 0.36908 0.36908 0.36977 Eigenvalues --- 0.37361 0.37361 0.37361 0.37384 0.37740 Eigenvalues --- 0.39694 0.40784 0.43112 0.46851 0.47401 Eigenvalues --- 0.48074 0.49247 0.49257 0.55834 0.62514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.22784100D-07. DIIS coeffs: 0.81102 0.18898 Iteration 1 RMS(Cart)= 0.00031903 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.49D-12 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52032 -0.00037 -0.00025 -0.00028 -0.00053 2.51979 R2 2.64224 -0.00011 -0.00010 -0.00012 -0.00022 2.64202 R3 2.64224 -0.00011 -0.00010 -0.00012 -0.00022 2.64202 R4 2.64224 -0.00011 -0.00010 -0.00012 -0.00022 2.64202 R5 2.64224 -0.00011 -0.00010 -0.00012 -0.00022 2.64202 R6 2.58520 -0.00009 0.00007 -0.00024 -0.00017 2.58503 R7 2.83015 -0.00015 -0.00043 0.00018 -0.00026 2.82990 R8 2.58520 -0.00009 0.00007 -0.00024 -0.00017 2.58503 R9 2.83015 -0.00015 -0.00043 0.00018 -0.00026 2.82990 R10 2.73692 -0.00014 -0.00040 0.00024 -0.00016 2.73676 R11 2.02669 -0.00001 0.00002 -0.00004 -0.00002 2.02667 R12 2.73692 -0.00014 -0.00040 0.00024 -0.00016 2.73676 R13 2.02669 -0.00001 0.00002 -0.00004 -0.00002 2.02667 R14 2.58520 -0.00009 0.00007 -0.00024 -0.00017 2.58503 R15 2.02669 -0.00001 0.00002 -0.00004 -0.00002 2.02667 R16 2.58520 -0.00009 0.00007 -0.00024 -0.00017 2.58503 R17 2.02669 -0.00001 0.00002 -0.00004 -0.00002 2.02667 R18 2.83015 -0.00015 -0.00043 0.00018 -0.00026 2.82990 R19 2.83015 -0.00015 -0.00043 0.00018 -0.00026 2.82990 R20 2.54471 -0.00021 -0.00008 -0.00027 -0.00035 2.54436 R21 2.01968 -0.00004 -0.00003 -0.00003 -0.00007 2.01961 R22 2.01968 -0.00004 -0.00003 -0.00003 -0.00007 2.01961 R23 2.54471 -0.00021 -0.00008 -0.00027 -0.00035 2.54436 R24 2.01968 -0.00004 -0.00003 -0.00003 -0.00007 2.01961 R25 2.01968 -0.00004 -0.00003 -0.00003 -0.00007 2.01961 A1 2.14228 -0.00004 -0.00008 -0.00004 -0.00013 2.14215 A2 2.14228 -0.00004 -0.00008 -0.00004 -0.00013 2.14215 A3 1.99863 0.00007 0.00017 0.00009 0.00025 1.99888 A4 2.14228 -0.00004 -0.00008 -0.00004 -0.00013 2.14215 A5 2.14228 -0.00004 -0.00008 -0.00004 -0.00013 2.14215 A6 1.99863 0.00007 0.00017 0.00009 0.00025 1.99888 A7 2.03386 0.00013 0.00017 0.00018 0.00035 2.03421 A8 1.79995 -0.00008 -0.00017 -0.00006 -0.00022 1.79972 A9 2.44938 -0.00005 -0.00001 -0.00012 -0.00013 2.44925 A10 2.03386 0.00013 0.00017 0.00018 0.00035 2.03421 A11 1.79995 -0.00008 -0.00017 -0.00006 -0.00022 1.79972 A12 2.44938 -0.00005 -0.00001 -0.00012 -0.00013 2.44925 A13 2.10705 -0.00009 -0.00009 -0.00014 -0.00023 2.10682 A14 2.12463 0.00009 0.00008 0.00025 0.00033 2.12496 A15 2.05151 0.00000 0.00001 -0.00011 -0.00011 2.05140 A16 2.10705 -0.00009 -0.00009 -0.00014 -0.00023 2.10682 A17 2.12463 0.00009 0.00008 0.00025 0.00033 2.12496 A18 2.05151 0.00000 0.00001 -0.00011 -0.00011 2.05140 A19 2.10705 -0.00009 -0.00009 -0.00014 -0.00023 2.10682 A20 2.05151 0.00000 0.00001 -0.00011 -0.00011 2.05140 A21 2.12463 0.00009 0.00008 0.00025 0.00033 2.12496 A22 2.10705 -0.00009 -0.00009 -0.00014 -0.00023 2.10682 A23 2.05151 0.00000 0.00001 -0.00011 -0.00011 2.05140 A24 2.12463 0.00009 0.00008 0.00025 0.00033 2.12496 A25 2.03386 0.00013 0.00017 0.00018 0.00035 2.03421 A26 1.79995 -0.00008 -0.00017 -0.00006 -0.00022 1.79972 A27 2.44938 -0.00005 -0.00001 -0.00012 -0.00013 2.44925 A28 2.03386 0.00013 0.00017 0.00018 0.00035 2.03421 A29 1.79995 -0.00008 -0.00017 -0.00006 -0.00022 1.79972 A30 2.44938 -0.00005 -0.00001 -0.00012 -0.00013 2.44925 A31 1.91313 0.00004 0.00008 0.00001 0.00010 1.91322 A32 2.18387 -0.00007 0.00014 -0.00046 -0.00032 2.18355 A33 2.18619 0.00002 -0.00022 0.00045 0.00022 2.18642 A34 1.91313 0.00004 0.00008 0.00001 0.00010 1.91322 A35 2.18387 -0.00007 0.00014 -0.00046 -0.00032 2.18355 A36 2.18619 0.00002 -0.00022 0.00045 0.00022 2.18642 A37 1.91313 0.00004 0.00008 0.00001 0.00010 1.91322 A38 2.18387 -0.00007 0.00014 -0.00046 -0.00032 2.18355 A39 2.18619 0.00002 -0.00022 0.00045 0.00022 2.18642 A40 1.91313 0.00004 0.00008 0.00001 0.00010 1.91322 A41 2.18387 -0.00007 0.00014 -0.00046 -0.00032 2.18355 A42 2.18619 0.00002 -0.00022 0.00045 0.00022 2.18642 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D55 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D59 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D67 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-6.823841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = -0.0004 ! ! R2 R(1,9) 1.3982 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.3982 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3982 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.3982 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.368 -DE/DX = -0.0001 ! ! R7 R(3,11) 1.4977 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.368 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.4977 -DE/DX = -0.0001 ! ! R10 R(5,7) 1.4483 -DE/DX = -0.0001 ! ! R11 R(5,15) 1.0725 -DE/DX = 0.0 ! ! R12 R(6,8) 1.4483 -DE/DX = -0.0001 ! ! R13 R(6,16) 1.0725 -DE/DX = 0.0 ! ! R14 R(7,9) 1.368 -DE/DX = -0.0001 ! ! R15 R(7,17) 1.0725 -DE/DX = 0.0 ! ! R16 R(8,10) 1.368 -DE/DX = -0.0001 ! ! R17 R(8,18) 1.0725 -DE/DX = 0.0 ! ! R18 R(9,14) 1.4977 -DE/DX = -0.0001 ! ! R19 R(10,13) 1.4977 -DE/DX = -0.0001 ! ! R20 R(11,12) 1.3466 -DE/DX = -0.0002 ! ! R21 R(11,19) 1.0688 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0688 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3466 -DE/DX = -0.0002 ! ! R24 R(13,21) 1.0688 -DE/DX = 0.0 ! ! R25 R(14,22) 1.0688 -DE/DX = 0.0 ! ! A1 A(2,1,9) 122.7435 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.7435 -DE/DX = 0.0 ! ! A3 A(9,1,10) 114.513 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 122.7435 -DE/DX = 0.0 ! ! A5 A(1,2,4) 122.7435 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.513 -DE/DX = 0.0001 ! ! A7 A(2,3,5) 116.5314 -DE/DX = 0.0001 ! ! A8 A(2,3,11) 103.1295 -DE/DX = -0.0001 ! ! A9 A(5,3,11) 140.3392 -DE/DX = -0.0001 ! ! A10 A(2,4,6) 116.5314 -DE/DX = 0.0001 ! ! A11 A(2,4,12) 103.1295 -DE/DX = -0.0001 ! ! A12 A(6,4,12) 140.3392 -DE/DX = -0.0001 ! ! A13 A(3,5,7) 120.7251 -DE/DX = -0.0001 ! ! A14 A(3,5,15) 121.7322 -DE/DX = 0.0001 ! ! A15 A(7,5,15) 117.5427 -DE/DX = 0.0 ! ! A16 A(4,6,8) 120.7251 -DE/DX = -0.0001 ! ! A17 A(4,6,16) 121.7322 -DE/DX = 0.0001 ! ! A18 A(8,6,16) 117.5427 -DE/DX = 0.0 ! ! A19 A(5,7,9) 120.7251 -DE/DX = -0.0001 ! ! A20 A(5,7,17) 117.5427 -DE/DX = 0.0 ! ! A21 A(9,7,17) 121.7322 -DE/DX = 0.0001 ! ! A22 A(6,8,10) 120.7251 -DE/DX = -0.0001 ! ! A23 A(6,8,18) 117.5427 -DE/DX = 0.0 ! ! A24 A(10,8,18) 121.7322 -DE/DX = 0.0001 ! ! A25 A(1,9,7) 116.5314 -DE/DX = 0.0001 ! ! A26 A(1,9,14) 103.1295 -DE/DX = -0.0001 ! ! A27 A(7,9,14) 140.3392 -DE/DX = -0.0001 ! ! A28 A(1,10,8) 116.5314 -DE/DX = 0.0001 ! ! A29 A(1,10,13) 103.1295 -DE/DX = -0.0001 ! ! A30 A(8,10,13) 140.3392 -DE/DX = -0.0001 ! ! A31 A(3,11,12) 109.6141 -DE/DX = 0.0 ! ! A32 A(3,11,19) 125.1264 -DE/DX = -0.0001 ! ! A33 A(12,11,19) 125.2596 -DE/DX = 0.0 ! ! A34 A(4,12,11) 109.6141 -DE/DX = 0.0 ! ! A35 A(4,12,20) 125.1264 -DE/DX = -0.0001 ! ! A36 A(11,12,20) 125.2596 -DE/DX = 0.0 ! ! A37 A(10,13,14) 109.6141 -DE/DX = 0.0 ! ! A38 A(10,13,21) 125.1264 -DE/DX = -0.0001 ! ! A39 A(14,13,21) 125.2596 -DE/DX = 0.0 ! ! A40 A(9,14,13) 109.6141 -DE/DX = 0.0 ! ! A41 A(9,14,22) 125.1264 -DE/DX = -0.0001 ! ! A42 A(13,14,22) 125.2596 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,9,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,9,14) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,9,7) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,9,14) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,10,8) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,10,13) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,10,8) 180.0 -DE/DX = 0.0 ! ! D12 D(9,1,10,13) 0.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 180.0 -DE/DX = 0.0 ! ! D15 D(4,2,3,5) 180.0 -DE/DX = 0.0 ! ! D16 D(4,2,3,11) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D18 D(1,2,4,12) 180.0 -DE/DX = 0.0 ! ! D19 D(3,2,4,6) 180.0 -DE/DX = 0.0 ! ! D20 D(3,2,4,12) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,5,7) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,5,15) 180.0 -DE/DX = 0.0 ! ! D23 D(11,3,5,7) 180.0 -DE/DX = 0.0 ! ! D24 D(11,3,5,15) 0.0 -DE/DX = 0.0 ! ! D25 D(2,3,11,12) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,11,19) 180.0 -DE/DX = 0.0 ! ! D27 D(5,3,11,12) 180.0 -DE/DX = 0.0 ! ! D28 D(5,3,11,19) 0.0 -DE/DX = 0.0 ! ! D29 D(2,4,6,8) 0.0 -DE/DX = 0.0 ! ! D30 D(2,4,6,16) 180.0 -DE/DX = 0.0 ! ! D31 D(12,4,6,8) 180.0 -DE/DX = 0.0 ! ! D32 D(12,4,6,16) 0.0 -DE/DX = 0.0 ! ! D33 D(2,4,12,11) 0.0 -DE/DX = 0.0 ! ! D34 D(2,4,12,20) 180.0 -DE/DX = 0.0 ! ! D35 D(6,4,12,11) 180.0 -DE/DX = 0.0 ! ! D36 D(6,4,12,20) 0.0 -DE/DX = 0.0 ! ! D37 D(3,5,7,9) 0.0 -DE/DX = 0.0 ! ! D38 D(3,5,7,17) 180.0 -DE/DX = 0.0 ! ! D39 D(15,5,7,9) 180.0 -DE/DX = 0.0 ! ! D40 D(15,5,7,17) 0.0 -DE/DX = 0.0 ! ! D41 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D42 D(4,6,8,18) 180.0 -DE/DX = 0.0 ! ! D43 D(16,6,8,10) 180.0 -DE/DX = 0.0 ! ! D44 D(16,6,8,18) 0.0 -DE/DX = 0.0 ! ! D45 D(5,7,9,1) 0.0 -DE/DX = 0.0 ! ! D46 D(5,7,9,14) 180.0 -DE/DX = 0.0 ! ! D47 D(17,7,9,1) 180.0 -DE/DX = 0.0 ! ! D48 D(17,7,9,14) 0.0 -DE/DX = 0.0 ! ! D49 D(6,8,10,1) 0.0 -DE/DX = 0.0 ! ! D50 D(6,8,10,13) 180.0 -DE/DX = 0.0 ! ! D51 D(18,8,10,1) 180.0 -DE/DX = 0.0 ! ! D52 D(18,8,10,13) 0.0 -DE/DX = 0.0 ! ! D53 D(1,9,14,13) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,14,22) 180.0 -DE/DX = 0.0 ! ! D55 D(7,9,14,13) 180.0 -DE/DX = 0.0 ! ! D56 D(7,9,14,22) 0.0 -DE/DX = 0.0 ! ! D57 D(1,10,13,14) 0.0 -DE/DX = 0.0 ! ! D58 D(1,10,13,21) 180.0 -DE/DX = 0.0 ! ! D59 D(8,10,13,14) 180.0 -DE/DX = 0.0 ! ! D60 D(8,10,13,21) 0.0 -DE/DX = 0.0 ! ! D61 D(3,11,12,4) 0.0 -DE/DX = 0.0 ! ! D62 D(3,11,12,20) 180.0 -DE/DX = 0.0 ! ! D63 D(19,11,12,4) 180.0 -DE/DX = 0.0 ! ! D64 D(19,11,12,20) 0.0 -DE/DX = 0.0 ! ! D65 D(10,13,14,9) 0.0 -DE/DX = 0.0 ! ! D66 D(10,13,14,22) 180.0 -DE/DX = 0.0 ! ! D67 D(21,13,14,9) 180.0 -DE/DX = 0.0 ! ! D68 D(21,13,14,22) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 5 0.013 Angstoms. Leave Link 103 at Fri Mar 4 17:56:30 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666847 2 6 0 0.000000 0.000000 -0.666847 3 6 0 0.000000 1.176037 -1.423112 4 6 0 0.000000 -1.176037 -1.423112 5 6 0 0.000000 2.352035 -0.724158 6 6 0 0.000000 -2.352035 -0.724158 7 6 0 0.000000 2.352035 0.724158 8 6 0 0.000000 -2.352035 0.724158 9 6 0 0.000000 1.176037 1.423112 10 6 0 0.000000 -1.176037 1.423112 11 6 0 0.000000 0.673301 -2.833863 12 6 0 0.000000 -0.673301 -2.833863 13 6 0 0.000000 -0.673301 2.833863 14 6 0 0.000000 0.673301 2.833863 15 1 0 0.000000 3.302966 -1.220082 16 1 0 0.000000 -3.302966 -1.220082 17 1 0 0.000000 3.302966 1.220082 18 1 0 0.000000 -3.302966 1.220082 19 1 0 0.000000 1.290281 -3.706561 20 1 0 0.000000 -1.290281 -3.706561 21 1 0 0.000000 -1.290281 3.706561 22 1 0 0.000000 1.290281 3.706561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333695 0.000000 3 C 2.398123 1.398213 0.000000 4 C 2.398123 1.398213 2.352075 0.000000 5 C 2.732575 2.352733 1.368030 3.596641 0.000000 6 C 2.732575 2.352733 3.596641 1.368030 4.704070 7 C 2.352733 2.732575 2.448212 4.130141 1.448317 8 C 2.352733 2.732575 4.130141 2.448212 4.921981 9 C 1.398213 2.398123 2.846224 3.692322 2.448212 10 C 1.398213 2.398123 3.692322 2.846224 4.130141 11 C 3.564872 2.269205 1.497653 2.325999 2.696109 12 C 3.564872 2.269205 2.325999 1.497653 3.688294 13 C 2.269205 3.564872 4.641324 4.286558 4.670351 14 C 2.269205 3.564872 4.286558 4.641324 3.934167 15 H 3.803957 3.348978 2.136597 4.483603 1.072479 16 H 3.803957 3.348978 4.483603 2.136597 5.676705 17 H 3.348978 3.803957 3.392684 5.200764 2.164334 18 H 3.348978 3.803957 5.200764 3.392684 5.979892 19 H 4.559773 3.302225 2.286306 3.361082 3.165762 20 H 4.559773 3.302225 3.361082 2.286306 4.707568 21 H 3.302225 4.559773 5.691773 5.130945 5.735656 22 H 3.302225 4.559773 5.130945 5.691773 4.556160 6 7 8 9 10 6 C 0.000000 7 C 4.921981 0.000000 8 C 1.448317 4.704070 0.000000 9 C 4.130141 1.368030 3.596641 0.000000 10 C 2.448212 3.596641 1.368030 2.352075 0.000000 11 C 3.688294 3.934167 4.670351 4.286558 4.641324 12 C 2.696109 4.670351 3.934167 4.641324 4.286558 13 C 3.934167 3.688294 2.696109 2.325999 1.497653 14 C 4.670351 2.696109 3.688294 1.497653 2.325999 15 H 5.676705 2.164334 5.979892 3.392684 5.200764 16 H 1.072479 5.979892 2.164334 5.200764 3.392684 17 H 5.979892 1.072479 5.676705 2.136597 4.483603 18 H 2.164334 5.676705 1.072479 4.483603 2.136597 19 H 4.707568 4.556160 5.735656 5.130945 5.691773 20 H 3.165762 5.735656 4.556160 5.691773 5.130945 21 H 4.556160 4.707568 3.165762 3.361082 2.286306 22 H 5.735656 3.165762 4.707568 2.286306 3.361082 11 12 13 14 15 11 C 0.000000 12 C 1.346602 0.000000 13 C 5.825501 5.667727 0.000000 14 C 5.667727 5.825501 1.346602 0.000000 15 H 3.085357 4.291269 5.678484 4.832144 0.000000 16 H 4.291269 3.085357 4.832144 5.678484 6.605932 17 H 4.832144 5.678484 4.291269 3.085357 2.440165 18 H 5.678484 4.832144 3.085357 4.291269 7.042212 19 H 1.068769 2.148781 6.828822 6.569461 3.198981 20 H 2.148781 1.068769 6.569461 6.828822 5.223074 21 H 6.828822 6.569461 1.068769 2.148781 6.735706 22 H 6.569461 6.828822 2.148781 1.068769 5.321909 16 17 18 19 20 16 H 0.000000 17 H 7.042212 0.000000 18 H 2.440165 6.605932 0.000000 19 H 5.223074 5.321909 6.735706 0.000000 20 H 3.198981 6.735706 5.321909 2.580563 0.000000 21 H 5.321909 5.223074 3.198981 7.849439 7.413123 22 H 6.735706 3.198981 5.223074 7.413123 7.849439 21 22 21 H 0.000000 22 H 2.580563 0.000000 Stoichiometry C14H8 Framework group D2H[C2"(C.C),SG(C12H8)] Deg. of freedom 11 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666847 2 6 0 0.000000 0.000000 -0.666847 3 6 0 0.000000 1.176037 -1.423112 4 6 0 0.000000 -1.176037 -1.423112 5 6 0 0.000000 2.352035 -0.724158 6 6 0 0.000000 -2.352035 -0.724158 7 6 0 0.000000 2.352035 0.724158 8 6 0 0.000000 -2.352035 0.724158 9 6 0 0.000000 1.176037 1.423112 10 6 0 0.000000 -1.176037 1.423112 11 6 0 0.000000 0.673301 -2.833863 12 6 0 0.000000 -0.673301 -2.833863 13 6 0 0.000000 -0.673301 2.833863 14 6 0 0.000000 0.673301 2.833863 15 1 0 0.000000 3.302966 -1.220082 16 1 0 0.000000 -3.302966 -1.220082 17 1 0 0.000000 3.302966 1.220082 18 1 0 0.000000 -3.302966 1.220082 19 1 0 0.000000 1.290281 -3.706561 20 1 0 0.000000 -1.290281 -3.706561 21 1 0 0.000000 -1.290281 3.706561 22 1 0 0.000000 1.290281 3.706561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497700 0.8714653 0.5134419 Leave Link 202 at Fri Mar 4 17:56:30 2011, MaxMem= 33554432 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (AG) (B1U) (B2U) (AG) (AG) (B3G) (B1U) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (B2U) (B3U) (AG) (B1U) (B3G) (B2U) (AG) (B2G) (B3G) (B1G) (B3U) (B3U) (AU) (B2G) Virtual (B1G) (B2G) (AU) (B3U) (AG) (B1G) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AU) (B1U) (AG) (B2U) (B3G) (B2G) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) (B3U) (B1G) (AG) (B2G) (B1U) (B3G) (B3U) (AG) (B2U) (AU) (B2U) (B1U) (B2U) (B3U) (B3G) (AG) (B2G) (B1G) (B1U) (AG) (B2G) (AU) (B1G) (B3U) (AU) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B2U) (B2G) (AG) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B3G) (B2U) (AG) (B1U) (B3G) (AG) (B2U) (B2U) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (B1U) (AG) (B2U) (B3G) (AG) (B1U) (B2U) (B3G) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.22831 -11.22831 -11.22782 -11.22782 -11.22407 Alpha occ. eigenvalues -- -11.22405 -11.22282 -11.22281 -11.22195 -11.22193 Alpha occ. eigenvalues -- -11.22192 -11.22190 -11.18743 -11.18610 -1.21996 Alpha occ. eigenvalues -- -1.15728 -1.11474 -1.06262 -1.00036 -0.99851 Alpha occ. eigenvalues -- -0.96130 -0.88043 -0.84944 -0.78875 -0.78346 Alpha occ. eigenvalues -- -0.78237 -0.70966 -0.68744 -0.63291 -0.63146 Alpha occ. eigenvalues -- -0.62130 -0.59317 -0.58584 -0.56797 -0.56409 Alpha occ. eigenvalues -- -0.55192 -0.53431 -0.49359 -0.48137 -0.48128 Alpha occ. eigenvalues -- -0.45498 -0.45143 -0.36922 -0.31770 -0.31253 Alpha occ. eigenvalues -- -0.27556 Alpha virt. eigenvalues -- 0.03574 0.14560 0.16423 0.23291 0.25534 Alpha virt. eigenvalues -- 0.27043 0.27516 0.28037 0.28604 0.29744 Alpha virt. eigenvalues -- 0.31815 0.32460 0.33838 0.34547 0.36757 Alpha virt. eigenvalues -- 0.41435 0.42106 0.44703 0.46652 0.48476 Alpha virt. eigenvalues -- 0.50138 0.50986 0.54589 0.58153 0.61026 Alpha virt. eigenvalues -- 0.61375 0.68469 0.68475 0.77061 0.78562 Alpha virt. eigenvalues -- 0.79029 0.79381 0.82391 0.86232 0.86391 Alpha virt. eigenvalues -- 0.86507 0.88554 0.89876 0.90367 0.90750 Alpha virt. eigenvalues -- 0.90834 0.92131 0.93862 0.94562 0.96292 Alpha virt. eigenvalues -- 0.96660 0.97649 0.98306 0.98454 0.99627 Alpha virt. eigenvalues -- 1.03238 1.03605 1.03908 1.04690 1.06502 Alpha virt. eigenvalues -- 1.10221 1.15656 1.17532 1.17872 1.18331 Alpha virt. eigenvalues -- 1.18885 1.19731 1.21781 1.21808 1.22047 Alpha virt. eigenvalues -- 1.23259 1.26016 1.28832 1.30208 1.30433 Alpha virt. eigenvalues -- 1.34824 1.38714 1.41313 1.42263 1.43729 Alpha virt. eigenvalues -- 1.49730 1.50016 1.56818 1.58070 1.59781 Alpha virt. eigenvalues -- 1.62319 1.68472 1.68616 1.70705 1.70764 Alpha virt. eigenvalues -- 1.72276 1.87573 1.87833 1.91177 1.94229 Alpha virt. eigenvalues -- 1.96381 1.97878 2.03656 2.15179 2.38318 Alpha virt. eigenvalues -- 2.44924 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B2U)--O (B1U)--O (B3G)--O (B1U)--O Eigenvalues -- -11.22831 -11.22831 -11.22782 -11.22782 -11.22407 1 1 C 1S 0.00023 0.00000 -0.00134 0.00000 -0.00054 2 2S -0.00042 0.00000 -0.00013 0.00000 -0.00006 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00072 0.00000 0.00007 0.00000 5 2PZ 0.00025 0.00000 0.00012 0.00000 0.00053 6 3S -0.00489 0.00000 0.00797 0.00000 0.01205 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00185 0.00000 0.01105 0.00000 9 3PZ -0.00273 0.00000 -0.00044 0.00000 -0.01757 10 2 C 1S 0.00023 0.00000 0.00134 0.00000 0.00054 11 2S -0.00042 0.00000 0.00013 0.00000 0.00006 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00072 0.00000 -0.00007 0.00000 14 2PZ -0.00025 0.00000 0.00012 0.00000 0.00053 15 3S -0.00489 0.00000 -0.00797 0.00000 -0.01205 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00185 0.00000 -0.01105 0.00000 18 3PZ 0.00273 0.00000 -0.00044 0.00000 -0.01757 19 3 C 1S 0.03917 0.04003 0.04420 0.04417 0.03187 20 2S 0.00031 0.00085 0.00060 0.00062 0.00070 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00087 -0.00084 -0.00057 -0.00078 0.00018 23 2PZ -0.00056 -0.00062 -0.00038 -0.00047 0.00040 24 3S 0.00821 0.00444 0.01434 0.01994 0.00331 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00120 0.00447 0.00453 0.00690 0.00431 27 3PZ 0.00351 0.00293 0.00795 0.01271 0.00084 28 4 C 1S 0.03917 -0.04003 0.04420 -0.04417 0.03187 29 2S 0.00031 -0.00085 0.00060 -0.00062 0.00070 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00087 -0.00084 0.00057 -0.00078 -0.00018 32 2PZ -0.00056 0.00062 -0.00038 0.00047 0.00040 33 3S 0.00821 -0.00444 0.01434 -0.01994 0.00331 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00120 0.00447 -0.00453 0.00690 -0.00431 36 3PZ 0.00351 -0.00293 0.00795 -0.01271 0.00084 37 5 C 1S 0.49510 0.49505 0.49497 0.49501 -0.00324 38 2S 0.02755 0.02760 0.03076 0.03093 0.00007 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00023 -0.00022 -0.00045 -0.00036 0.00012 41 2PZ -0.00028 -0.00034 0.00069 0.00075 0.00023 42 3S -0.01603 -0.01731 -0.03876 -0.04341 -0.00471 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00247 0.00255 0.01031 0.01290 0.00296 45 3PZ 0.00109 0.00188 -0.00720 -0.00692 0.00043 46 6 C 1S 0.49510 -0.49505 0.49497 -0.49501 -0.00324 47 2S 0.02755 -0.02760 0.03076 -0.03093 0.00007 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00023 -0.00022 0.00045 -0.00036 -0.00012 50 2PZ -0.00028 0.00034 0.00069 -0.00075 0.00023 51 3S -0.01603 0.01731 -0.03876 0.04341 -0.00471 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00247 0.00255 -0.01031 0.01290 -0.00296 54 3PZ 0.00109 -0.00188 -0.00720 0.00692 0.00043 55 7 C 1S 0.49510 0.49505 -0.49497 -0.49501 0.00324 56 2S 0.02755 0.02760 -0.03076 -0.03093 -0.00007 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00023 -0.00022 0.00045 0.00036 -0.00012 59 2PZ 0.00028 0.00034 0.00069 0.00075 0.00023 60 3S -0.01603 -0.01731 0.03876 0.04341 0.00471 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00247 0.00255 -0.01031 -0.01290 -0.00296 63 3PZ -0.00109 -0.00188 -0.00720 -0.00692 0.00043 64 8 C 1S 0.49510 -0.49505 -0.49497 0.49501 0.00324 65 2S 0.02755 -0.02760 -0.03076 0.03093 -0.00007 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00023 -0.00022 -0.00045 0.00036 0.00012 68 2PZ 0.00028 -0.00034 0.00069 -0.00075 0.00023 69 3S -0.01603 0.01731 0.03876 -0.04341 0.00471 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.00247 0.00255 0.01031 -0.01290 0.00296 72 3PZ -0.00109 0.00188 -0.00720 0.00692 0.00043 73 9 C 1S 0.03917 0.04003 -0.04420 -0.04417 -0.03187 74 2S 0.00031 0.00085 -0.00060 -0.00062 -0.00070 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.00087 -0.00084 0.00057 0.00078 -0.00018 77 2PZ 0.00056 0.00062 -0.00038 -0.00047 0.00040 78 3S 0.00821 0.00444 -0.01434 -0.01994 -0.00331 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00120 0.00447 -0.00453 -0.00690 -0.00431 81 3PZ -0.00351 -0.00293 0.00795 0.01271 0.00084 82 10 C 1S 0.03917 -0.04003 -0.04420 0.04417 -0.03187 83 2S 0.00031 -0.00085 -0.00060 0.00062 -0.00070 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00087 -0.00084 -0.00057 0.00078 0.00018 86 2PZ 0.00056 -0.00062 -0.00038 0.00047 0.00040 87 3S 0.00821 -0.00444 -0.01434 0.01994 -0.00331 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00120 0.00447 0.00453 -0.00690 0.00431 90 3PZ -0.00351 0.00293 0.00795 -0.01271 0.00084 91 11 C 1S -0.00155 -0.00048 0.00044 0.00109 0.49558 92 2S -0.00035 -0.00005 -0.00005 0.00017 0.02744 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00021 -0.00011 -0.00001 -0.00002 0.00055 95 2PZ -0.00011 -0.00008 -0.00001 0.00009 0.00040 96 3S 0.00121 0.00092 0.00189 0.00412 -0.01277 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00038 0.00048 -0.00025 0.00026 -0.00069 99 3PZ 0.00040 0.00053 0.00106 0.00151 -0.00157 100 12 C 1S -0.00155 0.00048 0.00044 -0.00109 0.49558 101 2S -0.00035 0.00005 -0.00005 -0.00017 0.02744 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00021 -0.00011 0.00001 -0.00002 -0.00055 104 2PZ -0.00011 0.00008 -0.00001 -0.00009 0.00040 105 3S 0.00121 -0.00092 0.00189 -0.00412 -0.01277 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00038 0.00048 0.00025 0.00026 0.00069 108 3PZ 0.00040 -0.00053 0.00106 -0.00151 -0.00157 109 13 C 1S -0.00155 0.00048 -0.00044 0.00109 -0.49558 110 2S -0.00035 0.00005 0.00005 0.00017 -0.02744 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00021 -0.00011 -0.00001 0.00002 0.00055 113 2PZ 0.00011 -0.00008 -0.00001 -0.00009 0.00040 114 3S 0.00121 -0.00092 -0.00189 0.00412 0.01277 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00038 0.00048 -0.00025 -0.00026 -0.00069 117 3PZ -0.00040 0.00053 0.00106 -0.00151 -0.00157 118 14 C 1S -0.00155 -0.00048 -0.00044 -0.00109 -0.49558 119 2S -0.00035 -0.00005 0.00005 -0.00017 -0.02744 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.00021 -0.00011 0.00001 0.00002 -0.00055 122 2PZ 0.00011 0.00008 -0.00001 0.00009 0.00040 123 3S 0.00121 0.00092 -0.00189 -0.00412 0.01277 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00038 0.00048 0.00025 -0.00026 0.00069 126 3PZ -0.00040 -0.00053 0.00106 0.00151 -0.00157 127 15 H 1S -0.00098 -0.00085 -0.00103 -0.00107 -0.00008 128 2S 0.00295 0.00305 0.00077 0.00044 -0.00058 129 16 H 1S -0.00098 0.00085 -0.00103 0.00107 -0.00008 130 2S 0.00295 -0.00305 0.00077 -0.00044 -0.00058 131 17 H 1S -0.00098 -0.00085 0.00103 0.00107 0.00008 132 2S 0.00295 0.00305 -0.00077 -0.00044 0.00058 133 18 H 1S -0.00098 0.00085 0.00103 -0.00107 0.00008 134 2S 0.00295 -0.00305 -0.00077 0.00044 0.00058 135 19 H 1S -0.00006 -0.00003 0.00010 -0.00005 -0.00108 136 2S -0.00005 -0.00012 0.00025 -0.00004 0.00291 137 20 H 1S -0.00006 0.00003 0.00010 0.00005 -0.00108 138 2S -0.00005 0.00012 0.00025 0.00004 0.00291 139 21 H 1S -0.00006 0.00003 -0.00010 -0.00005 0.00108 140 2S -0.00005 0.00012 -0.00025 -0.00004 -0.00291 141 22 H 1S -0.00006 -0.00003 -0.00010 0.00005 0.00108 142 2S -0.00005 -0.00012 -0.00025 0.00004 -0.00291 6 7 8 9 10 (AG)--O (B3G)--O (B2U)--O (B1U)--O (B3G)--O Eigenvalues -- -11.22405 -11.22282 -11.22281 -11.22195 -11.22193 1 1 C 1S 0.00058 0.00000 0.00000 -0.01053 0.00000 2 2S -0.00075 0.00000 0.00000 0.00288 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00002 -0.00036 0.00000 0.00106 5 2PZ -0.00046 0.00000 0.00000 0.00095 0.00000 6 3S 0.00430 0.00000 0.00000 -0.03338 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00761 0.00123 0.00000 -0.01198 9 3PZ 0.00277 0.00000 0.00000 0.00294 0.00000 10 2 C 1S 0.00058 0.00000 0.00000 0.01053 0.00000 11 2S -0.00075 0.00000 0.00000 -0.00288 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00002 -0.00036 0.00000 -0.00106 14 2PZ 0.00046 0.00000 0.00000 0.00095 0.00000 15 3S 0.00430 0.00000 0.00000 0.03338 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.00761 0.00123 0.00000 0.01198 18 3PZ -0.00277 0.00000 0.00000 0.00294 0.00000 19 3 C 1S 0.03333 0.08183 0.07857 0.49383 0.48803 20 2S 0.00089 0.00343 0.00351 0.03005 0.02950 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00019 0.00005 0.00013 0.00000 -0.00026 23 2PZ 0.00043 0.00044 0.00027 0.00046 0.00018 24 3S 0.00208 0.01285 0.00599 -0.03492 -0.03377 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00012 -0.00502 -0.00332 -0.00078 0.00273 27 3PZ -0.00277 -0.00375 -0.00628 -0.00864 -0.00164 28 4 C 1S 0.03333 -0.08183 -0.07857 0.49383 -0.48803 29 2S 0.00089 -0.00343 -0.00351 0.03005 -0.02950 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00019 0.00005 0.00013 0.00000 -0.00026 32 2PZ 0.00043 -0.00044 -0.00027 0.00046 -0.00018 33 3S 0.00208 -0.01285 -0.00599 -0.03492 0.03377 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00012 -0.00502 -0.00332 0.00078 0.00273 36 3PZ -0.00277 0.00375 0.00628 -0.00864 0.00164 37 5 C 1S -0.00114 -0.00837 -0.00587 -0.04458 -0.04378 38 2S -0.00034 -0.00041 -0.00054 -0.00478 -0.00426 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00014 0.00010 0.00016 0.00069 0.00081 41 2PZ 0.00012 0.00017 -0.00001 0.00044 0.00047 42 3S 0.00033 0.00128 0.00179 0.01927 0.01102 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00058 0.00072 -0.00134 -0.00989 -0.00536 45 3PZ 0.00033 0.00038 0.00068 0.00067 -0.00131 46 6 C 1S -0.00114 0.00837 0.00587 -0.04458 0.04378 47 2S -0.00034 0.00041 0.00054 -0.00478 0.00426 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00014 0.00010 0.00016 -0.00069 0.00081 50 2PZ 0.00012 -0.00017 0.00001 0.00044 -0.00047 51 3S 0.00033 -0.00128 -0.00179 0.01927 -0.01102 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00058 0.00072 -0.00134 0.00989 -0.00536 54 3PZ 0.00033 -0.00038 -0.00068 0.00067 0.00131 55 7 C 1S -0.00114 0.00837 -0.00587 0.04458 0.04378 56 2S -0.00034 0.00041 -0.00054 0.00478 0.00426 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00014 -0.00010 0.00016 -0.00069 -0.00081 59 2PZ -0.00012 0.00017 0.00001 0.00044 0.00047 60 3S 0.00033 -0.00128 0.00179 -0.01927 -0.01102 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00058 -0.00072 -0.00134 0.00989 0.00536 63 3PZ -0.00033 0.00038 -0.00068 0.00067 -0.00131 64 8 C 1S -0.00114 -0.00837 0.00587 0.04458 -0.04378 65 2S -0.00034 -0.00041 0.00054 0.00478 -0.00426 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.00014 -0.00010 0.00016 0.00069 -0.00081 68 2PZ -0.00012 -0.00017 -0.00001 0.00044 -0.00047 69 3S 0.00033 0.00128 -0.00179 -0.01927 0.01102 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00058 -0.00072 -0.00134 -0.00989 0.00536 72 3PZ -0.00033 -0.00038 0.00068 0.00067 0.00131 73 9 C 1S 0.03333 -0.08183 0.07857 -0.49383 -0.48803 74 2S 0.00089 -0.00343 0.00351 -0.03005 -0.02950 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00019 -0.00005 0.00013 0.00000 0.00026 77 2PZ -0.00043 0.00044 -0.00027 0.00046 0.00018 78 3S 0.00208 -0.01285 0.00599 0.03492 0.03377 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00012 0.00502 -0.00332 0.00078 -0.00273 81 3PZ 0.00277 -0.00375 0.00628 -0.00864 -0.00164 82 10 C 1S 0.03333 0.08183 -0.07857 -0.49383 0.48803 83 2S 0.00089 0.00343 -0.00351 -0.03005 0.02950 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.00019 -0.00005 0.00013 0.00000 0.00026 86 2PZ -0.00043 -0.00044 0.00027 0.00046 -0.00018 87 3S 0.00208 0.01285 -0.00599 0.03492 -0.03377 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00012 0.00502 -0.00332 -0.00078 -0.00273 90 3PZ 0.00277 0.00375 -0.00628 -0.00864 0.00164 91 11 C 1S 0.49548 0.49015 0.49070 -0.03217 -0.08251 92 2S 0.02724 0.03077 0.03062 -0.00285 -0.00625 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00049 -0.00107 -0.00105 -0.00011 -0.00004 95 2PZ 0.00024 0.00045 0.00043 -0.00051 -0.00051 96 3S -0.01425 -0.03967 -0.03800 0.00333 0.01403 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00109 0.01098 0.00950 0.00032 -0.00148 99 3PZ -0.00180 -0.00884 -0.00813 0.00170 0.00569 100 12 C 1S 0.49548 -0.49015 -0.49070 -0.03217 0.08251 101 2S 0.02724 -0.03077 -0.03062 -0.00285 0.00625 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.00049 -0.00107 -0.00105 0.00011 -0.00004 104 2PZ 0.00024 -0.00045 -0.00043 -0.00051 0.00051 105 3S -0.01425 0.03967 0.03800 0.00333 -0.01403 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00109 0.01098 0.00950 -0.00032 -0.00148 108 3PZ -0.00180 0.00884 0.00813 0.00170 -0.00569 109 13 C 1S 0.49548 0.49015 -0.49070 0.03217 -0.08251 110 2S 0.02724 0.03077 -0.03062 0.00285 -0.00625 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.00049 0.00107 -0.00105 -0.00011 0.00004 113 2PZ -0.00024 -0.00045 0.00043 -0.00051 0.00051 114 3S -0.01425 -0.03967 0.03800 -0.00333 0.01403 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00109 -0.01098 0.00950 0.00032 0.00148 117 3PZ 0.00180 0.00884 -0.00813 0.00170 -0.00569 118 14 C 1S 0.49548 -0.49015 0.49070 0.03217 0.08251 119 2S 0.02724 -0.03077 0.03062 0.00285 0.00625 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00049 0.00107 -0.00105 0.00011 0.00004 122 2PZ -0.00024 0.00045 -0.00043 -0.00051 -0.00051 123 3S -0.01425 0.03967 -0.03800 -0.00333 -0.01403 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.00109 -0.01098 0.00950 -0.00032 0.00148 126 3PZ 0.00180 -0.00884 0.00813 0.00170 0.00569 127 15 H 1S 0.00006 -0.00003 0.00021 0.00016 -0.00009 128 2S 0.00025 -0.00040 0.00036 0.00131 0.00023 129 16 H 1S 0.00006 0.00003 -0.00021 0.00016 0.00009 130 2S 0.00025 0.00040 -0.00036 0.00131 -0.00023 131 17 H 1S 0.00006 0.00003 0.00021 -0.00016 0.00009 132 2S 0.00025 0.00040 0.00036 -0.00131 -0.00023 133 18 H 1S 0.00006 -0.00003 -0.00021 -0.00016 -0.00009 134 2S 0.00025 -0.00040 -0.00036 -0.00131 0.00023 135 19 H 1S -0.00100 -0.00107 -0.00096 -0.00007 0.00000 136 2S 0.00312 0.00041 0.00079 0.00005 0.00032 137 20 H 1S -0.00100 0.00107 0.00096 -0.00007 0.00000 138 2S 0.00312 -0.00041 -0.00079 0.00005 -0.00032 139 21 H 1S -0.00100 -0.00107 0.00096 0.00007 0.00000 140 2S 0.00312 0.00041 -0.00079 -0.00005 0.00032 141 22 H 1S -0.00100 0.00107 -0.00096 0.00007 0.00000 142 2S 0.00312 -0.00041 0.00079 -0.00005 -0.00032 11 12 13 14 15 (AG)--O (B2U)--O (AG)--O (B1U)--O (AG)--O Eigenvalues -- -11.22192 -11.22190 -11.18743 -11.18610 -1.21996 1 1 C 1S 0.01104 0.00000 0.70218 0.70284 -0.10033 2 2S -0.00257 0.00000 0.04005 0.04579 0.17138 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00121 0.00000 0.00000 0.00000 5 2PZ -0.00060 0.00000 0.00118 -0.00155 -0.00756 6 3S 0.02084 0.00000 -0.02923 -0.06923 0.11551 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00816 0.00000 0.00000 0.00000 9 3PZ 0.00687 0.00000 -0.00568 0.01363 -0.00649 10 2 C 1S 0.01104 0.00000 0.70218 -0.70284 -0.10033 11 2S -0.00257 0.00000 0.04005 -0.04579 0.17138 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 -0.00121 0.00000 0.00000 0.00000 14 2PZ 0.00060 0.00000 -0.00118 -0.00155 0.00756 15 3S 0.02084 0.00000 -0.02923 0.06923 0.11551 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00816 0.00000 0.00000 0.00000 18 3PZ -0.00687 0.00000 0.00568 0.01363 0.00649 19 3 C 1S 0.49406 0.48897 -0.00816 0.00797 -0.06867 20 2S 0.02940 0.02959 -0.00256 0.00276 0.11844 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00005 -0.00029 0.00083 -0.00076 -0.03184 23 2PZ 0.00016 0.00019 -0.00069 0.00041 0.02517 24 3S -0.02966 -0.03006 0.01033 -0.01452 0.08946 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00386 0.00369 -0.00397 0.00459 -0.01761 27 3PZ -0.00182 -0.00066 0.00363 -0.00685 -0.00298 28 4 C 1S 0.49406 -0.48897 -0.00816 0.00797 -0.06867 29 2S 0.02940 -0.02959 -0.00256 0.00276 0.11844 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00005 -0.00029 -0.00083 0.00076 0.03184 32 2PZ 0.00016 -0.00019 -0.00069 0.00041 0.02517 33 3S -0.02966 0.03006 0.01033 -0.01452 0.08946 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00386 0.00369 0.00397 -0.00459 0.01761 36 3PZ -0.00182 0.00066 0.00363 -0.00685 -0.00298 37 5 C 1S -0.03954 -0.03982 0.00043 0.00021 -0.04073 38 2S -0.00400 -0.00363 -0.00025 -0.00016 0.06937 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00077 0.00069 0.00024 -0.00010 -0.03236 41 2PZ 0.00016 0.00035 0.00008 -0.00019 0.00545 42 3S 0.00731 0.00691 -0.00068 0.00514 0.06411 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.00382 -0.00233 0.00029 -0.00225 -0.00922 45 3PZ -0.00082 -0.00178 -0.00028 0.00245 0.00029 46 6 C 1S -0.03954 0.03982 0.00043 0.00021 -0.04073 47 2S -0.00400 0.00363 -0.00025 -0.00016 0.06937 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00077 0.00069 -0.00024 0.00010 0.03236 50 2PZ 0.00016 -0.00035 0.00008 -0.00019 0.00545 51 3S 0.00731 -0.00691 -0.00068 0.00514 0.06411 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00382 -0.00233 -0.00029 0.00225 0.00922 54 3PZ -0.00082 0.00178 -0.00028 0.00245 0.00029 55 7 C 1S -0.03954 -0.03982 0.00043 -0.00021 -0.04073 56 2S -0.00400 -0.00363 -0.00025 0.00016 0.06937 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00077 0.00069 0.00024 0.00010 -0.03236 59 2PZ -0.00016 -0.00035 -0.00008 -0.00019 -0.00545 60 3S 0.00731 0.00691 -0.00068 -0.00514 0.06411 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.00382 -0.00233 0.00029 0.00225 -0.00922 63 3PZ 0.00082 0.00178 0.00028 0.00245 -0.00029 64 8 C 1S -0.03954 0.03982 0.00043 -0.00021 -0.04073 65 2S -0.00400 0.00363 -0.00025 0.00016 0.06937 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.00077 0.00069 -0.00024 -0.00010 0.03236 68 2PZ -0.00016 0.00035 -0.00008 -0.00019 -0.00545 69 3S 0.00731 -0.00691 -0.00068 -0.00514 0.06411 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00382 -0.00233 -0.00029 -0.00225 0.00922 72 3PZ 0.00082 -0.00178 0.00028 0.00245 -0.00029 73 9 C 1S 0.49406 0.48897 -0.00816 -0.00797 -0.06867 74 2S 0.02940 0.02959 -0.00256 -0.00276 0.11844 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.00005 -0.00029 0.00083 0.00076 -0.03184 77 2PZ -0.00016 -0.00019 0.00069 0.00041 -0.02517 78 3S -0.02966 -0.03006 0.01033 0.01452 0.08946 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00386 0.00369 -0.00397 -0.00459 -0.01761 81 3PZ 0.00182 0.00066 -0.00363 -0.00685 0.00298 82 10 C 1S 0.49406 -0.48897 -0.00816 -0.00797 -0.06867 83 2S 0.02940 -0.02959 -0.00256 -0.00276 0.11844 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00005 -0.00029 -0.00083 -0.00076 0.03184 86 2PZ -0.00016 0.00019 0.00069 0.00041 -0.02517 87 3S -0.02966 0.03006 0.01033 0.01452 0.08946 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00386 0.00369 0.00397 0.00459 0.01761 90 3PZ 0.00182 -0.00066 -0.00363 -0.00685 0.00298 91 11 C 1S -0.03345 -0.07898 -0.00003 -0.00013 -0.04172 92 2S -0.00297 -0.00602 -0.00029 0.00003 0.07056 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 -0.00004 -0.00006 0.00015 -0.02148 95 2PZ -0.00034 -0.00051 0.00002 0.00008 0.02959 96 3S 0.00625 0.01432 0.00054 -0.00072 0.05055 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00068 -0.00202 0.00012 -0.00127 -0.00354 99 3PZ 0.00290 0.00564 0.00048 0.00055 0.00468 100 12 C 1S -0.03345 0.07898 -0.00003 -0.00013 -0.04172 101 2S -0.00297 0.00602 -0.00029 0.00003 0.07056 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.00001 -0.00004 0.00006 -0.00015 0.02148 104 2PZ -0.00034 0.00051 0.00002 0.00008 0.02959 105 3S 0.00625 -0.01432 0.00054 -0.00072 0.05055 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00068 -0.00202 -0.00012 0.00127 0.00354 108 3PZ 0.00290 -0.00564 0.00048 0.00055 0.00468 109 13 C 1S -0.03345 0.07898 -0.00003 0.00013 -0.04172 110 2S -0.00297 0.00602 -0.00029 -0.00003 0.07056 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.00001 -0.00004 0.00006 0.00015 0.02148 113 2PZ 0.00034 -0.00051 -0.00002 0.00008 -0.02959 114 3S 0.00625 -0.01432 0.00054 0.00072 0.05055 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00068 -0.00202 -0.00012 -0.00127 0.00354 117 3PZ -0.00290 0.00564 -0.00048 0.00055 -0.00468 118 14 C 1S -0.03345 -0.07898 -0.00003 0.00013 -0.04172 119 2S -0.00297 -0.00602 -0.00029 -0.00003 0.07056 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00001 -0.00004 -0.00006 -0.00015 -0.02148 122 2PZ 0.00034 0.00051 -0.00002 0.00008 -0.02959 123 3S 0.00625 0.01432 0.00054 0.00072 0.05055 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00068 -0.00202 0.00012 0.00127 -0.00354 126 3PZ -0.00290 -0.00564 -0.00048 0.00055 -0.00468 127 15 H 1S 0.00001 -0.00023 0.00001 0.00010 0.01377 128 2S 0.00055 -0.00022 0.00020 0.00044 0.00127 129 16 H 1S 0.00001 0.00023 0.00001 0.00010 0.01377 130 2S 0.00055 0.00022 0.00020 0.00044 0.00127 131 17 H 1S 0.00001 -0.00023 0.00001 -0.00010 0.01377 132 2S 0.00055 -0.00022 0.00020 -0.00044 0.00127 133 18 H 1S 0.00001 0.00023 0.00001 -0.00010 0.01377 134 2S 0.00055 0.00022 0.00020 -0.00044 0.00127 135 19 H 1S -0.00013 0.00002 0.00004 0.00020 0.01373 136 2S 0.00012 0.00044 0.00027 0.00037 0.00109 137 20 H 1S -0.00013 -0.00002 0.00004 0.00020 0.01373 138 2S 0.00012 -0.00044 0.00027 0.00037 0.00109 139 21 H 1S -0.00013 -0.00002 0.00004 -0.00020 0.01373 140 2S 0.00012 -0.00044 0.00027 -0.00037 0.00109 141 22 H 1S -0.00013 0.00002 0.00004 -0.00020 0.01373 142 2S 0.00012 0.00044 0.00027 -0.00037 0.00109 16 17 18 19 20 (B1U)--O (B2U)--O (AG)--O (AG)--O (B3G)--O Eigenvalues -- -1.15728 -1.11474 -1.06262 -1.00036 -0.99851 1 1 C 1S 0.05580 0.00000 0.02624 -0.10272 0.00000 2 2S -0.09677 0.00000 -0.04550 0.17799 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.08372 0.00000 0.00000 -0.08398 5 2PZ -0.07563 0.00000 0.06229 -0.07531 0.00000 6 3S -0.04021 0.00000 -0.05236 0.17441 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02425 0.00000 0.00000 -0.06255 9 3PZ -0.06673 0.00000 0.00463 -0.01112 0.00000 10 2 C 1S -0.05580 0.00000 0.02624 -0.10272 0.00000 11 2S 0.09677 0.00000 -0.04550 0.17799 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.08372 0.00000 0.00000 0.08398 14 2PZ -0.07563 0.00000 -0.06229 0.07531 0.00000 15 3S 0.04021 0.00000 -0.05236 0.17441 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.02425 0.00000 0.00000 0.06255 18 3PZ -0.06673 0.00000 -0.00463 0.01112 0.00000 19 3 C 1S -0.06944 -0.06556 0.00124 0.00692 -0.08912 20 2S 0.12098 0.11504 -0.00203 -0.01251 0.15739 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.04304 0.03331 -0.05089 -0.08311 0.03553 23 2PZ -0.01139 0.04122 -0.07444 0.02971 0.01479 24 3S 0.07680 0.08688 -0.00532 -0.01015 0.12107 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.00536 0.01112 -0.02881 -0.01634 -0.00300 27 3PZ -0.00757 0.00352 -0.02699 0.00787 -0.03433 28 4 C 1S -0.06944 0.06556 0.00124 0.00692 0.08912 29 2S 0.12098 -0.11504 -0.00203 -0.01251 -0.15739 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.04304 0.03331 0.05089 0.08311 0.03553 32 2PZ -0.01139 -0.04122 -0.07444 0.02971 -0.01479 33 3S 0.07680 -0.08688 -0.00532 -0.01015 -0.12107 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00536 0.01112 0.02881 0.01634 -0.00300 36 3PZ -0.00757 -0.00352 -0.02699 0.00787 0.03433 37 5 C 1S -0.01918 -0.08798 0.05891 0.07636 -0.05801 38 2S 0.03042 0.15119 -0.10147 -0.13275 0.09709 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.02217 -0.04177 0.01627 -0.00833 -0.04975 41 2PZ -0.02194 0.02388 -0.03248 -0.02814 -0.06753 42 3S 0.04780 0.13510 -0.08137 -0.13958 0.14717 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.01644 -0.00845 -0.00362 -0.00484 -0.02893 45 3PZ 0.00796 0.00837 -0.01078 -0.00592 -0.00050 46 6 C 1S -0.01918 0.08798 0.05891 0.07636 0.05801 47 2S 0.03042 -0.15119 -0.10147 -0.13275 -0.09709 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.02217 -0.04177 -0.01627 0.00833 -0.04975 50 2PZ -0.02194 -0.02388 -0.03248 -0.02814 0.06753 51 3S 0.04780 -0.13510 -0.08137 -0.13958 -0.14717 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.01644 -0.00845 0.00362 0.00484 -0.02893 54 3PZ 0.00796 -0.00837 -0.01078 -0.00592 0.00050 55 7 C 1S 0.01918 -0.08798 0.05891 0.07636 0.05801 56 2S -0.03042 0.15119 -0.10147 -0.13275 -0.09709 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.02217 -0.04177 0.01627 -0.00833 0.04975 59 2PZ -0.02194 -0.02388 0.03248 0.02814 -0.06753 60 3S -0.04780 0.13510 -0.08137 -0.13958 -0.14717 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.01644 -0.00845 -0.00362 -0.00484 0.02893 63 3PZ 0.00796 -0.00837 0.01078 0.00592 -0.00050 64 8 C 1S 0.01918 0.08798 0.05891 0.07636 -0.05801 65 2S -0.03042 -0.15119 -0.10147 -0.13275 0.09709 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.02217 -0.04177 -0.01627 0.00833 0.04975 68 2PZ -0.02194 0.02388 0.03248 0.02814 0.06753 69 3S -0.04780 -0.13510 -0.08137 -0.13958 0.14717 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.01644 -0.00845 0.00362 0.00484 0.02893 72 3PZ 0.00796 0.00837 0.01078 0.00592 0.00050 73 9 C 1S 0.06944 -0.06556 0.00124 0.00692 0.08912 74 2S -0.12098 0.11504 -0.00203 -0.01251 -0.15739 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.04304 0.03331 -0.05089 -0.08311 -0.03553 77 2PZ -0.01139 -0.04122 0.07444 -0.02971 0.01479 78 3S -0.07680 0.08688 -0.00532 -0.01015 -0.12107 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00536 0.01112 -0.02881 -0.01634 0.00300 81 3PZ -0.00757 -0.00352 0.02699 -0.00787 -0.03433 82 10 C 1S 0.06944 0.06556 0.00124 0.00692 -0.08912 83 2S -0.12098 -0.11504 -0.00203 -0.01251 0.15739 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.04304 0.03331 0.05089 0.08311 -0.03553 86 2PZ -0.01139 0.04122 0.07444 -0.02971 -0.01479 87 3S -0.07680 -0.08688 -0.00532 -0.01015 0.12107 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00536 0.01112 0.02881 0.01634 0.00300 90 3PZ -0.00757 0.00352 0.02699 -0.00787 0.03433 91 11 C 1S -0.07429 -0.01362 -0.08584 0.03844 -0.03286 92 2S 0.12717 0.02175 0.14726 -0.06687 0.05662 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.04429 0.01520 -0.06773 0.01828 0.03792 95 2PZ 0.04032 0.01684 0.01295 0.00779 0.03249 96 3S 0.10793 0.03852 0.13604 -0.07016 0.05399 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00445 -0.01188 -0.00825 0.00220 -0.00165 99 3PZ 0.00778 0.01240 0.00071 0.00103 0.00272 100 12 C 1S -0.07429 0.01362 -0.08584 0.03844 0.03286 101 2S 0.12717 -0.02175 0.14726 -0.06687 -0.05662 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.04429 0.01520 0.06773 -0.01828 0.03792 104 2PZ 0.04032 -0.01684 0.01295 0.00779 -0.03249 105 3S 0.10793 -0.03852 0.13604 -0.07016 -0.05399 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00445 -0.01188 0.00825 -0.00220 -0.00165 108 3PZ 0.00778 -0.01240 0.00071 0.00103 -0.00272 109 13 C 1S 0.07429 0.01362 -0.08584 0.03844 -0.03286 110 2S -0.12717 -0.02175 0.14726 -0.06687 0.05662 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.04429 0.01520 0.06773 -0.01828 -0.03792 113 2PZ 0.04032 0.01684 -0.01295 -0.00779 -0.03249 114 3S -0.10793 -0.03852 0.13604 -0.07016 0.05399 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.00445 -0.01188 0.00825 -0.00220 0.00165 117 3PZ 0.00778 0.01240 -0.00071 -0.00103 -0.00272 118 14 C 1S 0.07429 -0.01362 -0.08584 0.03844 0.03286 119 2S -0.12717 0.02175 0.14726 -0.06687 -0.05662 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.04429 0.01520 -0.06773 0.01828 -0.03792 122 2PZ 0.04032 -0.01684 -0.01295 -0.00779 0.03249 123 3S -0.10793 0.03852 0.13604 -0.07016 -0.05399 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00445 -0.01188 -0.00825 0.00220 0.00165 126 3PZ 0.00778 -0.01240 -0.00071 -0.00103 0.00272 127 15 H 1S 0.00918 0.04033 -0.02954 -0.05324 0.03753 128 2S 0.00647 0.00613 -0.00387 -0.01251 0.01454 129 16 H 1S 0.00918 -0.04033 -0.02954 -0.05324 -0.03753 130 2S 0.00647 -0.00613 -0.00387 -0.01251 -0.01454 131 17 H 1S -0.00918 0.04033 -0.02954 -0.05324 -0.03753 132 2S -0.00647 0.00613 -0.00387 -0.01251 -0.01454 133 18 H 1S -0.00918 -0.04033 -0.02954 -0.05324 0.03753 134 2S -0.00647 -0.00613 -0.00387 -0.01251 0.01454 135 19 H 1S 0.02799 0.00801 0.04159 -0.02676 0.02307 136 2S 0.00116 0.00697 0.00526 -0.00709 0.00801 137 20 H 1S 0.02799 -0.00801 0.04159 -0.02676 -0.02307 138 2S 0.00116 -0.00697 0.00526 -0.00709 -0.00801 139 21 H 1S -0.02799 -0.00801 0.04159 -0.02676 0.02307 140 2S -0.00116 -0.00697 0.00526 -0.00709 0.00801 141 22 H 1S -0.02799 0.00801 0.04159 -0.02676 -0.02307 142 2S -0.00116 0.00697 0.00526 -0.00709 -0.00801 21 22 23 24 25 (B1U)--O (B2U)--O (B1U)--O (B3G)--O (AG)--O Eigenvalues -- -0.96130 -0.88043 -0.84944 -0.78875 -0.78346 1 1 C 1S -0.05016 0.00000 -0.06652 0.00000 0.04553 2 2S 0.08931 0.00000 0.11557 0.00000 -0.07954 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.10332 0.00000 -0.00140 0.00000 5 2PZ 0.05691 0.00000 0.09667 0.00000 0.22496 6 3S 0.06180 0.00000 0.12016 0.00000 -0.09571 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.02901 0.00000 -0.06797 0.00000 9 3PZ 0.05895 0.00000 0.08830 0.00000 0.06657 10 2 C 1S 0.05016 0.00000 0.06652 0.00000 0.04553 11 2S -0.08931 0.00000 -0.11557 0.00000 -0.07954 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.10332 0.00000 0.00140 0.00000 14 2PZ 0.05691 0.00000 0.09667 0.00000 -0.22496 15 3S -0.06180 0.00000 -0.12016 0.00000 -0.09571 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.02901 0.00000 0.06797 0.00000 18 3PZ 0.05895 0.00000 0.08830 0.00000 -0.06657 19 3 C 1S 0.05452 -0.06320 -0.00425 -0.00802 -0.05575 20 2S -0.09393 0.11013 0.00586 0.01639 0.09749 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.01928 -0.04572 0.15653 -0.07529 -0.01844 23 2PZ -0.07325 -0.03812 -0.00672 -0.10240 -0.04269 24 3S -0.11478 0.13228 0.03026 -0.02997 0.12591 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.03570 -0.02728 0.02685 -0.05833 -0.01492 27 3PZ -0.04071 -0.02629 0.00129 -0.11473 -0.02750 28 4 C 1S 0.05452 0.06320 -0.00425 0.00802 -0.05575 29 2S -0.09393 -0.11013 0.00586 -0.01639 0.09749 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.01928 -0.04572 -0.15653 -0.07529 0.01844 32 2PZ -0.07325 0.03812 -0.00672 0.10240 -0.04269 33 3S -0.11478 -0.13228 0.03026 0.02997 0.12591 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.03570 -0.02728 -0.02685 -0.05833 0.01492 36 3PZ -0.04071 0.02629 0.00129 0.11473 -0.02750 37 5 C 1S 0.04419 0.05626 -0.06539 0.05092 0.01157 38 2S -0.07902 -0.09767 0.11418 -0.09410 -0.01900 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.03894 -0.06733 -0.00873 0.00597 -0.04080 41 2PZ 0.04811 -0.07795 -0.08195 0.05502 -0.06364 42 3S -0.04756 -0.10921 0.14066 -0.03491 -0.01885 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.02164 -0.02939 0.01009 -0.06188 -0.01419 45 3PZ 0.00607 -0.01967 -0.03199 0.03479 -0.02317 46 6 C 1S 0.04419 -0.05626 -0.06539 -0.05092 0.01157 47 2S -0.07902 0.09767 0.11418 0.09410 -0.01900 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.03894 -0.06733 0.00873 0.00597 0.04080 50 2PZ 0.04811 0.07795 -0.08195 -0.05502 -0.06364 51 3S -0.04756 0.10921 0.14066 0.03491 -0.01885 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.02164 -0.02939 -0.01009 -0.06188 0.01419 54 3PZ 0.00607 0.01967 -0.03199 -0.03479 -0.02317 55 7 C 1S -0.04419 0.05626 0.06539 -0.05092 0.01157 56 2S 0.07902 -0.09767 -0.11418 0.09410 -0.01900 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.03894 -0.06733 0.00873 -0.00597 -0.04080 59 2PZ 0.04811 0.07795 -0.08195 0.05502 0.06364 60 3S 0.04756 -0.10921 -0.14066 0.03491 -0.01885 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.02164 -0.02939 -0.01009 0.06188 -0.01419 63 3PZ 0.00607 0.01967 -0.03199 0.03479 0.02317 64 8 C 1S -0.04419 -0.05626 0.06539 0.05092 0.01157 65 2S 0.07902 0.09767 -0.11418 -0.09410 -0.01900 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.03894 -0.06733 -0.00873 -0.00597 0.04080 68 2PZ 0.04811 -0.07795 -0.08195 -0.05502 0.06364 69 3S 0.04756 0.10921 -0.14066 -0.03491 -0.01885 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.02164 -0.02939 0.01009 0.06188 0.01419 72 3PZ 0.00607 -0.01967 -0.03199 -0.03479 0.02317 73 9 C 1S -0.05452 -0.06320 0.00425 0.00802 -0.05575 74 2S 0.09393 0.11013 -0.00586 -0.01639 0.09749 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.01928 -0.04572 -0.15653 0.07529 -0.01844 77 2PZ -0.07325 0.03812 -0.00672 -0.10240 0.04269 78 3S 0.11478 0.13228 -0.03026 0.02997 0.12591 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.03570 -0.02728 -0.02685 0.05833 -0.01492 81 3PZ -0.04071 0.02629 0.00129 -0.11473 0.02750 82 10 C 1S -0.05452 0.06320 0.00425 -0.00802 -0.05575 83 2S 0.09393 -0.11013 -0.00586 0.01639 0.09749 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.01928 -0.04572 0.15653 0.07529 0.01844 86 2PZ -0.07325 -0.03812 -0.00672 0.10240 0.04269 87 3S 0.11478 -0.13228 -0.03026 -0.02997 0.12591 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.03570 -0.02728 0.02685 0.05833 0.01492 90 3PZ -0.04071 -0.02629 0.00129 0.11473 0.02750 91 11 C 1S -0.07629 -0.05163 -0.02554 -0.07293 0.03531 92 2S 0.13206 0.09049 0.04450 0.12965 -0.06156 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.07777 0.05896 0.01331 0.08889 0.05436 95 2PZ -0.03858 0.03361 -0.05164 0.00244 0.13155 96 3S 0.13446 0.09464 0.06147 0.11836 -0.09328 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.01014 0.02148 0.01140 0.03914 0.00665 99 3PZ -0.01640 -0.00183 -0.01967 -0.04398 0.04867 100 12 C 1S -0.07629 0.05163 -0.02554 0.07293 0.03531 101 2S 0.13206 -0.09049 0.04450 -0.12965 -0.06156 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.07777 0.05896 -0.01331 0.08889 -0.05436 104 2PZ -0.03858 -0.03361 -0.05164 -0.00244 0.13155 105 3S 0.13446 -0.09464 0.06147 -0.11836 -0.09328 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.01014 0.02148 -0.01140 0.03914 -0.00665 108 3PZ -0.01640 0.00183 -0.01967 0.04398 0.04867 109 13 C 1S 0.07629 0.05163 0.02554 -0.07293 0.03531 110 2S -0.13206 -0.09049 -0.04450 0.12965 -0.06156 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.07777 0.05896 0.01331 -0.08889 -0.05436 113 2PZ -0.03858 0.03361 -0.05164 -0.00244 -0.13155 114 3S -0.13446 -0.09464 -0.06147 0.11836 -0.09328 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.01014 0.02148 0.01140 -0.03914 -0.00665 117 3PZ -0.01640 -0.00183 -0.01967 0.04398 -0.04867 118 14 C 1S 0.07629 -0.05163 0.02554 0.07293 0.03531 119 2S -0.13206 0.09049 -0.04450 -0.12965 -0.06156 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.07777 0.05896 -0.01331 -0.08889 0.05436 122 2PZ -0.03858 -0.03361 -0.05164 0.00244 -0.13155 123 3S -0.13446 0.09464 -0.06147 -0.11836 -0.09328 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.01014 0.02148 -0.01140 -0.03914 0.00665 126 3PZ -0.01640 0.00183 -0.01967 -0.04398 -0.04867 127 15 H 1S -0.02815 -0.05769 0.07003 -0.05700 -0.01461 128 2S -0.00052 -0.01730 0.02289 -0.00689 -0.00790 129 16 H 1S -0.02815 0.05769 0.07003 0.05700 -0.01461 130 2S -0.00052 0.01730 0.02289 0.00689 -0.00790 131 17 H 1S 0.02815 -0.05769 -0.07003 0.05700 -0.01461 132 2S 0.00052 -0.01730 -0.02289 0.00689 -0.00790 133 18 H 1S 0.02815 0.05769 -0.07003 -0.05700 -0.01461 134 2S 0.00052 0.01730 -0.02289 -0.00689 -0.00790 135 19 H 1S 0.05310 0.04721 0.04440 0.09491 -0.07111 136 2S 0.01087 0.01317 0.01692 0.03058 -0.02991 137 20 H 1S 0.05310 -0.04721 0.04440 -0.09491 -0.07111 138 2S 0.01087 -0.01317 0.01692 -0.03058 -0.02991 139 21 H 1S -0.05310 -0.04721 -0.04440 0.09491 -0.07111 140 2S -0.01087 -0.01317 -0.01692 0.03058 -0.02991 141 22 H 1S -0.05310 0.04721 -0.04440 -0.09491 -0.07111 142 2S -0.01087 0.01317 -0.01692 -0.03058 -0.02991 26 27 28 29 30 (B2U)--O (AG)--O (B3G)--O (B1U)--O (AG)--O Eigenvalues -- -0.78237 -0.70966 -0.68744 -0.63291 -0.63146 1 1 C 1S 0.00000 -0.02360 0.00000 -0.04083 0.02804 2 2S 0.00000 0.03862 0.00000 0.07089 -0.05143 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.14676 0.00000 0.16116 0.00000 0.00000 5 2PZ 0.00000 0.06440 0.00000 0.03463 0.10205 6 3S 0.00000 0.09120 0.00000 0.14790 -0.06184 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.05945 0.00000 0.17301 0.00000 0.00000 9 3PZ 0.00000 0.04542 0.00000 -0.02850 0.04173 10 2 C 1S 0.00000 -0.02360 0.00000 0.04083 0.02804 11 2S 0.00000 0.03862 0.00000 -0.07089 -0.05143 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.14676 0.00000 -0.16116 0.00000 0.00000 14 2PZ 0.00000 -0.06440 0.00000 0.03463 -0.10205 15 3S 0.00000 0.09120 0.00000 -0.14790 -0.06184 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.05945 0.00000 -0.17301 0.00000 0.00000 18 3PZ 0.00000 -0.04542 0.00000 -0.02850 -0.04173 19 3 C 1S -0.01689 0.03127 0.04918 0.01097 0.00562 20 2S 0.03222 -0.05326 -0.09308 -0.01999 -0.00762 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.02694 -0.13617 0.08697 -0.00770 -0.01400 23 2PZ 0.12300 -0.03362 -0.06598 -0.10734 0.07708 24 3S 0.01700 -0.09465 -0.04704 -0.04622 -0.03446 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.01508 -0.03991 0.01830 -0.00562 -0.00164 27 3PZ 0.05690 -0.01770 0.04433 -0.04754 0.03525 28 4 C 1S 0.01689 0.03127 -0.04918 0.01097 0.00562 29 2S -0.03222 -0.05326 0.09308 -0.01999 -0.00762 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.02694 0.13617 0.08697 0.00770 0.01400 32 2PZ -0.12300 -0.03362 0.06598 -0.10734 0.07708 33 3S -0.01700 -0.09465 0.04704 -0.04622 -0.03446 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.01508 0.03991 0.01830 0.00562 0.00164 36 3PZ -0.05690 -0.01770 -0.04433 -0.04754 0.03525 37 5 C 1S 0.02053 -0.01467 -0.03903 -0.01328 -0.00945 38 2S -0.03462 0.02244 0.07054 0.02049 0.01915 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.10086 0.16308 0.10188 0.08875 -0.12877 41 2PZ 0.00984 0.10110 -0.05336 -0.02197 0.15898 42 3S -0.07210 0.04950 0.04990 0.05727 0.01386 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.03432 0.06183 0.08427 0.03658 -0.07001 45 3PZ 0.01158 0.03611 -0.06144 -0.01369 0.07590 46 6 C 1S -0.02053 -0.01467 0.03903 -0.01328 -0.00945 47 2S 0.03462 0.02244 -0.07054 0.02049 0.01915 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.10086 -0.16308 0.10188 -0.08875 0.12877 50 2PZ -0.00984 0.10110 0.05336 -0.02197 0.15898 51 3S 0.07210 0.04950 -0.04990 0.05727 0.01386 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.03432 -0.06183 0.08427 -0.03658 0.07001 54 3PZ -0.01158 0.03611 0.06144 -0.01369 0.07590 55 7 C 1S 0.02053 -0.01467 0.03903 0.01328 -0.00945 56 2S -0.03462 0.02244 -0.07054 -0.02049 0.01915 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.10086 0.16308 -0.10188 -0.08875 -0.12877 59 2PZ -0.00984 -0.10110 -0.05336 -0.02197 -0.15898 60 3S -0.07210 0.04950 -0.04990 -0.05727 0.01386 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -0.03432 0.06183 -0.08427 -0.03658 -0.07001 63 3PZ -0.01158 -0.03611 -0.06144 -0.01369 -0.07590 64 8 C 1S -0.02053 -0.01467 -0.03903 0.01328 -0.00945 65 2S 0.03462 0.02244 0.07054 -0.02049 0.01915 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.10086 -0.16308 -0.10188 0.08875 0.12877 68 2PZ 0.00984 -0.10110 0.05336 -0.02197 -0.15898 69 3S 0.07210 0.04950 0.04990 -0.05727 0.01386 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.03432 -0.06183 -0.08427 0.03658 0.07001 72 3PZ 0.01158 -0.03611 0.06144 -0.01369 -0.07590 73 9 C 1S -0.01689 0.03127 -0.04918 -0.01097 0.00562 74 2S 0.03222 -0.05326 0.09308 0.01999 -0.00762 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.02694 -0.13617 -0.08697 0.00770 -0.01400 77 2PZ -0.12300 0.03362 -0.06598 -0.10734 -0.07708 78 3S 0.01700 -0.09465 0.04704 0.04622 -0.03446 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.01508 -0.03991 -0.01830 0.00562 -0.00164 81 3PZ -0.05690 0.01770 0.04433 -0.04754 -0.03525 82 10 C 1S 0.01689 0.03127 0.04918 -0.01097 0.00562 83 2S -0.03222 -0.05326 -0.09308 0.01999 -0.00762 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.02694 0.13617 -0.08697 -0.00770 0.01400 86 2PZ 0.12300 0.03362 0.06598 -0.10734 -0.07708 87 3S -0.01700 -0.09465 -0.04704 0.04622 -0.03446 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.01508 0.03991 -0.01830 -0.00562 0.00164 90 3PZ 0.05690 0.01770 -0.04433 -0.04754 -0.03525 91 11 C 1S 0.05843 0.00501 -0.02549 -0.00349 -0.00419 92 2S -0.10259 -0.00822 0.04201 0.00917 0.00843 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.07751 -0.08525 0.04322 -0.11334 -0.13285 95 2PZ 0.01422 0.06672 -0.06539 0.16731 -0.00784 96 3S -0.11146 -0.02756 0.07289 -0.00414 0.00203 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.04230 -0.03988 0.04920 -0.04884 -0.05957 99 3PZ 0.02841 0.03487 -0.02176 0.08303 0.00381 100 12 C 1S -0.05843 0.00501 0.02549 -0.00349 -0.00419 101 2S 0.10259 -0.00822 -0.04201 0.00917 0.00843 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.07751 0.08525 0.04322 0.11334 0.13285 104 2PZ -0.01422 0.06672 0.06539 0.16731 -0.00784 105 3S 0.11146 -0.02756 -0.07289 -0.00414 0.00203 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.04230 0.03988 0.04920 0.04884 0.05957 108 3PZ -0.02841 0.03487 0.02176 0.08303 0.00381 109 13 C 1S -0.05843 0.00501 -0.02549 0.00349 -0.00419 110 2S 0.10259 -0.00822 0.04201 -0.00917 0.00843 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.07751 0.08525 -0.04322 -0.11334 0.13285 113 2PZ 0.01422 -0.06672 0.06539 0.16731 0.00784 114 3S 0.11146 -0.02756 0.07289 0.00414 0.00203 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.04230 0.03988 -0.04920 -0.04884 0.05957 117 3PZ 0.02841 -0.03487 0.02176 0.08303 -0.00381 118 14 C 1S 0.05843 0.00501 0.02549 0.00349 -0.00419 119 2S -0.10259 -0.00822 -0.04201 -0.00917 0.00843 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.07751 -0.08525 -0.04322 0.11334 -0.13285 122 2PZ -0.01422 -0.06672 -0.06539 0.16731 0.00784 123 3S -0.11146 -0.02756 -0.07289 0.00414 0.00203 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.04230 -0.03988 -0.04920 0.04884 -0.05957 126 3PZ -0.02841 -0.03487 -0.02176 0.08303 -0.00381 127 15 H 1S -0.06677 0.07091 0.10809 0.07118 -0.10842 128 2S -0.03315 0.04097 0.04773 0.04450 -0.07160 129 16 H 1S 0.06677 0.07091 -0.10809 0.07118 -0.10842 130 2S 0.03315 0.04097 -0.04773 0.04450 -0.07160 131 17 H 1S -0.06677 0.07091 -0.10809 -0.07118 -0.10842 132 2S -0.03315 0.04097 -0.04773 -0.04450 -0.07160 133 18 H 1S 0.06677 0.07091 0.10809 -0.07118 -0.10842 134 2S 0.03315 0.04097 0.04773 -0.04450 -0.07160 135 19 H 1S -0.08468 -0.06200 0.07294 -0.12175 -0.03983 136 2S -0.03145 -0.03110 0.03766 -0.07934 -0.02590 137 20 H 1S 0.08468 -0.06200 -0.07294 -0.12175 -0.03983 138 2S 0.03145 -0.03110 -0.03766 -0.07934 -0.02590 139 21 H 1S 0.08468 -0.06200 0.07294 0.12175 -0.03983 140 2S 0.03145 -0.03110 0.03766 0.07934 -0.02590 141 22 H 1S -0.08468 -0.06200 -0.07294 0.12175 -0.03983 142 2S -0.03145 -0.03110 -0.03766 0.07934 -0.02590 31 32 33 34 35 (B2U)--O (B1U)--O (B2U)--O (B3U)--O (AG)--O Eigenvalues -- -0.62130 -0.59317 -0.58584 -0.56797 -0.56409 1 1 C 1S 0.00000 -0.04694 0.00000 0.00000 -0.00446 2 2S 0.00000 0.08661 0.00000 0.00000 0.00790 3 2PX 0.00000 0.00000 0.00000 0.19976 0.00000 4 2PY 0.07168 0.00000 -0.17972 0.00000 0.00000 5 2PZ 0.00000 0.04875 0.00000 0.00000 0.18580 6 3S 0.00000 0.03441 0.00000 0.00000 0.01400 7 3PX 0.00000 0.00000 0.00000 0.13626 0.00000 8 3PY 0.05616 0.00000 -0.08231 0.00000 0.00000 9 3PZ 0.00000 0.18131 0.00000 0.00000 0.07180 10 2 C 1S 0.00000 0.04694 0.00000 0.00000 -0.00446 11 2S 0.00000 -0.08661 0.00000 0.00000 0.00790 12 2PX 0.00000 0.00000 0.00000 0.19976 0.00000 13 2PY 0.07168 0.00000 -0.17972 0.00000 0.00000 14 2PZ 0.00000 0.04875 0.00000 0.00000 -0.18580 15 3S 0.00000 -0.03441 0.00000 0.00000 0.01400 16 3PX 0.00000 0.00000 0.00000 0.13626 0.00000 17 3PY 0.05616 0.00000 -0.08231 0.00000 0.00000 18 3PZ 0.00000 0.18131 0.00000 0.00000 -0.07180 19 3 C 1S 0.02843 -0.02906 0.01422 0.00000 -0.00410 20 2S -0.04762 0.05006 -0.02511 0.00000 0.00668 21 2PX 0.00000 0.00000 0.00000 0.14460 0.00000 22 2PY -0.08902 0.04878 0.19561 0.00000 -0.10756 23 2PZ 0.04403 -0.14345 0.04290 0.00000 -0.00205 24 3S -0.08515 0.07959 -0.05323 0.00000 0.02330 25 3PX 0.00000 0.00000 0.00000 0.09600 0.00000 26 3PY -0.04341 -0.06108 0.07551 0.00000 -0.06084 27 3PZ -0.00769 -0.14253 0.02112 0.00000 -0.01714 28 4 C 1S -0.02843 -0.02906 -0.01422 0.00000 -0.00410 29 2S 0.04762 0.05006 0.02511 0.00000 0.00668 30 2PX 0.00000 0.00000 0.00000 0.14460 0.00000 31 2PY -0.08902 -0.04878 0.19561 0.00000 0.10756 32 2PZ -0.04403 -0.14345 -0.04290 0.00000 -0.00205 33 3S 0.08515 0.07959 0.05323 0.00000 0.02330 34 3PX 0.00000 0.00000 0.00000 0.09600 0.00000 35 3PY -0.04341 0.06108 0.07551 0.00000 0.06084 36 3PZ 0.00769 -0.14253 -0.02112 0.00000 -0.01714 37 5 C 1S -0.00481 0.02645 -0.01366 0.00000 0.00044 38 2S 0.00822 -0.05038 0.02680 0.00000 -0.00162 39 2PX 0.00000 0.00000 0.00000 0.10184 0.00000 40 2PY -0.01173 -0.05924 -0.17124 0.00000 0.02616 41 2PZ 0.21656 0.01510 -0.04681 0.00000 0.13536 42 3S 0.01862 0.00647 0.03563 0.00000 0.00995 43 3PX 0.00000 0.00000 0.00000 0.07046 0.00000 44 3PY -0.02825 -0.10403 -0.08290 0.00000 0.00112 45 3PZ 0.10078 0.00403 -0.02328 0.00000 0.06150 46 6 C 1S 0.00481 0.02645 0.01366 0.00000 0.00044 47 2S -0.00822 -0.05038 -0.02680 0.00000 -0.00162 48 2PX 0.00000 0.00000 0.00000 0.10184 0.00000 49 2PY -0.01173 0.05924 -0.17124 0.00000 -0.02616 50 2PZ -0.21656 0.01510 0.04681 0.00000 0.13536 51 3S -0.01862 0.00647 -0.03563 0.00000 0.00995 52 3PX 0.00000 0.00000 0.00000 0.07046 0.00000 53 3PY -0.02825 0.10403 -0.08290 0.00000 -0.00112 54 3PZ -0.10078 0.00403 0.02328 0.00000 0.06150 55 7 C 1S -0.00481 -0.02645 -0.01366 0.00000 0.00044 56 2S 0.00822 0.05038 0.02680 0.00000 -0.00162 57 2PX 0.00000 0.00000 0.00000 0.10184 0.00000 58 2PY -0.01173 0.05924 -0.17124 0.00000 0.02616 59 2PZ -0.21656 0.01510 0.04681 0.00000 -0.13536 60 3S 0.01862 -0.00647 0.03563 0.00000 0.00995 61 3PX 0.00000 0.00000 0.00000 0.07046 0.00000 62 3PY -0.02825 0.10403 -0.08290 0.00000 0.00112 63 3PZ -0.10078 0.00403 0.02328 0.00000 -0.06150 64 8 C 1S 0.00481 -0.02645 0.01366 0.00000 0.00044 65 2S -0.00822 0.05038 -0.02680 0.00000 -0.00162 66 2PX 0.00000 0.00000 0.00000 0.10184 0.00000 67 2PY -0.01173 -0.05924 -0.17124 0.00000 -0.02616 68 2PZ 0.21656 0.01510 -0.04681 0.00000 -0.13536 69 3S -0.01862 -0.00647 -0.03563 0.00000 0.00995 70 3PX 0.00000 0.00000 0.00000 0.07046 0.00000 71 3PY -0.02825 -0.10403 -0.08290 0.00000 -0.00112 72 3PZ 0.10078 0.00403 -0.02328 0.00000 -0.06150 73 9 C 1S 0.02843 0.02906 0.01422 0.00000 -0.00410 74 2S -0.04762 -0.05006 -0.02511 0.00000 0.00668 75 2PX 0.00000 0.00000 0.00000 0.14460 0.00000 76 2PY -0.08902 -0.04878 0.19561 0.00000 -0.10756 77 2PZ -0.04403 -0.14345 -0.04290 0.00000 0.00205 78 3S -0.08515 -0.07959 -0.05323 0.00000 0.02330 79 3PX 0.00000 0.00000 0.00000 0.09600 0.00000 80 3PY -0.04341 0.06108 0.07551 0.00000 -0.06084 81 3PZ 0.00769 -0.14253 -0.02112 0.00000 0.01714 82 10 C 1S -0.02843 0.02906 -0.01422 0.00000 -0.00410 83 2S 0.04762 -0.05006 0.02511 0.00000 0.00668 84 2PX 0.00000 0.00000 0.00000 0.14460 0.00000 85 2PY -0.08902 0.04878 0.19561 0.00000 0.10756 86 2PZ 0.04403 -0.14345 0.04290 0.00000 0.00205 87 3S 0.08515 -0.07959 0.05323 0.00000 0.02330 88 3PX 0.00000 0.00000 0.00000 0.09600 0.00000 89 3PY -0.04341 -0.06108 0.07551 0.00000 0.06084 90 3PZ -0.00769 -0.14253 0.02112 0.00000 0.01714 91 11 C 1S -0.02817 0.00070 0.00042 0.00000 0.01178 92 2S 0.05000 -0.00247 -0.00297 0.00000 -0.02445 93 2PX 0.00000 0.00000 0.00000 0.08465 0.00000 94 2PY 0.03696 0.18892 0.01726 0.00000 0.20375 95 2PZ -0.08445 0.10937 -0.09103 0.00000 -0.06993 96 3S 0.05491 -0.02469 -0.00263 0.00000 -0.03084 97 3PX 0.00000 0.00000 0.00000 0.05716 0.00000 98 3PY 0.02613 0.08152 0.02031 0.00000 0.09107 99 3PZ -0.07397 0.02958 -0.04816 0.00000 -0.04895 100 12 C 1S 0.02817 0.00070 -0.00042 0.00000 0.01178 101 2S -0.05000 -0.00247 0.00297 0.00000 -0.02445 102 2PX 0.00000 0.00000 0.00000 0.08465 0.00000 103 2PY 0.03696 -0.18892 0.01726 0.00000 -0.20375 104 2PZ 0.08445 0.10937 0.09103 0.00000 -0.06993 105 3S -0.05491 -0.02469 0.00263 0.00000 -0.03084 106 3PX 0.00000 0.00000 0.00000 0.05716 0.00000 107 3PY 0.02613 -0.08152 0.02031 0.00000 -0.09107 108 3PZ 0.07397 0.02958 0.04816 0.00000 -0.04895 109 13 C 1S 0.02817 -0.00070 -0.00042 0.00000 0.01178 110 2S -0.05000 0.00247 0.00297 0.00000 -0.02445 111 2PX 0.00000 0.00000 0.00000 0.08465 0.00000 112 2PY 0.03696 0.18892 0.01726 0.00000 -0.20375 113 2PZ -0.08445 0.10937 -0.09103 0.00000 0.06993 114 3S -0.05491 0.02469 0.00263 0.00000 -0.03084 115 3PX 0.00000 0.00000 0.00000 0.05716 0.00000 116 3PY 0.02613 0.08152 0.02031 0.00000 -0.09107 117 3PZ -0.07397 0.02958 -0.04816 0.00000 0.04895 118 14 C 1S -0.02817 -0.00070 0.00042 0.00000 0.01178 119 2S 0.05000 0.00247 -0.00297 0.00000 -0.02445 120 2PX 0.00000 0.00000 0.00000 0.08465 0.00000 121 2PY 0.03696 -0.18892 0.01726 0.00000 0.20375 122 2PZ 0.08445 0.10937 0.09103 0.00000 0.06993 123 3S 0.05491 0.02469 -0.00263 0.00000 -0.03084 124 3PX 0.00000 0.00000 0.00000 0.05716 0.00000 125 3PY 0.02613 -0.08152 0.02031 0.00000 0.09107 126 3PZ 0.07397 0.02958 0.04816 0.00000 0.04895 127 15 H 1S -0.06484 -0.07431 -0.07266 0.00000 -0.02787 128 2S -0.03709 -0.03111 -0.05596 0.00000 -0.01665 129 16 H 1S 0.06484 -0.07431 0.07266 0.00000 -0.02787 130 2S 0.03709 -0.03111 0.05596 0.00000 -0.01665 131 17 H 1S -0.06484 0.07431 -0.07266 0.00000 -0.02787 132 2S -0.03709 0.03111 -0.05596 0.00000 -0.01665 133 18 H 1S 0.06484 0.07431 0.07266 0.00000 -0.02787 134 2S 0.03709 0.03111 0.05596 0.00000 -0.01665 135 19 H 1S 0.09340 0.01294 0.05536 0.00000 0.10815 136 2S 0.04807 0.00527 0.03575 0.00000 0.08055 137 20 H 1S -0.09340 0.01294 -0.05536 0.00000 0.10815 138 2S -0.04807 0.00527 -0.03575 0.00000 0.08055 139 21 H 1S -0.09340 -0.01294 -0.05536 0.00000 0.10815 140 2S -0.04807 -0.00527 -0.03575 0.00000 0.08055 141 22 H 1S 0.09340 -0.01294 0.05536 0.00000 0.10815 142 2S 0.04807 -0.00527 0.03575 0.00000 0.08055 36 37 38 39 40 (B1U)--O (B3G)--O (B2U)--O (AG)--O (B2G)--O Eigenvalues -- -0.55192 -0.53431 -0.49359 -0.48137 -0.48128 1 1 C 1S 0.03115 0.00000 0.00000 -0.00579 0.00000 2 2S -0.05582 0.00000 0.00000 0.00759 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.09563 4 2PY 0.00000 -0.00150 0.15603 0.00000 0.00000 5 2PZ -0.05913 0.00000 0.00000 0.25943 0.00000 6 3S -0.05433 0.00000 0.00000 0.07762 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.08570 8 3PY 0.00000 -0.06710 0.07745 0.00000 0.00000 9 3PZ -0.02644 0.00000 0.00000 0.17271 0.00000 10 2 C 1S -0.03115 0.00000 0.00000 -0.00579 0.00000 11 2S 0.05582 0.00000 0.00000 0.00759 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.09563 13 2PY 0.00000 0.00150 0.15603 0.00000 0.00000 14 2PZ -0.05913 0.00000 0.00000 -0.25943 0.00000 15 3S 0.05433 0.00000 0.00000 0.07762 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.08570 17 3PY 0.00000 0.06710 0.07745 0.00000 0.00000 18 3PZ -0.02644 0.00000 0.00000 -0.17271 0.00000 19 3 C 1S 0.01798 -0.01108 0.01313 -0.00728 0.00000 20 2S -0.03523 0.02068 -0.02155 0.01639 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.15093 22 2PY -0.11936 -0.11300 -0.01255 -0.03614 0.00000 23 2PZ -0.06576 -0.14944 0.14534 0.15580 0.00000 24 3S -0.02687 -0.00583 -0.03464 -0.00070 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.11202 26 3PY -0.06947 -0.03831 -0.00156 0.01809 0.00000 27 3PZ -0.02221 -0.10261 0.10667 0.11943 0.00000 28 4 C 1S 0.01798 0.01108 -0.01313 -0.00728 0.00000 29 2S -0.03523 -0.02068 0.02155 0.01639 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.15093 31 2PY 0.11936 -0.11300 -0.01255 0.03614 0.00000 32 2PZ -0.06576 0.14944 -0.14534 0.15580 0.00000 33 3S -0.02687 0.00583 0.03464 -0.00070 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.11202 35 3PY 0.06947 -0.03831 -0.00156 -0.01809 0.00000 36 3PZ -0.02221 0.10261 -0.10667 0.11943 0.00000 37 5 C 1S -0.00135 0.00814 0.01194 0.00422 0.00000 38 2S 0.00105 -0.01779 -0.02288 -0.00692 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.06149 40 2PY 0.17755 0.13998 0.05712 0.01387 0.00000 41 2PZ 0.00141 0.00403 -0.15334 -0.13999 0.00000 42 3S 0.00250 0.01269 -0.05099 -0.04113 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.04962 44 3PY 0.10862 0.06554 0.05125 0.03489 0.00000 45 3PZ -0.03479 0.00454 -0.08621 -0.07604 0.00000 46 6 C 1S -0.00135 -0.00814 -0.01194 0.00422 0.00000 47 2S 0.00105 0.01779 0.02288 -0.00692 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.06149 49 2PY -0.17755 0.13998 0.05712 -0.01387 0.00000 50 2PZ 0.00141 -0.00403 0.15334 -0.13999 0.00000 51 3S 0.00250 -0.01269 0.05099 -0.04113 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.04962 53 3PY -0.10862 0.06554 0.05125 -0.03489 0.00000 54 3PZ -0.03479 -0.00454 0.08621 -0.07604 0.00000 55 7 C 1S 0.00135 -0.00814 0.01194 0.00422 0.00000 56 2S -0.00105 0.01779 -0.02288 -0.00692 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.06149 58 2PY -0.17755 -0.13998 0.05712 0.01387 0.00000 59 2PZ 0.00141 0.00403 0.15334 0.13999 0.00000 60 3S -0.00250 -0.01269 -0.05099 -0.04113 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.04962 62 3PY -0.10862 -0.06554 0.05125 0.03489 0.00000 63 3PZ -0.03479 0.00454 0.08621 0.07604 0.00000 64 8 C 1S 0.00135 0.00814 -0.01194 0.00422 0.00000 65 2S -0.00105 -0.01779 0.02288 -0.00692 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 -0.06149 67 2PY 0.17755 -0.13998 0.05712 -0.01387 0.00000 68 2PZ 0.00141 -0.00403 -0.15334 0.13999 0.00000 69 3S -0.00250 0.01269 0.05099 -0.04113 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.04962 71 3PY 0.10862 -0.06554 0.05125 -0.03489 0.00000 72 3PZ -0.03479 -0.00454 -0.08621 0.07604 0.00000 73 9 C 1S -0.01798 0.01108 0.01313 -0.00728 0.00000 74 2S 0.03523 -0.02068 -0.02155 0.01639 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.15093 76 2PY 0.11936 0.11300 -0.01255 -0.03614 0.00000 77 2PZ -0.06576 -0.14944 -0.14534 -0.15580 0.00000 78 3S 0.02687 0.00583 -0.03464 -0.00070 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.11202 80 3PY 0.06947 0.03831 -0.00156 0.01809 0.00000 81 3PZ -0.02221 -0.10261 -0.10667 -0.11943 0.00000 82 10 C 1S -0.01798 -0.01108 -0.01313 -0.00728 0.00000 83 2S 0.03523 0.02068 0.02155 0.01639 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.15093 85 2PY -0.11936 0.11300 -0.01255 0.03614 0.00000 86 2PZ -0.06576 0.14944 0.14534 -0.15580 0.00000 87 3S 0.02687 -0.00583 0.03464 -0.00070 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.11202 89 3PY -0.06947 0.03831 -0.00156 -0.01809 0.00000 90 3PZ -0.02221 0.10261 0.10667 -0.11943 0.00000 91 11 C 1S 0.00785 -0.00172 0.00714 0.01493 0.00000 92 2S -0.01724 0.00328 -0.01184 -0.02628 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.17222 94 2PY 0.16042 -0.01536 0.00018 -0.09194 0.00000 95 2PZ -0.02059 0.16667 -0.15254 -0.14171 0.00000 96 3S -0.01221 0.02076 -0.03602 -0.03929 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.13698 98 3PY 0.07941 -0.03983 0.03268 -0.05095 0.00000 99 3PZ -0.01856 0.11147 -0.10290 -0.06719 0.00000 100 12 C 1S 0.00785 0.00172 -0.00714 0.01493 0.00000 101 2S -0.01724 -0.00328 0.01184 -0.02628 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.17222 103 2PY -0.16042 -0.01536 0.00018 0.09194 0.00000 104 2PZ -0.02059 -0.16667 0.15254 -0.14171 0.00000 105 3S -0.01221 -0.02076 0.03602 -0.03929 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.13698 107 3PY -0.07941 -0.03983 0.03268 0.05095 0.00000 108 3PZ -0.01856 -0.11147 0.10290 -0.06719 0.00000 109 13 C 1S -0.00785 -0.00172 -0.00714 0.01493 0.00000 110 2S 0.01724 0.00328 0.01184 -0.02628 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.17222 112 2PY 0.16042 0.01536 0.00018 0.09194 0.00000 113 2PZ -0.02059 -0.16667 -0.15254 0.14171 0.00000 114 3S 0.01221 0.02076 0.03602 -0.03929 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 -0.13698 116 3PY 0.07941 0.03983 0.03268 0.05095 0.00000 117 3PZ -0.01856 -0.11147 -0.10290 0.06719 0.00000 118 14 C 1S -0.00785 0.00172 0.00714 0.01493 0.00000 119 2S 0.01724 -0.00328 -0.01184 -0.02628 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.17222 121 2PY -0.16042 0.01536 0.00018 -0.09194 0.00000 122 2PZ -0.02059 0.16667 0.15254 0.14171 0.00000 123 3S 0.01221 -0.02076 -0.03602 -0.03929 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.13698 125 3PY -0.07941 0.03983 0.03268 -0.05095 0.00000 126 3PZ -0.01856 0.11147 0.10290 0.06719 0.00000 127 15 H 1S 0.11656 0.07973 0.08305 0.05982 0.00000 128 2S 0.07979 0.06318 0.06930 0.04566 0.00000 129 16 H 1S 0.11656 -0.07973 -0.08305 0.05982 0.00000 130 2S 0.07979 -0.06318 -0.06930 0.04566 0.00000 131 17 H 1S -0.11656 -0.07973 0.08305 0.05982 0.00000 132 2S -0.07979 -0.06318 0.06930 0.04566 0.00000 133 18 H 1S -0.11656 0.07973 -0.08305 0.05982 0.00000 134 2S -0.07979 0.06318 -0.06930 0.04566 0.00000 135 19 H 1S 0.06942 -0.10516 0.09140 0.02748 0.00000 136 2S 0.05365 -0.06819 0.06706 0.03055 0.00000 137 20 H 1S 0.06942 0.10516 -0.09140 0.02748 0.00000 138 2S 0.05365 0.06819 -0.06706 0.03055 0.00000 139 21 H 1S -0.06942 -0.10516 -0.09140 0.02748 0.00000 140 2S -0.05365 -0.06819 -0.06706 0.03055 0.00000 141 22 H 1S -0.06942 0.10516 0.09140 0.02748 0.00000 142 2S -0.05365 0.06819 0.06706 0.03055 0.00000 41 42 43 44 45 (B3G)--O (B1G)--O (B3U)--O (B3U)--O (AU)--O Eigenvalues -- -0.45498 -0.45143 -0.36922 -0.31770 -0.31253 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 -0.10573 0.24934 0.00000 4 2PY 0.23645 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.09578 0.23684 0.00000 8 3PY 0.18297 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 -0.10573 0.24934 0.00000 13 2PY -0.23645 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 -0.09578 0.23684 0.00000 17 3PY -0.18297 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S -0.00191 0.00000 0.00000 0.00000 0.00000 20 2S 0.00033 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.14361 -0.01604 -0.01241 0.21641 22 2PY 0.18642 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.12646 0.00000 0.00000 0.00000 0.00000 24 3S 0.00098 0.00000 0.00000 0.00000 0.00000 25 3PX 0.00000 0.12242 -0.01349 -0.01626 0.20990 26 3PY 0.09847 0.00000 0.00000 0.00000 0.00000 27 3PZ -0.05721 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00191 0.00000 0.00000 0.00000 0.00000 29 2S -0.00033 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 -0.14361 -0.01604 -0.01241 -0.21641 31 2PY 0.18642 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.12646 0.00000 0.00000 0.00000 0.00000 33 3S -0.00098 0.00000 0.00000 0.00000 0.00000 34 3PX 0.00000 -0.12242 -0.01349 -0.01626 -0.20990 35 3PY 0.09847 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.05721 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00192 0.00000 0.00000 0.00000 0.00000 38 2S -0.00167 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.20118 -0.07885 -0.19688 0.13701 40 2PY -0.11911 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.02544 0.00000 0.00000 0.00000 0.00000 42 3S -0.01668 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.16565 -0.07591 -0.19452 0.14386 44 3PY -0.09536 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.01022 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.00192 0.00000 0.00000 0.00000 0.00000 47 2S 0.00167 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.20118 -0.07885 -0.19688 -0.13701 49 2PY -0.11911 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.02544 0.00000 0.00000 0.00000 0.00000 51 3S 0.01668 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.16565 -0.07591 -0.19452 -0.14386 53 3PY -0.09536 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.01022 0.00000 0.00000 0.00000 0.00000 55 7 C 1S -0.00192 0.00000 0.00000 0.00000 0.00000 56 2S 0.00167 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.20118 -0.07885 -0.19688 -0.13701 58 2PY 0.11911 0.00000 0.00000 0.00000 0.00000 59 2PZ -0.02544 0.00000 0.00000 0.00000 0.00000 60 3S 0.01668 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.16565 -0.07591 -0.19452 -0.14386 62 3PY 0.09536 0.00000 0.00000 0.00000 0.00000 63 3PZ -0.01022 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00192 0.00000 0.00000 0.00000 0.00000 65 2S -0.00167 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 -0.20118 -0.07885 -0.19688 0.13701 67 2PY 0.11911 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.02544 0.00000 0.00000 0.00000 0.00000 69 3S -0.01668 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 -0.16565 -0.07591 -0.19452 0.14386 71 3PY 0.09536 0.00000 0.00000 0.00000 0.00000 72 3PZ 0.01022 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00191 0.00000 0.00000 0.00000 0.00000 74 2S -0.00033 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.14361 -0.01604 -0.01241 -0.21641 76 2PY -0.18642 0.00000 0.00000 0.00000 0.00000 77 2PZ -0.12646 0.00000 0.00000 0.00000 0.00000 78 3S -0.00098 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.12242 -0.01349 -0.01626 -0.20990 80 3PY -0.09847 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.05721 0.00000 0.00000 0.00000 0.00000 82 10 C 1S -0.00191 0.00000 0.00000 0.00000 0.00000 83 2S 0.00033 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.14361 -0.01604 -0.01241 0.21641 85 2PY -0.18642 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.12646 0.00000 0.00000 0.00000 0.00000 87 3S 0.00098 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 -0.12242 -0.01349 -0.01626 0.20990 89 3PY -0.09847 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.05721 0.00000 0.00000 0.00000 0.00000 91 11 C 1S 0.00033 0.00000 0.00000 0.00000 0.00000 92 2S -0.00474 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.03068 0.23312 -0.02217 0.06385 94 2PY 0.00709 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.08617 0.00000 0.00000 0.00000 0.00000 96 3S 0.03071 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.01847 0.22045 -0.02024 0.06092 98 3PY -0.01027 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.08959 0.00000 0.00000 0.00000 0.00000 100 12 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 101 2S 0.00474 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 -0.03068 0.23312 -0.02217 -0.06385 103 2PY 0.00709 0.00000 0.00000 0.00000 0.00000 104 2PZ -0.08617 0.00000 0.00000 0.00000 0.00000 105 3S -0.03071 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 -0.01847 0.22045 -0.02024 -0.06092 107 3PY -0.01027 0.00000 0.00000 0.00000 0.00000 108 3PZ -0.08959 0.00000 0.00000 0.00000 0.00000 109 13 C 1S 0.00033 0.00000 0.00000 0.00000 0.00000 110 2S -0.00474 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 -0.03068 0.23312 -0.02217 0.06385 112 2PY -0.00709 0.00000 0.00000 0.00000 0.00000 113 2PZ -0.08617 0.00000 0.00000 0.00000 0.00000 114 3S 0.03071 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 -0.01847 0.22045 -0.02024 0.06092 116 3PY 0.01027 0.00000 0.00000 0.00000 0.00000 117 3PZ -0.08959 0.00000 0.00000 0.00000 0.00000 118 14 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 119 2S 0.00474 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.03068 0.23312 -0.02217 -0.06385 121 2PY -0.00709 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.08617 0.00000 0.00000 0.00000 0.00000 123 3S -0.03071 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.01847 0.22045 -0.02024 -0.06092 125 3PY 0.01027 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.08959 0.00000 0.00000 0.00000 0.00000 127 15 H 1S -0.08844 0.00000 0.00000 0.00000 0.00000 128 2S -0.07120 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.08844 0.00000 0.00000 0.00000 0.00000 130 2S 0.07120 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.08844 0.00000 0.00000 0.00000 0.00000 132 2S 0.07120 0.00000 0.00000 0.00000 0.00000 133 18 H 1S -0.08844 0.00000 0.00000 0.00000 0.00000 134 2S -0.07120 0.00000 0.00000 0.00000 0.00000 135 19 H 1S -0.06178 0.00000 0.00000 0.00000 0.00000 136 2S -0.04338 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.06178 0.00000 0.00000 0.00000 0.00000 138 2S 0.04338 0.00000 0.00000 0.00000 0.00000 139 21 H 1S -0.06178 0.00000 0.00000 0.00000 0.00000 140 2S -0.04338 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.06178 0.00000 0.00000 0.00000 0.00000 142 2S 0.04338 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (B2G)--O (B1G)--V (B2G)--V (AU)--V (B3U)--V Eigenvalues -- -0.27556 0.03574 0.14560 0.16423 0.23291 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 0.13322 0.00000 0.23732 0.00000 -0.17446 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.11960 0.00000 0.45604 0.00000 -0.36401 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2PX -0.13322 0.00000 -0.23732 0.00000 -0.17446 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.00000 0.00000 0.00000 0.00000 0.00000 16 3PX -0.11960 0.00000 -0.45604 0.00000 -0.36401 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX -0.14031 0.16534 -0.02516 0.02029 0.22833 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PX -0.14980 0.23526 -0.03015 0.03161 0.48982 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX -0.14031 -0.16534 -0.02516 -0.02029 0.22833 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PX -0.14980 -0.23526 -0.03015 -0.03161 0.48982 35 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX -0.10391 -0.13749 0.20552 -0.16294 -0.08024 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX -0.10636 -0.20268 0.39011 -0.27751 -0.22214 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 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 -0.10391 0.13749 0.20552 0.16294 -0.08024 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 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX -0.10636 0.20268 0.39011 0.27751 -0.22214 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.10391 -0.13749 -0.20552 0.16294 -0.08024 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.10636 -0.20268 -0.39011 0.27751 -0.22214 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.10391 0.13749 -0.20552 -0.16294 -0.08024 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PX 0.10636 0.20268 -0.39011 -0.27751 -0.22214 71 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.14031 0.16534 0.02516 -0.02029 0.22833 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.14980 0.23526 0.03015 -0.03161 0.48982 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.14031 -0.16534 0.02516 0.02029 0.22833 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.14980 -0.23526 0.03015 0.03161 0.48982 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.18987 0.14486 0.02697 0.21006 -0.07748 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.20399 0.21398 0.03456 0.40147 -0.14800 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.18987 -0.14486 0.02697 -0.21006 -0.07748 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.20399 -0.21398 0.03456 -0.40147 -0.14800 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX -0.18987 -0.14486 -0.02697 0.21006 -0.07748 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX -0.20399 -0.21398 -0.03456 0.40147 -0.14800 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.18987 0.14486 -0.02697 -0.21006 -0.07748 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX -0.20399 0.21398 -0.03456 -0.40147 -0.14800 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 (AG)--V (B1G)--V (B2U)--V (B1U)--V (AG)--V Eigenvalues -- 0.25534 0.27043 0.27516 0.28037 0.28604 1 1 C 1S 0.02539 0.00000 0.00000 -0.01976 -0.00296 2 2S -0.04117 0.00000 0.00000 0.04255 0.00695 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.04569 0.00000 0.00000 5 2PZ -0.02676 0.00000 0.00000 -0.00919 -0.03898 6 3S 0.00102 0.00000 0.00000 -0.11103 0.12518 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00678 0.00000 0.00000 9 3PZ 0.05083 0.00000 0.00000 0.02881 -0.01589 10 2 C 1S 0.02539 0.00000 0.00000 0.01976 -0.00296 11 2S -0.04117 0.00000 0.00000 -0.04255 0.00695 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.04569 0.00000 0.00000 14 2PZ 0.02676 0.00000 0.00000 -0.00919 0.03898 15 3S 0.00102 0.00000 0.00000 0.11103 0.12518 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00678 0.00000 0.00000 18 3PZ -0.05083 0.00000 0.00000 0.02881 0.01589 19 3 C 1S 0.01166 0.00000 0.01165 0.00330 0.00796 20 2S -0.00053 0.00000 -0.01250 0.01046 -0.00383 21 2PX 0.00000 -0.16262 0.00000 0.00000 0.00000 22 2PY -0.02468 0.00000 0.01163 -0.00707 -0.00220 23 2PZ 0.05484 0.00000 0.00835 -0.00188 -0.02817 24 3S -0.22364 0.00000 -0.17833 -0.17224 -0.15023 25 3PX 0.00000 -0.35914 0.00000 0.00000 0.00000 26 3PY 0.13345 0.00000 0.06843 0.06839 0.05665 27 3PZ 0.11485 0.00000 -0.06950 -0.11147 -0.09899 28 4 C 1S 0.01166 0.00000 -0.01165 0.00330 0.00796 29 2S -0.00053 0.00000 0.01250 0.01046 -0.00383 30 2PX 0.00000 0.16262 0.00000 0.00000 0.00000 31 2PY 0.02468 0.00000 0.01163 0.00707 0.00220 32 2PZ 0.05484 0.00000 -0.00835 -0.00188 -0.02817 33 3S -0.22364 0.00000 0.17833 -0.17224 -0.15023 34 3PX 0.00000 0.35914 0.00000 0.00000 0.00000 35 3PY -0.13345 0.00000 0.06843 -0.06839 -0.05665 36 3PZ 0.11485 0.00000 0.06950 -0.11147 -0.09899 37 5 C 1S 0.03826 0.00000 0.04011 -0.00080 -0.01927 38 2S -0.01860 0.00000 -0.01863 0.00520 0.01936 39 2PX 0.00000 0.06477 0.00000 0.00000 0.00000 40 2PY -0.11283 0.00000 -0.12839 -0.03294 0.01286 41 2PZ 0.04336 0.00000 0.06851 -0.00956 -0.02475 42 3S -0.70342 0.00000 -0.68563 -0.00123 0.25407 43 3PX 0.00000 0.16266 0.00000 0.00000 0.00000 44 3PY -0.36377 0.00000 -0.44958 -0.18931 0.03104 45 3PZ 0.24230 0.00000 0.26610 0.04524 -0.08624 46 6 C 1S 0.03826 0.00000 -0.04011 -0.00080 -0.01927 47 2S -0.01860 0.00000 0.01863 0.00520 0.01936 48 2PX 0.00000 -0.06477 0.00000 0.00000 0.00000 49 2PY 0.11283 0.00000 -0.12839 0.03294 -0.01286 50 2PZ 0.04336 0.00000 -0.06851 -0.00956 -0.02475 51 3S -0.70342 0.00000 0.68563 -0.00123 0.25407 52 3PX 0.00000 -0.16266 0.00000 0.00000 0.00000 53 3PY 0.36377 0.00000 -0.44958 0.18931 -0.03104 54 3PZ 0.24230 0.00000 -0.26610 0.04524 -0.08624 55 7 C 1S 0.03826 0.00000 0.04011 0.00080 -0.01927 56 2S -0.01860 0.00000 -0.01863 -0.00520 0.01936 57 2PX 0.00000 0.06477 0.00000 0.00000 0.00000 58 2PY -0.11283 0.00000 -0.12839 0.03294 0.01286 59 2PZ -0.04336 0.00000 -0.06851 -0.00956 0.02475 60 3S -0.70342 0.00000 -0.68563 0.00123 0.25407 61 3PX 0.00000 0.16266 0.00000 0.00000 0.00000 62 3PY -0.36377 0.00000 -0.44958 0.18931 0.03104 63 3PZ -0.24230 0.00000 -0.26610 0.04524 0.08624 64 8 C 1S 0.03826 0.00000 -0.04011 0.00080 -0.01927 65 2S -0.01860 0.00000 0.01863 -0.00520 0.01936 66 2PX 0.00000 -0.06477 0.00000 0.00000 0.00000 67 2PY 0.11283 0.00000 -0.12839 -0.03294 -0.01286 68 2PZ -0.04336 0.00000 0.06851 -0.00956 0.02475 69 3S -0.70342 0.00000 0.68563 0.00123 0.25407 70 3PX 0.00000 -0.16266 0.00000 0.00000 0.00000 71 3PY 0.36377 0.00000 -0.44958 -0.18931 -0.03104 72 3PZ -0.24230 0.00000 0.26610 0.04524 0.08624 73 9 C 1S 0.01166 0.00000 0.01165 -0.00330 0.00796 74 2S -0.00053 0.00000 -0.01250 -0.01046 -0.00383 75 2PX 0.00000 -0.16262 0.00000 0.00000 0.00000 76 2PY -0.02468 0.00000 0.01163 0.00707 -0.00220 77 2PZ -0.05484 0.00000 -0.00835 -0.00188 0.02817 78 3S -0.22364 0.00000 -0.17833 0.17224 -0.15023 79 3PX 0.00000 -0.35914 0.00000 0.00000 0.00000 80 3PY 0.13345 0.00000 0.06843 -0.06839 0.05665 81 3PZ -0.11485 0.00000 0.06950 -0.11147 0.09899 82 10 C 1S 0.01166 0.00000 -0.01165 -0.00330 0.00796 83 2S -0.00053 0.00000 0.01250 -0.01046 -0.00383 84 2PX 0.00000 0.16262 0.00000 0.00000 0.00000 85 2PY 0.02468 0.00000 0.01163 -0.00707 0.00220 86 2PZ -0.05484 0.00000 0.00835 -0.00188 0.02817 87 3S -0.22364 0.00000 0.17833 0.17224 -0.15023 88 3PX 0.00000 0.35914 0.00000 0.00000 0.00000 89 3PY -0.13345 0.00000 0.06843 0.06839 -0.05665 90 3PZ -0.11485 0.00000 -0.06950 -0.11147 0.09899 91 11 C 1S -0.00378 0.00000 -0.00228 0.04174 0.04202 92 2S 0.00709 0.00000 0.01219 -0.02319 -0.02233 93 2PX 0.00000 0.20631 0.00000 0.00000 0.00000 94 2PY -0.00260 0.00000 0.01384 -0.08624 -0.08652 95 2PZ 0.07525 0.00000 0.03667 0.10806 0.10293 96 3S -0.00754 0.00000 -0.08668 -0.78121 -0.76646 97 3PX 0.00000 0.52983 0.00000 0.00000 0.00000 98 3PY -0.03002 0.00000 0.06638 -0.36318 -0.35314 99 3PZ 0.25887 0.00000 0.12094 0.38049 0.35182 100 12 C 1S -0.00378 0.00000 0.00228 0.04174 0.04202 101 2S 0.00709 0.00000 -0.01219 -0.02319 -0.02233 102 2PX 0.00000 -0.20631 0.00000 0.00000 0.00000 103 2PY 0.00260 0.00000 0.01384 0.08624 0.08652 104 2PZ 0.07525 0.00000 -0.03667 0.10806 0.10293 105 3S -0.00754 0.00000 0.08668 -0.78121 -0.76646 106 3PX 0.00000 -0.52983 0.00000 0.00000 0.00000 107 3PY 0.03002 0.00000 0.06638 0.36318 0.35314 108 3PZ 0.25887 0.00000 -0.12094 0.38049 0.35182 109 13 C 1S -0.00378 0.00000 0.00228 -0.04174 0.04202 110 2S 0.00709 0.00000 -0.01219 0.02319 -0.02233 111 2PX 0.00000 -0.20631 0.00000 0.00000 0.00000 112 2PY 0.00260 0.00000 0.01384 -0.08624 0.08652 113 2PZ -0.07525 0.00000 0.03667 0.10806 -0.10293 114 3S -0.00754 0.00000 0.08668 0.78121 -0.76646 115 3PX 0.00000 -0.52983 0.00000 0.00000 0.00000 116 3PY 0.03002 0.00000 0.06638 -0.36318 0.35314 117 3PZ -0.25887 0.00000 0.12094 0.38049 -0.35182 118 14 C 1S -0.00378 0.00000 -0.00228 -0.04174 0.04202 119 2S 0.00709 0.00000 0.01219 0.02319 -0.02233 120 2PX 0.00000 0.20631 0.00000 0.00000 0.00000 121 2PY -0.00260 0.00000 0.01384 0.08624 -0.08652 122 2PZ -0.07525 0.00000 -0.03667 0.10806 -0.10293 123 3S -0.00754 0.00000 -0.08668 0.78121 -0.76646 124 3PX 0.00000 0.52983 0.00000 0.00000 0.00000 125 3PY -0.03002 0.00000 0.06638 0.36318 -0.35314 126 3PZ -0.25887 0.00000 -0.12094 0.38049 -0.35182 127 15 H 1S 0.03300 0.00000 0.01554 -0.00991 -0.01309 128 2S 0.91771 0.00000 1.01932 0.16686 -0.24856 129 16 H 1S 0.03300 0.00000 -0.01554 -0.00991 -0.01309 130 2S 0.91771 0.00000 -1.01932 0.16686 -0.24856 131 17 H 1S 0.03300 0.00000 0.01554 0.00991 -0.01309 132 2S 0.91771 0.00000 1.01932 -0.16686 -0.24856 133 18 H 1S 0.03300 0.00000 -0.01554 0.00991 -0.01309 134 2S 0.91771 0.00000 -1.01932 -0.16686 -0.24856 135 19 H 1S 0.00497 0.00000 -0.02051 0.01913 0.01813 136 2S 0.30104 0.00000 0.06553 1.05414 1.01803 137 20 H 1S 0.00497 0.00000 0.02051 0.01913 0.01813 138 2S 0.30104 0.00000 -0.06553 1.05414 1.01803 139 21 H 1S 0.00497 0.00000 0.02051 -0.01913 0.01813 140 2S 0.30104 0.00000 -0.06553 -1.05414 1.01803 141 22 H 1S 0.00497 0.00000 -0.02051 -0.01913 0.01813 142 2S 0.30104 0.00000 0.06553 -1.05414 1.01803 56 57 58 59 60 (B3G)--V (B2U)--V (B1U)--V (B3G)--V (AU)--V Eigenvalues -- 0.29744 0.31815 0.32460 0.33838 0.34547 1 1 C 1S 0.00000 0.00000 0.00900 0.00000 0.00000 2 2S 0.00000 0.00000 0.01914 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00623 -0.01561 0.00000 -0.00414 0.00000 5 2PZ 0.00000 0.00000 0.03153 0.00000 0.00000 6 3S 0.00000 0.00000 -0.68659 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.73910 -0.06190 0.00000 -0.30674 0.00000 9 3PZ 0.00000 0.00000 0.28614 0.00000 0.00000 10 2 C 1S 0.00000 0.00000 -0.00900 0.00000 0.00000 11 2S 0.00000 0.00000 -0.01914 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00623 -0.01561 0.00000 0.00414 0.00000 14 2PZ 0.00000 0.00000 0.03153 0.00000 0.00000 15 3S 0.00000 0.00000 0.68659 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.73910 -0.06190 0.00000 0.30674 0.00000 18 3PZ 0.00000 0.00000 0.28614 0.00000 0.00000 19 3 C 1S -0.00600 -0.02029 -0.00616 0.00787 0.00000 20 2S 0.05359 0.04168 0.03901 0.00151 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 -0.20064 22 2PY 0.01389 -0.03739 0.02285 0.05211 0.00000 23 2PZ -0.01747 -0.03498 0.04747 0.06537 0.00000 24 3S -0.79307 -0.00710 -0.33920 -0.39827 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 -0.42249 26 3PY 0.18110 0.18611 -0.01921 -0.33291 0.00000 27 3PZ -0.33372 0.09111 -0.27678 -0.53806 0.00000 28 4 C 1S 0.00600 0.02029 -0.00616 -0.00787 0.00000 29 2S -0.05359 -0.04168 0.03901 -0.00151 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.20064 31 2PY 0.01389 -0.03739 -0.02285 0.05211 0.00000 32 2PZ 0.01747 0.03498 0.04747 -0.06537 0.00000 33 3S 0.79307 0.00710 -0.33920 0.39827 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.42249 35 3PY 0.18110 0.18611 0.01921 -0.33291 0.00000 36 3PZ 0.33372 -0.09111 -0.27678 0.53806 0.00000 37 5 C 1S 0.04750 0.00085 0.05784 0.03326 0.00000 38 2S -0.06091 0.00249 -0.07388 -0.05950 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.16763 40 2PY -0.03752 0.01311 -0.08457 -0.08494 0.00000 41 2PZ -0.00266 0.03018 0.03528 0.02575 0.00000 42 3S -0.49039 -0.11183 -0.57916 0.01565 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.47485 44 3PY -0.60033 0.07652 -0.88321 -0.93379 0.00000 45 3PZ -0.06253 0.02150 0.22621 0.22662 0.00000 46 6 C 1S -0.04750 -0.00085 0.05784 -0.03326 0.00000 47 2S 0.06091 -0.00249 -0.07388 0.05950 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.16763 49 2PY -0.03752 0.01311 0.08457 -0.08494 0.00000 50 2PZ 0.00266 -0.03018 0.03528 -0.02575 0.00000 51 3S 0.49039 0.11183 -0.57916 -0.01565 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.47485 53 3PY -0.60033 0.07652 0.88321 -0.93379 0.00000 54 3PZ 0.06253 -0.02150 0.22621 -0.22662 0.00000 55 7 C 1S -0.04750 0.00085 -0.05784 -0.03326 0.00000 56 2S 0.06091 0.00249 0.07388 0.05950 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.16763 58 2PY 0.03752 0.01311 0.08457 0.08494 0.00000 59 2PZ -0.00266 -0.03018 0.03528 0.02575 0.00000 60 3S 0.49039 -0.11183 0.57916 -0.01565 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.47485 62 3PY 0.60033 0.07652 0.88321 0.93379 0.00000 63 3PZ -0.06253 -0.02150 0.22621 0.22662 0.00000 64 8 C 1S 0.04750 -0.00085 -0.05784 0.03326 0.00000 65 2S -0.06091 -0.00249 0.07388 -0.05950 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.16763 67 2PY 0.03752 0.01311 -0.08457 0.08494 0.00000 68 2PZ 0.00266 0.03018 0.03528 -0.02575 0.00000 69 3S -0.49039 0.11183 0.57916 0.01565 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.47485 71 3PY 0.60033 0.07652 -0.88321 0.93379 0.00000 72 3PZ 0.06253 0.02150 0.22621 -0.22662 0.00000 73 9 C 1S 0.00600 -0.02029 0.00616 -0.00787 0.00000 74 2S -0.05359 0.04168 -0.03901 -0.00151 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.20064 76 2PY -0.01389 -0.03739 -0.02285 -0.05211 0.00000 77 2PZ -0.01747 0.03498 0.04747 0.06537 0.00000 78 3S 0.79307 -0.00710 0.33920 0.39827 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.42249 80 3PY -0.18110 0.18611 0.01921 0.33291 0.00000 81 3PZ -0.33372 -0.09111 -0.27678 -0.53806 0.00000 82 10 C 1S -0.00600 0.02029 0.00616 0.00787 0.00000 83 2S 0.05359 -0.04168 -0.03901 0.00151 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.20064 85 2PY -0.01389 -0.03739 0.02285 -0.05211 0.00000 86 2PZ 0.01747 -0.03498 0.04747 -0.06537 0.00000 87 3S -0.79307 0.00710 0.33920 -0.39827 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.42249 89 3PY -0.18110 0.18611 -0.01921 0.33291 0.00000 90 3PZ 0.33372 0.09111 -0.27678 0.53806 0.00000 91 11 C 1S 0.05421 0.05926 -0.00641 -0.02753 0.00000 92 2S -0.06560 -0.07680 0.00605 0.05882 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.12992 94 2PY -0.03141 -0.06077 -0.01968 0.04528 0.00000 95 2PZ 0.03239 0.06088 -0.01611 -0.05159 0.00000 96 3S -0.68427 -0.51971 0.01894 -0.16999 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.40448 98 3PY -0.15935 -0.45332 0.03324 0.50513 0.00000 99 3PZ 0.52903 0.75764 -0.04351 -0.69700 0.00000 100 12 C 1S -0.05421 -0.05926 -0.00641 0.02753 0.00000 101 2S 0.06560 0.07680 0.00605 -0.05882 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 -0.12992 103 2PY -0.03141 -0.06077 0.01968 0.04528 0.00000 104 2PZ -0.03239 -0.06088 -0.01611 0.05159 0.00000 105 3S 0.68427 0.51971 0.01894 0.16999 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 -0.40448 107 3PY -0.15935 -0.45332 -0.03324 0.50513 0.00000 108 3PZ -0.52903 -0.75764 -0.04351 0.69700 0.00000 109 13 C 1S 0.05421 -0.05926 0.00641 -0.02753 0.00000 110 2S -0.06560 0.07680 -0.00605 0.05882 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.12992 112 2PY 0.03141 -0.06077 -0.01968 -0.04528 0.00000 113 2PZ -0.03239 0.06088 -0.01611 0.05159 0.00000 114 3S -0.68427 0.51971 -0.01894 -0.16999 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.40448 116 3PY 0.15935 -0.45332 0.03324 -0.50513 0.00000 117 3PZ -0.52903 0.75764 -0.04351 0.69700 0.00000 118 14 C 1S -0.05421 0.05926 0.00641 0.02753 0.00000 119 2S 0.06560 -0.07680 -0.00605 -0.05882 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.12992 121 2PY 0.03141 -0.06077 0.01968 -0.04528 0.00000 122 2PZ 0.03239 -0.06088 -0.01611 -0.05159 0.00000 123 3S 0.68427 -0.51971 -0.01894 0.16999 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 -0.40448 125 3PY 0.15935 -0.45332 -0.03324 -0.50513 0.00000 126 3PZ 0.52903 -0.75764 -0.04351 -0.69700 0.00000 127 15 H 1S -0.00881 -0.02443 0.01081 0.01296 0.00000 128 2S 0.72088 -0.04143 1.24493 1.02912 0.00000 129 16 H 1S 0.00881 0.02443 0.01081 -0.01296 0.00000 130 2S -0.72088 0.04143 1.24493 -1.02912 0.00000 131 17 H 1S 0.00881 -0.02443 -0.01081 -0.01296 0.00000 132 2S -0.72088 -0.04143 -1.24493 -1.02912 0.00000 133 18 H 1S -0.00881 0.02443 -0.01081 0.01296 0.00000 134 2S 0.72088 0.04143 -1.24493 1.02912 0.00000 135 19 H 1S -0.00461 0.01290 -0.02745 -0.02053 0.00000 136 2S 0.86960 1.24232 -0.10448 -0.90316 0.00000 137 20 H 1S 0.00461 -0.01290 -0.02745 0.02053 0.00000 138 2S -0.86960 -1.24232 -0.10448 0.90316 0.00000 139 21 H 1S -0.00461 -0.01290 0.02745 -0.02053 0.00000 140 2S 0.86960 -1.24232 0.10448 -0.90316 0.00000 141 22 H 1S 0.00461 0.01290 0.02745 0.02053 0.00000 142 2S -0.86960 1.24232 0.10448 0.90316 0.00000 61 62 63 64 65 (B1U)--V (AG)--V (B2U)--V (B3G)--V (B2G)--V Eigenvalues -- 0.36757 0.41435 0.42106 0.44703 0.46652 1 1 C 1S -0.02982 -0.01079 0.00000 0.00000 0.00000 2 2S 0.00522 -0.00632 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.31662 4 2PY 0.00000 0.00000 -0.19082 0.17500 0.00000 5 2PZ 0.09231 -0.01741 0.00000 0.00000 0.00000 6 3S 0.79508 0.39752 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.89753 8 3PY 0.00000 0.00000 -0.89816 0.67585 0.00000 9 3PZ -0.20452 0.02185 0.00000 0.00000 0.00000 10 2 C 1S 0.02982 -0.01079 0.00000 0.00000 0.00000 11 2S -0.00522 -0.00632 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 -0.31662 13 2PY 0.00000 0.00000 -0.19082 -0.17500 0.00000 14 2PZ 0.09231 0.01741 0.00000 0.00000 0.00000 15 3S -0.79508 0.39752 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 -0.89753 17 3PY 0.00000 0.00000 -0.89816 -0.67585 0.00000 18 3PZ -0.20452 -0.02185 0.00000 0.00000 0.00000 19 3 C 1S 0.02863 -0.06491 -0.05713 -0.00601 0.00000 20 2S -0.02011 0.04629 0.05267 0.00027 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.19528 22 2PY -0.03282 0.06134 -0.08828 -0.00292 0.00000 23 2PZ 0.15910 -0.13674 0.03558 -0.00216 0.00000 24 3S -0.26755 1.05677 1.15528 0.41230 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.59232 26 3PY 0.14168 0.29657 -0.35685 0.08726 0.00000 27 3PZ 0.76324 -0.63769 0.24807 0.13094 0.00000 28 4 C 1S 0.02863 -0.06491 0.05713 0.00601 0.00000 29 2S -0.02011 0.04629 -0.05267 -0.00027 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.19528 31 2PY 0.03282 -0.06134 -0.08828 -0.00292 0.00000 32 2PZ 0.15910 -0.13674 -0.03558 0.00216 0.00000 33 3S -0.26755 1.05677 -1.15528 -0.41230 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.59232 35 3PY -0.14168 -0.29657 -0.35685 0.08726 0.00000 36 3PZ 0.76324 -0.63769 -0.24807 -0.13094 0.00000 37 5 C 1S -0.04375 0.03314 -0.00002 -0.04228 0.00000 38 2S 0.07029 -0.01516 0.03803 0.04927 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.13242 40 2PY -0.05486 0.01580 -0.06447 -0.09743 0.00000 41 2PZ 0.10345 0.09042 -0.05864 0.09480 0.00000 42 3S 0.28730 -0.68063 -0.23212 0.64051 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.41334 44 3PY 0.18894 0.02607 0.04239 -0.20359 0.00000 45 3PZ 0.50631 0.43371 0.11043 1.10885 0.00000 46 6 C 1S -0.04375 0.03314 0.00002 0.04228 0.00000 47 2S 0.07029 -0.01516 -0.03803 -0.04927 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.13242 49 2PY 0.05486 -0.01580 -0.06447 -0.09743 0.00000 50 2PZ 0.10345 0.09042 0.05864 -0.09480 0.00000 51 3S 0.28730 -0.68063 0.23212 -0.64051 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.41334 53 3PY -0.18894 -0.02607 0.04239 -0.20359 0.00000 54 3PZ 0.50631 0.43371 -0.11043 -1.10885 0.00000 55 7 C 1S 0.04375 0.03314 -0.00002 0.04228 0.00000 56 2S -0.07029 -0.01516 0.03803 -0.04927 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.13242 58 2PY 0.05486 0.01580 -0.06447 0.09743 0.00000 59 2PZ 0.10345 -0.09042 0.05864 0.09480 0.00000 60 3S -0.28730 -0.68063 -0.23212 -0.64051 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.41334 62 3PY -0.18894 0.02607 0.04239 0.20359 0.00000 63 3PZ 0.50631 -0.43371 -0.11043 1.10885 0.00000 64 8 C 1S 0.04375 0.03314 0.00002 -0.04228 0.00000 65 2S -0.07029 -0.01516 -0.03803 0.04927 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.13242 67 2PY -0.05486 -0.01580 -0.06447 0.09743 0.00000 68 2PZ 0.10345 -0.09042 -0.05864 -0.09480 0.00000 69 3S -0.28730 -0.68063 0.23212 0.64051 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.41334 71 3PY 0.18894 -0.02607 0.04239 0.20359 0.00000 72 3PZ 0.50631 -0.43371 0.11043 -1.10885 0.00000 73 9 C 1S -0.02863 -0.06491 -0.05713 0.00601 0.00000 74 2S 0.02011 0.04629 0.05267 -0.00027 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.19528 76 2PY 0.03282 0.06134 -0.08828 0.00292 0.00000 77 2PZ 0.15910 0.13674 -0.03558 -0.00216 0.00000 78 3S 0.26755 1.05677 1.15528 -0.41230 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 -0.59232 80 3PY -0.14168 0.29657 -0.35685 -0.08726 0.00000 81 3PZ 0.76324 0.63769 -0.24807 0.13094 0.00000 82 10 C 1S -0.02863 -0.06491 0.05713 -0.00601 0.00000 83 2S 0.02011 0.04629 -0.05267 0.00027 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.19528 85 2PY -0.03282 -0.06134 -0.08828 0.00292 0.00000 86 2PZ 0.15910 0.13674 0.03558 0.00216 0.00000 87 3S 0.26755 1.05677 -1.15528 0.41230 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.59232 89 3PY 0.14168 -0.29657 -0.35685 -0.08726 0.00000 90 3PZ 0.76324 0.63769 0.24807 -0.13094 0.00000 91 11 C 1S -0.04266 0.04489 -0.02914 -0.03833 0.00000 92 2S 0.03697 -0.02768 0.01278 0.03268 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.03490 94 2PY 0.08008 -0.05393 -0.09197 -0.04331 0.00000 95 2PZ 0.12541 -0.09262 -0.03658 0.09361 0.00000 96 3S 0.69486 -0.82940 0.91533 0.98357 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.12908 98 3PY 0.24571 -0.39595 -0.91414 -1.03105 0.00000 99 3PZ 0.50571 -0.48859 -0.31605 0.32511 0.00000 100 12 C 1S -0.04266 0.04489 0.02914 0.03833 0.00000 101 2S 0.03697 -0.02768 -0.01278 -0.03268 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 -0.03490 103 2PY -0.08008 0.05393 -0.09197 -0.04331 0.00000 104 2PZ 0.12541 -0.09262 0.03658 -0.09361 0.00000 105 3S 0.69486 -0.82940 -0.91533 -0.98357 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 -0.12908 107 3PY -0.24571 0.39595 -0.91414 -1.03105 0.00000 108 3PZ 0.50571 -0.48859 0.31605 -0.32511 0.00000 109 13 C 1S 0.04266 0.04489 0.02914 -0.03833 0.00000 110 2S -0.03697 -0.02768 -0.01278 0.03268 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.03490 112 2PY 0.08008 0.05393 -0.09197 0.04331 0.00000 113 2PZ 0.12541 0.09262 -0.03658 -0.09361 0.00000 114 3S -0.69486 -0.82940 -0.91533 0.98357 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.12908 116 3PY 0.24571 0.39595 -0.91414 1.03105 0.00000 117 3PZ 0.50571 0.48859 -0.31605 -0.32511 0.00000 118 14 C 1S 0.04266 0.04489 -0.02914 0.03833 0.00000 119 2S -0.03697 -0.02768 0.01278 -0.03268 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.03490 121 2PY -0.08008 -0.05393 -0.09197 0.04331 0.00000 122 2PZ 0.12541 0.09262 0.03658 0.09361 0.00000 123 3S -0.69486 -0.82940 0.91533 -0.98357 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.12908 125 3PY -0.24571 -0.39595 -0.91414 1.03105 0.00000 126 3PZ 0.50571 0.48859 0.31605 0.32511 0.00000 127 15 H 1S 0.02564 -0.06993 0.02703 0.02152 0.00000 128 2S 0.05383 0.38495 0.14883 0.54045 0.00000 129 16 H 1S 0.02564 -0.06993 -0.02703 -0.02152 0.00000 130 2S 0.05383 0.38495 -0.14883 -0.54045 0.00000 131 17 H 1S -0.02564 -0.06993 0.02703 -0.02152 0.00000 132 2S -0.05383 0.38495 0.14883 -0.54045 0.00000 133 18 H 1S -0.02564 -0.06993 -0.02703 0.02152 0.00000 134 2S -0.05383 0.38495 -0.14883 0.54045 0.00000 135 19 H 1S 0.05222 -0.06308 0.05417 0.01128 0.00000 136 2S 0.05959 0.07058 0.01203 0.51537 0.00000 137 20 H 1S 0.05222 -0.06308 -0.05417 -0.01128 0.00000 138 2S 0.05959 0.07058 -0.01203 -0.51537 0.00000 139 21 H 1S -0.05222 -0.06308 -0.05417 0.01128 0.00000 140 2S -0.05959 0.07058 -0.01203 0.51537 0.00000 141 22 H 1S -0.05222 -0.06308 0.05417 -0.01128 0.00000 142 2S -0.05959 0.07058 0.01203 -0.51537 0.00000 66 67 68 69 70 (B1U)--V (B2U)--V (AG)--V (B3G)--V (AG)--V Eigenvalues -- 0.48476 0.50138 0.50986 0.54589 0.58153 1 1 C 1S -0.06718 0.00000 0.05981 0.00000 -0.06996 2 2S 0.10001 0.00000 -0.02591 0.00000 -0.03583 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.02906 0.00000 -0.04400 0.00000 5 2PZ 0.02827 0.00000 -0.07985 0.00000 0.13878 6 3S 0.27236 0.00000 -1.09454 0.00000 3.21681 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.23485 0.00000 0.07117 0.00000 9 3PZ 1.81206 0.00000 -0.22445 0.00000 1.70239 10 2 C 1S 0.06718 0.00000 0.05981 0.00000 -0.06996 11 2S -0.10001 0.00000 -0.02591 0.00000 -0.03583 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.02906 0.00000 0.04400 0.00000 14 2PZ 0.02827 0.00000 0.07985 0.00000 -0.13878 15 3S -0.27236 0.00000 -1.09454 0.00000 3.21681 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -0.23485 0.00000 -0.07117 0.00000 18 3PZ 1.81206 0.00000 0.22445 0.00000 -1.70239 19 3 C 1S -0.06538 -0.06412 -0.06019 0.05072 0.03463 20 2S 0.04084 0.03941 0.05397 -0.04034 0.01026 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.02647 0.15412 0.06026 -0.00501 0.08623 23 2PZ -0.06958 0.01162 0.13138 0.12088 0.06992 24 3S 1.46328 1.59580 1.37597 -0.76848 -1.28628 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -1.05871 0.98185 0.50026 0.37970 2.05462 27 3PZ -0.93378 0.50758 1.08509 0.95012 0.56560 28 4 C 1S -0.06538 0.06412 -0.06019 -0.05072 0.03463 29 2S 0.04084 -0.03941 0.05397 0.04034 0.01026 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.02647 0.15412 -0.06026 -0.00501 -0.08623 32 2PZ -0.06958 -0.01162 0.13138 -0.12088 0.06992 33 3S 1.46328 -1.59580 1.37597 0.76848 -1.28628 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 1.05871 0.98185 -0.50026 0.37970 -2.05462 36 3PZ -0.93378 -0.50758 1.08509 -0.95012 0.56560 37 5 C 1S -0.02790 0.05106 0.04093 -0.03918 0.01499 38 2S -0.03284 0.00405 -0.00163 0.06916 0.01251 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00192 0.04874 0.06936 -0.02264 0.03314 41 2PZ 0.09484 0.04433 -0.06756 0.13338 0.07564 42 3S 1.47047 -1.55318 -1.14167 0.08408 -1.21252 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.41970 0.84713 0.98208 0.33372 0.49859 45 3PZ 0.96054 0.66169 0.40695 0.24954 0.42003 46 6 C 1S -0.02790 -0.05106 0.04093 0.03918 0.01499 47 2S -0.03284 -0.00405 -0.00163 -0.06916 0.01251 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00192 0.04874 -0.06936 -0.02264 -0.03314 50 2PZ 0.09484 -0.04433 -0.06756 -0.13338 0.07564 51 3S 1.47047 1.55318 -1.14167 -0.08408 -1.21252 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.41970 0.84713 -0.98208 0.33372 -0.49859 54 3PZ 0.96054 -0.66169 0.40695 -0.24954 0.42003 55 7 C 1S 0.02790 0.05106 0.04093 0.03918 0.01499 56 2S 0.03284 0.00405 -0.00163 -0.06916 0.01251 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00192 0.04874 0.06936 0.02264 0.03314 59 2PZ 0.09484 -0.04433 0.06756 0.13338 -0.07564 60 3S -1.47047 -1.55318 -1.14167 -0.08408 -1.21252 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.41970 0.84713 0.98208 -0.33372 0.49859 63 3PZ 0.96054 -0.66169 -0.40695 0.24954 -0.42003 64 8 C 1S 0.02790 -0.05106 0.04093 -0.03918 0.01499 65 2S 0.03284 -0.00405 -0.00163 0.06916 0.01251 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00192 0.04874 -0.06936 0.02264 -0.03314 68 2PZ 0.09484 0.04433 0.06756 -0.13338 -0.07564 69 3S -1.47047 1.55318 -1.14167 0.08408 -1.21252 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.41970 0.84713 -0.98208 -0.33372 -0.49859 72 3PZ 0.96054 0.66169 -0.40695 -0.24954 -0.42003 73 9 C 1S 0.06538 -0.06412 -0.06019 -0.05072 0.03463 74 2S -0.04084 0.03941 0.05397 0.04034 0.01026 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.02647 0.15412 0.06026 0.00501 0.08623 77 2PZ -0.06958 -0.01162 -0.13138 0.12088 -0.06992 78 3S -1.46328 1.59580 1.37597 0.76848 -1.28628 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 1.05871 0.98185 0.50026 -0.37970 2.05462 81 3PZ -0.93378 -0.50758 -1.08509 0.95012 -0.56560 82 10 C 1S 0.06538 0.06412 -0.06019 0.05072 0.03463 83 2S -0.04084 -0.03941 0.05397 -0.04034 0.01026 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.02647 0.15412 -0.06026 0.00501 -0.08623 86 2PZ -0.06958 0.01162 -0.13138 -0.12088 -0.06992 87 3S -1.46328 -1.59580 1.37597 -0.76848 -1.28628 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -1.05871 0.98185 -0.50026 -0.37970 -2.05462 90 3PZ -0.93378 0.50758 -1.08509 -0.95012 -0.56560 91 11 C 1S 0.02842 0.03194 -0.01423 -0.00484 -0.01695 92 2S 0.01096 -0.06673 -0.00128 0.00806 -0.02778 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.08731 0.02490 0.02398 0.13455 -0.15037 95 2PZ -0.00873 -0.10100 0.05218 0.13313 -0.07448 96 3S -1.03585 0.02589 0.36898 -0.25603 0.81160 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.37425 0.01285 -0.02189 1.12827 0.17800 99 3PZ -0.72181 -0.13426 0.40221 1.12095 0.78623 100 12 C 1S 0.02842 -0.03194 -0.01423 0.00484 -0.01695 101 2S 0.01096 0.06673 -0.00128 -0.00806 -0.02778 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.08731 0.02490 -0.02398 0.13455 0.15037 104 2PZ -0.00873 0.10100 0.05218 -0.13313 -0.07448 105 3S -1.03585 -0.02589 0.36898 0.25603 0.81160 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.37425 0.01285 0.02189 1.12827 -0.17800 108 3PZ -0.72181 0.13426 0.40221 -1.12095 0.78623 109 13 C 1S -0.02842 -0.03194 -0.01423 -0.00484 -0.01695 110 2S -0.01096 0.06673 -0.00128 0.00806 -0.02778 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.08731 0.02490 -0.02398 -0.13455 0.15037 113 2PZ -0.00873 -0.10100 -0.05218 -0.13313 0.07448 114 3S 1.03585 -0.02589 0.36898 -0.25603 0.81160 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.37425 0.01285 0.02189 -1.12827 -0.17800 117 3PZ -0.72181 -0.13426 -0.40221 -1.12095 -0.78623 118 14 C 1S -0.02842 0.03194 -0.01423 0.00484 -0.01695 119 2S -0.01096 -0.06673 -0.00128 -0.00806 -0.02778 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.08731 0.02490 0.02398 -0.13455 -0.15037 122 2PZ -0.00873 0.10100 -0.05218 0.13313 0.07448 123 3S 1.03585 0.02589 0.36898 0.25603 0.81160 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.37425 0.01285 -0.02189 -1.12827 0.17800 126 3PZ -0.72181 0.13426 -0.40221 1.12095 -0.78623 127 15 H 1S 0.03811 -0.09061 0.02254 -0.00963 -0.11592 128 2S 0.35649 0.01120 -0.36493 -0.15809 0.00387 129 16 H 1S 0.03811 0.09061 0.02254 0.00963 -0.11592 130 2S 0.35649 -0.01120 -0.36493 0.15809 0.00387 131 17 H 1S -0.03811 -0.09061 0.02254 0.00963 -0.11592 132 2S -0.35649 0.01120 -0.36493 0.15809 0.00387 133 18 H 1S -0.03811 0.09061 0.02254 -0.00963 -0.11592 134 2S -0.35649 -0.01120 -0.36493 -0.15809 0.00387 135 19 H 1S 0.00365 0.02150 0.01737 -0.06652 -0.04320 136 2S -0.08467 -0.14264 0.23565 0.21953 0.24025 137 20 H 1S 0.00365 -0.02150 0.01737 0.06652 -0.04320 138 2S -0.08467 0.14264 0.23565 -0.21953 0.24025 139 21 H 1S -0.00365 -0.02150 0.01737 -0.06652 -0.04320 140 2S 0.08467 0.14264 0.23565 0.21953 0.24025 141 22 H 1S -0.00365 0.02150 0.01737 0.06652 -0.04320 142 2S 0.08467 -0.14264 0.23565 -0.21953 0.24025 71 72 73 74 75 (B2U)--V (B1U)--V (B3G)--V (B2U)--V (B1U)--V Eigenvalues -- 0.61026 0.61375 0.68469 0.68475 0.77061 1 1 C 1S 0.00000 -0.07473 0.00000 0.00000 -0.12810 2 2S 0.00000 0.00394 0.00000 0.00000 0.04679 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00708 0.00000 0.05145 -0.16742 0.00000 5 2PZ 0.00000 -0.23331 0.00000 0.00000 -0.00838 6 3S 0.00000 2.38253 0.00000 0.00000 4.06039 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.11829 0.00000 0.59656 -1.49175 0.00000 9 3PZ 0.00000 -1.69910 0.00000 0.00000 -1.74374 10 2 C 1S 0.00000 0.07473 0.00000 0.00000 0.12810 11 2S 0.00000 -0.00394 0.00000 0.00000 -0.04679 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY -0.00708 0.00000 -0.05145 -0.16742 0.00000 14 2PZ 0.00000 -0.23331 0.00000 0.00000 -0.00838 15 3S 0.00000 -2.38253 0.00000 0.00000 -4.06039 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY -0.11829 0.00000 -0.59656 -1.49175 0.00000 18 3PZ 0.00000 -1.69910 0.00000 0.00000 -1.74374 19 3 C 1S 0.04104 0.04205 -0.07343 -0.02202 -0.07343 20 2S -0.02728 0.02822 -0.00023 0.04063 0.15475 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.13636 -0.07082 0.11851 -0.13432 -0.04603 23 2PZ 0.04583 -0.03347 -0.08832 0.23311 0.08502 24 3S -0.34517 -1.42619 2.26972 0.60133 1.17253 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 1.25478 -0.88577 0.70168 -0.66018 0.40336 27 3PZ 1.54804 -0.43888 0.20911 1.30021 1.63061 28 4 C 1S -0.04104 0.04205 0.07343 0.02202 -0.07343 29 2S 0.02728 0.02822 0.00023 -0.04063 0.15475 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.13636 0.07082 0.11851 -0.13432 0.04603 32 2PZ -0.04583 -0.03347 0.08832 -0.23311 0.08502 33 3S 0.34517 -1.42619 -2.26972 -0.60133 1.17253 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 1.25478 0.88577 0.70168 -0.66018 -0.40336 36 3PZ -1.54804 -0.43888 -0.20911 -1.30021 1.63061 37 5 C 1S 0.01404 -0.04221 0.01581 -0.00420 0.07865 38 2S 0.05867 0.04589 -0.04994 0.01682 -0.02176 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.03302 -0.15671 0.11818 -0.03501 0.03642 41 2PZ -0.15147 -0.09313 0.16107 -0.01825 -0.10522 42 3S -1.22242 0.87790 -0.13675 0.06852 -2.11446 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.82519 -1.25167 1.07623 0.29894 1.32457 45 3PZ 0.38082 -0.58671 1.49101 -0.21407 -0.71551 46 6 C 1S -0.01404 -0.04221 -0.01581 0.00420 0.07865 47 2S -0.05867 0.04589 0.04994 -0.01682 -0.02176 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.03302 0.15671 0.11818 -0.03501 -0.03642 50 2PZ 0.15147 -0.09313 -0.16107 0.01825 -0.10522 51 3S 1.22242 0.87790 0.13675 -0.06852 -2.11446 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.82519 1.25167 1.07623 0.29894 -1.32457 54 3PZ -0.38082 -0.58671 -1.49101 0.21407 -0.71551 55 7 C 1S 0.01404 0.04221 -0.01581 -0.00420 -0.07865 56 2S 0.05867 -0.04589 0.04994 0.01682 0.02176 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.03302 0.15671 -0.11818 -0.03501 -0.03642 59 2PZ 0.15147 -0.09313 0.16107 0.01825 -0.10522 60 3S -1.22242 -0.87790 0.13675 0.06852 2.11446 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.82519 1.25167 -1.07623 0.29894 -1.32457 63 3PZ -0.38082 -0.58671 1.49101 0.21407 -0.71551 64 8 C 1S -0.01404 0.04221 0.01581 0.00420 -0.07865 65 2S -0.05867 -0.04589 -0.04994 -0.01682 0.02176 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.03302 -0.15671 -0.11818 -0.03501 0.03642 68 2PZ -0.15147 -0.09313 -0.16107 -0.01825 -0.10522 69 3S 1.22242 -0.87790 -0.13675 -0.06852 2.11446 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.82519 -1.25167 -1.07623 0.29894 1.32457 72 3PZ 0.38082 -0.58671 -1.49101 -0.21407 -0.71551 73 9 C 1S 0.04104 -0.04205 0.07343 -0.02202 0.07343 74 2S -0.02728 -0.02822 0.00023 0.04063 -0.15475 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.13636 0.07082 -0.11851 -0.13432 0.04603 77 2PZ -0.04583 -0.03347 -0.08832 -0.23311 0.08502 78 3S -0.34517 1.42619 -2.26972 0.60133 -1.17253 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 1.25478 0.88577 -0.70168 -0.66018 -0.40336 81 3PZ -1.54804 -0.43888 0.20911 -1.30021 1.63061 82 10 C 1S -0.04104 -0.04205 -0.07343 0.02202 0.07343 83 2S 0.02728 -0.02822 -0.00023 -0.04063 -0.15475 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.13636 -0.07082 -0.11851 -0.13432 -0.04603 86 2PZ 0.04583 -0.03347 0.08832 0.23311 0.08502 87 3S 0.34517 1.42619 2.26972 -0.60133 -1.17253 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 1.25478 -0.88577 -0.70168 -0.66018 0.40336 90 3PZ 1.54804 -0.43888 -0.20911 1.30021 1.63061 91 11 C 1S -0.07652 0.00880 0.06990 0.02625 0.00924 92 2S 0.00716 0.01489 -0.08230 -0.00262 0.02719 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.04327 0.06180 0.07762 0.11646 -0.11479 95 2PZ 0.16409 -0.02635 -0.10967 0.04708 -0.10585 96 3S 2.38378 -0.05646 -1.01158 -1.17403 0.63817 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.91297 0.17442 0.44782 1.83664 0.30674 99 3PZ 1.63730 -0.32361 -0.52615 0.53474 0.42525 100 12 C 1S 0.07652 0.00880 -0.06990 -0.02625 0.00924 101 2S -0.00716 0.01489 0.08230 0.00262 0.02719 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.04327 -0.06180 0.07762 0.11646 0.11479 104 2PZ -0.16409 -0.02635 0.10967 -0.04708 -0.10585 105 3S -2.38378 -0.05646 1.01158 1.17403 0.63817 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.91297 -0.17442 0.44782 1.83664 -0.30674 108 3PZ -1.63730 -0.32361 0.52615 -0.53474 0.42525 109 13 C 1S 0.07652 -0.00880 0.06990 -0.02625 -0.00924 110 2S -0.00716 -0.01489 -0.08230 0.00262 -0.02719 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.04327 0.06180 -0.07762 0.11646 -0.11479 113 2PZ 0.16409 -0.02635 0.10967 0.04708 -0.10585 114 3S -2.38378 0.05646 -1.01158 1.17403 -0.63817 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.91297 0.17442 -0.44782 1.83664 0.30674 117 3PZ 1.63730 -0.32361 0.52615 0.53474 0.42525 118 14 C 1S -0.07652 -0.00880 -0.06990 0.02625 -0.00924 119 2S 0.00716 -0.01489 0.08230 -0.00262 -0.02719 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.04327 -0.06180 -0.07762 0.11646 0.11479 122 2PZ -0.16409 -0.02635 -0.10967 -0.04708 -0.10585 123 3S 2.38378 0.05646 1.01158 -1.17403 -0.63817 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.91297 -0.17442 -0.44782 1.83664 -0.30674 126 3PZ -1.63730 -0.32361 -0.52615 -0.53474 0.42525 127 15 H 1S 0.06771 -0.05647 0.04287 0.03204 0.12615 128 2S -0.28242 0.42515 -0.07506 -0.24723 -0.57471 129 16 H 1S -0.06771 -0.05647 -0.04287 -0.03204 0.12615 130 2S 0.28242 0.42515 0.07506 0.24723 -0.57471 131 17 H 1S 0.06771 0.05647 -0.04287 0.03204 -0.12615 132 2S -0.28242 -0.42515 0.07506 -0.24723 0.57471 133 18 H 1S -0.06771 0.05647 0.04287 -0.03204 -0.12615 134 2S 0.28242 -0.42515 -0.07506 0.24723 0.57471 135 19 H 1S -0.05665 0.11998 0.06741 0.00225 0.15922 136 2S 0.79418 -0.38318 -0.27502 -0.21680 -0.04034 137 20 H 1S 0.05665 0.11998 -0.06741 -0.00225 0.15922 138 2S -0.79418 -0.38318 0.27502 0.21680 -0.04034 139 21 H 1S 0.05665 -0.11998 0.06741 -0.00225 -0.15922 140 2S -0.79418 0.38318 -0.27502 0.21680 0.04034 141 22 H 1S -0.05665 -0.11998 -0.06741 0.00225 -0.15922 142 2S 0.79418 0.38318 0.27502 -0.21680 0.04034 76 77 78 79 80 (AG)--V (B3G)--V (B1U)--V (B3U)--V (B1G)--V Eigenvalues -- 0.78562 0.79029 0.79381 0.82391 0.86232 1 1 C 1S -0.04896 0.00000 0.02319 0.00000 0.00000 2 2S 0.25582 0.00000 -0.01701 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38387 0.00000 4 2PY 0.00000 0.09888 0.00000 0.00000 0.00000 5 2PZ -0.04181 0.00000 0.16060 0.00000 0.00000 6 3S 0.92450 0.00000 -1.32970 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.24166 0.00000 8 3PY 0.00000 -0.20025 0.00000 0.00000 0.00000 9 3PZ 0.63927 0.00000 4.60073 0.00000 0.00000 10 2 C 1S -0.04896 0.00000 -0.02319 0.00000 0.00000 11 2S 0.25582 0.00000 0.01701 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.38387 0.00000 13 2PY 0.00000 -0.09888 0.00000 0.00000 0.00000 14 2PZ 0.04181 0.00000 0.16060 0.00000 0.00000 15 3S 0.92450 0.00000 1.32970 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 -0.24166 0.00000 17 3PY 0.00000 0.20025 0.00000 0.00000 0.00000 18 3PZ -0.63927 0.00000 4.60073 0.00000 0.00000 19 3 C 1S 0.04069 0.00466 0.00635 0.00000 0.00000 20 2S 0.12417 -0.05000 -0.01426 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.28763 0.27020 22 2PY 0.20627 -0.22263 0.02178 0.00000 0.00000 23 2PZ -0.00426 -0.13604 0.12653 0.00000 0.00000 24 3S -0.45388 -0.98488 0.63554 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 -0.16051 -0.19556 26 3PY 0.30039 -2.06125 -2.31693 0.00000 0.00000 27 3PZ -0.14746 -2.00226 -0.56216 0.00000 0.00000 28 4 C 1S 0.04069 -0.00466 0.00635 0.00000 0.00000 29 2S 0.12417 0.05000 -0.01426 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.28763 -0.27020 31 2PY -0.20627 -0.22263 -0.02178 0.00000 0.00000 32 2PZ -0.00426 0.13604 0.12653 0.00000 0.00000 33 3S -0.45388 0.98488 0.63554 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 -0.16051 0.19556 35 3PY -0.30039 -2.06125 2.31693 0.00000 0.00000 36 3PZ -0.14746 2.00226 -0.56216 0.00000 0.00000 37 5 C 1S -0.01123 -0.09591 0.03921 0.00000 0.00000 38 2S 0.22517 -0.05349 -0.01354 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.30463 0.45981 40 2PY -0.27493 0.00326 -0.05442 0.00000 0.00000 41 2PZ -0.17903 0.15693 -0.24605 0.00000 0.00000 42 3S -0.37569 2.92952 0.15147 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.20956 -0.34394 44 3PY 0.24552 -2.19477 -0.71764 0.00000 0.00000 45 3PZ 0.34927 -0.20754 -1.63946 0.00000 0.00000 46 6 C 1S -0.01123 0.09591 0.03921 0.00000 0.00000 47 2S 0.22517 0.05349 -0.01354 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.30463 -0.45981 49 2PY 0.27493 0.00326 0.05442 0.00000 0.00000 50 2PZ -0.17903 -0.15693 -0.24605 0.00000 0.00000 51 3S -0.37569 -2.92952 0.15147 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.20956 0.34394 53 3PY -0.24552 -2.19477 0.71764 0.00000 0.00000 54 3PZ 0.34927 0.20754 -1.63946 0.00000 0.00000 55 7 C 1S -0.01123 0.09591 -0.03921 0.00000 0.00000 56 2S 0.22517 0.05349 0.01354 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.30463 0.45981 58 2PY -0.27493 -0.00326 0.05442 0.00000 0.00000 59 2PZ 0.17903 0.15693 -0.24605 0.00000 0.00000 60 3S -0.37569 -2.92952 -0.15147 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 -0.20956 -0.34394 62 3PY 0.24552 2.19477 0.71764 0.00000 0.00000 63 3PZ -0.34927 -0.20754 -1.63946 0.00000 0.00000 64 8 C 1S -0.01123 -0.09591 -0.03921 0.00000 0.00000 65 2S 0.22517 -0.05349 0.01354 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.30463 -0.45981 67 2PY 0.27493 -0.00326 -0.05442 0.00000 0.00000 68 2PZ 0.17903 -0.15693 -0.24605 0.00000 0.00000 69 3S -0.37569 2.92952 -0.15147 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 -0.20956 0.34394 71 3PY -0.24552 2.19477 -0.71764 0.00000 0.00000 72 3PZ -0.34927 0.20754 -1.63946 0.00000 0.00000 73 9 C 1S 0.04069 -0.00466 -0.00635 0.00000 0.00000 74 2S 0.12417 0.05000 0.01426 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.28763 0.27020 76 2PY 0.20627 0.22263 -0.02178 0.00000 0.00000 77 2PZ 0.00426 -0.13604 0.12653 0.00000 0.00000 78 3S -0.45388 0.98488 -0.63554 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.16051 -0.19556 80 3PY 0.30039 2.06125 2.31693 0.00000 0.00000 81 3PZ 0.14746 -2.00226 -0.56216 0.00000 0.00000 82 10 C 1S 0.04069 0.00466 -0.00635 0.00000 0.00000 83 2S 0.12417 -0.05000 0.01426 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.28763 -0.27020 85 2PY -0.20627 0.22263 0.02178 0.00000 0.00000 86 2PZ 0.00426 0.13604 0.12653 0.00000 0.00000 87 3S -0.45388 -0.98488 -0.63554 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.16051 0.19556 89 3PY -0.30039 2.06125 -2.31693 0.00000 0.00000 90 3PZ 0.14746 2.00226 -0.56216 0.00000 0.00000 91 11 C 1S -0.00616 0.06765 -0.02157 0.00000 0.00000 92 2S 0.05533 0.03861 -0.01388 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.20330 0.12364 94 2PY 0.16063 -0.01716 0.22594 0.00000 0.00000 95 2PZ 0.05029 -0.02614 0.19713 0.00000 0.00000 96 3S -0.14274 -2.79183 -0.47477 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 -0.12625 -0.10025 98 3PY -0.25539 1.17029 -0.22247 0.00000 0.00000 99 3PZ 0.05730 -1.56638 -0.45822 0.00000 0.00000 100 12 C 1S -0.00616 -0.06765 -0.02157 0.00000 0.00000 101 2S 0.05533 -0.03861 -0.01388 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.20330 -0.12364 103 2PY -0.16063 -0.01716 -0.22594 0.00000 0.00000 104 2PZ 0.05029 0.02614 0.19713 0.00000 0.00000 105 3S -0.14274 2.79183 -0.47477 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 -0.12625 0.10025 107 3PY 0.25539 1.17029 0.22247 0.00000 0.00000 108 3PZ 0.05730 1.56638 -0.45822 0.00000 0.00000 109 13 C 1S -0.00616 0.06765 0.02157 0.00000 0.00000 110 2S 0.05533 0.03861 0.01388 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.20330 -0.12364 112 2PY -0.16063 0.01716 0.22594 0.00000 0.00000 113 2PZ -0.05029 0.02614 0.19713 0.00000 0.00000 114 3S -0.14274 -2.79183 0.47477 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 -0.12625 0.10025 116 3PY 0.25539 -1.17029 -0.22247 0.00000 0.00000 117 3PZ -0.05730 1.56638 -0.45822 0.00000 0.00000 118 14 C 1S -0.00616 -0.06765 0.02157 0.00000 0.00000 119 2S 0.05533 -0.03861 0.01388 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.20330 0.12364 121 2PY 0.16063 0.01716 -0.22594 0.00000 0.00000 122 2PZ -0.05029 -0.02614 0.19713 0.00000 0.00000 123 3S -0.14274 2.79183 0.47477 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 -0.12625 -0.10025 125 3PY -0.25539 -1.17029 0.22247 0.00000 0.00000 126 3PZ -0.05730 -1.56638 -0.45822 0.00000 0.00000 127 15 H 1S -0.10228 -0.17422 0.09714 0.00000 0.00000 128 2S 0.13761 0.62994 -0.16062 0.00000 0.00000 129 16 H 1S -0.10228 0.17422 0.09714 0.00000 0.00000 130 2S 0.13761 -0.62994 -0.16062 0.00000 0.00000 131 17 H 1S -0.10228 0.17422 -0.09714 0.00000 0.00000 132 2S 0.13761 -0.62994 0.16062 0.00000 0.00000 133 18 H 1S -0.10228 -0.17422 -0.09714 0.00000 0.00000 134 2S 0.13761 0.62994 0.16062 0.00000 0.00000 135 19 H 1S 0.12140 0.09821 -0.04070 0.00000 0.00000 136 2S 0.02831 -0.73506 -0.06031 0.00000 0.00000 137 20 H 1S 0.12140 -0.09821 -0.04070 0.00000 0.00000 138 2S 0.02831 0.73506 -0.06031 0.00000 0.00000 139 21 H 1S 0.12140 0.09821 0.04070 0.00000 0.00000 140 2S 0.02831 -0.73506 0.06031 0.00000 0.00000 141 22 H 1S 0.12140 -0.09821 0.04070 0.00000 0.00000 142 2S 0.02831 0.73506 0.06031 0.00000 0.00000 81 82 83 84 85 (AG)--V (B2G)--V (B1U)--V (B3G)--V (B3U)--V Eigenvalues -- 0.86391 0.86507 0.88554 0.89876 0.90367 1 1 C 1S -0.03467 0.00000 -0.07858 0.00000 0.00000 2 2S -0.25390 0.00000 0.13724 0.00000 0.00000 3 2PX 0.00000 -0.13681 0.00000 0.00000 -0.19505 4 2PY 0.00000 0.00000 0.00000 0.19420 0.00000 5 2PZ 0.24633 0.00000 0.01317 0.00000 0.00000 6 3S 0.96768 0.00000 0.36809 0.00000 0.00000 7 3PX 0.00000 0.07361 0.00000 0.00000 0.17435 8 3PY 0.00000 0.00000 0.00000 3.91043 0.00000 9 3PZ 0.09634 0.00000 1.84442 0.00000 0.00000 10 2 C 1S -0.03467 0.00000 0.07858 0.00000 0.00000 11 2S -0.25390 0.00000 -0.13724 0.00000 0.00000 12 2PX 0.00000 0.13681 0.00000 0.00000 -0.19505 13 2PY 0.00000 0.00000 0.00000 -0.19420 0.00000 14 2PZ -0.24633 0.00000 0.01317 0.00000 0.00000 15 3S 0.96768 0.00000 -0.36809 0.00000 0.00000 16 3PX 0.00000 -0.07361 0.00000 0.00000 0.17435 17 3PY 0.00000 0.00000 0.00000 -3.91043 0.00000 18 3PZ -0.09634 0.00000 1.84442 0.00000 0.00000 19 3 C 1S 0.03540 0.00000 -0.02221 -0.03453 0.00000 20 2S -0.26974 0.00000 -0.11945 0.10216 0.00000 21 2PX 0.00000 0.25451 0.00000 0.00000 0.03652 22 2PY 0.05245 0.00000 -0.35505 -0.04553 0.00000 23 2PZ 0.06135 0.00000 0.19420 -0.00790 0.00000 24 3S 0.07553 0.00000 0.23640 2.12961 0.00000 25 3PX 0.00000 -0.12242 0.00000 0.00000 0.00346 26 3PY 0.50606 0.00000 -1.07224 -1.85081 0.00000 27 3PZ -0.10940 0.00000 -0.21839 1.55662 0.00000 28 4 C 1S 0.03540 0.00000 -0.02221 0.03453 0.00000 29 2S -0.26974 0.00000 -0.11945 -0.10216 0.00000 30 2PX 0.00000 0.25451 0.00000 0.00000 0.03652 31 2PY -0.05245 0.00000 0.35505 -0.04553 0.00000 32 2PZ 0.06135 0.00000 0.19420 0.00790 0.00000 33 3S 0.07553 0.00000 0.23640 -2.12961 0.00000 34 3PX 0.00000 -0.12242 0.00000 0.00000 0.00346 35 3PY -0.50606 0.00000 1.07224 -1.85081 0.00000 36 3PZ -0.10940 0.00000 -0.21839 -1.55662 0.00000 37 5 C 1S -0.00429 0.00000 -0.02344 0.03661 0.00000 38 2S -0.09346 0.00000 -0.09585 0.05774 0.00000 39 2PX 0.00000 0.14739 0.00000 0.00000 -0.22956 40 2PY 0.02431 0.00000 0.09797 -0.13791 0.00000 41 2PZ -0.11759 0.00000 0.20842 -0.22390 0.00000 42 3S -0.25731 0.00000 0.29552 -0.88904 0.00000 43 3PX 0.00000 -0.17920 0.00000 0.00000 0.17654 44 3PY 0.08444 0.00000 -0.64031 0.28134 0.00000 45 3PZ 0.27416 0.00000 -1.20044 -1.22412 0.00000 46 6 C 1S -0.00429 0.00000 -0.02344 -0.03661 0.00000 47 2S -0.09346 0.00000 -0.09585 -0.05774 0.00000 48 2PX 0.00000 0.14739 0.00000 0.00000 -0.22956 49 2PY -0.02431 0.00000 -0.09797 -0.13791 0.00000 50 2PZ -0.11759 0.00000 0.20842 0.22390 0.00000 51 3S -0.25731 0.00000 0.29552 0.88904 0.00000 52 3PX 0.00000 -0.17920 0.00000 0.00000 0.17654 53 3PY -0.08444 0.00000 0.64031 0.28134 0.00000 54 3PZ 0.27416 0.00000 -1.20044 1.22412 0.00000 55 7 C 1S -0.00429 0.00000 0.02344 -0.03661 0.00000 56 2S -0.09346 0.00000 0.09585 -0.05774 0.00000 57 2PX 0.00000 -0.14739 0.00000 0.00000 -0.22956 58 2PY 0.02431 0.00000 -0.09797 0.13791 0.00000 59 2PZ 0.11759 0.00000 0.20842 -0.22390 0.00000 60 3S -0.25731 0.00000 -0.29552 0.88904 0.00000 61 3PX 0.00000 0.17920 0.00000 0.00000 0.17654 62 3PY 0.08444 0.00000 0.64031 -0.28134 0.00000 63 3PZ -0.27416 0.00000 -1.20044 -1.22412 0.00000 64 8 C 1S -0.00429 0.00000 0.02344 0.03661 0.00000 65 2S -0.09346 0.00000 0.09585 0.05774 0.00000 66 2PX 0.00000 -0.14739 0.00000 0.00000 -0.22956 67 2PY -0.02431 0.00000 0.09797 0.13791 0.00000 68 2PZ 0.11759 0.00000 0.20842 0.22390 0.00000 69 3S -0.25731 0.00000 -0.29552 -0.88904 0.00000 70 3PX 0.00000 0.17920 0.00000 0.00000 0.17654 71 3PY -0.08444 0.00000 -0.64031 -0.28134 0.00000 72 3PZ -0.27416 0.00000 -1.20044 1.22412 0.00000 73 9 C 1S 0.03540 0.00000 0.02221 0.03453 0.00000 74 2S -0.26974 0.00000 0.11945 -0.10216 0.00000 75 2PX 0.00000 -0.25451 0.00000 0.00000 0.03652 76 2PY 0.05245 0.00000 0.35505 0.04553 0.00000 77 2PZ -0.06135 0.00000 0.19420 -0.00790 0.00000 78 3S 0.07553 0.00000 -0.23640 -2.12961 0.00000 79 3PX 0.00000 0.12242 0.00000 0.00000 0.00346 80 3PY 0.50606 0.00000 1.07224 1.85081 0.00000 81 3PZ 0.10940 0.00000 -0.21839 1.55662 0.00000 82 10 C 1S 0.03540 0.00000 0.02221 -0.03453 0.00000 83 2S -0.26974 0.00000 0.11945 0.10216 0.00000 84 2PX 0.00000 -0.25451 0.00000 0.00000 0.03652 85 2PY -0.05245 0.00000 -0.35505 0.04553 0.00000 86 2PZ -0.06135 0.00000 0.19420 0.00790 0.00000 87 3S 0.07553 0.00000 -0.23640 2.12961 0.00000 88 3PX 0.00000 0.12242 0.00000 0.00000 0.00346 89 3PY -0.50606 0.00000 -1.07224 1.85081 0.00000 90 3PZ 0.10940 0.00000 -0.21839 -1.55662 0.00000 91 11 C 1S -0.03288 0.00000 -0.01133 0.05350 0.00000 92 2S -0.23688 0.00000 -0.21416 0.04799 0.00000 93 2PX 0.00000 0.45135 0.00000 0.00000 0.48169 94 2PY 0.24803 0.00000 -0.01128 0.15771 0.00000 95 2PZ 0.17648 0.00000 -0.01241 0.13653 0.00000 96 3S 0.24144 0.00000 0.16180 -1.62012 0.00000 97 3PX 0.00000 -0.35306 0.00000 0.00000 -0.42410 98 3PY -0.29322 0.00000 0.16133 1.71791 0.00000 99 3PZ -0.14335 0.00000 -0.23081 -0.20045 0.00000 100 12 C 1S -0.03288 0.00000 -0.01133 -0.05350 0.00000 101 2S -0.23688 0.00000 -0.21416 -0.04799 0.00000 102 2PX 0.00000 0.45135 0.00000 0.00000 0.48169 103 2PY -0.24803 0.00000 0.01128 0.15771 0.00000 104 2PZ 0.17648 0.00000 -0.01241 -0.13653 0.00000 105 3S 0.24144 0.00000 0.16180 1.62012 0.00000 106 3PX 0.00000 -0.35306 0.00000 0.00000 -0.42410 107 3PY 0.29322 0.00000 -0.16133 1.71791 0.00000 108 3PZ -0.14335 0.00000 -0.23081 0.20045 0.00000 109 13 C 1S -0.03288 0.00000 0.01133 0.05350 0.00000 110 2S -0.23688 0.00000 0.21416 0.04799 0.00000 111 2PX 0.00000 -0.45135 0.00000 0.00000 0.48169 112 2PY -0.24803 0.00000 -0.01128 -0.15771 0.00000 113 2PZ -0.17648 0.00000 -0.01241 -0.13653 0.00000 114 3S 0.24144 0.00000 -0.16180 -1.62012 0.00000 115 3PX 0.00000 0.35306 0.00000 0.00000 -0.42410 116 3PY 0.29322 0.00000 0.16133 -1.71791 0.00000 117 3PZ 0.14335 0.00000 -0.23081 0.20045 0.00000 118 14 C 1S -0.03288 0.00000 0.01133 -0.05350 0.00000 119 2S -0.23688 0.00000 0.21416 -0.04799 0.00000 120 2PX 0.00000 -0.45135 0.00000 0.00000 0.48169 121 2PY 0.24803 0.00000 0.01128 -0.15771 0.00000 122 2PZ -0.17648 0.00000 -0.01241 0.13653 0.00000 123 3S 0.24144 0.00000 -0.16180 1.62012 0.00000 124 3PX 0.00000 0.35306 0.00000 0.00000 -0.42410 125 3PY -0.29322 0.00000 -0.16133 -1.71791 0.00000 126 3PZ 0.14335 0.00000 -0.23081 -0.20045 0.00000 127 15 H 1S -0.03361 0.00000 -0.10419 0.14446 0.00000 128 2S 0.00526 0.00000 -0.09501 -0.31946 0.00000 129 16 H 1S -0.03361 0.00000 -0.10419 -0.14446 0.00000 130 2S 0.00526 0.00000 -0.09501 0.31946 0.00000 131 17 H 1S -0.03361 0.00000 0.10419 -0.14446 0.00000 132 2S 0.00526 0.00000 0.09501 0.31946 0.00000 133 18 H 1S -0.03361 0.00000 0.10419 0.14446 0.00000 134 2S 0.00526 0.00000 0.09501 -0.31946 0.00000 135 19 H 1S -0.32323 0.00000 -0.21797 0.19913 0.00000 136 2S 0.12279 0.00000 -0.10112 -0.48387 0.00000 137 20 H 1S -0.32323 0.00000 -0.21797 -0.19913 0.00000 138 2S 0.12279 0.00000 -0.10112 0.48387 0.00000 139 21 H 1S -0.32323 0.00000 0.21797 0.19913 0.00000 140 2S 0.12279 0.00000 0.10112 -0.48387 0.00000 141 22 H 1S -0.32323 0.00000 0.21797 -0.19913 0.00000 142 2S 0.12279 0.00000 0.10112 0.48387 0.00000 86 87 88 89 90 (AG)--V (B2U)--V (AU)--V (B2U)--V (B1U)--V Eigenvalues -- 0.90750 0.90834 0.92131 0.93862 0.94562 1 1 C 1S -0.03522 0.00000 0.00000 0.00000 0.04218 2 2S -0.56971 0.00000 0.00000 0.00000 0.01408 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.35453 0.00000 -0.35044 0.00000 5 2PZ 0.14293 0.00000 0.00000 0.00000 0.32333 6 3S 0.65347 0.00000 0.00000 0.00000 -1.64961 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.14536 0.00000 -0.13755 0.00000 9 3PZ 0.10613 0.00000 0.00000 0.00000 3.95559 10 2 C 1S -0.03522 0.00000 0.00000 0.00000 -0.04218 11 2S -0.56971 0.00000 0.00000 0.00000 -0.01408 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.35453 0.00000 -0.35044 0.00000 14 2PZ -0.14293 0.00000 0.00000 0.00000 0.32333 15 3S 0.65347 0.00000 0.00000 0.00000 1.64961 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.14536 0.00000 -0.13755 0.00000 18 3PZ -0.10613 0.00000 0.00000 0.00000 3.95559 19 3 C 1S 0.00717 0.03410 0.00000 -0.02954 -0.00961 20 2S -0.26533 0.11174 0.00000 -0.32415 0.00473 21 2PX 0.00000 0.00000 -0.21804 0.00000 0.00000 22 2PY 0.14725 -0.06304 0.00000 -0.07753 -0.12839 23 2PZ -0.30909 0.29077 0.00000 0.15300 -0.18125 24 3S 0.07257 -0.52379 0.00000 0.28673 -0.15576 25 3PX 0.00000 0.00000 0.06228 0.00000 0.00000 26 3PY 0.00405 0.44074 0.00000 0.32905 -2.32805 27 3PZ 0.16745 -0.38116 0.00000 0.54463 -0.92637 28 4 C 1S 0.00717 -0.03410 0.00000 0.02954 -0.00961 29 2S -0.26533 -0.11174 0.00000 0.32415 0.00473 30 2PX 0.00000 0.00000 0.21804 0.00000 0.00000 31 2PY -0.14725 -0.06304 0.00000 -0.07753 0.12839 32 2PZ -0.30909 -0.29077 0.00000 -0.15300 -0.18125 33 3S 0.07257 0.52379 0.00000 -0.28673 -0.15576 34 3PX 0.00000 0.00000 -0.06228 0.00000 0.00000 35 3PY -0.00405 0.44074 0.00000 0.32905 2.32805 36 3PZ 0.16745 0.38116 0.00000 -0.54463 -0.92637 37 5 C 1S -0.00657 -0.01248 0.00000 0.00965 -0.03628 38 2S -0.23615 0.16885 0.00000 -0.31684 -0.08868 39 2PX 0.00000 0.00000 -0.37361 0.00000 0.00000 40 2PY -0.00571 -0.13586 0.00000 0.19325 0.07834 41 2PZ -0.16557 0.05268 0.00000 0.10809 0.08237 42 3S 0.11191 -0.08004 0.00000 -0.02424 1.44652 43 3PX 0.00000 0.00000 0.48838 0.00000 0.00000 44 3PY 0.06460 0.14290 0.00000 0.14216 -1.57616 45 3PZ 0.16597 -0.03541 0.00000 -0.12442 -1.20324 46 6 C 1S -0.00657 0.01248 0.00000 -0.00965 -0.03628 47 2S -0.23615 -0.16885 0.00000 0.31684 -0.08868 48 2PX 0.00000 0.00000 0.37361 0.00000 0.00000 49 2PY 0.00571 -0.13586 0.00000 0.19325 -0.07834 50 2PZ -0.16557 -0.05268 0.00000 -0.10809 0.08237 51 3S 0.11191 0.08004 0.00000 0.02424 1.44652 52 3PX 0.00000 0.00000 -0.48838 0.00000 0.00000 53 3PY -0.06460 0.14290 0.00000 0.14216 1.57616 54 3PZ 0.16597 0.03541 0.00000 0.12442 -1.20324 55 7 C 1S -0.00657 -0.01248 0.00000 0.00965 0.03628 56 2S -0.23615 0.16885 0.00000 -0.31684 0.08868 57 2PX 0.00000 0.00000 0.37361 0.00000 0.00000 58 2PY -0.00571 -0.13586 0.00000 0.19325 -0.07834 59 2PZ 0.16557 -0.05268 0.00000 -0.10809 0.08237 60 3S 0.11191 -0.08004 0.00000 -0.02424 -1.44652 61 3PX 0.00000 0.00000 -0.48838 0.00000 0.00000 62 3PY 0.06460 0.14290 0.00000 0.14216 1.57616 63 3PZ -0.16597 0.03541 0.00000 0.12442 -1.20324 64 8 C 1S -0.00657 0.01248 0.00000 -0.00965 0.03628 65 2S -0.23615 -0.16885 0.00000 0.31684 0.08868 66 2PX 0.00000 0.00000 -0.37361 0.00000 0.00000 67 2PY 0.00571 -0.13586 0.00000 0.19325 0.07834 68 2PZ 0.16557 0.05268 0.00000 0.10809 0.08237 69 3S 0.11191 0.08004 0.00000 0.02424 -1.44652 70 3PX 0.00000 0.00000 0.48838 0.00000 0.00000 71 3PY -0.06460 0.14290 0.00000 0.14216 -1.57616 72 3PZ -0.16597 -0.03541 0.00000 -0.12442 -1.20324 73 9 C 1S 0.00717 0.03410 0.00000 -0.02954 0.00961 74 2S -0.26533 0.11174 0.00000 -0.32415 -0.00473 75 2PX 0.00000 0.00000 0.21804 0.00000 0.00000 76 2PY 0.14725 -0.06304 0.00000 -0.07753 0.12839 77 2PZ 0.30909 -0.29077 0.00000 -0.15300 -0.18125 78 3S 0.07257 -0.52379 0.00000 0.28673 0.15576 79 3PX 0.00000 0.00000 -0.06228 0.00000 0.00000 80 3PY 0.00405 0.44074 0.00000 0.32905 2.32805 81 3PZ -0.16745 0.38116 0.00000 -0.54463 -0.92637 82 10 C 1S 0.00717 -0.03410 0.00000 0.02954 0.00961 83 2S -0.26533 -0.11174 0.00000 0.32415 -0.00473 84 2PX 0.00000 0.00000 -0.21804 0.00000 0.00000 85 2PY -0.14725 -0.06304 0.00000 -0.07753 -0.12839 86 2PZ 0.30909 0.29077 0.00000 0.15300 -0.18125 87 3S 0.07257 0.52379 0.00000 -0.28673 0.15576 88 3PX 0.00000 0.00000 0.06228 0.00000 0.00000 89 3PY -0.00405 0.44074 0.00000 0.32905 -2.32805 90 3PZ -0.16745 -0.38116 0.00000 0.54463 -0.92637 91 11 C 1S 0.02064 -0.05208 0.00000 -0.04975 0.03163 92 2S 0.10601 0.05116 0.00000 -0.10711 0.34719 93 2PX 0.00000 0.00000 -0.36523 0.00000 0.00000 94 2PY -0.07519 -0.13336 0.00000 -0.24367 -0.19117 95 2PZ -0.08234 -0.01589 0.00000 -0.17347 0.00701 96 3S -0.15532 0.77182 0.00000 1.05734 -0.92578 97 3PX 0.00000 0.00000 0.44892 0.00000 0.00000 98 3PY 0.02240 -0.57143 0.00000 -0.20874 0.19350 99 3PZ 0.09973 0.24740 0.00000 0.59693 -0.45340 100 12 C 1S 0.02064 0.05208 0.00000 0.04975 0.03163 101 2S 0.10601 -0.05116 0.00000 0.10711 0.34719 102 2PX 0.00000 0.00000 0.36523 0.00000 0.00000 103 2PY 0.07519 -0.13336 0.00000 -0.24367 0.19117 104 2PZ -0.08234 0.01589 0.00000 0.17347 0.00701 105 3S -0.15532 -0.77182 0.00000 -1.05734 -0.92578 106 3PX 0.00000 0.00000 -0.44892 0.00000 0.00000 107 3PY -0.02240 -0.57143 0.00000 -0.20874 -0.19350 108 3PZ 0.09973 -0.24740 0.00000 -0.59693 -0.45340 109 13 C 1S 0.02064 0.05208 0.00000 0.04975 -0.03163 110 2S 0.10601 -0.05116 0.00000 0.10711 -0.34719 111 2PX 0.00000 0.00000 -0.36523 0.00000 0.00000 112 2PY 0.07519 -0.13336 0.00000 -0.24367 -0.19117 113 2PZ 0.08234 -0.01589 0.00000 -0.17347 0.00701 114 3S -0.15532 -0.77182 0.00000 -1.05734 0.92578 115 3PX 0.00000 0.00000 0.44892 0.00000 0.00000 116 3PY -0.02240 -0.57143 0.00000 -0.20874 0.19350 117 3PZ -0.09973 0.24740 0.00000 0.59693 -0.45340 118 14 C 1S 0.02064 -0.05208 0.00000 -0.04975 -0.03163 119 2S 0.10601 0.05116 0.00000 -0.10711 -0.34719 120 2PX 0.00000 0.00000 0.36523 0.00000 0.00000 121 2PY -0.07519 -0.13336 0.00000 -0.24367 0.19117 122 2PZ 0.08234 0.01589 0.00000 0.17347 0.00701 123 3S -0.15532 0.77182 0.00000 1.05734 0.92578 124 3PX 0.00000 0.00000 -0.44892 0.00000 0.00000 125 3PY 0.02240 -0.57143 0.00000 -0.20874 -0.19350 126 3PZ -0.09973 -0.24740 0.00000 -0.59693 -0.45340 127 15 H 1S -0.05121 -0.23791 0.00000 -0.02674 -0.10595 128 2S -0.01676 0.08314 0.00000 -0.16577 0.28245 129 16 H 1S -0.05121 0.23791 0.00000 0.02674 -0.10595 130 2S -0.01676 -0.08314 0.00000 0.16577 0.28245 131 17 H 1S -0.05121 -0.23791 0.00000 -0.02674 0.10595 132 2S -0.01676 0.08314 0.00000 -0.16577 -0.28245 133 18 H 1S -0.05121 0.23791 0.00000 0.02674 0.10595 134 2S -0.01676 -0.08314 0.00000 0.16577 -0.28245 135 19 H 1S 0.22755 -0.17346 0.00000 -0.20541 0.29746 136 2S -0.04467 0.26755 0.00000 0.26009 -0.25991 137 20 H 1S 0.22755 0.17346 0.00000 0.20541 0.29746 138 2S -0.04467 -0.26755 0.00000 -0.26009 -0.25991 139 21 H 1S 0.22755 0.17346 0.00000 0.20541 -0.29746 140 2S -0.04467 -0.26755 0.00000 -0.26009 0.25991 141 22 H 1S 0.22755 -0.17346 0.00000 -0.20541 -0.29746 142 2S -0.04467 0.26755 0.00000 0.26009 0.25991 91 92 93 94 95 (B2U)--V (B3U)--V (B3G)--V (AG)--V (B2G)--V Eigenvalues -- 0.96292 0.96660 0.97649 0.98306 0.98454 1 1 C 1S 0.00000 0.00000 0.00000 0.04609 0.00000 2 2S 0.00000 0.00000 0.00000 0.17428 0.00000 3 2PX 0.00000 0.44398 0.00000 0.00000 -0.03195 4 2PY -0.01757 0.00000 0.48195 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.26431 0.00000 6 3S 0.00000 0.00000 0.00000 -0.41184 0.00000 7 3PX 0.00000 -0.35036 0.00000 0.00000 0.18333 8 3PY -0.09905 0.00000 3.16805 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.08665 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.04609 0.00000 11 2S 0.00000 0.00000 0.00000 0.17428 0.00000 12 2PX 0.00000 0.44398 0.00000 0.00000 0.03195 13 2PY -0.01757 0.00000 -0.48195 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.26431 0.00000 15 3S 0.00000 0.00000 0.00000 -0.41184 0.00000 16 3PX 0.00000 -0.35036 0.00000 0.00000 -0.18333 17 3PY -0.09905 0.00000 -3.16805 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 -0.08665 0.00000 19 3 C 1S 0.01588 0.00000 -0.06000 -0.00439 0.00000 20 2S -0.19769 0.00000 -0.25038 -0.09898 0.00000 21 2PX 0.00000 0.20306 0.00000 0.00000 -0.23467 22 2PY -0.21764 0.00000 -0.13043 -0.34138 0.00000 23 2PZ -0.11795 0.00000 0.17159 0.06128 0.00000 24 3S 0.32241 0.00000 2.09709 0.10583 0.00000 25 3PX 0.00000 -0.26554 0.00000 0.00000 0.27239 26 3PY -0.12833 0.00000 -0.66020 0.00291 0.00000 27 3PZ -0.11713 0.00000 2.11815 -0.06176 0.00000 28 4 C 1S -0.01588 0.00000 0.06000 -0.00439 0.00000 29 2S 0.19769 0.00000 0.25038 -0.09898 0.00000 30 2PX 0.00000 0.20306 0.00000 0.00000 -0.23467 31 2PY -0.21764 0.00000 -0.13043 0.34138 0.00000 32 2PZ 0.11795 0.00000 -0.17159 0.06128 0.00000 33 3S -0.32241 0.00000 -2.09709 0.10583 0.00000 34 3PX 0.00000 -0.26554 0.00000 0.00000 0.27239 35 3PY -0.12833 0.00000 -0.66020 -0.00291 0.00000 36 3PZ 0.11713 0.00000 -2.11815 -0.06176 0.00000 37 5 C 1S -0.04192 0.00000 0.02803 -0.03862 0.00000 38 2S -0.38188 0.00000 -0.10686 -0.37040 0.00000 39 2PX 0.00000 -0.40828 0.00000 0.00000 -0.43578 40 2PY -0.11745 0.00000 0.02288 -0.06236 0.00000 41 2PZ -0.32315 0.00000 0.19564 -0.20801 0.00000 42 3S 0.56523 0.00000 -1.62957 0.57893 0.00000 43 3PX 0.00000 0.42708 0.00000 0.00000 0.52736 44 3PY 0.09171 0.00000 0.92318 0.07077 0.00000 45 3PZ 0.17831 0.00000 -1.43138 0.02649 0.00000 46 6 C 1S 0.04192 0.00000 -0.02803 -0.03862 0.00000 47 2S 0.38188 0.00000 0.10686 -0.37040 0.00000 48 2PX 0.00000 -0.40828 0.00000 0.00000 -0.43578 49 2PY -0.11745 0.00000 0.02288 0.06236 0.00000 50 2PZ 0.32315 0.00000 -0.19564 -0.20801 0.00000 51 3S -0.56523 0.00000 1.62957 0.57893 0.00000 52 3PX 0.00000 0.42708 0.00000 0.00000 0.52736 53 3PY 0.09171 0.00000 0.92318 -0.07077 0.00000 54 3PZ -0.17831 0.00000 1.43138 0.02649 0.00000 55 7 C 1S -0.04192 0.00000 -0.02803 -0.03862 0.00000 56 2S -0.38188 0.00000 0.10686 -0.37040 0.00000 57 2PX 0.00000 -0.40828 0.00000 0.00000 0.43578 58 2PY -0.11745 0.00000 -0.02288 -0.06236 0.00000 59 2PZ 0.32315 0.00000 0.19564 0.20801 0.00000 60 3S 0.56523 0.00000 1.62957 0.57893 0.00000 61 3PX 0.00000 0.42708 0.00000 0.00000 -0.52736 62 3PY 0.09171 0.00000 -0.92318 0.07077 0.00000 63 3PZ -0.17831 0.00000 -1.43138 -0.02649 0.00000 64 8 C 1S 0.04192 0.00000 0.02803 -0.03862 0.00000 65 2S 0.38188 0.00000 -0.10686 -0.37040 0.00000 66 2PX 0.00000 -0.40828 0.00000 0.00000 0.43578 67 2PY -0.11745 0.00000 -0.02288 0.06236 0.00000 68 2PZ -0.32315 0.00000 -0.19564 0.20801 0.00000 69 3S -0.56523 0.00000 -1.62957 0.57893 0.00000 70 3PX 0.00000 0.42708 0.00000 0.00000 -0.52736 71 3PY 0.09171 0.00000 -0.92318 -0.07077 0.00000 72 3PZ 0.17831 0.00000 1.43138 -0.02649 0.00000 73 9 C 1S 0.01588 0.00000 0.06000 -0.00439 0.00000 74 2S -0.19769 0.00000 0.25038 -0.09898 0.00000 75 2PX 0.00000 0.20306 0.00000 0.00000 0.23467 76 2PY -0.21764 0.00000 0.13043 -0.34138 0.00000 77 2PZ 0.11795 0.00000 0.17159 -0.06128 0.00000 78 3S 0.32241 0.00000 -2.09709 0.10583 0.00000 79 3PX 0.00000 -0.26554 0.00000 0.00000 -0.27239 80 3PY -0.12833 0.00000 0.66020 0.00291 0.00000 81 3PZ 0.11713 0.00000 2.11815 0.06176 0.00000 82 10 C 1S -0.01588 0.00000 -0.06000 -0.00439 0.00000 83 2S 0.19769 0.00000 -0.25038 -0.09898 0.00000 84 2PX 0.00000 0.20306 0.00000 0.00000 0.23467 85 2PY -0.21764 0.00000 0.13043 0.34138 0.00000 86 2PZ -0.11795 0.00000 -0.17159 -0.06128 0.00000 87 3S -0.32241 0.00000 2.09709 0.10583 0.00000 88 3PX 0.00000 -0.26554 0.00000 0.00000 -0.27239 89 3PY -0.12833 0.00000 0.66020 -0.00291 0.00000 90 3PZ -0.11713 0.00000 -2.11815 0.06176 0.00000 91 11 C 1S 0.02005 0.00000 -0.02993 0.00169 0.00000 92 2S 0.02153 0.00000 -0.13289 -0.06594 0.00000 93 2PX 0.00000 -0.10859 0.00000 0.00000 0.26896 94 2PY 0.01675 0.00000 -0.24569 -0.00486 0.00000 95 2PZ 0.04905 0.00000 -0.16802 -0.06470 0.00000 96 3S -0.56242 0.00000 0.57873 0.01589 0.00000 97 3PX 0.00000 0.16345 0.00000 0.00000 -0.29222 98 3PY 0.30341 0.00000 0.84091 -0.00325 0.00000 99 3PZ -0.36208 0.00000 0.78980 0.00603 0.00000 100 12 C 1S -0.02005 0.00000 0.02993 0.00169 0.00000 101 2S -0.02153 0.00000 0.13289 -0.06594 0.00000 102 2PX 0.00000 -0.10859 0.00000 0.00000 0.26896 103 2PY 0.01675 0.00000 -0.24569 0.00486 0.00000 104 2PZ -0.04905 0.00000 0.16802 -0.06470 0.00000 105 3S 0.56242 0.00000 -0.57873 0.01589 0.00000 106 3PX 0.00000 0.16345 0.00000 0.00000 -0.29222 107 3PY 0.30341 0.00000 0.84091 0.00325 0.00000 108 3PZ 0.36208 0.00000 -0.78980 0.00603 0.00000 109 13 C 1S -0.02005 0.00000 -0.02993 0.00169 0.00000 110 2S -0.02153 0.00000 -0.13289 -0.06594 0.00000 111 2PX 0.00000 -0.10859 0.00000 0.00000 -0.26896 112 2PY 0.01675 0.00000 0.24569 0.00486 0.00000 113 2PZ 0.04905 0.00000 0.16802 0.06470 0.00000 114 3S 0.56242 0.00000 0.57873 0.01589 0.00000 115 3PX 0.00000 0.16345 0.00000 0.00000 0.29222 116 3PY 0.30341 0.00000 -0.84091 0.00325 0.00000 117 3PZ -0.36208 0.00000 -0.78980 -0.00603 0.00000 118 14 C 1S 0.02005 0.00000 0.02993 0.00169 0.00000 119 2S 0.02153 0.00000 0.13289 -0.06594 0.00000 120 2PX 0.00000 -0.10859 0.00000 0.00000 -0.26896 121 2PY 0.01675 0.00000 0.24569 -0.00486 0.00000 122 2PZ -0.04905 0.00000 -0.16802 0.06470 0.00000 123 3S -0.56242 0.00000 -0.57873 0.01589 0.00000 124 3PX 0.00000 0.16345 0.00000 0.00000 0.29222 125 3PY 0.30341 0.00000 -0.84091 -0.00325 0.00000 126 3PZ 0.36208 0.00000 0.78980 -0.00603 0.00000 127 15 H 1S -0.36179 0.00000 0.04202 -0.37613 0.00000 128 2S 0.03814 0.00000 -0.62545 0.02276 0.00000 129 16 H 1S 0.36179 0.00000 -0.04202 -0.37613 0.00000 130 2S -0.03814 0.00000 0.62545 0.02276 0.00000 131 17 H 1S -0.36179 0.00000 -0.04202 -0.37613 0.00000 132 2S 0.03814 0.00000 0.62545 0.02276 0.00000 133 18 H 1S 0.36179 0.00000 0.04202 -0.37613 0.00000 134 2S -0.03814 0.00000 -0.62545 0.02276 0.00000 135 19 H 1S 0.06796 0.00000 -0.12078 0.00930 0.00000 136 2S -0.22631 0.00000 0.02597 -0.04070 0.00000 137 20 H 1S -0.06796 0.00000 0.12078 0.00930 0.00000 138 2S 0.22631 0.00000 -0.02597 -0.04070 0.00000 139 21 H 1S -0.06796 0.00000 -0.12078 0.00930 0.00000 140 2S 0.22631 0.00000 0.02597 -0.04070 0.00000 141 22 H 1S 0.06796 0.00000 0.12078 0.00930 0.00000 142 2S -0.22631 0.00000 -0.02597 -0.04070 0.00000 96 97 98 99 100 (B1G)--V (B1U)--V (AG)--V (B2G)--V (AU)--V Eigenvalues -- 0.99627 1.03238 1.03605 1.03908 1.04690 1 1 C 1S 0.00000 -0.02311 -0.01674 0.00000 0.00000 2 2S 0.00000 -0.44075 0.30000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.39372 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.35809 0.36518 0.00000 0.00000 6 3S 0.00000 -0.19395 0.02738 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.27838 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.22090 -0.35339 0.00000 0.00000 10 2 C 1S 0.00000 0.02311 -0.01674 0.00000 0.00000 11 2S 0.00000 0.44075 0.30000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.39372 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 -0.35809 -0.36518 0.00000 0.00000 15 3S 0.00000 0.19395 0.02738 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 -0.27838 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 -0.22090 0.35339 0.00000 0.00000 19 3 C 1S 0.00000 0.02027 0.02311 0.00000 0.00000 20 2S 0.00000 0.48982 0.29925 0.00000 0.00000 21 2PX -0.04722 0.00000 0.00000 0.36969 0.07847 22 2PY 0.00000 -0.22437 -0.16386 0.00000 0.00000 23 2PZ 0.00000 0.00874 -0.15964 0.00000 0.00000 24 3S 0.00000 -0.53343 -0.15608 0.00000 0.00000 25 3PX -0.06296 0.00000 0.00000 -0.59736 -0.11668 26 3PY 0.00000 0.55282 0.18509 0.00000 0.00000 27 3PZ 0.00000 -0.29032 -0.17154 0.00000 0.00000 28 4 C 1S 0.00000 0.02027 0.02311 0.00000 0.00000 29 2S 0.00000 0.48982 0.29925 0.00000 0.00000 30 2PX 0.04722 0.00000 0.00000 0.36969 -0.07847 31 2PY 0.00000 0.22437 0.16386 0.00000 0.00000 32 2PZ 0.00000 0.00874 -0.15964 0.00000 0.00000 33 3S 0.00000 -0.53343 -0.15608 0.00000 0.00000 34 3PX 0.06296 0.00000 0.00000 -0.59736 0.11668 35 3PY 0.00000 -0.55282 -0.18509 0.00000 0.00000 36 3PZ 0.00000 -0.29032 -0.17154 0.00000 0.00000 37 5 C 1S 0.00000 -0.00730 -0.01101 0.00000 0.00000 38 2S 0.00000 0.11211 -0.02387 0.00000 0.00000 39 2PX 0.16765 0.00000 0.00000 -0.30268 0.36474 40 2PY 0.00000 -0.03324 0.00187 0.00000 0.00000 41 2PZ 0.00000 -0.09796 -0.14763 0.00000 0.00000 42 3S 0.00000 0.13846 -0.04517 0.00000 0.00000 43 3PX -0.13203 0.00000 0.00000 0.62817 -0.49480 44 3PY 0.00000 -0.08990 -0.12623 0.00000 0.00000 45 3PZ 0.00000 0.54257 0.21516 0.00000 0.00000 46 6 C 1S 0.00000 -0.00730 -0.01101 0.00000 0.00000 47 2S 0.00000 0.11211 -0.02387 0.00000 0.00000 48 2PX -0.16765 0.00000 0.00000 -0.30268 -0.36474 49 2PY 0.00000 0.03324 -0.00187 0.00000 0.00000 50 2PZ 0.00000 -0.09796 -0.14763 0.00000 0.00000 51 3S 0.00000 0.13846 -0.04517 0.00000 0.00000 52 3PX 0.13203 0.00000 0.00000 0.62817 0.49480 53 3PY 0.00000 0.08990 0.12623 0.00000 0.00000 54 3PZ 0.00000 0.54257 0.21516 0.00000 0.00000 55 7 C 1S 0.00000 0.00730 -0.01101 0.00000 0.00000 56 2S 0.00000 -0.11211 -0.02387 0.00000 0.00000 57 2PX 0.16765 0.00000 0.00000 0.30268 -0.36474 58 2PY 0.00000 0.03324 0.00187 0.00000 0.00000 59 2PZ 0.00000 -0.09796 0.14763 0.00000 0.00000 60 3S 0.00000 -0.13846 -0.04517 0.00000 0.00000 61 3PX -0.13203 0.00000 0.00000 -0.62817 0.49480 62 3PY 0.00000 0.08990 -0.12623 0.00000 0.00000 63 3PZ 0.00000 0.54257 -0.21516 0.00000 0.00000 64 8 C 1S 0.00000 0.00730 -0.01101 0.00000 0.00000 65 2S 0.00000 -0.11211 -0.02387 0.00000 0.00000 66 2PX -0.16765 0.00000 0.00000 0.30268 0.36474 67 2PY 0.00000 -0.03324 -0.00187 0.00000 0.00000 68 2PZ 0.00000 -0.09796 0.14763 0.00000 0.00000 69 3S 0.00000 -0.13846 -0.04517 0.00000 0.00000 70 3PX 0.13203 0.00000 0.00000 -0.62817 -0.49480 71 3PY 0.00000 -0.08990 0.12623 0.00000 0.00000 72 3PZ 0.00000 0.54257 -0.21516 0.00000 0.00000 73 9 C 1S 0.00000 -0.02027 0.02311 0.00000 0.00000 74 2S 0.00000 -0.48982 0.29925 0.00000 0.00000 75 2PX -0.04722 0.00000 0.00000 -0.36969 -0.07847 76 2PY 0.00000 0.22437 -0.16386 0.00000 0.00000 77 2PZ 0.00000 0.00874 0.15964 0.00000 0.00000 78 3S 0.00000 0.53343 -0.15608 0.00000 0.00000 79 3PX -0.06296 0.00000 0.00000 0.59736 0.11668 80 3PY 0.00000 -0.55282 0.18509 0.00000 0.00000 81 3PZ 0.00000 -0.29032 0.17154 0.00000 0.00000 82 10 C 1S 0.00000 -0.02027 0.02311 0.00000 0.00000 83 2S 0.00000 -0.48982 0.29925 0.00000 0.00000 84 2PX 0.04722 0.00000 0.00000 -0.36969 0.07847 85 2PY 0.00000 -0.22437 0.16386 0.00000 0.00000 86 2PZ 0.00000 0.00874 0.15964 0.00000 0.00000 87 3S 0.00000 0.53343 -0.15608 0.00000 0.00000 88 3PX 0.06296 0.00000 0.00000 0.59736 -0.11668 89 3PY 0.00000 0.55282 -0.18509 0.00000 0.00000 90 3PZ 0.00000 -0.29032 0.17154 0.00000 0.00000 91 11 C 1S 0.00000 -0.00097 0.00620 0.00000 0.00000 92 2S 0.00000 0.38591 0.48975 0.00000 0.00000 93 2PX -0.55233 0.00000 0.00000 -0.16538 -0.44100 94 2PY 0.00000 -0.04444 -0.06962 0.00000 0.00000 95 2PZ 0.00000 0.15481 0.22008 0.00000 0.00000 96 3S 0.00000 -0.31047 -0.44824 0.00000 0.00000 97 3PX 0.78110 0.00000 0.00000 0.29010 0.67269 98 3PY 0.00000 0.00279 0.03769 0.00000 0.00000 99 3PZ 0.00000 -0.12762 -0.26150 0.00000 0.00000 100 12 C 1S 0.00000 -0.00097 0.00620 0.00000 0.00000 101 2S 0.00000 0.38591 0.48975 0.00000 0.00000 102 2PX 0.55233 0.00000 0.00000 -0.16538 0.44100 103 2PY 0.00000 0.04444 0.06962 0.00000 0.00000 104 2PZ 0.00000 0.15481 0.22008 0.00000 0.00000 105 3S 0.00000 -0.31047 -0.44824 0.00000 0.00000 106 3PX -0.78110 0.00000 0.00000 0.29010 -0.67269 107 3PY 0.00000 -0.00279 -0.03769 0.00000 0.00000 108 3PZ 0.00000 -0.12762 -0.26150 0.00000 0.00000 109 13 C 1S 0.00000 0.00097 0.00620 0.00000 0.00000 110 2S 0.00000 -0.38591 0.48975 0.00000 0.00000 111 2PX 0.55233 0.00000 0.00000 0.16538 -0.44100 112 2PY 0.00000 -0.04444 0.06962 0.00000 0.00000 113 2PZ 0.00000 0.15481 -0.22008 0.00000 0.00000 114 3S 0.00000 0.31047 -0.44824 0.00000 0.00000 115 3PX -0.78110 0.00000 0.00000 -0.29010 0.67269 116 3PY 0.00000 0.00279 -0.03769 0.00000 0.00000 117 3PZ 0.00000 -0.12762 0.26150 0.00000 0.00000 118 14 C 1S 0.00000 0.00097 0.00620 0.00000 0.00000 119 2S 0.00000 -0.38591 0.48975 0.00000 0.00000 120 2PX -0.55233 0.00000 0.00000 0.16538 0.44100 121 2PY 0.00000 0.04444 -0.06962 0.00000 0.00000 122 2PZ 0.00000 0.15481 -0.22008 0.00000 0.00000 123 3S 0.00000 0.31047 -0.44824 0.00000 0.00000 124 3PX 0.78110 0.00000 0.00000 -0.29010 -0.67269 125 3PY 0.00000 -0.00279 0.03769 0.00000 0.00000 126 3PZ 0.00000 -0.12762 0.26150 0.00000 0.00000 127 15 H 1S 0.00000 0.00249 -0.02488 0.00000 0.00000 128 2S 0.00000 0.15884 0.11327 0.00000 0.00000 129 16 H 1S 0.00000 0.00249 -0.02488 0.00000 0.00000 130 2S 0.00000 0.15884 0.11327 0.00000 0.00000 131 17 H 1S 0.00000 -0.00249 -0.02488 0.00000 0.00000 132 2S 0.00000 -0.15884 0.11327 0.00000 0.00000 133 18 H 1S 0.00000 -0.00249 -0.02488 0.00000 0.00000 134 2S 0.00000 -0.15884 0.11327 0.00000 0.00000 135 19 H 1S 0.00000 -0.11319 -0.04359 0.00000 0.00000 136 2S 0.00000 0.10723 0.03324 0.00000 0.00000 137 20 H 1S 0.00000 -0.11319 -0.04359 0.00000 0.00000 138 2S 0.00000 0.10723 0.03324 0.00000 0.00000 139 21 H 1S 0.00000 0.11319 -0.04359 0.00000 0.00000 140 2S 0.00000 -0.10723 0.03324 0.00000 0.00000 141 22 H 1S 0.00000 0.11319 -0.04359 0.00000 0.00000 142 2S 0.00000 -0.10723 0.03324 0.00000 0.00000 101 102 103 104 105 (B1G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V Eigenvalues -- 1.06502 1.10221 1.15656 1.17532 1.17872 1 1 C 1S 0.00000 0.00000 0.00000 0.01360 0.00975 2 2S 0.00000 0.00000 0.00000 0.19456 -0.10493 3 2PX 0.00000 0.48962 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.03117 -0.03506 6 3S 0.00000 0.00000 0.00000 0.29027 1.03079 7 3PX 0.00000 -0.81629 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.42820 0.29768 10 2 C 1S 0.00000 0.00000 0.00000 0.01360 -0.00975 11 2S 0.00000 0.00000 0.00000 0.19456 0.10493 12 2PX 0.00000 0.48962 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 0.03117 -0.03506 15 3S 0.00000 0.00000 0.00000 0.29027 -1.03079 16 3PX 0.00000 -0.81629 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 -0.42820 0.29768 19 3 C 1S 0.00000 0.00000 0.00000 0.00762 0.00368 20 2S 0.00000 0.00000 0.00000 0.08464 -0.02227 21 2PX -0.49948 -0.44638 -0.52617 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 -0.16291 -0.00712 23 2PZ 0.00000 0.00000 0.00000 -0.26636 -0.13492 24 3S 0.00000 0.00000 0.00000 -0.36300 0.74629 25 3PX 0.79673 0.85673 0.97212 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.85403 -0.29092 27 3PZ 0.00000 0.00000 0.00000 0.82484 0.78967 28 4 C 1S 0.00000 0.00000 0.00000 0.00762 0.00368 29 2S 0.00000 0.00000 0.00000 0.08464 -0.02227 30 2PX 0.49948 -0.44638 0.52617 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.16291 0.00712 32 2PZ 0.00000 0.00000 0.00000 -0.26636 -0.13492 33 3S 0.00000 0.00000 0.00000 -0.36300 0.74629 34 3PX -0.79673 0.85673 -0.97212 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 -0.85403 0.29092 36 3PZ 0.00000 0.00000 0.00000 0.82484 0.78967 37 5 C 1S 0.00000 0.00000 0.00000 0.00117 0.01457 38 2S 0.00000 0.00000 0.00000 0.09251 -0.07787 39 2PX 0.26991 0.02646 0.23638 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 -0.19945 -0.48368 41 2PZ 0.00000 0.00000 0.00000 -0.13158 0.34514 42 3S 0.00000 0.00000 0.00000 -0.75887 -0.75482 43 3PX -0.42400 -0.18171 -0.70221 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.39914 1.38806 45 3PZ 0.00000 0.00000 0.00000 0.34667 -1.31157 46 6 C 1S 0.00000 0.00000 0.00000 0.00117 0.01457 47 2S 0.00000 0.00000 0.00000 0.09251 -0.07787 48 2PX -0.26991 0.02646 -0.23638 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.19945 0.48368 50 2PZ 0.00000 0.00000 0.00000 -0.13158 0.34514 51 3S 0.00000 0.00000 0.00000 -0.75887 -0.75482 52 3PX 0.42400 -0.18171 0.70221 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.39914 -1.38806 54 3PZ 0.00000 0.00000 0.00000 0.34667 -1.31157 55 7 C 1S 0.00000 0.00000 0.00000 0.00117 -0.01457 56 2S 0.00000 0.00000 0.00000 0.09251 0.07787 57 2PX 0.26991 0.02646 -0.23638 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.19945 0.48368 59 2PZ 0.00000 0.00000 0.00000 0.13158 0.34514 60 3S 0.00000 0.00000 0.00000 -0.75887 0.75482 61 3PX -0.42400 -0.18171 0.70221 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.39914 -1.38806 63 3PZ 0.00000 0.00000 0.00000 -0.34667 -1.31157 64 8 C 1S 0.00000 0.00000 0.00000 0.00117 -0.01457 65 2S 0.00000 0.00000 0.00000 0.09251 0.07787 66 2PX -0.26991 0.02646 0.23638 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.19945 -0.48368 68 2PZ 0.00000 0.00000 0.00000 0.13158 0.34514 69 3S 0.00000 0.00000 0.00000 -0.75887 0.75482 70 3PX 0.42400 -0.18171 -0.70221 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 -0.39914 1.38806 72 3PZ 0.00000 0.00000 0.00000 -0.34667 -1.31157 73 9 C 1S 0.00000 0.00000 0.00000 0.00762 -0.00368 74 2S 0.00000 0.00000 0.00000 0.08464 0.02227 75 2PX -0.49948 -0.44638 0.52617 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 -0.16291 0.00712 77 2PZ 0.00000 0.00000 0.00000 0.26636 -0.13492 78 3S 0.00000 0.00000 0.00000 -0.36300 -0.74629 79 3PX 0.79673 0.85673 -0.97212 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.85403 0.29092 81 3PZ 0.00000 0.00000 0.00000 -0.82484 0.78967 82 10 C 1S 0.00000 0.00000 0.00000 0.00762 -0.00368 83 2S 0.00000 0.00000 0.00000 0.08464 0.02227 84 2PX 0.49948 -0.44638 -0.52617 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.16291 -0.00712 86 2PZ 0.00000 0.00000 0.00000 0.26636 -0.13492 87 3S 0.00000 0.00000 0.00000 -0.36300 -0.74629 88 3PX -0.79673 0.85673 0.97212 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 -0.85403 -0.29092 90 3PZ 0.00000 0.00000 0.00000 -0.82484 0.78967 91 11 C 1S 0.00000 0.00000 0.00000 -0.01751 0.00267 92 2S 0.00000 0.00000 0.00000 -0.13139 -0.08358 93 2PX 0.12653 0.13268 0.09488 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.04466 -0.06947 95 2PZ 0.00000 0.00000 0.00000 -0.38573 0.11761 96 3S 0.00000 0.00000 0.00000 0.56667 0.47724 97 3PX -0.41129 -0.27670 -0.44195 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.01633 0.25356 99 3PZ 0.00000 0.00000 0.00000 0.84180 -0.13272 100 12 C 1S 0.00000 0.00000 0.00000 -0.01751 0.00267 101 2S 0.00000 0.00000 0.00000 -0.13139 -0.08358 102 2PX -0.12653 0.13268 -0.09488 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 -0.04466 0.06947 104 2PZ 0.00000 0.00000 0.00000 -0.38573 0.11761 105 3S 0.00000 0.00000 0.00000 0.56667 0.47724 106 3PX 0.41129 -0.27670 0.44195 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.01633 -0.25356 108 3PZ 0.00000 0.00000 0.00000 0.84180 -0.13272 109 13 C 1S 0.00000 0.00000 0.00000 -0.01751 -0.00267 110 2S 0.00000 0.00000 0.00000 -0.13139 0.08358 111 2PX -0.12653 0.13268 0.09488 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 -0.04466 -0.06947 113 2PZ 0.00000 0.00000 0.00000 0.38573 0.11761 114 3S 0.00000 0.00000 0.00000 0.56667 -0.47724 115 3PX 0.41129 -0.27670 -0.44195 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.01633 0.25356 117 3PZ 0.00000 0.00000 0.00000 -0.84180 -0.13272 118 14 C 1S 0.00000 0.00000 0.00000 -0.01751 -0.00267 119 2S 0.00000 0.00000 0.00000 -0.13139 0.08358 120 2PX 0.12653 0.13268 -0.09488 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.04466 0.06947 122 2PZ 0.00000 0.00000 0.00000 0.38573 0.11761 123 3S 0.00000 0.00000 0.00000 0.56667 -0.47724 124 3PX -0.41129 -0.27670 0.44195 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 -0.01633 -0.25356 126 3PZ 0.00000 0.00000 0.00000 -0.84180 -0.13272 127 15 H 1S 0.00000 0.00000 0.00000 0.26371 0.25405 128 2S 0.00000 0.00000 0.00000 -0.23143 -1.11511 129 16 H 1S 0.00000 0.00000 0.00000 0.26371 0.25405 130 2S 0.00000 0.00000 0.00000 -0.23143 -1.11511 131 17 H 1S 0.00000 0.00000 0.00000 0.26371 -0.25405 132 2S 0.00000 0.00000 0.00000 -0.23143 1.11511 133 18 H 1S 0.00000 0.00000 0.00000 0.26371 -0.25405 134 2S 0.00000 0.00000 0.00000 -0.23143 1.11511 135 19 H 1S 0.00000 0.00000 0.00000 -0.32942 0.01235 136 2S 0.00000 0.00000 0.00000 0.59767 -0.22688 137 20 H 1S 0.00000 0.00000 0.00000 -0.32942 0.01235 138 2S 0.00000 0.00000 0.00000 0.59767 -0.22688 139 21 H 1S 0.00000 0.00000 0.00000 -0.32942 -0.01235 140 2S 0.00000 0.00000 0.00000 0.59767 0.22688 141 22 H 1S 0.00000 0.00000 0.00000 -0.32942 -0.01235 142 2S 0.00000 0.00000 0.00000 0.59767 0.22688 106 107 108 109 110 (B3G)--V (B2U)--V (B3G)--V (B1U)--V (B2U)--V Eigenvalues -- 1.18331 1.18885 1.19731 1.21781 1.21808 1 1 C 1S 0.00000 0.00000 0.00000 -0.01120 0.00000 2 2S 0.00000 0.00000 0.00000 -0.04338 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.22526 0.11927 0.07053 0.00000 0.07206 5 2PZ 0.00000 0.00000 0.00000 -0.12878 0.00000 6 3S 0.00000 0.00000 0.00000 1.19079 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.52282 -0.40833 -0.06946 0.00000 -0.30553 9 3PZ 0.00000 0.00000 0.00000 -1.13753 0.00000 10 2 C 1S 0.00000 0.00000 0.00000 0.01120 0.00000 11 2S 0.00000 0.00000 0.00000 0.04338 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.22526 0.11927 -0.07053 0.00000 0.07206 14 2PZ 0.00000 0.00000 0.00000 -0.12878 0.00000 15 3S 0.00000 0.00000 0.00000 -1.19079 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY -0.52282 -0.40833 0.06946 0.00000 -0.30553 18 3PZ 0.00000 0.00000 0.00000 -1.13753 0.00000 19 3 C 1S 0.01925 0.00466 -0.00120 -0.00234 0.00851 20 2S 0.07964 0.07928 0.12176 -0.01758 -0.00424 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.04051 -0.15195 -0.17059 0.18802 0.00920 23 2PZ -0.23829 -0.22472 -0.08840 0.19763 -0.16555 24 3S 0.47722 -0.50682 -0.73398 -0.09900 0.17455 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.57572 0.68426 0.73756 -0.42480 -0.27076 27 3PZ 1.27709 1.13712 0.65408 -0.51058 0.62847 28 4 C 1S -0.01925 -0.00466 0.00120 -0.00234 -0.00851 29 2S -0.07964 -0.07928 -0.12176 -0.01758 0.00424 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.04051 -0.15195 -0.17059 -0.18802 0.00920 32 2PZ 0.23829 0.22472 0.08840 0.19763 0.16555 33 3S -0.47722 0.50682 0.73398 -0.09900 -0.17455 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.57572 0.68426 0.73756 0.42480 -0.27076 36 3PZ -1.27709 -1.13712 -0.65408 -0.51058 -0.62847 37 5 C 1S 0.00989 -0.00382 -0.00517 0.00303 0.00351 38 2S -0.00125 0.01600 0.08823 -0.05130 -0.12873 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.50885 -0.20178 -0.01999 0.18908 -0.36854 41 2PZ 0.29858 -0.03683 -0.10164 0.07960 0.03332 42 3S -1.20575 -0.45996 -0.53555 0.45261 0.31495 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 1.74248 0.46966 0.15145 -0.51436 0.58339 45 3PZ -0.89010 0.05831 0.14509 0.00148 -0.16972 46 6 C 1S -0.00989 0.00382 0.00517 0.00303 -0.00351 47 2S 0.00125 -0.01600 -0.08823 -0.05130 0.12873 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.50885 -0.20178 -0.01999 -0.18908 -0.36854 50 2PZ -0.29858 0.03683 0.10164 0.07960 -0.03332 51 3S 1.20575 0.45996 0.53555 0.45261 -0.31495 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.74248 0.46966 0.15145 0.51436 0.58339 54 3PZ 0.89010 -0.05831 -0.14509 0.00148 0.16972 55 7 C 1S -0.00989 -0.00382 0.00517 -0.00303 0.00351 56 2S 0.00125 0.01600 -0.08823 0.05130 -0.12873 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.50885 -0.20178 0.01999 -0.18908 -0.36854 59 2PZ 0.29858 0.03683 -0.10164 0.07960 -0.03332 60 3S 1.20575 -0.45996 0.53555 -0.45261 0.31495 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY -1.74248 0.46966 -0.15145 0.51436 0.58339 63 3PZ -0.89010 -0.05831 0.14509 0.00148 0.16972 64 8 C 1S 0.00989 0.00382 -0.00517 -0.00303 -0.00351 65 2S -0.00125 -0.01600 0.08823 0.05130 0.12873 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.50885 -0.20178 0.01999 0.18908 -0.36854 68 2PZ -0.29858 -0.03683 0.10164 0.07960 0.03332 69 3S -1.20575 0.45996 -0.53555 -0.45261 -0.31495 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -1.74248 0.46966 -0.15145 -0.51436 0.58339 72 3PZ 0.89010 0.05831 -0.14509 0.00148 -0.16972 73 9 C 1S -0.01925 0.00466 0.00120 0.00234 0.00851 74 2S -0.07964 0.07928 -0.12176 0.01758 -0.00424 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.04051 -0.15195 0.17059 -0.18802 0.00920 77 2PZ -0.23829 0.22472 -0.08840 0.19763 0.16555 78 3S -0.47722 -0.50682 0.73398 0.09900 0.17455 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.57572 0.68426 -0.73756 0.42480 -0.27076 81 3PZ 1.27709 -1.13712 0.65408 -0.51058 -0.62847 82 10 C 1S 0.01925 -0.00466 -0.00120 0.00234 -0.00851 83 2S 0.07964 -0.07928 0.12176 0.01758 0.00424 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.04051 -0.15195 0.17059 0.18802 0.00920 86 2PZ 0.23829 -0.22472 0.08840 0.19763 -0.16555 87 3S 0.47722 0.50682 -0.73398 0.09900 -0.17455 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.57572 0.68426 -0.73756 -0.42480 -0.27076 90 3PZ -1.27709 1.13712 -0.65408 -0.51058 0.62847 91 11 C 1S -0.00280 -0.00885 -0.00267 0.01656 -0.00651 92 2S -0.01379 0.04357 0.13532 -0.19367 -0.18211 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.06401 0.15712 0.36147 -0.21066 -0.47363 95 2PZ -0.07358 -0.52922 -0.49988 0.46887 0.08468 96 3S 0.78806 0.82317 0.70215 0.29919 -0.12980 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.02917 -0.35985 -0.85813 0.47487 1.30527 99 3PZ 0.63191 1.86518 1.79170 -0.98037 -0.25545 100 12 C 1S 0.00280 0.00885 0.00267 0.01656 0.00651 101 2S 0.01379 -0.04357 -0.13532 -0.19367 0.18211 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.06401 0.15712 0.36147 0.21066 -0.47363 104 2PZ 0.07358 0.52922 0.49988 0.46887 -0.08468 105 3S -0.78806 -0.82317 -0.70215 0.29919 0.12980 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.02917 -0.35985 -0.85813 -0.47487 1.30527 108 3PZ -0.63191 -1.86518 -1.79170 -0.98037 0.25545 109 13 C 1S -0.00280 0.00885 -0.00267 -0.01656 0.00651 110 2S -0.01379 -0.04357 0.13532 0.19367 0.18211 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.06401 0.15712 -0.36147 -0.21066 -0.47363 113 2PZ 0.07358 -0.52922 0.49988 0.46887 0.08468 114 3S 0.78806 -0.82317 0.70215 -0.29919 0.12980 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.02917 -0.35985 0.85813 0.47487 1.30527 117 3PZ -0.63191 1.86518 -1.79170 -0.98037 -0.25545 118 14 C 1S 0.00280 -0.00885 0.00267 -0.01656 -0.00651 119 2S 0.01379 0.04357 -0.13532 0.19367 -0.18211 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.06401 0.15712 -0.36147 0.21066 -0.47363 122 2PZ -0.07358 0.52922 -0.49988 0.46887 -0.08468 123 3S -0.78806 0.82317 -0.70215 -0.29919 -0.12980 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.02917 -0.35985 0.85813 -0.47487 1.30527 126 3PZ 0.63191 -1.86518 1.79170 -0.98037 0.25545 127 15 H 1S 0.20166 0.13721 -0.03511 -0.03598 0.24446 128 2S -1.05211 -0.28574 0.08376 0.20080 -0.60946 129 16 H 1S -0.20166 -0.13721 0.03511 -0.03598 -0.24446 130 2S 1.05211 0.28574 -0.08376 0.20080 0.60946 131 17 H 1S -0.20166 0.13721 0.03511 0.03598 0.24446 132 2S 1.05211 -0.28574 -0.08376 -0.20080 -0.60946 133 18 H 1S 0.20166 -0.13721 -0.03511 0.03598 -0.24446 134 2S -1.05211 0.28574 0.08376 -0.20080 0.60946 135 19 H 1S 0.02438 -0.19013 -0.16012 0.24711 0.04234 136 2S 0.12663 0.95279 1.10450 -0.94437 -0.61335 137 20 H 1S -0.02438 0.19013 0.16012 0.24711 -0.04234 138 2S -0.12663 -0.95279 -1.10450 -0.94437 0.61335 139 21 H 1S 0.02438 0.19013 -0.16012 -0.24711 -0.04234 140 2S 0.12663 -0.95279 1.10450 0.94437 0.61335 141 22 H 1S -0.02438 -0.19013 0.16012 -0.24711 0.04234 142 2S -0.12663 0.95279 -1.10450 0.94437 -0.61335 111 112 113 114 115 (B2G)--V (AG)--V (B3G)--V (B2U)--V (AG)--V Eigenvalues -- 1.22047 1.23259 1.26016 1.28832 1.30208 1 1 C 1S 0.00000 0.00619 0.00000 0.00000 0.00076 2 2S 0.00000 -0.13468 0.00000 0.00000 -0.02823 3 2PX -0.71904 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.14624 0.01861 0.00000 5 2PZ 0.00000 -0.02544 0.00000 0.00000 -0.10045 6 3S 0.00000 0.98802 0.00000 0.00000 0.54007 7 3PX 2.01772 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.78296 -0.30703 0.00000 9 3PZ 0.00000 0.33880 0.00000 0.00000 0.51071 10 2 C 1S 0.00000 0.00619 0.00000 0.00000 0.00076 11 2S 0.00000 -0.13468 0.00000 0.00000 -0.02823 12 2PX 0.71904 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.14624 0.01861 0.00000 14 2PZ 0.00000 0.02544 0.00000 0.00000 0.10045 15 3S 0.00000 0.98802 0.00000 0.00000 0.54007 16 3PX -2.01772 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.78296 -0.30703 0.00000 18 3PZ 0.00000 -0.33880 0.00000 0.00000 -0.51071 19 3 C 1S 0.00000 0.00089 0.01270 0.00303 0.00674 20 2S 0.00000 0.09469 0.29513 0.10716 0.07424 21 2PX -0.25767 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.01220 -0.00781 0.01092 -0.02436 23 2PZ 0.00000 0.04489 -0.08914 -0.10796 -0.05951 24 3S 0.00000 -0.44219 -0.27776 -0.01171 -0.35674 25 3PX 1.01559 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.60832 -0.52065 -0.24736 0.06837 27 3PZ 0.00000 -0.24794 0.08872 0.07643 -0.07609 28 4 C 1S 0.00000 0.00089 -0.01270 -0.00303 0.00674 29 2S 0.00000 0.09469 -0.29513 -0.10716 0.07424 30 2PX -0.25767 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.01220 -0.00781 0.01092 0.02436 32 2PZ 0.00000 0.04489 0.08914 0.10796 -0.05951 33 3S 0.00000 -0.44219 0.27776 0.01171 -0.35674 34 3PX 1.01559 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.60832 -0.52065 -0.24736 -0.06837 36 3PZ 0.00000 -0.24794 -0.08872 -0.07643 -0.07609 37 5 C 1S 0.00000 0.00025 -0.00481 -0.00347 -0.00361 38 2S 0.00000 0.40726 0.36591 0.55657 0.45307 39 2PX 0.15419 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.39526 -0.04311 0.25869 0.16132 41 2PZ 0.00000 -0.10984 -0.25662 -0.30722 -0.29527 42 3S 0.00000 -0.96936 0.20454 -0.89306 -0.81088 43 3PX -0.59161 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.55348 -0.35634 -0.53612 -0.43620 45 3PZ 0.00000 0.38917 0.57746 0.52444 0.55852 46 6 C 1S 0.00000 0.00025 0.00481 0.00347 -0.00361 47 2S 0.00000 0.40726 -0.36591 -0.55657 0.45307 48 2PX 0.15419 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.39526 -0.04311 0.25869 -0.16132 50 2PZ 0.00000 -0.10984 0.25662 0.30722 -0.29527 51 3S 0.00000 -0.96936 -0.20454 0.89306 -0.81088 52 3PX -0.59161 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.55348 -0.35634 -0.53612 0.43620 54 3PZ 0.00000 0.38917 -0.57746 -0.52444 0.55852 55 7 C 1S 0.00000 0.00025 0.00481 -0.00347 -0.00361 56 2S 0.00000 0.40726 -0.36591 0.55657 0.45307 57 2PX -0.15419 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.39526 0.04311 0.25869 0.16132 59 2PZ 0.00000 0.10984 -0.25662 0.30722 0.29527 60 3S 0.00000 -0.96936 -0.20454 -0.89306 -0.81088 61 3PX 0.59161 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.55348 0.35634 -0.53612 -0.43620 63 3PZ 0.00000 -0.38917 0.57746 -0.52444 -0.55852 64 8 C 1S 0.00000 0.00025 -0.00481 0.00347 -0.00361 65 2S 0.00000 0.40726 0.36591 -0.55657 0.45307 66 2PX -0.15419 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 -0.39526 0.04311 0.25869 -0.16132 68 2PZ 0.00000 0.10984 0.25662 -0.30722 0.29527 69 3S 0.00000 -0.96936 0.20454 0.89306 -0.81088 70 3PX 0.59161 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.55348 0.35634 -0.53612 0.43620 72 3PZ 0.00000 -0.38917 -0.57746 0.52444 -0.55852 73 9 C 1S 0.00000 0.00089 -0.01270 0.00303 0.00674 74 2S 0.00000 0.09469 -0.29513 0.10716 0.07424 75 2PX 0.25767 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.01220 0.00781 0.01092 -0.02436 77 2PZ 0.00000 -0.04489 -0.08914 0.10796 0.05951 78 3S 0.00000 -0.44219 0.27776 -0.01171 -0.35674 79 3PX -1.01559 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.60832 0.52065 -0.24736 0.06837 81 3PZ 0.00000 0.24794 0.08872 -0.07643 0.07609 82 10 C 1S 0.00000 0.00089 0.01270 -0.00303 0.00674 83 2S 0.00000 0.09469 0.29513 -0.10716 0.07424 84 2PX 0.25767 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.01220 0.00781 0.01092 0.02436 86 2PZ 0.00000 -0.04489 0.08914 -0.10796 0.05951 87 3S 0.00000 -0.44219 -0.27776 0.01171 -0.35674 88 3PX -1.01559 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.60832 0.52065 -0.24736 -0.06837 90 3PZ 0.00000 0.24794 -0.08872 0.07643 0.07609 91 11 C 1S 0.00000 -0.00510 -0.00479 0.00009 0.00499 92 2S 0.00000 0.31919 -0.06975 -0.06280 -0.49433 93 2PX -0.01351 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.22232 -0.44320 -0.30807 -0.28245 95 2PZ 0.00000 -0.23861 -0.18068 -0.11085 0.13844 96 3S 0.00000 -0.72680 -0.88572 -0.64316 0.96943 97 3PX -0.13093 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.56761 1.48857 1.05707 0.63421 99 3PZ 0.00000 0.50340 0.05691 -0.05960 -0.39191 100 12 C 1S 0.00000 -0.00510 0.00479 -0.00009 0.00499 101 2S 0.00000 0.31919 0.06975 0.06280 -0.49433 102 2PX -0.01351 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.22232 -0.44320 -0.30807 0.28245 104 2PZ 0.00000 -0.23861 0.18068 0.11085 0.13844 105 3S 0.00000 -0.72680 0.88572 0.64316 0.96943 106 3PX -0.13093 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.56761 1.48857 1.05707 -0.63421 108 3PZ 0.00000 0.50340 -0.05691 0.05960 -0.39191 109 13 C 1S 0.00000 -0.00510 -0.00479 -0.00009 0.00499 110 2S 0.00000 0.31919 -0.06975 0.06280 -0.49433 111 2PX 0.01351 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 -0.22232 0.44320 -0.30807 0.28245 113 2PZ 0.00000 0.23861 0.18068 -0.11085 -0.13844 114 3S 0.00000 -0.72680 -0.88572 0.64316 0.96943 115 3PX 0.13093 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.56761 -1.48857 1.05707 -0.63421 117 3PZ 0.00000 -0.50340 -0.05691 -0.05960 0.39191 118 14 C 1S 0.00000 -0.00510 0.00479 0.00009 0.00499 119 2S 0.00000 0.31919 0.06975 -0.06280 -0.49433 120 2PX 0.01351 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.22232 0.44320 -0.30807 -0.28245 122 2PZ 0.00000 0.23861 -0.18068 0.11085 -0.13844 123 3S 0.00000 -0.72680 0.88572 -0.64316 0.96943 124 3PX 0.13093 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 -0.56761 -1.48857 1.05707 0.63421 126 3PZ 0.00000 -0.50340 0.05691 0.05960 0.39191 127 15 H 1S 0.00000 -0.23448 0.03583 -0.11734 -0.03081 128 2S 0.00000 0.77035 0.35790 0.73526 0.58479 129 16 H 1S 0.00000 -0.23448 -0.03583 0.11734 -0.03081 130 2S 0.00000 0.77035 -0.35790 -0.73526 0.58479 131 17 H 1S 0.00000 -0.23448 -0.03583 -0.11734 -0.03081 132 2S 0.00000 0.77035 -0.35790 0.73526 0.58479 133 18 H 1S 0.00000 -0.23448 0.03583 0.11734 -0.03081 134 2S 0.00000 0.77035 0.35790 -0.73526 0.58479 135 19 H 1S 0.00000 -0.06065 -0.13186 -0.08329 0.02353 136 2S 0.00000 0.63254 -0.29781 -0.26895 -0.66415 137 20 H 1S 0.00000 -0.06065 0.13186 0.08329 0.02353 138 2S 0.00000 0.63254 0.29781 0.26895 -0.66415 139 21 H 1S 0.00000 -0.06065 -0.13186 0.08329 0.02353 140 2S 0.00000 0.63254 -0.29781 0.26895 -0.66415 141 22 H 1S 0.00000 -0.06065 0.13186 -0.08329 0.02353 142 2S 0.00000 0.63254 0.29781 -0.26895 -0.66415 116 117 118 119 120 (B1U)--V (B3G)--V (B1U)--V (B3G)--V (B2U)--V Eigenvalues -- 1.30433 1.34824 1.38714 1.41313 1.42263 1 1 C 1S -0.00843 0.00000 -0.00381 0.00000 0.00000 2 2S 0.01450 0.00000 0.16280 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00769 0.00000 -0.21347 0.03752 5 2PZ -0.35817 0.00000 -0.03945 0.00000 0.00000 6 3S -0.67554 0.00000 0.03796 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.44354 0.00000 3.49814 0.32645 9 3PZ 1.70918 0.00000 -2.07642 0.00000 0.00000 10 2 C 1S 0.00843 0.00000 0.00381 0.00000 0.00000 11 2S -0.01450 0.00000 -0.16280 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00769 0.00000 0.21347 0.03752 14 2PZ -0.35817 0.00000 -0.03945 0.00000 0.00000 15 3S 0.67554 0.00000 -0.03796 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.44354 0.00000 -3.49814 0.32645 18 3PZ 1.70918 0.00000 -2.07642 0.00000 0.00000 19 3 C 1S -0.00691 -0.00580 -0.01196 -0.02455 -0.00915 20 2S -0.04189 -0.45450 -0.47111 -0.63569 -0.35668 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.22186 -0.25616 -0.17440 0.17696 -0.14770 23 2PZ 0.15901 0.05643 0.04509 -0.34377 0.07419 24 3S 0.38147 1.78512 1.38301 1.77524 1.25462 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.59015 1.19331 1.71318 -1.16240 0.57437 27 3PZ -0.37581 -0.62234 -0.00374 2.45758 -0.88194 28 4 C 1S -0.00691 0.00580 -0.01196 0.02455 0.00915 29 2S -0.04189 0.45450 -0.47111 0.63569 0.35668 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.22186 -0.25616 0.17440 0.17696 -0.14770 32 2PZ 0.15901 -0.05643 0.04509 0.34377 -0.07419 33 3S 0.38147 -1.78512 1.38301 -1.77524 -1.25462 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.59015 1.19331 -1.71318 -1.16240 0.57437 36 3PZ -0.37581 0.62234 -0.00374 -2.45758 0.88194 37 5 C 1S 0.00922 -0.01900 -0.02304 -0.01198 0.00560 38 2S -0.17580 -0.34068 -0.67613 -0.35286 0.20167 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.14799 -0.27160 -0.18894 0.09427 -0.07149 41 2PZ 0.34360 -0.33863 -0.26174 -0.11902 -0.12523 42 3S -0.03011 1.17001 1.33162 -0.24441 -0.85501 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -0.12100 1.13487 1.49687 0.12626 -0.04537 45 3PZ -0.99014 2.13427 2.13766 -0.58721 0.62288 46 6 C 1S 0.00922 0.01900 -0.02304 0.01198 -0.00560 47 2S -0.17580 0.34068 -0.67613 0.35286 -0.20167 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.14799 -0.27160 0.18894 0.09427 -0.07149 50 2PZ 0.34360 0.33863 -0.26174 0.11902 0.12523 51 3S -0.03011 -1.17001 1.33162 0.24441 0.85501 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.12100 1.13487 -1.49687 0.12626 -0.04537 54 3PZ -0.99014 -2.13427 2.13766 0.58721 -0.62288 55 7 C 1S -0.00922 0.01900 0.02304 0.01198 0.00560 56 2S 0.17580 0.34068 0.67613 0.35286 0.20167 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.14799 0.27160 0.18894 -0.09427 -0.07149 59 2PZ 0.34360 -0.33863 -0.26174 -0.11902 0.12523 60 3S 0.03011 -1.17001 -1.33162 0.24441 -0.85501 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.12100 -1.13487 -1.49687 -0.12626 -0.04537 63 3PZ -0.99014 2.13427 2.13766 -0.58721 -0.62288 64 8 C 1S -0.00922 -0.01900 0.02304 -0.01198 -0.00560 65 2S 0.17580 -0.34068 0.67613 -0.35286 -0.20167 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.14799 0.27160 -0.18894 -0.09427 -0.07149 68 2PZ 0.34360 0.33863 -0.26174 0.11902 -0.12523 69 3S 0.03011 1.17001 -1.33162 -0.24441 0.85501 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.12100 -1.13487 1.49687 -0.12626 -0.04537 72 3PZ -0.99014 -2.13427 2.13766 0.58721 0.62288 73 9 C 1S 0.00691 0.00580 0.01196 0.02455 -0.00915 74 2S 0.04189 0.45450 0.47111 0.63569 -0.35668 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.22186 0.25616 0.17440 -0.17696 -0.14770 77 2PZ 0.15901 0.05643 0.04509 -0.34377 -0.07419 78 3S -0.38147 -1.78512 -1.38301 -1.77524 1.25462 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.59015 -1.19331 -1.71318 1.16240 0.57437 81 3PZ -0.37581 -0.62234 -0.00374 2.45758 0.88194 82 10 C 1S 0.00691 -0.00580 0.01196 -0.02455 0.00915 83 2S 0.04189 -0.45450 0.47111 -0.63569 0.35668 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.22186 0.25616 -0.17440 -0.17696 -0.14770 86 2PZ 0.15901 -0.05643 0.04509 0.34377 0.07419 87 3S -0.38147 1.78512 -1.38301 1.77524 -1.25462 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.59015 -1.19331 1.71318 1.16240 0.57437 90 3PZ -0.37581 0.62234 -0.00374 -2.45758 -0.88194 91 11 C 1S -0.00233 0.00231 0.01436 -0.00319 -0.00807 92 2S 0.48756 -0.39291 0.29393 0.15016 -0.69683 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.26055 0.07517 0.00912 -0.16334 0.24393 95 2PZ -0.04623 0.05520 0.11122 -0.14498 0.12206 96 3S -1.18287 0.69584 -0.52958 -0.38315 1.60809 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.65773 -0.67738 -0.27277 1.22764 -1.17813 99 3PZ 0.16552 -0.86178 -0.12729 1.36188 -1.37679 100 12 C 1S -0.00233 -0.00231 0.01436 0.00319 0.00807 101 2S 0.48756 0.39291 0.29393 -0.15016 0.69683 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.26055 0.07517 -0.00912 -0.16334 0.24393 104 2PZ -0.04623 -0.05520 0.11122 0.14498 -0.12206 105 3S -1.18287 -0.69584 -0.52958 0.38315 -1.60809 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.65773 -0.67738 0.27277 1.22764 -1.17813 108 3PZ 0.16552 0.86178 -0.12729 -1.36188 1.37679 109 13 C 1S 0.00233 0.00231 -0.01436 -0.00319 0.00807 110 2S -0.48756 -0.39291 -0.29393 0.15016 0.69683 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.26055 -0.07517 0.00912 0.16334 0.24393 113 2PZ -0.04623 -0.05520 0.11122 0.14498 0.12206 114 3S 1.18287 0.69584 0.52958 -0.38315 -1.60809 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.65773 0.67738 -0.27277 -1.22764 -1.17813 117 3PZ 0.16552 0.86178 -0.12729 -1.36188 -1.37679 118 14 C 1S 0.00233 -0.00231 -0.01436 0.00319 -0.00807 119 2S -0.48756 0.39291 -0.29393 -0.15016 -0.69683 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.26055 -0.07517 -0.00912 0.16334 0.24393 122 2PZ -0.04623 0.05520 0.11122 -0.14498 -0.12206 123 3S 1.18287 -0.69584 0.52958 0.38315 1.60809 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.65773 0.67738 0.27277 -1.22764 -1.17813 126 3PZ 0.16552 -0.86178 -0.12729 1.36188 1.37679 127 15 H 1S -0.06209 -0.07993 -0.19006 -0.07650 0.20636 128 2S -0.21010 -0.12013 -0.30048 -0.06581 0.15426 129 16 H 1S -0.06209 0.07993 -0.19006 0.07650 -0.20636 130 2S -0.21010 0.12013 -0.30048 0.06581 -0.15426 131 17 H 1S 0.06209 0.07993 0.19006 0.07650 0.20636 132 2S 0.21010 0.12013 0.30048 0.06581 0.15426 133 18 H 1S 0.06209 -0.07993 0.19006 -0.07650 -0.20636 134 2S 0.21010 -0.12013 0.30048 -0.06581 -0.15426 135 19 H 1S 0.08381 -0.15800 0.08802 0.18426 -0.31316 136 2S 0.50184 -0.20659 0.06103 0.18955 -0.33751 137 20 H 1S 0.08381 0.15800 0.08802 -0.18426 0.31316 138 2S 0.50184 0.20659 0.06103 -0.18955 0.33751 139 21 H 1S -0.08381 -0.15800 -0.08802 0.18426 0.31316 140 2S -0.50184 -0.20659 -0.06103 0.18955 0.33751 141 22 H 1S -0.08381 0.15800 -0.08802 -0.18426 -0.31316 142 2S -0.50184 0.20659 -0.06103 -0.18955 -0.33751 121 122 123 124 125 (AG)--V (B1U)--V (B3G)--V (AG)--V (B2U)--V Eigenvalues -- 1.43729 1.49730 1.50016 1.56818 1.58070 1 1 C 1S -0.03947 0.02035 0.00000 0.00386 0.00000 2 2S -1.15969 0.72370 0.00000 -0.11269 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00904 0.00000 0.18580 5 2PZ -0.10238 -0.17551 0.00000 0.31991 0.00000 6 3S 1.97558 -1.29009 0.00000 -0.01963 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.25038 0.00000 0.04324 9 3PZ 0.31659 1.82158 0.00000 -0.43474 0.00000 10 2 C 1S -0.03947 -0.02035 0.00000 0.00386 0.00000 11 2S -1.15969 -0.72370 0.00000 -0.11269 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.00904 0.00000 0.18580 14 2PZ 0.10238 -0.17551 0.00000 -0.31991 0.00000 15 3S 1.97558 1.29009 0.00000 -0.01963 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.25038 0.00000 0.04324 18 3PZ -0.31659 1.82158 0.00000 0.43474 0.00000 19 3 C 1S -0.00466 -0.01621 0.01116 0.02806 0.02569 20 2S -0.00951 -0.44818 0.39542 0.54279 0.75465 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.23001 0.06782 -0.11862 -0.09720 0.01690 23 2PZ 0.06682 -0.02869 0.15045 -0.21737 -0.00559 24 3S 0.15827 0.43449 0.17070 -1.29095 -1.31913 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.42988 -1.63753 1.19362 0.64002 -0.47987 27 3PZ -0.25814 -1.02293 0.20729 1.42872 -0.85503 28 4 C 1S -0.00466 -0.01621 -0.01116 0.02806 -0.02569 29 2S -0.00951 -0.44818 -0.39542 0.54279 -0.75465 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.23001 -0.06782 -0.11862 0.09720 0.01690 32 2PZ 0.06682 -0.02869 -0.15045 -0.21737 0.00559 33 3S 0.15827 0.43449 -0.17070 -1.29095 1.31913 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.42988 1.63753 1.19362 -0.64002 -0.47987 36 3PZ -0.25814 -1.02293 -0.20729 1.42872 0.85503 37 5 C 1S 0.00677 0.00672 -0.01495 0.00294 -0.01904 38 2S 0.45852 0.19306 -0.42095 0.12227 -0.60392 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.28254 0.06925 -0.11419 -0.04943 0.16555 41 2PZ 0.03440 -0.04043 -0.08016 0.20455 -0.11498 42 3S -0.54910 0.53128 0.82484 -0.17727 1.34349 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.51551 -1.58224 1.60604 0.63669 -0.85635 45 3PZ 0.00374 -0.36053 1.08255 -0.61471 0.07275 46 6 C 1S 0.00677 0.00672 0.01495 0.00294 0.01904 47 2S 0.45852 0.19306 0.42095 0.12227 0.60392 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.28254 -0.06925 -0.11419 0.04943 0.16555 50 2PZ 0.03440 -0.04043 0.08016 0.20455 0.11498 51 3S -0.54910 0.53128 -0.82484 -0.17727 -1.34349 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.51551 1.58224 1.60604 -0.63669 -0.85635 54 3PZ 0.00374 -0.36053 -1.08255 -0.61471 -0.07275 55 7 C 1S 0.00677 -0.00672 0.01495 0.00294 -0.01904 56 2S 0.45852 -0.19306 0.42095 0.12227 -0.60392 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.28254 -0.06925 0.11419 -0.04943 0.16555 59 2PZ -0.03440 -0.04043 -0.08016 -0.20455 0.11498 60 3S -0.54910 -0.53128 -0.82484 -0.17727 1.34349 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.51551 1.58224 -1.60604 0.63669 -0.85635 63 3PZ -0.00374 -0.36053 1.08255 0.61471 -0.07275 64 8 C 1S 0.00677 -0.00672 -0.01495 0.00294 0.01904 65 2S 0.45852 -0.19306 -0.42095 0.12227 0.60392 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.28254 0.06925 0.11419 0.04943 0.16555 68 2PZ -0.03440 -0.04043 0.08016 -0.20455 -0.11498 69 3S -0.54910 -0.53128 0.82484 -0.17727 -1.34349 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -0.51551 -1.58224 -1.60604 -0.63669 -0.85635 72 3PZ -0.00374 -0.36053 -1.08255 0.61471 0.07275 73 9 C 1S -0.00466 0.01621 -0.01116 0.02806 0.02569 74 2S -0.00951 0.44818 -0.39542 0.54279 0.75465 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.23001 -0.06782 0.11862 -0.09720 0.01690 77 2PZ -0.06682 -0.02869 0.15045 0.21737 0.00559 78 3S 0.15827 -0.43449 -0.17070 -1.29095 -1.31913 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.42988 1.63753 -1.19362 0.64002 -0.47987 81 3PZ 0.25814 -1.02293 0.20729 -1.42872 0.85503 82 10 C 1S -0.00466 0.01621 0.01116 0.02806 -0.02569 83 2S -0.00951 0.44818 0.39542 0.54279 -0.75465 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.23001 0.06782 0.11862 0.09720 0.01690 86 2PZ -0.06682 -0.02869 -0.15045 0.21737 -0.00559 87 3S 0.15827 -0.43449 0.17070 -1.29095 1.31913 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.42988 -1.63753 -1.19362 -0.64002 -0.47987 90 3PZ 0.25814 -1.02293 -0.20729 -1.42872 -0.85503 91 11 C 1S 0.01631 0.02735 0.01177 -0.04300 -0.00017 92 2S 0.28359 0.52439 0.54252 -0.65549 0.06564 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.05134 -0.17403 -0.17087 0.14300 0.00307 95 2PZ 0.05257 0.05269 -0.00402 -0.03622 0.12226 96 3S -0.38257 -1.05399 -0.95118 1.68165 -0.61047 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.07342 0.45731 0.24546 -0.16764 0.49953 99 3PZ -0.29545 -0.88024 0.62166 1.01111 -1.16441 100 12 C 1S 0.01631 0.02735 -0.01177 -0.04300 0.00017 101 2S 0.28359 0.52439 -0.54252 -0.65549 -0.06564 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.05134 0.17403 -0.17087 -0.14300 0.00307 104 2PZ 0.05257 0.05269 0.00402 -0.03622 -0.12226 105 3S -0.38257 -1.05399 0.95118 1.68165 0.61047 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.07342 -0.45731 0.24546 0.16764 0.49953 108 3PZ -0.29545 -0.88024 -0.62166 1.01111 1.16441 109 13 C 1S 0.01631 -0.02735 0.01177 -0.04300 0.00017 110 2S 0.28359 -0.52439 0.54252 -0.65549 -0.06564 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.05134 -0.17403 0.17087 -0.14300 0.00307 113 2PZ -0.05257 0.05269 0.00402 0.03622 0.12226 114 3S -0.38257 1.05399 -0.95118 1.68165 0.61047 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.07342 0.45731 -0.24546 0.16764 0.49953 117 3PZ 0.29545 -0.88024 -0.62166 -1.01111 -1.16441 118 14 C 1S 0.01631 -0.02735 -0.01177 -0.04300 -0.00017 119 2S 0.28359 -0.52439 -0.54252 -0.65549 0.06564 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.05134 0.17403 0.17087 0.14300 0.00307 122 2PZ -0.05257 0.05269 -0.00402 0.03622 -0.12226 123 3S -0.38257 1.05399 0.95118 1.68165 -0.61047 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.07342 -0.45731 -0.24546 -0.16764 0.49953 126 3PZ 0.29545 -0.88024 0.62166 -1.01111 1.16441 127 15 H 1S -0.03071 0.36686 -0.39715 -0.26468 0.10007 128 2S -0.17701 0.35480 -0.40159 -0.26138 0.13943 129 16 H 1S -0.03071 0.36686 0.39715 -0.26468 -0.10007 130 2S -0.17701 0.35480 0.40159 -0.26138 -0.13943 131 17 H 1S -0.03071 -0.36686 0.39715 -0.26468 0.10007 132 2S -0.17701 -0.35480 0.40159 -0.26138 0.13943 133 18 H 1S -0.03071 -0.36686 -0.39715 -0.26468 -0.10007 134 2S -0.17701 -0.35480 -0.40159 -0.26138 -0.13943 135 19 H 1S -0.07419 -0.23207 0.23165 0.13715 -0.35581 136 2S -0.05537 -0.18979 0.23253 0.13308 -0.34844 137 20 H 1S -0.07419 -0.23207 -0.23165 0.13715 0.35581 138 2S -0.05537 -0.18979 -0.23253 0.13308 0.34844 139 21 H 1S -0.07419 0.23207 0.23165 0.13715 0.35581 140 2S -0.05537 0.18979 0.23253 0.13308 0.34844 141 22 H 1S -0.07419 0.23207 -0.23165 0.13715 -0.35581 142 2S -0.05537 0.18979 -0.23253 0.13308 -0.34844 126 127 128 129 130 (B2U)--V (B1U)--V (AG)--V (B3G)--V (B2U)--V Eigenvalues -- 1.59781 1.62319 1.68472 1.68616 1.70705 1 1 C 1S 0.00000 -0.02290 -0.01418 0.00000 0.00000 2 2S 0.00000 -0.19331 -0.36618 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.59819 0.00000 0.00000 -0.05748 0.32180 5 2PZ 0.00000 -0.57336 -0.14367 0.00000 0.00000 6 3S 0.00000 1.37036 -0.83170 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 2.50947 0.00000 0.00000 3.15213 -0.01702 9 3PZ 0.00000 2.46453 -0.39692 0.00000 0.00000 10 2 C 1S 0.00000 0.02290 -0.01418 0.00000 0.00000 11 2S 0.00000 0.19331 -0.36618 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY -0.59819 0.00000 0.00000 0.05748 0.32180 14 2PZ 0.00000 -0.57336 0.14367 0.00000 0.00000 15 3S 0.00000 -1.37036 -0.83170 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 2.50947 0.00000 0.00000 -3.15213 -0.01702 18 3PZ 0.00000 2.46453 0.39692 0.00000 0.00000 19 3 C 1S 0.03205 -0.00512 0.02171 -0.00198 -0.00048 20 2S 0.52614 -0.11027 0.62527 0.39371 -0.18161 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.40126 0.05785 0.33341 0.16478 -0.33413 23 2PZ 0.00768 -0.44101 0.00934 -0.25308 0.16883 24 3S -1.18979 -0.05582 -1.87473 0.52209 0.97294 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 2.05789 -1.08278 -2.33289 -1.90755 2.20088 27 3PZ -0.74287 1.71221 -0.43849 1.91748 -0.49344 28 4 C 1S -0.03205 -0.00512 0.02171 0.00198 0.00048 29 2S -0.52614 -0.11027 0.62527 -0.39371 0.18161 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.40126 -0.05785 -0.33341 0.16478 -0.33413 32 2PZ -0.00768 -0.44101 0.00934 0.25308 -0.16883 33 3S 1.18979 -0.05582 -1.87473 -0.52209 -0.97294 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 2.05789 1.08278 2.33289 -1.90755 2.20088 36 3PZ 0.74287 1.71221 -0.43849 -1.91748 0.49344 37 5 C 1S 0.02756 -0.01375 -0.02965 -0.01878 0.01518 38 2S 0.39806 -0.38945 -0.45297 -0.41916 -0.01191 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.15216 0.18906 0.03302 0.06213 0.13215 41 2PZ 0.02559 -0.03221 0.00604 0.06252 -0.17060 42 3S -1.26972 0.10935 2.71115 0.42804 -1.94806 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.59660 -0.64074 -0.70857 0.18102 -0.13315 45 3PZ 0.37771 -0.96311 -0.92347 -1.61515 1.30797 46 6 C 1S -0.02756 -0.01375 -0.02965 0.01878 -0.01518 47 2S -0.39806 -0.38945 -0.45297 0.41916 0.01191 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.15216 -0.18906 -0.03302 0.06213 0.13215 50 2PZ -0.02559 -0.03221 0.00604 -0.06252 0.17060 51 3S 1.26972 0.10935 2.71115 -0.42804 1.94806 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.59660 0.64074 0.70857 0.18102 -0.13315 54 3PZ -0.37771 -0.96311 -0.92347 1.61515 -1.30797 55 7 C 1S 0.02756 0.01375 -0.02965 0.01878 0.01518 56 2S 0.39806 0.38945 -0.45297 0.41916 -0.01191 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.15216 -0.18906 0.03302 -0.06213 0.13215 59 2PZ -0.02559 -0.03221 -0.00604 0.06252 0.17060 60 3S -1.26972 -0.10935 2.71115 -0.42804 -1.94806 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.59660 0.64074 -0.70857 -0.18102 -0.13315 63 3PZ -0.37771 -0.96311 0.92347 -1.61515 -1.30797 64 8 C 1S -0.02756 0.01375 -0.02965 -0.01878 -0.01518 65 2S -0.39806 0.38945 -0.45297 -0.41916 0.01191 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.15216 0.18906 -0.03302 -0.06213 0.13215 68 2PZ 0.02559 -0.03221 -0.00604 -0.06252 -0.17060 69 3S 1.26972 -0.10935 2.71115 0.42804 1.94806 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.59660 -0.64074 0.70857 -0.18102 -0.13315 72 3PZ 0.37771 -0.96311 0.92347 1.61515 1.30797 73 9 C 1S 0.03205 0.00512 0.02171 0.00198 -0.00048 74 2S 0.52614 0.11027 0.62527 -0.39371 -0.18161 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.40126 -0.05785 0.33341 -0.16478 -0.33413 77 2PZ -0.00768 -0.44101 -0.00934 -0.25308 -0.16883 78 3S -1.18979 0.05582 -1.87473 -0.52209 0.97294 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 2.05789 1.08278 -2.33289 1.90755 2.20088 81 3PZ 0.74287 1.71221 0.43849 1.91748 0.49344 82 10 C 1S -0.03205 0.00512 0.02171 -0.00198 0.00048 83 2S -0.52614 0.11027 0.62527 0.39371 0.18161 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.40126 0.05785 -0.33341 -0.16478 -0.33413 86 2PZ 0.00768 -0.44101 -0.00934 0.25308 0.16883 87 3S 1.18979 0.05582 -1.87473 0.52209 -0.97294 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 2.05789 -1.08278 2.33289 1.90755 2.20088 90 3PZ -0.74287 1.71221 0.43849 -1.91748 -0.49344 91 11 C 1S 0.01049 -0.03774 0.00280 -0.01952 0.01517 92 2S 0.22445 -0.43061 0.10098 -0.26743 0.35278 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00611 0.00074 -0.15851 0.06748 -0.07874 95 2PZ 0.12235 0.00922 -0.01630 0.10479 0.02072 96 3S 0.28040 1.53241 0.24566 0.50067 -0.09352 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.64604 0.38746 0.96645 1.39146 -1.04333 99 3PZ -0.49057 0.55667 -0.58610 -0.51881 0.34214 100 12 C 1S -0.01049 -0.03774 0.00280 0.01952 -0.01517 101 2S -0.22445 -0.43061 0.10098 0.26743 -0.35278 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00611 -0.00074 0.15851 0.06748 -0.07874 104 2PZ -0.12235 0.00922 -0.01630 -0.10479 -0.02072 105 3S -0.28040 1.53241 0.24566 -0.50067 0.09352 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.64604 -0.38746 -0.96645 1.39146 -1.04333 108 3PZ 0.49057 0.55667 -0.58610 0.51881 -0.34214 109 13 C 1S -0.01049 0.03774 0.00280 -0.01952 -0.01517 110 2S -0.22445 0.43061 0.10098 -0.26743 -0.35278 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00611 0.00074 0.15851 -0.06748 -0.07874 113 2PZ 0.12235 0.00922 0.01630 -0.10479 0.02072 114 3S -0.28040 -1.53241 0.24566 0.50067 0.09352 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.64604 0.38746 -0.96645 -1.39146 -1.04333 117 3PZ -0.49057 0.55667 0.58610 0.51881 0.34214 118 14 C 1S 0.01049 0.03774 0.00280 0.01952 0.01517 119 2S 0.22445 0.43061 0.10098 0.26743 0.35278 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00611 -0.00074 -0.15851 -0.06748 -0.07874 122 2PZ -0.12235 0.00922 0.01630 0.10479 -0.02072 123 3S 0.28040 -1.53241 0.24566 -0.50067 -0.09352 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.64604 -0.38746 0.96645 -1.39146 -1.04333 126 3PZ 0.49057 0.55667 0.58610 -0.51881 -0.34214 127 15 H 1S 0.02770 0.00358 -0.22004 -0.30663 0.39550 128 2S -0.14512 0.05558 -0.07989 -0.35157 0.32597 129 16 H 1S -0.02770 0.00358 -0.22004 0.30663 -0.39550 130 2S 0.14512 0.05558 -0.07989 0.35157 -0.32597 131 17 H 1S 0.02770 -0.00358 -0.22004 0.30663 0.39550 132 2S -0.14512 -0.05558 -0.07989 0.35157 0.32597 133 18 H 1S -0.02770 -0.00358 -0.22004 -0.30663 -0.39550 134 2S 0.14512 -0.05558 -0.07989 -0.35157 -0.32597 135 19 H 1S -0.04724 -0.07256 -0.39029 -0.47077 0.31485 136 2S -0.04405 -0.02610 -0.33741 -0.46062 0.32117 137 20 H 1S 0.04724 -0.07256 -0.39029 0.47077 -0.31485 138 2S 0.04405 -0.02610 -0.33741 0.46062 -0.32117 139 21 H 1S 0.04724 0.07256 -0.39029 -0.47077 -0.31485 140 2S 0.04405 0.02610 -0.33741 -0.46062 -0.32117 141 22 H 1S -0.04724 0.07256 -0.39029 0.47077 0.31485 142 2S -0.04405 0.02610 -0.33741 0.46062 0.32117 131 132 133 134 135 (B1U)--V (B3G)--V (B1U)--V (AG)--V (B2U)--V Eigenvalues -- 1.70764 1.72276 1.87573 1.87833 1.91177 1 1 C 1S -0.01883 0.00000 -0.03071 0.02425 0.00000 2 2S -0.63078 0.00000 -0.69418 0.41198 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.36124 0.00000 0.00000 0.33280 5 2PZ -0.25521 0.00000 -0.19831 -0.36678 0.00000 6 3S -1.77216 0.00000 -0.18199 -1.38962 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 4.51453 0.00000 0.00000 -3.27905 9 3PZ 3.21070 0.00000 10.57613 1.34986 0.00000 10 2 C 1S 0.01883 0.00000 0.03071 0.02425 0.00000 11 2S 0.63078 0.00000 0.69418 0.41198 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.36124 0.00000 0.00000 0.33280 14 2PZ -0.25521 0.00000 -0.19831 0.36678 0.00000 15 3S 1.77216 0.00000 0.18199 -1.38962 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 -4.51453 0.00000 0.00000 -3.27905 18 3PZ 3.21070 0.00000 10.57613 -1.34986 0.00000 19 3 C 1S -0.01277 -0.02201 -0.01947 -0.03417 -0.04195 20 2S -0.47203 -0.17904 -0.15030 -0.49593 -0.42035 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.21731 0.31123 0.32230 0.05122 -0.22863 23 2PZ 0.16435 0.29072 0.28299 -0.43365 -0.44554 24 3S 1.31814 2.05804 1.71226 1.16240 3.39775 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.06231 -2.09554 -6.92314 0.46718 1.06599 27 3PZ -1.47831 1.16379 -2.99027 2.77051 3.92695 28 4 C 1S -0.01277 0.02201 -0.01947 -0.03417 0.04195 29 2S -0.47203 0.17904 -0.15030 -0.49593 0.42035 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.21731 0.31123 -0.32230 -0.05122 -0.22863 32 2PZ 0.16435 -0.29072 0.28299 -0.43365 0.44554 33 3S 1.31814 -2.05804 1.71226 1.16240 -3.39775 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.06231 -2.09554 6.92314 -0.46718 1.06599 36 3PZ -1.47831 -1.16379 -2.99027 2.77051 -3.92695 37 5 C 1S 0.00250 0.00477 -0.04572 0.01475 0.01562 38 2S 0.15061 0.15879 -0.41325 0.31920 0.23477 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.03500 -0.08475 -0.08946 0.00491 0.12342 41 2PZ -0.04942 0.10696 -0.04282 0.25405 0.26213 42 3S 0.42968 -0.60889 5.11879 -1.25302 -2.35259 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -1.11965 0.73909 -2.43183 1.16231 1.28388 45 3PZ 1.01264 -1.56590 -1.66086 -0.59426 -0.17543 46 6 C 1S 0.00250 -0.00477 -0.04572 0.01475 -0.01562 47 2S 0.15061 -0.15879 -0.41325 0.31920 -0.23477 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.03500 -0.08475 0.08946 -0.00491 0.12342 50 2PZ -0.04942 -0.10696 -0.04282 0.25405 -0.26213 51 3S 0.42968 0.60889 5.11879 -1.25302 2.35259 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 1.11965 0.73909 2.43183 -1.16231 1.28388 54 3PZ 1.01264 1.56590 -1.66086 -0.59426 0.17543 55 7 C 1S -0.00250 -0.00477 0.04572 0.01475 0.01562 56 2S -0.15061 -0.15879 0.41325 0.31920 0.23477 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.03500 0.08475 0.08946 0.00491 0.12342 59 2PZ -0.04942 0.10696 -0.04282 -0.25405 -0.26213 60 3S -0.42968 0.60889 -5.11879 -1.25302 -2.35259 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 1.11965 -0.73909 2.43183 1.16231 1.28388 63 3PZ 1.01264 -1.56590 -1.66086 0.59426 0.17543 64 8 C 1S -0.00250 0.00477 0.04572 0.01475 -0.01562 65 2S -0.15061 0.15879 0.41325 0.31920 -0.23477 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.03500 0.08475 -0.08946 -0.00491 0.12342 68 2PZ -0.04942 -0.10696 -0.04282 -0.25405 0.26213 69 3S -0.42968 -0.60889 -5.11879 -1.25302 2.35259 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY -1.11965 -0.73909 -2.43183 -1.16231 1.28388 72 3PZ 1.01264 1.56590 -1.66086 0.59426 -0.17543 73 9 C 1S 0.01277 0.02201 0.01947 -0.03417 -0.04195 74 2S 0.47203 0.17904 0.15030 -0.49593 -0.42035 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.21731 -0.31123 -0.32230 0.05122 -0.22863 77 2PZ 0.16435 0.29072 0.28299 0.43365 0.44554 78 3S -1.31814 -2.05804 -1.71226 1.16240 3.39775 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.06231 2.09554 6.92314 0.46718 1.06599 81 3PZ -1.47831 1.16379 -2.99027 -2.77051 -3.92695 82 10 C 1S 0.01277 -0.02201 0.01947 -0.03417 0.04195 83 2S 0.47203 -0.17904 0.15030 -0.49593 0.42035 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY -0.21731 -0.31123 0.32230 -0.05122 -0.22863 86 2PZ 0.16435 -0.29072 0.28299 0.43365 -0.44554 87 3S -1.31814 2.05804 -1.71226 1.16240 -3.39775 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.06231 2.09554 -6.92314 -0.46718 1.06599 90 3PZ -1.47831 -1.16379 -2.99027 -2.77051 3.92695 91 11 C 1S 0.00249 -0.02465 0.01717 -0.01018 -0.00196 92 2S -0.15156 -0.55792 0.07064 0.08512 0.25144 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.05075 0.06930 -0.31669 -0.01442 -0.01180 95 2PZ -0.13691 -0.19625 -0.25977 0.17217 0.22958 96 3S -1.14377 1.06311 -1.91811 1.41873 0.81519 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.84692 -0.09846 0.71627 0.61963 1.04412 99 3PZ 0.15599 1.05198 -1.31619 0.17742 0.12688 100 12 C 1S 0.00249 0.02465 0.01717 -0.01018 0.00196 101 2S -0.15156 0.55792 0.07064 0.08512 -0.25144 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.05075 0.06930 0.31669 0.01442 -0.01180 104 2PZ -0.13691 0.19625 -0.25977 0.17217 -0.22958 105 3S -1.14377 -1.06311 -1.91811 1.41873 -0.81519 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.84692 -0.09846 -0.71627 -0.61963 1.04412 108 3PZ 0.15599 -1.05198 -1.31619 0.17742 -0.12688 109 13 C 1S -0.00249 -0.02465 -0.01717 -0.01018 0.00196 110 2S 0.15156 -0.55792 -0.07064 0.08512 -0.25144 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.05075 -0.06930 -0.31669 0.01442 -0.01180 113 2PZ -0.13691 0.19625 -0.25977 -0.17217 0.22958 114 3S 1.14377 1.06311 1.91811 1.41873 -0.81519 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.84692 0.09846 0.71627 -0.61963 1.04412 117 3PZ 0.15599 -1.05198 -1.31619 -0.17742 0.12688 118 14 C 1S -0.00249 0.02465 -0.01717 -0.01018 -0.00196 119 2S 0.15156 0.55792 -0.07064 0.08512 0.25144 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.05075 -0.06930 0.31669 -0.01442 -0.01180 122 2PZ -0.13691 -0.19625 -0.25977 -0.17217 -0.22958 123 3S 1.14377 -1.06311 1.91811 1.41873 0.81519 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.84692 0.09846 -0.71627 0.61963 1.04412 126 3PZ 0.15599 1.05198 -1.31619 -0.17742 -0.12688 127 15 H 1S 0.39209 -0.32131 -0.10753 -0.23788 -0.09564 128 2S 0.47901 -0.35489 0.05391 -0.32104 -0.21271 129 16 H 1S 0.39209 0.32131 -0.10753 -0.23788 0.09564 130 2S 0.47901 0.35489 0.05391 -0.32104 0.21271 131 17 H 1S -0.39209 0.32131 0.10753 -0.23788 -0.09564 132 2S -0.47901 0.35489 -0.05391 -0.32104 -0.21271 133 18 H 1S -0.39209 -0.32131 0.10753 -0.23788 0.09564 134 2S -0.47901 -0.35489 -0.05391 -0.32104 0.21271 135 19 H 1S 0.34768 0.15965 -0.21023 -0.20067 -0.22353 136 2S 0.27654 0.20900 -0.32500 -0.15895 -0.22803 137 20 H 1S 0.34768 -0.15965 -0.21023 -0.20067 0.22353 138 2S 0.27654 -0.20900 -0.32500 -0.15895 0.22803 139 21 H 1S -0.34768 0.15965 0.21023 -0.20067 0.22353 140 2S -0.27654 0.20900 0.32500 -0.15895 0.22803 141 22 H 1S -0.34768 -0.15965 0.21023 -0.20067 -0.22353 142 2S -0.27654 -0.20900 0.32500 -0.15895 -0.22803 136 137 138 139 140 (B3G)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V Eigenvalues -- 1.94229 1.96381 1.97878 2.03656 2.15179 1 1 C 1S 0.00000 -0.07262 0.06361 0.00000 0.00000 2 2S 0.00000 -0.65340 0.92156 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.72362 0.00000 0.00000 0.19683 0.17665 5 2PZ 0.00000 -0.56837 -0.59103 0.00000 0.00000 6 3S 0.00000 8.96965 -6.78472 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 7.19692 0.00000 0.00000 -0.82408 -2.61983 9 3PZ 0.00000 5.53980 9.39844 0.00000 0.00000 10 2 C 1S 0.00000 -0.07262 -0.06361 0.00000 0.00000 11 2S 0.00000 -0.65340 -0.92156 0.00000 0.00000 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.72362 0.00000 0.00000 0.19683 -0.17665 14 2PZ 0.00000 0.56837 -0.59103 0.00000 0.00000 15 3S 0.00000 8.96965 6.78472 0.00000 0.00000 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY -7.19692 0.00000 0.00000 -0.82408 2.61983 18 3PZ 0.00000 -5.53980 9.39844 0.00000 0.00000 19 3 C 1S -0.01053 0.04955 -0.01757 0.04505 0.05268 20 2S 0.10951 0.57263 -0.17788 0.52061 0.47061 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.26728 -0.17559 0.02520 -0.24295 -0.29431 23 2PZ 0.12341 -0.18067 0.04551 -0.09108 -0.25099 24 3S 2.26024 -4.16497 2.94154 -2.34363 -3.01299 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.95734 4.87033 -1.85321 2.79355 5.06168 27 3PZ 1.56452 1.03459 -0.39219 3.40234 3.89412 28 4 C 1S 0.01053 0.04955 -0.01757 -0.04505 -0.05268 29 2S -0.10951 0.57263 -0.17788 -0.52061 -0.47061 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.26728 0.17559 -0.02520 -0.24295 -0.29431 32 2PZ -0.12341 -0.18067 0.04551 0.09108 0.25099 33 3S -2.26024 -4.16497 2.94154 2.34363 3.01299 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.95734 -4.87033 1.85321 2.79355 5.06168 36 3PZ -1.56452 1.03459 -0.39219 -3.40234 -3.89412 37 5 C 1S -0.03011 0.00607 0.03745 0.00567 0.03673 38 2S -0.50056 -0.20230 0.63074 -0.01359 0.24130 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.24928 0.16801 -0.23879 0.14296 0.09305 41 2PZ 0.07986 -0.04389 -0.05664 0.18711 -0.00030 42 3S 0.69097 -2.30468 -1.40961 -1.69335 -4.61652 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY -1.41891 0.15493 1.48212 0.92096 2.35194 45 3PZ 0.04536 1.14116 -1.22624 -0.16590 0.02709 46 6 C 1S 0.03011 0.00607 0.03745 -0.00567 -0.03673 47 2S 0.50056 -0.20230 0.63074 0.01359 -0.24130 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.24928 -0.16801 0.23879 0.14296 0.09305 50 2PZ -0.07986 -0.04389 -0.05664 -0.18711 0.00030 51 3S -0.69097 -2.30468 -1.40961 1.69335 4.61652 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -1.41891 -0.15493 -1.48212 0.92096 2.35194 54 3PZ -0.04536 1.14116 -1.22624 0.16590 -0.02709 55 7 C 1S 0.03011 0.00607 -0.03745 0.00567 -0.03673 56 2S 0.50056 -0.20230 -0.63074 -0.01359 -0.24130 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.24928 0.16801 0.23879 0.14296 -0.09305 59 2PZ 0.07986 0.04389 -0.05664 -0.18711 -0.00030 60 3S -0.69097 -2.30468 1.40961 -1.69335 4.61652 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 1.41891 0.15493 -1.48212 0.92096 -2.35194 63 3PZ 0.04536 -1.14116 -1.22624 0.16590 0.02709 64 8 C 1S -0.03011 0.00607 -0.03745 -0.00567 0.03673 65 2S -0.50056 -0.20230 -0.63074 0.01359 0.24130 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY -0.24928 -0.16801 -0.23879 0.14296 -0.09305 68 2PZ -0.07986 0.04389 -0.05664 0.18711 0.00030 69 3S 0.69097 -2.30468 1.40961 1.69335 -4.61652 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 1.41891 -0.15493 1.48212 0.92096 -2.35194 72 3PZ -0.04536 -1.14116 -1.22624 -0.16590 -0.02709 73 9 C 1S 0.01053 0.04955 0.01757 0.04505 -0.05268 74 2S -0.10951 0.57263 0.17788 0.52061 -0.47061 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.26728 -0.17559 -0.02520 -0.24295 0.29431 77 2PZ 0.12341 0.18067 0.04551 0.09108 -0.25099 78 3S -2.26024 -4.16497 -2.94154 -2.34363 3.01299 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.95734 4.87033 1.85321 2.79355 -5.06168 81 3PZ 1.56452 -1.03459 -0.39219 -3.40234 3.89412 82 10 C 1S -0.01053 0.04955 0.01757 -0.04505 0.05268 83 2S 0.10951 0.57263 0.17788 -0.52061 0.47061 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.26728 0.17559 0.02520 -0.24295 0.29431 86 2PZ -0.12341 0.18067 0.04551 -0.09108 0.25099 87 3S 2.26024 -4.16497 -2.94154 2.34363 -3.01299 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.95734 -4.87033 -1.85321 2.79355 -5.06168 90 3PZ -1.56452 -1.03459 -0.39219 3.40234 -3.89412 91 11 C 1S -0.01363 -0.01647 -0.01424 -0.09299 -0.10005 92 2S -0.13925 -0.07544 -0.21030 -1.05761 -1.01418 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.01972 0.23463 -0.03848 -0.00893 -0.01590 95 2PZ -0.02316 0.21457 -0.07911 -0.08411 -0.02326 96 3S 0.59787 1.40702 -0.45784 7.11033 8.40661 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.27192 -0.51403 -0.34490 -2.00342 -2.70269 99 3PZ 0.53325 0.94746 0.15116 3.80055 4.28093 100 12 C 1S 0.01363 -0.01647 -0.01424 0.09299 0.10005 101 2S 0.13925 -0.07544 -0.21030 1.05761 1.01418 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.01972 -0.23463 0.03848 -0.00893 -0.01590 104 2PZ 0.02316 0.21457 -0.07911 0.08411 0.02326 105 3S -0.59787 1.40702 -0.45784 -7.11033 -8.40661 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.27192 0.51403 0.34490 -2.00342 -2.70269 108 3PZ -0.53325 0.94746 0.15116 -3.80055 -4.28093 109 13 C 1S -0.01363 -0.01647 0.01424 0.09299 -0.10005 110 2S -0.13925 -0.07544 0.21030 1.05761 -1.01418 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.01972 -0.23463 -0.03848 -0.00893 0.01590 113 2PZ 0.02316 -0.21457 -0.07911 -0.08411 0.02326 114 3S 0.59787 1.40702 0.45784 -7.11033 8.40661 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY -0.27192 0.51403 -0.34490 -2.00342 2.70269 117 3PZ -0.53325 -0.94746 0.15116 3.80055 -4.28093 118 14 C 1S 0.01363 -0.01647 0.01424 -0.09299 0.10005 119 2S 0.13925 -0.07544 0.21030 -1.05761 1.01418 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.01972 0.23463 0.03848 -0.00893 0.01590 122 2PZ -0.02316 -0.21457 -0.07911 0.08411 -0.02326 123 3S -0.59787 1.40702 0.45784 7.11033 -8.40661 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.27192 -0.51403 0.34490 -2.00342 2.70269 126 3PZ 0.53325 -0.94746 0.15116 -3.80055 4.28093 127 15 H 1S 0.29037 0.28600 -0.35302 -0.13436 -0.15048 128 2S 0.37815 0.18454 -0.44607 -0.19084 -0.30767 129 16 H 1S -0.29037 0.28600 -0.35302 0.13436 0.15048 130 2S -0.37815 0.18454 -0.44607 0.19084 0.30767 131 17 H 1S -0.29037 0.28600 0.35302 -0.13436 0.15048 132 2S -0.37815 0.18454 0.44607 -0.19084 0.30767 133 18 H 1S 0.29037 0.28600 0.35302 0.13436 -0.15048 134 2S 0.37815 0.18454 0.44607 0.19084 -0.30767 135 19 H 1S 0.01148 0.13264 0.18181 0.37833 0.43452 136 2S 0.05547 0.20572 0.15362 0.78216 0.95271 137 20 H 1S -0.01148 0.13264 0.18181 -0.37833 -0.43452 138 2S -0.05547 0.20572 0.15362 -0.78216 -0.95271 139 21 H 1S 0.01148 0.13264 -0.18181 -0.37833 0.43452 140 2S 0.05547 0.20572 -0.15362 -0.78216 0.95271 141 22 H 1S -0.01148 0.13264 -0.18181 0.37833 -0.43452 142 2S -0.05547 0.20572 -0.15362 0.78216 -0.95271 141 142 (B3G)--V (B1U)--V Eigenvalues -- 2.38318 2.44924 1 1 C 1S 0.00000 -0.15118 2 2S 0.00000 -1.34644 3 2PX 0.00000 0.00000 4 2PY -0.40401 0.00000 5 2PZ 0.00000 0.19312 6 3S 0.00000 13.91396 7 3PX 0.00000 0.00000 8 3PY 11.70008 0.00000 9 3PZ 0.00000 -6.95442 10 2 C 1S 0.00000 0.15118 11 2S 0.00000 1.34644 12 2PX 0.00000 0.00000 13 2PY 0.40401 0.00000 14 2PZ 0.00000 0.19312 15 3S 0.00000 -13.91396 16 3PX 0.00000 0.00000 17 3PY -11.70008 0.00000 18 3PZ 0.00000 -6.95442 19 3 C 1S -0.10151 -0.09681 20 2S -0.68974 -0.89765 21 2PX 0.00000 0.00000 22 2PY -0.31207 0.03830 23 2PZ -0.16888 -0.22149 24 3S 11.05590 5.26623 25 3PX 0.00000 0.00000 26 3PY 1.21506 1.75282 27 3PZ 7.50909 4.77872 28 4 C 1S 0.10151 -0.09681 29 2S 0.68974 -0.89765 30 2PX 0.00000 0.00000 31 2PY -0.31207 -0.03830 32 2PZ 0.16888 -0.22149 33 3S -11.05590 5.26623 34 3PX 0.00000 0.00000 35 3PY 1.21506 -1.75282 36 3PZ -7.50909 4.77872 37 5 C 1S 0.11107 0.09143 38 2S 1.01131 0.83272 39 2PX 0.00000 0.00000 40 2PY 0.00573 -0.03424 41 2PZ 0.10259 0.04897 42 3S -9.59561 -7.16014 43 3PX 0.00000 0.00000 44 3PY 5.23866 4.11795 45 3PZ -1.93932 -1.45545 46 6 C 1S -0.11107 0.09143 47 2S -1.01131 0.83272 48 2PX 0.00000 0.00000 49 2PY 0.00573 0.03424 50 2PZ -0.10259 0.04897 51 3S 9.59561 -7.16014 52 3PX 0.00000 0.00000 53 3PY 5.23866 -4.11795 54 3PZ 1.93932 -1.45545 55 7 C 1S -0.11107 -0.09143 56 2S -1.01131 -0.83272 57 2PX 0.00000 0.00000 58 2PY -0.00573 0.03424 59 2PZ 0.10259 0.04897 60 3S 9.59561 7.16014 61 3PX 0.00000 0.00000 62 3PY -5.23866 -4.11795 63 3PZ -1.93932 -1.45545 64 8 C 1S 0.11107 -0.09143 65 2S 1.01131 -0.83272 66 2PX 0.00000 0.00000 67 2PY -0.00573 -0.03424 68 2PZ -0.10259 0.04897 69 3S -9.59561 7.16014 70 3PX 0.00000 0.00000 71 3PY -5.23866 4.11795 72 3PZ 1.93932 -1.45545 73 9 C 1S 0.10151 0.09681 74 2S 0.68974 0.89765 75 2PX 0.00000 0.00000 76 2PY 0.31207 -0.03830 77 2PZ -0.16888 -0.22149 78 3S -11.05590 -5.26623 79 3PX 0.00000 0.00000 80 3PY -1.21506 -1.75282 81 3PZ 7.50909 4.77872 82 10 C 1S -0.10151 0.09681 83 2S -0.68974 0.89765 84 2PX 0.00000 0.00000 85 2PY 0.31207 0.03830 86 2PZ 0.16888 -0.22149 87 3S 11.05590 -5.26623 88 3PX 0.00000 0.00000 89 3PY -1.21506 1.75282 90 3PZ -7.50909 4.77872 91 11 C 1S 0.00312 0.00468 92 2S 0.23326 0.18329 93 2PX 0.00000 0.00000 94 2PY 0.01017 0.01931 95 2PZ 0.19143 0.14705 96 3S 1.43066 1.47453 97 3PX 0.00000 0.00000 98 3PY 1.12788 0.54849 99 3PZ 0.67198 0.22472 100 12 C 1S -0.00312 0.00468 101 2S -0.23326 0.18329 102 2PX 0.00000 0.00000 103 2PY 0.01017 -0.01931 104 2PZ -0.19143 0.14705 105 3S -1.43066 1.47453 106 3PX 0.00000 0.00000 107 3PY 1.12788 -0.54849 108 3PZ -0.67198 0.22472 109 13 C 1S 0.00312 -0.00468 110 2S 0.23326 -0.18329 111 2PX 0.00000 0.00000 112 2PY -0.01017 0.01931 113 2PZ -0.19143 0.14705 114 3S 1.43066 -1.47453 115 3PX 0.00000 0.00000 116 3PY -1.12788 0.54849 117 3PZ -0.67198 0.22472 118 14 C 1S -0.00312 -0.00468 119 2S -0.23326 -0.18329 120 2PX 0.00000 0.00000 121 2PY -0.01017 -0.01931 122 2PZ 0.19143 0.14705 123 3S -1.43066 -1.47453 124 3PX 0.00000 0.00000 125 3PY -1.12788 -0.54849 126 3PZ 0.67198 0.22472 127 15 H 1S -0.38261 -0.33351 128 2S -0.97678 -0.81877 129 16 H 1S 0.38261 -0.33351 130 2S 0.97678 -0.81877 131 17 H 1S 0.38261 0.33351 132 2S 0.97678 0.81877 133 18 H 1S -0.38261 0.33351 134 2S -0.97678 0.81877 135 19 H 1S -0.13483 -0.14871 136 2S -0.12259 -0.12970 137 20 H 1S 0.13483 -0.14871 138 2S 0.12259 -0.12970 139 21 H 1S -0.13483 0.14871 140 2S -0.12259 0.12970 141 22 H 1S 0.13483 0.14871 142 2S 0.12259 0.12970 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05391 2 2S -0.01749 0.24752 3 2PX 0.00000 0.00000 0.28029 4 2PY 0.00000 0.00000 0.00000 0.37989 5 2PZ 0.00011 -0.00245 0.00000 0.00000 0.40398 6 3S -0.26186 0.20708 0.00000 0.00000 0.02344 7 3PX 0.00000 0.00000 0.24106 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.24245 0.00000 9 3PZ -0.02270 0.06073 0.00000 0.00000 0.21559 10 2 C 1S 0.01792 -0.04104 0.00000 0.00000 0.08070 11 2S -0.04104 0.05375 0.00000 0.00000 -0.13638 12 2PX 0.00000 0.00000 0.17271 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.02413 0.00000 14 2PZ -0.08070 0.13638 0.00000 0.00000 -0.30246 15 3S 0.02215 0.06097 0.00000 0.00000 -0.08964 16 3PX 0.00000 0.00000 0.14454 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.06388 0.00000 18 3PZ -0.02195 0.09015 0.00000 0.00000 -0.11029 19 3 C 1S -0.00323 0.00633 0.00000 0.00379 -0.01304 20 2S 0.00661 -0.01115 0.00000 -0.00945 0.02609 21 2PX 0.00000 0.00000 -0.01128 0.00000 0.00000 22 2PY -0.00884 0.01749 0.00000 0.01201 -0.02784 23 2PZ 0.00988 -0.02060 0.00000 -0.01145 0.03658 24 3S 0.00250 -0.01461 0.00000 0.00805 0.03418 25 3PX 0.00000 0.00000 -0.02824 0.00000 0.00000 26 3PY 0.00838 -0.01314 0.00000 0.02004 -0.02249 27 3PZ 0.01117 -0.02968 0.00000 0.03008 0.02586 28 4 C 1S -0.00323 0.00633 0.00000 -0.00379 -0.01304 29 2S 0.00661 -0.01115 0.00000 0.00945 0.02609 30 2PX 0.00000 0.00000 -0.01128 0.00000 0.00000 31 2PY 0.00884 -0.01749 0.00000 0.01201 0.02784 32 2PZ 0.00988 -0.02060 0.00000 0.01145 0.03658 33 3S 0.00250 -0.01461 0.00000 -0.00805 0.03418 34 3PX 0.00000 0.00000 -0.02824 0.00000 0.00000 35 3PY -0.00838 0.01314 0.00000 0.02004 0.02249 36 3PZ 0.01117 -0.02968 0.00000 -0.03008 0.02586 37 5 C 1S -0.00275 0.00473 0.00000 0.00813 -0.00238 38 2S 0.00503 -0.01121 0.00000 -0.01470 0.00524 39 2PX 0.00000 0.00000 -0.08027 0.00000 0.00000 40 2PY -0.00562 0.00916 0.00000 0.01162 -0.01747 41 2PZ 0.00568 -0.01037 0.00000 -0.02725 -0.01265 42 3S 0.00105 0.00886 0.00000 -0.06360 0.01183 43 3PX 0.00000 0.00000 -0.09063 0.00000 0.00000 44 3PY 0.00397 -0.01331 0.00000 0.01108 -0.01225 45 3PZ 0.00752 -0.00754 0.00000 -0.02802 -0.01048 46 6 C 1S -0.00275 0.00473 0.00000 -0.00813 -0.00238 47 2S 0.00503 -0.01121 0.00000 0.01470 0.00524 48 2PX 0.00000 0.00000 -0.08027 0.00000 0.00000 49 2PY 0.00562 -0.00916 0.00000 0.01162 0.01747 50 2PZ 0.00568 -0.01037 0.00000 0.02725 -0.01265 51 3S 0.00105 0.00886 0.00000 0.06360 0.01183 52 3PX 0.00000 0.00000 -0.09063 0.00000 0.00000 53 3PY -0.00397 0.01331 0.00000 0.01108 0.01225 54 3PZ 0.00752 -0.00754 0.00000 0.02802 -0.01048 55 7 C 1S -0.00385 0.00678 0.00000 0.01238 0.00335 56 2S 0.00693 -0.01201 0.00000 -0.02661 -0.00448 57 2PX 0.00000 0.00000 -0.00137 0.00000 0.00000 58 2PY -0.01362 0.02571 0.00000 0.04275 0.01158 59 2PZ 0.00194 -0.00318 0.00000 -0.00884 -0.00188 60 3S 0.01466 -0.03977 0.00000 -0.03071 -0.02588 61 3PX 0.00000 0.00000 -0.01497 0.00000 0.00000 62 3PY -0.01512 0.03384 0.00000 0.03729 0.02472 63 3PZ 0.00560 -0.00242 0.00000 -0.02132 0.00419 64 8 C 1S -0.00385 0.00678 0.00000 -0.01238 0.00335 65 2S 0.00693 -0.01201 0.00000 0.02661 -0.00448 66 2PX 0.00000 0.00000 -0.00137 0.00000 0.00000 67 2PY 0.01362 -0.02571 0.00000 0.04275 -0.01158 68 2PZ 0.00194 -0.00318 0.00000 0.00884 -0.00188 69 3S 0.01466 -0.03977 0.00000 0.03071 -0.02588 70 3PX 0.00000 0.00000 -0.01497 0.00000 0.00000 71 3PY 0.01512 -0.03384 0.00000 0.03729 -0.02472 72 3PZ 0.00560 -0.00242 0.00000 0.02132 0.00419 73 9 C 1S 0.01486 -0.03420 0.00000 -0.05825 -0.03833 74 2S -0.03366 0.04613 0.00000 0.10320 0.06638 75 2PX 0.00000 0.00000 0.12123 0.00000 0.00000 76 2PY 0.06345 -0.10587 0.00000 -0.20954 -0.13367 77 2PZ 0.04145 -0.06964 0.00000 -0.15420 -0.07970 78 3S 0.02054 0.02474 0.00000 0.07805 0.05640 79 3PX 0.00000 0.00000 0.09443 0.00000 0.00000 80 3PY -0.00708 -0.00845 0.00000 -0.08647 -0.03008 81 3PZ 0.00778 -0.04060 0.00000 -0.04283 -0.06145 82 10 C 1S 0.01486 -0.03420 0.00000 0.05825 -0.03833 83 2S -0.03366 0.04613 0.00000 -0.10320 0.06638 84 2PX 0.00000 0.00000 0.12123 0.00000 0.00000 85 2PY -0.06345 0.10587 0.00000 -0.20954 0.13367 86 2PZ 0.04145 -0.06964 0.00000 0.15420 -0.07970 87 3S 0.02054 0.02474 0.00000 -0.07805 0.05640 88 3PX 0.00000 0.00000 0.09443 0.00000 0.00000 89 3PY 0.00708 0.00845 0.00000 -0.08647 0.03008 90 3PZ 0.00778 -0.04060 0.00000 0.04283 -0.06145 91 11 C 1S 0.00165 -0.00442 0.00000 -0.00041 0.00852 92 2S -0.00385 0.00648 0.00000 -0.00183 -0.01558 93 2PX 0.00000 0.00000 -0.00888 0.00000 0.00000 94 2PY 0.00051 0.00207 0.00000 0.00184 -0.00447 95 2PZ -0.00604 0.01185 0.00000 0.00066 -0.02913 96 3S -0.00286 0.00521 0.00000 0.01944 -0.04058 97 3PX 0.00000 0.00000 -0.00572 0.00000 0.00000 98 3PY -0.00258 0.00288 0.00000 0.00796 -0.01130 99 3PZ -0.00101 0.00475 0.00000 0.01932 -0.02204 100 12 C 1S 0.00165 -0.00442 0.00000 0.00041 0.00852 101 2S -0.00385 0.00648 0.00000 0.00183 -0.01558 102 2PX 0.00000 0.00000 -0.00888 0.00000 0.00000 103 2PY -0.00051 -0.00207 0.00000 0.00184 0.00447 104 2PZ -0.00604 0.01185 0.00000 -0.00066 -0.02913 105 3S -0.00286 0.00521 0.00000 -0.01944 -0.04058 106 3PX 0.00000 0.00000 -0.00572 0.00000 0.00000 107 3PY 0.00258 -0.00288 0.00000 0.00796 0.01130 108 3PZ -0.00101 0.00475 0.00000 -0.01932 -0.02204 109 13 C 1S -0.00519 0.00890 0.00000 -0.00456 0.01455 110 2S 0.00913 -0.01761 0.00000 0.00464 -0.02929 111 2PX 0.00000 0.00000 -0.04418 0.00000 0.00000 112 2PY 0.00513 -0.00904 0.00000 -0.01958 -0.01149 113 2PZ -0.01366 0.02482 0.00000 -0.02676 0.03756 114 3S 0.01475 -0.02237 0.00000 0.03772 -0.05980 115 3PX 0.00000 0.00000 -0.06203 0.00000 0.00000 116 3PY -0.00043 -0.00308 0.00000 -0.01461 0.00510 117 3PZ -0.00868 0.01535 0.00000 -0.05007 0.03001 118 14 C 1S -0.00519 0.00890 0.00000 0.00456 0.01455 119 2S 0.00913 -0.01761 0.00000 -0.00464 -0.02929 120 2PX 0.00000 0.00000 -0.04418 0.00000 0.00000 121 2PY -0.00513 0.00904 0.00000 -0.01958 0.01149 122 2PZ -0.01366 0.02482 0.00000 0.02676 0.03756 123 3S 0.01475 -0.02237 0.00000 -0.03772 -0.05980 124 3PX 0.00000 0.00000 -0.06203 0.00000 0.00000 125 3PY 0.00043 0.00308 0.00000 -0.01461 -0.00510 126 3PZ -0.00868 0.01535 0.00000 0.05007 0.03001 127 15 H 1S -0.00147 0.00148 0.00000 0.00460 -0.00191 128 2S -0.00207 0.00456 0.00000 0.00324 0.00000 129 16 H 1S -0.00147 0.00148 0.00000 -0.00460 -0.00191 130 2S -0.00207 0.00456 0.00000 -0.00324 0.00000 131 17 H 1S -0.00766 0.01428 0.00000 0.03134 0.01240 132 2S -0.00723 0.01255 0.00000 0.04504 0.01200 133 18 H 1S -0.00766 0.01428 0.00000 -0.03134 0.01240 134 2S -0.00723 0.01255 0.00000 -0.04504 0.01200 135 19 H 1S 0.00313 -0.00427 0.00000 -0.00127 0.01036 136 2S 0.00476 -0.00652 0.00000 0.00002 0.01775 137 20 H 1S 0.00313 -0.00427 0.00000 0.00127 0.01036 138 2S 0.00476 -0.00652 0.00000 -0.00002 0.01775 139 21 H 1S -0.00732 0.01257 0.00000 -0.01778 0.02033 140 2S -0.00851 0.01481 0.00000 -0.01923 0.03173 141 22 H 1S -0.00732 0.01257 0.00000 0.01778 0.02033 142 2S -0.00851 0.01481 0.00000 0.01923 0.03173 6 7 8 9 10 6 3S 0.25471 7 3PX 0.00000 0.21097 8 3PY 0.00000 0.00000 0.19546 9 3PZ 0.05229 0.00000 0.00000 0.18824 10 2 C 1S 0.02215 0.00000 0.00000 0.02195 2.05391 11 2S 0.06097 0.00000 0.00000 -0.09015 -0.01749 12 2PX 0.00000 0.14454 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.06388 0.00000 0.00000 14 2PZ 0.08964 0.00000 0.00000 -0.11029 -0.00011 15 3S 0.04671 0.00000 0.00000 -0.02427 -0.26186 16 3PX 0.00000 0.12437 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.11161 0.00000 0.00000 18 3PZ 0.02427 0.00000 0.00000 0.01422 0.02270 19 3 C 1S -0.00017 0.00000 0.02293 0.00517 0.01486 20 2S -0.02104 0.00000 -0.04568 0.00848 -0.03366 21 2PX 0.00000 -0.02283 0.00000 0.00000 0.00000 22 2PY -0.00641 0.00000 0.07087 0.01339 0.06345 23 2PZ -0.00365 0.00000 -0.00218 -0.00117 -0.04145 24 3S -0.03450 0.00000 -0.01748 0.02060 0.02054 25 3PX 0.00000 -0.03399 0.00000 0.00000 0.00000 26 3PY -0.00574 0.00000 0.03909 -0.02476 -0.00708 27 3PZ -0.00363 0.00000 0.04591 -0.01565 -0.00778 28 4 C 1S -0.00017 0.00000 -0.02293 0.00517 0.01486 29 2S -0.02104 0.00000 0.04568 0.00848 -0.03366 30 2PX 0.00000 -0.02283 0.00000 0.00000 0.00000 31 2PY 0.00641 0.00000 0.07087 -0.01339 -0.06345 32 2PZ -0.00365 0.00000 0.00218 -0.00117 -0.04145 33 3S -0.03450 0.00000 0.01748 0.02060 0.02054 34 3PX 0.00000 -0.03399 0.00000 0.00000 0.00000 35 3PY 0.00574 0.00000 0.03909 0.02476 0.00708 36 3PZ -0.00363 0.00000 -0.04591 -0.01565 -0.00778 37 5 C 1S 0.00156 0.00000 0.00445 0.00312 -0.00385 38 2S 0.00271 0.00000 0.01817 -0.01338 0.00693 39 2PX 0.00000 -0.08580 0.00000 0.00000 0.00000 40 2PY 0.05165 0.00000 -0.00392 -0.02197 -0.01362 41 2PZ -0.02972 0.00000 -0.02125 -0.01391 -0.00194 42 3S 0.01843 0.00000 -0.02538 0.00434 0.01466 43 3PX 0.00000 -0.09235 0.00000 0.00000 0.00000 44 3PY 0.01860 0.00000 0.01011 -0.03414 -0.01512 45 3PZ -0.01740 0.00000 -0.02798 -0.01274 -0.00560 46 6 C 1S 0.00156 0.00000 -0.00445 0.00312 -0.00385 47 2S 0.00271 0.00000 -0.01817 -0.01338 0.00693 48 2PX 0.00000 -0.08580 0.00000 0.00000 0.00000 49 2PY -0.05165 0.00000 -0.00392 0.02197 0.01362 50 2PZ -0.02972 0.00000 0.02125 -0.01391 -0.00194 51 3S 0.01843 0.00000 0.02538 0.00434 0.01466 52 3PX 0.00000 -0.09235 0.00000 0.00000 0.00000 53 3PY -0.01860 0.00000 0.01011 0.03414 0.01512 54 3PZ -0.01740 0.00000 0.02798 -0.01274 -0.00560 55 7 C 1S 0.00139 0.00000 0.00786 -0.00901 -0.00275 56 2S -0.03438 0.00000 -0.03705 0.01216 0.00503 57 2PX 0.00000 -0.01500 0.00000 0.00000 0.00000 58 2PY 0.03696 0.00000 0.03954 0.03787 -0.00562 59 2PZ -0.00545 0.00000 -0.03342 0.01545 -0.00568 60 3S -0.05850 0.00000 -0.01457 -0.02017 0.00105 61 3PX 0.00000 -0.02445 0.00000 0.00000 0.00000 62 3PY 0.03031 0.00000 0.01426 0.05458 0.00397 63 3PZ 0.00128 0.00000 -0.03281 0.00904 -0.00752 64 8 C 1S 0.00139 0.00000 -0.00786 -0.00901 -0.00275 65 2S -0.03438 0.00000 0.03705 0.01216 0.00503 66 2PX 0.00000 -0.01500 0.00000 0.00000 0.00000 67 2PY -0.03696 0.00000 0.03954 -0.03787 0.00562 68 2PZ -0.00545 0.00000 0.03342 0.01545 -0.00568 69 3S -0.05850 0.00000 0.01457 -0.02017 0.00105 70 3PX 0.00000 -0.02445 0.00000 0.00000 0.00000 71 3PY -0.03031 0.00000 0.01426 -0.05458 -0.00397 72 3PZ 0.00128 0.00000 0.03281 0.00904 -0.00752 73 9 C 1S 0.04383 0.00000 -0.01822 -0.00441 -0.00323 74 2S 0.02082 0.00000 0.06916 0.01809 0.00661 75 2PX 0.00000 0.09603 0.00000 0.00000 0.00000 76 2PY -0.11210 0.00000 -0.16765 -0.09767 -0.00884 77 2PZ -0.08498 0.00000 -0.07180 -0.10028 -0.00988 78 3S -0.00707 0.00000 0.03205 -0.00690 0.00250 79 3PX 0.00000 0.07608 0.00000 0.00000 0.00000 80 3PY -0.01323 0.00000 -0.07255 0.00912 0.00838 81 3PZ -0.04417 0.00000 0.01075 -0.08762 -0.01117 82 10 C 1S 0.04383 0.00000 0.01822 -0.00441 -0.00323 83 2S 0.02082 0.00000 -0.06916 0.01809 0.00661 84 2PX 0.00000 0.09603 0.00000 0.00000 0.00000 85 2PY 0.11210 0.00000 -0.16765 0.09767 0.00884 86 2PZ -0.08498 0.00000 0.07180 -0.10028 -0.00988 87 3S -0.00707 0.00000 -0.03205 -0.00690 0.00250 88 3PX 0.00000 0.07608 0.00000 0.00000 0.00000 89 3PY 0.01323 0.00000 -0.07255 -0.00912 -0.00838 90 3PZ -0.04417 0.00000 -0.01075 -0.08762 -0.01117 91 11 C 1S 0.01565 0.00000 0.01609 -0.00832 -0.00519 92 2S 0.00421 0.00000 -0.01337 -0.01381 0.00913 93 2PX 0.00000 -0.01619 0.00000 0.00000 0.00000 94 2PY -0.05039 0.00000 -0.00096 0.05071 -0.00513 95 2PZ 0.01105 0.00000 -0.03152 -0.02436 0.01366 96 3S -0.00062 0.00000 0.00525 -0.02592 0.01475 97 3PX 0.00000 -0.01093 0.00000 0.00000 0.00000 98 3PY -0.02120 0.00000 0.01399 0.01724 0.00043 99 3PZ 0.00724 0.00000 0.00332 -0.01972 0.00868 100 12 C 1S 0.01565 0.00000 -0.01609 -0.00832 -0.00519 101 2S 0.00421 0.00000 0.01337 -0.01381 0.00913 102 2PX 0.00000 -0.01619 0.00000 0.00000 0.00000 103 2PY 0.05039 0.00000 -0.00096 -0.05071 0.00513 104 2PZ 0.01105 0.00000 0.03152 -0.02436 0.01366 105 3S -0.00062 0.00000 -0.00525 -0.02592 0.01475 106 3PX 0.00000 -0.01093 0.00000 0.00000 0.00000 107 3PY 0.02120 0.00000 0.01399 -0.01724 -0.00043 108 3PZ 0.00724 0.00000 -0.00332 -0.01972 0.00868 109 13 C 1S 0.01028 0.00000 0.01394 0.03400 0.00165 110 2S -0.03989 0.00000 -0.01008 -0.02375 -0.00385 111 2PX 0.00000 -0.04799 0.00000 0.00000 0.00000 112 2PY -0.03123 0.00000 -0.00649 0.08040 -0.00051 113 2PZ 0.06668 0.00000 0.00416 0.04866 0.00604 114 3S -0.04205 0.00000 0.01471 -0.03528 -0.00286 115 3PX 0.00000 -0.06156 0.00000 0.00000 0.00000 116 3PY -0.00977 0.00000 -0.01342 0.04186 0.00258 117 3PZ 0.03481 0.00000 -0.02807 0.02094 0.00101 118 14 C 1S 0.01028 0.00000 -0.01394 0.03400 0.00165 119 2S -0.03989 0.00000 0.01008 -0.02375 -0.00385 120 2PX 0.00000 -0.04799 0.00000 0.00000 0.00000 121 2PY 0.03123 0.00000 -0.00649 -0.08040 0.00051 122 2PZ 0.06668 0.00000 -0.00416 0.04866 0.00604 123 3S -0.04205 0.00000 -0.01471 -0.03528 -0.00286 124 3PX 0.00000 -0.06156 0.00000 0.00000 0.00000 125 3PY 0.00977 0.00000 -0.01342 -0.04186 -0.00258 126 3PZ 0.03481 0.00000 0.02807 0.02094 0.00101 127 15 H 1S 0.04121 0.00000 0.00558 -0.01649 -0.00766 128 2S 0.02790 0.00000 -0.00776 -0.00459 -0.00723 129 16 H 1S 0.04121 0.00000 -0.00558 -0.01649 -0.00766 130 2S 0.02790 0.00000 0.00776 -0.00459 -0.00723 131 17 H 1S 0.00951 0.00000 0.01084 0.04218 -0.00147 132 2S 0.01366 0.00000 0.03005 0.02517 -0.00207 133 18 H 1S 0.00951 0.00000 -0.01084 0.04218 -0.00147 134 2S 0.01366 0.00000 -0.03005 0.02517 -0.00207 135 19 H 1S -0.02374 0.00000 0.00953 0.02576 -0.00732 136 2S -0.01610 0.00000 0.00842 0.02098 -0.00851 137 20 H 1S -0.02374 0.00000 -0.00953 0.02576 -0.00732 138 2S -0.01610 0.00000 -0.00842 0.02098 -0.00851 139 21 H 1S 0.03172 0.00000 -0.00765 -0.01098 0.00313 140 2S 0.03110 0.00000 -0.00613 0.00574 0.00476 141 22 H 1S 0.03172 0.00000 0.00765 -0.01098 0.00313 142 2S 0.03110 0.00000 0.00613 0.00574 0.00476 11 12 13 14 15 11 2S 0.24752 12 2PX 0.00000 0.28029 13 2PY 0.00000 0.00000 0.37989 14 2PZ 0.00245 0.00000 0.00000 0.40398 15 3S 0.20708 0.00000 0.00000 -0.02344 0.25471 16 3PX 0.00000 0.24106 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.24245 0.00000 0.00000 18 3PZ -0.06073 0.00000 0.00000 0.21559 -0.05229 19 3 C 1S -0.03420 0.00000 -0.05825 0.03833 0.04383 20 2S 0.04613 0.00000 0.10320 -0.06638 0.02082 21 2PX 0.00000 0.12123 0.00000 0.00000 0.00000 22 2PY -0.10587 0.00000 -0.20954 0.13367 -0.11210 23 2PZ 0.06964 0.00000 0.15420 -0.07970 0.08498 24 3S 0.02474 0.00000 0.07805 -0.05640 -0.00707 25 3PX 0.00000 0.09443 0.00000 0.00000 0.00000 26 3PY -0.00845 0.00000 -0.08647 0.03008 -0.01323 27 3PZ 0.04060 0.00000 0.04283 -0.06145 0.04417 28 4 C 1S -0.03420 0.00000 0.05825 0.03833 0.04383 29 2S 0.04613 0.00000 -0.10320 -0.06638 0.02082 30 2PX 0.00000 0.12123 0.00000 0.00000 0.00000 31 2PY 0.10587 0.00000 -0.20954 -0.13367 0.11210 32 2PZ 0.06964 0.00000 -0.15420 -0.07970 0.08498 33 3S 0.02474 0.00000 -0.07805 -0.05640 -0.00707 34 3PX 0.00000 0.09443 0.00000 0.00000 0.00000 35 3PY 0.00845 0.00000 -0.08647 -0.03008 0.01323 36 3PZ 0.04060 0.00000 -0.04283 -0.06145 0.04417 37 5 C 1S 0.00678 0.00000 0.01238 -0.00335 0.00139 38 2S -0.01201 0.00000 -0.02661 0.00448 -0.03438 39 2PX 0.00000 -0.00137 0.00000 0.00000 0.00000 40 2PY 0.02571 0.00000 0.04275 -0.01158 0.03696 41 2PZ 0.00318 0.00000 0.00884 -0.00188 0.00545 42 3S -0.03977 0.00000 -0.03071 0.02588 -0.05850 43 3PX 0.00000 -0.01497 0.00000 0.00000 0.00000 44 3PY 0.03384 0.00000 0.03729 -0.02472 0.03031 45 3PZ 0.00242 0.00000 0.02132 0.00419 -0.00128 46 6 C 1S 0.00678 0.00000 -0.01238 -0.00335 0.00139 47 2S -0.01201 0.00000 0.02661 0.00448 -0.03438 48 2PX 0.00000 -0.00137 0.00000 0.00000 0.00000 49 2PY -0.02571 0.00000 0.04275 0.01158 -0.03696 50 2PZ 0.00318 0.00000 -0.00884 -0.00188 0.00545 51 3S -0.03977 0.00000 0.03071 0.02588 -0.05850 52 3PX 0.00000 -0.01497 0.00000 0.00000 0.00000 53 3PY -0.03384 0.00000 0.03729 0.02472 -0.03031 54 3PZ 0.00242 0.00000 -0.02132 0.00419 -0.00128 55 7 C 1S 0.00473 0.00000 0.00813 0.00238 0.00156 56 2S -0.01121 0.00000 -0.01470 -0.00524 0.00271 57 2PX 0.00000 -0.08027 0.00000 0.00000 0.00000 58 2PY 0.00916 0.00000 0.01162 0.01747 0.05165 59 2PZ 0.01037 0.00000 0.02725 -0.01265 0.02972 60 3S 0.00886 0.00000 -0.06360 -0.01183 0.01843 61 3PX 0.00000 -0.09063 0.00000 0.00000 0.00000 62 3PY -0.01331 0.00000 0.01108 0.01225 0.01860 63 3PZ 0.00754 0.00000 0.02802 -0.01048 0.01740 64 8 C 1S 0.00473 0.00000 -0.00813 0.00238 0.00156 65 2S -0.01121 0.00000 0.01470 -0.00524 0.00271 66 2PX 0.00000 -0.08027 0.00000 0.00000 0.00000 67 2PY -0.00916 0.00000 0.01162 -0.01747 -0.05165 68 2PZ 0.01037 0.00000 -0.02725 -0.01265 0.02972 69 3S 0.00886 0.00000 0.06360 -0.01183 0.01843 70 3PX 0.00000 -0.09063 0.00000 0.00000 0.00000 71 3PY 0.01331 0.00000 0.01108 -0.01225 -0.01860 72 3PZ 0.00754 0.00000 -0.02802 -0.01048 0.01740 73 9 C 1S 0.00633 0.00000 0.00379 0.01304 -0.00017 74 2S -0.01115 0.00000 -0.00945 -0.02609 -0.02104 75 2PX 0.00000 -0.01128 0.00000 0.00000 0.00000 76 2PY 0.01749 0.00000 0.01201 0.02784 -0.00641 77 2PZ 0.02060 0.00000 0.01145 0.03658 0.00365 78 3S -0.01461 0.00000 0.00805 -0.03418 -0.03450 79 3PX 0.00000 -0.02824 0.00000 0.00000 0.00000 80 3PY -0.01314 0.00000 0.02004 0.02249 -0.00574 81 3PZ 0.02968 0.00000 -0.03008 0.02586 0.00363 82 10 C 1S 0.00633 0.00000 -0.00379 0.01304 -0.00017 83 2S -0.01115 0.00000 0.00945 -0.02609 -0.02104 84 2PX 0.00000 -0.01128 0.00000 0.00000 0.00000 85 2PY -0.01749 0.00000 0.01201 -0.02784 0.00641 86 2PZ 0.02060 0.00000 -0.01145 0.03658 0.00365 87 3S -0.01461 0.00000 -0.00805 -0.03418 -0.03450 88 3PX 0.00000 -0.02824 0.00000 0.00000 0.00000 89 3PY 0.01314 0.00000 0.02004 -0.02249 0.00574 90 3PZ 0.02968 0.00000 0.03008 0.02586 0.00363 91 11 C 1S 0.00890 0.00000 0.00456 -0.01455 0.01028 92 2S -0.01761 0.00000 -0.00464 0.02929 -0.03989 93 2PX 0.00000 -0.04418 0.00000 0.00000 0.00000 94 2PY 0.00904 0.00000 -0.01958 -0.01149 0.03123 95 2PZ -0.02482 0.00000 -0.02676 0.03756 -0.06668 96 3S -0.02237 0.00000 -0.03772 0.05980 -0.04205 97 3PX 0.00000 -0.06203 0.00000 0.00000 0.00000 98 3PY 0.00308 0.00000 -0.01461 0.00510 0.00977 99 3PZ -0.01535 0.00000 -0.05007 0.03001 -0.03481 100 12 C 1S 0.00890 0.00000 -0.00456 -0.01455 0.01028 101 2S -0.01761 0.00000 0.00464 0.02929 -0.03989 102 2PX 0.00000 -0.04418 0.00000 0.00000 0.00000 103 2PY -0.00904 0.00000 -0.01958 0.01149 -0.03123 104 2PZ -0.02482 0.00000 0.02676 0.03756 -0.06668 105 3S -0.02237 0.00000 0.03772 0.05980 -0.04205 106 3PX 0.00000 -0.06203 0.00000 0.00000 0.00000 107 3PY -0.00308 0.00000 -0.01461 -0.00510 -0.00977 108 3PZ -0.01535 0.00000 0.05007 0.03001 -0.03481 109 13 C 1S -0.00442 0.00000 0.00041 -0.00852 0.01565 110 2S 0.00648 0.00000 0.00183 0.01558 0.00421 111 2PX 0.00000 -0.00888 0.00000 0.00000 0.00000 112 2PY -0.00207 0.00000 0.00184 -0.00447 0.05039 113 2PZ -0.01185 0.00000 0.00066 -0.02913 -0.01105 114 3S 0.00521 0.00000 -0.01944 0.04058 -0.00062 115 3PX 0.00000 -0.00572 0.00000 0.00000 0.00000 116 3PY -0.00288 0.00000 0.00796 -0.01130 0.02120 117 3PZ -0.00475 0.00000 0.01932 -0.02204 -0.00724 118 14 C 1S -0.00442 0.00000 -0.00041 -0.00852 0.01565 119 2S 0.00648 0.00000 -0.00183 0.01558 0.00421 120 2PX 0.00000 -0.00888 0.00000 0.00000 0.00000 121 2PY 0.00207 0.00000 0.00184 0.00447 -0.05039 122 2PZ -0.01185 0.00000 -0.00066 -0.02913 -0.01105 123 3S 0.00521 0.00000 0.01944 0.04058 -0.00062 124 3PX 0.00000 -0.00572 0.00000 0.00000 0.00000 125 3PY 0.00288 0.00000 0.00796 0.01130 -0.02120 126 3PZ -0.00475 0.00000 -0.01932 -0.02204 -0.00724 127 15 H 1S 0.01428 0.00000 0.03134 -0.01240 0.00951 128 2S 0.01255 0.00000 0.04504 -0.01200 0.01366 129 16 H 1S 0.01428 0.00000 -0.03134 -0.01240 0.00951 130 2S 0.01255 0.00000 -0.04504 -0.01200 0.01366 131 17 H 1S 0.00148 0.00000 0.00460 0.00191 0.04121 132 2S 0.00456 0.00000 0.00324 0.00000 0.02790 133 18 H 1S 0.00148 0.00000 -0.00460 0.00191 0.04121 134 2S 0.00456 0.00000 -0.00324 0.00000 0.02790 135 19 H 1S 0.01257 0.00000 0.01778 -0.02033 0.03172 136 2S 0.01481 0.00000 0.01923 -0.03173 0.03110 137 20 H 1S 0.01257 0.00000 -0.01778 -0.02033 0.03172 138 2S 0.01481 0.00000 -0.01923 -0.03173 0.03110 139 21 H 1S -0.00427 0.00000 0.00127 -0.01036 -0.02374 140 2S -0.00652 0.00000 -0.00002 -0.01775 -0.01610 141 22 H 1S -0.00427 0.00000 -0.00127 -0.01036 -0.02374 142 2S -0.00652 0.00000 0.00002 -0.01775 -0.01610 16 17 18 19 20 16 3PX 0.21097 17 3PY 0.00000 0.19546 18 3PZ 0.00000 0.00000 0.18824 19 3 C 1S 0.00000 -0.01822 0.00441 2.05153 20 2S 0.00000 0.06916 -0.01809 -0.01678 0.24398 21 2PX 0.09603 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.16765 0.09767 0.00004 -0.00513 23 2PZ 0.00000 0.07180 -0.10028 -0.00458 0.01396 24 3S 0.00000 0.03205 0.00690 -0.24369 0.20971 25 3PX 0.07608 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.07255 -0.00912 0.01377 -0.00705 27 3PZ 0.00000 -0.01075 -0.08762 0.01082 -0.04029 28 4 C 1S 0.00000 0.01822 0.00441 -0.00448 0.00931 29 2S 0.00000 -0.06916 -0.01809 0.00931 -0.01868 30 2PX 0.09603 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.16765 -0.09767 0.01411 -0.02889 32 2PZ 0.00000 -0.07180 -0.10028 -0.00358 0.00647 33 3S 0.00000 -0.03205 0.00690 -0.00620 0.00064 34 3PX 0.07608 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.07255 0.00912 0.00775 -0.01199 36 3PZ 0.00000 0.01075 -0.08762 -0.02162 0.02676 37 5 C 1S 0.00000 0.00786 0.00901 0.01801 -0.04070 38 2S 0.00000 -0.03705 -0.01216 -0.03903 0.05379 39 2PX -0.01500 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.03954 -0.03787 0.06878 -0.11708 41 2PZ 0.00000 0.03342 0.01545 0.04336 -0.07126 42 3S 0.00000 -0.01457 0.02017 -0.00467 0.06895 43 3PX -0.02445 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.01426 -0.05458 0.01405 -0.05992 45 3PZ 0.00000 0.03281 0.00904 -0.00250 -0.00107 46 6 C 1S 0.00000 -0.00786 0.00901 0.00145 -0.00377 47 2S 0.00000 0.03705 -0.01216 -0.00492 0.00755 48 2PX -0.01500 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.03954 0.03787 -0.00686 0.01246 50 2PZ 0.00000 -0.03342 0.01545 0.00312 -0.00721 51 3S 0.00000 0.01457 0.02017 0.01321 -0.00790 52 3PX -0.02445 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.01426 0.05458 0.00685 -0.00128 54 3PZ 0.00000 -0.03281 0.00904 0.00967 -0.01317 55 7 C 1S 0.00000 0.00445 -0.00312 -0.00361 0.00637 56 2S 0.00000 0.01817 0.01338 0.00567 -0.00771 57 2PX -0.08580 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00392 0.02197 -0.00470 0.00973 59 2PZ 0.00000 0.02125 -0.01391 -0.01405 0.02660 60 3S 0.00000 -0.02538 -0.00434 0.01634 -0.04801 61 3PX -0.09235 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.01011 0.03414 -0.00847 0.02886 63 3PZ 0.00000 0.02798 -0.01274 -0.01804 0.03383 64 8 C 1S 0.00000 -0.00445 -0.00312 0.00034 -0.00075 65 2S 0.00000 -0.01817 0.01338 -0.00002 -0.00038 66 2PX -0.08580 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 -0.00392 -0.02197 -0.00106 0.00033 68 2PZ 0.00000 -0.02125 -0.01391 0.00032 -0.00009 69 3S 0.00000 0.02538 -0.00434 -0.02117 0.02319 70 3PX -0.09235 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.01011 -0.03414 -0.00812 0.00783 72 3PZ 0.00000 -0.02798 -0.01274 0.00340 -0.00416 73 9 C 1S 0.00000 0.02293 -0.00517 -0.00199 0.00404 74 2S 0.00000 -0.04568 -0.00848 0.00404 -0.01028 75 2PX -0.02283 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.07087 -0.01339 -0.00017 0.00167 77 2PZ 0.00000 0.00218 -0.00117 -0.00693 0.01174 78 3S 0.00000 -0.01748 -0.02060 -0.00773 0.02207 79 3PX -0.03399 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.03909 0.02476 0.00631 -0.00119 81 3PZ 0.00000 -0.04591 -0.01565 0.00693 -0.02516 82 10 C 1S 0.00000 -0.02293 -0.00517 0.00101 -0.00396 83 2S 0.00000 0.04568 -0.00848 -0.00396 0.00717 84 2PX -0.02283 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.07087 0.01339 -0.00532 0.01248 86 2PZ 0.00000 -0.00218 -0.00117 0.00599 -0.01010 87 3S 0.00000 0.01748 -0.02060 0.01097 -0.01193 88 3PX -0.03399 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.03909 -0.02476 -0.00959 0.01275 90 3PZ 0.00000 0.04591 -0.01565 -0.01550 0.01662 91 11 C 1S 0.00000 -0.01394 -0.03400 0.01326 -0.02924 92 2S 0.00000 0.01008 0.02375 -0.02795 0.04048 93 2PX -0.04799 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00649 0.08040 -0.02864 0.04558 95 2PZ 0.00000 0.00416 0.04866 -0.06094 0.10266 96 3S 0.00000 -0.01471 0.03528 0.00953 0.02516 97 3PX -0.06156 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.01342 0.04186 0.00245 -0.00509 99 3PZ 0.00000 -0.02807 0.02094 -0.00812 0.03676 100 12 C 1S 0.00000 0.01394 -0.03400 -0.00496 0.00913 101 2S 0.00000 -0.01008 0.02375 0.00925 -0.01613 102 2PX -0.04799 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00649 -0.08040 0.01209 -0.01908 104 2PZ 0.00000 -0.00416 0.04866 0.01000 -0.01886 105 3S 0.00000 0.01471 0.03528 0.01035 -0.03146 106 3PX -0.06156 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.01342 -0.04186 0.01466 -0.02643 108 3PZ 0.00000 0.02807 0.02094 0.00557 -0.01698 109 13 C 1S 0.00000 -0.01609 0.00832 -0.00075 0.00106 110 2S 0.00000 0.01337 0.01381 0.00093 -0.00158 111 2PX -0.01619 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 -0.00096 0.05071 -0.00065 0.00097 113 2PZ 0.00000 -0.03152 -0.02436 -0.00313 0.00421 114 3S 0.00000 -0.00525 0.02592 0.01026 -0.01459 115 3PX -0.01093 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.01399 0.01724 -0.00357 0.00468 117 3PZ 0.00000 0.00332 -0.01972 -0.00776 0.01172 118 14 C 1S 0.00000 0.01609 0.00832 0.00013 0.00096 119 2S 0.00000 -0.01337 0.01381 0.00031 -0.00187 120 2PX -0.01619 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.00096 -0.05071 -0.00056 0.00087 122 2PZ 0.00000 0.03152 -0.02436 0.00100 0.00030 123 3S 0.00000 0.00525 0.02592 -0.00110 0.00704 124 3PX -0.01093 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.01399 -0.01724 -0.00254 0.00404 126 3PZ 0.00000 -0.00332 -0.01972 0.00395 -0.00837 127 15 H 1S 0.00000 0.01084 -0.04218 0.01030 -0.02105 128 2S 0.00000 0.03005 -0.02517 0.01037 -0.01452 129 16 H 1S 0.00000 -0.01084 -0.04218 0.00297 -0.00416 130 2S 0.00000 -0.03005 -0.02517 0.00640 -0.00823 131 17 H 1S 0.00000 0.00558 0.01649 -0.00657 0.01316 132 2S 0.00000 -0.00776 0.00459 -0.00387 0.00640 133 18 H 1S 0.00000 -0.00558 0.01649 -0.00095 0.00227 134 2S 0.00000 0.00776 0.00459 -0.00272 0.00486 135 19 H 1S 0.00000 0.00765 0.01098 0.00936 -0.01842 136 2S 0.00000 0.00613 -0.00574 0.00948 -0.01432 137 20 H 1S 0.00000 -0.00765 0.01098 -0.00848 0.01446 138 2S 0.00000 -0.00613 -0.00574 -0.00727 0.01182 139 21 H 1S 0.00000 -0.00953 -0.02576 -0.00157 0.00209 140 2S 0.00000 -0.00842 -0.02098 -0.00164 0.00245 141 22 H 1S 0.00000 0.00953 -0.02576 0.00057 -0.00038 142 2S 0.00000 0.00842 -0.02098 -0.00025 0.00157 21 22 23 24 25 21 2PX 0.26248 22 2PY 0.00000 0.39634 23 2PZ 0.00000 0.00036 0.35753 24 3S 0.00000 0.03046 -0.00361 0.24730 25 3PX 0.23046 0.00000 0.00000 0.00000 0.20739 26 3PY 0.00000 0.14778 0.04977 -0.00203 0.00000 27 3PZ 0.00000 0.02719 0.22088 -0.03170 0.00000 28 4 C 1S 0.00000 -0.01411 -0.00358 -0.00620 0.00000 29 2S 0.00000 0.02889 0.00647 0.00064 0.00000 30 2PX -0.00734 0.00000 0.00000 0.00000 -0.02156 31 2PY 0.00000 0.05282 -0.00732 -0.04127 0.00000 32 2PZ 0.00000 0.00732 -0.02875 0.00336 0.00000 33 3S 0.00000 0.04127 0.00336 0.01895 0.00000 34 3PX -0.02156 0.00000 0.00000 0.00000 -0.02879 35 3PY 0.00000 0.04588 -0.04001 -0.00574 0.00000 36 3PZ 0.00000 -0.03462 0.00052 0.00180 0.00000 37 5 C 1S 0.00000 -0.06966 -0.03280 0.03054 0.00000 38 2S 0.00000 0.12059 0.05711 0.04870 0.00000 39 2PX 0.20167 0.00000 0.00000 0.00000 0.17976 40 2PY 0.00000 -0.21629 -0.10825 -0.11320 0.00000 41 2PZ 0.00000 -0.14274 -0.04303 -0.10491 0.00000 42 3S 0.00000 0.10620 -0.01879 0.03821 0.00000 43 3PX 0.18230 0.00000 0.00000 0.00000 0.16583 44 3PY 0.00000 -0.09978 0.01162 -0.04480 0.00000 45 3PZ 0.00000 -0.06275 -0.01665 -0.02184 0.00000 46 6 C 1S 0.00000 0.00667 -0.00149 -0.00431 0.00000 47 2S 0.00000 -0.01362 0.00456 0.00616 0.00000 48 2PX -0.03249 0.00000 0.00000 0.00000 -0.03378 49 2PY 0.00000 -0.02429 0.00806 0.04082 0.00000 50 2PZ 0.00000 0.01244 -0.00266 -0.00059 0.00000 51 3S 0.00000 0.00586 -0.01283 0.00109 0.00000 52 3PX -0.03738 0.00000 0.00000 0.00000 -0.03606 53 3PY 0.00000 -0.00658 -0.00441 0.02189 0.00000 54 3PZ 0.00000 0.02515 0.00524 -0.00462 0.00000 55 7 C 1S 0.00000 0.00721 0.00829 0.00113 0.00000 56 2S 0.00000 -0.01410 -0.01846 -0.04171 0.00000 57 2PX -0.01237 0.00000 0.00000 0.00000 -0.02509 58 2PY 0.00000 0.01294 0.00843 0.01485 0.00000 59 2PZ 0.00000 0.02893 0.03054 0.04543 0.00000 60 3S 0.00000 -0.00643 -0.00869 -0.06209 0.00000 61 3PX -0.03187 0.00000 0.00000 0.00000 -0.04092 62 3PY 0.00000 0.01962 -0.02101 0.02106 0.00000 63 3PZ 0.00000 0.01712 0.03250 0.03119 0.00000 64 8 C 1S 0.00000 0.00173 -0.00201 0.00213 0.00000 65 2S 0.00000 -0.00156 0.00317 0.01266 0.00000 66 2PX -0.00934 0.00000 0.00000 0.00000 -0.00856 67 2PY 0.00000 -0.00249 0.00278 0.00845 0.00000 68 2PZ 0.00000 0.00479 -0.00585 0.00001 0.00000 69 3S 0.00000 -0.04529 0.01884 0.02243 0.00000 70 3PX -0.00250 0.00000 0.00000 0.00000 -0.00125 71 3PY 0.00000 -0.01214 0.00737 0.00114 0.00000 72 3PZ 0.00000 0.01239 0.00180 0.00067 0.00000 73 9 C 1S 0.00000 -0.00017 0.00693 -0.00773 0.00000 74 2S 0.00000 0.00167 -0.01174 0.02207 0.00000 75 2PX -0.09471 0.00000 0.00000 0.00000 -0.10294 76 2PY 0.00000 -0.02539 0.00701 -0.02712 0.00000 77 2PZ 0.00000 -0.00701 0.02387 0.04887 0.00000 78 3S 0.00000 -0.02712 -0.04887 0.04595 0.00000 79 3PX -0.10294 0.00000 0.00000 0.00000 -0.10880 80 3PY 0.00000 -0.00833 -0.00791 -0.01254 0.00000 81 3PZ 0.00000 0.01110 0.02286 0.00809 0.00000 82 10 C 1S 0.00000 0.00532 -0.00599 0.01097 0.00000 83 2S 0.00000 -0.01248 0.01010 -0.01193 0.00000 84 2PX 0.01013 0.00000 0.00000 0.00000 0.00844 85 2PY 0.00000 -0.02160 0.01956 -0.01010 0.00000 86 2PZ 0.00000 0.01956 -0.01693 -0.02771 0.00000 87 3S 0.00000 0.01010 0.02771 -0.02633 0.00000 88 3PX 0.00844 0.00000 0.00000 0.00000 0.00749 89 3PY 0.00000 -0.02645 0.03376 -0.00182 0.00000 90 3PZ 0.00000 -0.02464 -0.00379 -0.00940 0.00000 91 11 C 1S 0.00000 0.00946 0.06229 0.03345 0.00000 92 2S 0.00000 -0.01704 -0.10492 0.00978 0.00000 93 2PX 0.05271 0.00000 0.00000 0.00000 0.02670 94 2PY 0.00000 -0.01127 -0.11505 0.09631 0.00000 95 2PZ 0.00000 -0.04159 -0.23972 0.09713 0.00000 96 3S 0.00000 0.01572 -0.12089 -0.00768 0.00000 97 3PX 0.02574 0.00000 0.00000 0.00000 0.00535 98 3PY 0.00000 0.00088 -0.04358 0.01959 0.00000 99 3PZ 0.00000 0.01089 -0.12427 0.03626 0.00000 100 12 C 1S 0.00000 -0.01184 -0.00815 -0.00233 0.00000 101 2S 0.00000 0.02646 0.01469 -0.03170 0.00000 102 2PX -0.02019 0.00000 0.00000 0.00000 -0.04193 103 2PY 0.00000 0.01707 0.04002 -0.08150 0.00000 104 2PZ 0.00000 0.02729 -0.00015 -0.02112 0.00000 105 3S 0.00000 0.02485 0.04631 -0.04207 0.00000 106 3PX -0.03761 0.00000 0.00000 0.00000 -0.05484 107 3PY 0.00000 0.01855 0.04453 -0.04557 0.00000 108 3PZ 0.00000 -0.00432 0.02859 -0.02518 0.00000 109 13 C 1S 0.00000 -0.00175 0.00199 0.01154 0.00000 110 2S 0.00000 0.00180 -0.00204 -0.00933 0.00000 111 2PX 0.03767 0.00000 0.00000 0.00000 0.04828 112 2PY 0.00000 -0.00309 0.00251 0.00618 0.00000 113 2PZ 0.00000 -0.00762 0.00686 0.02685 0.00000 114 3S 0.00000 0.02505 -0.01939 -0.02039 0.00000 115 3PX 0.04692 0.00000 0.00000 0.00000 0.05717 116 3PY 0.00000 -0.00870 0.00080 -0.00138 0.00000 117 3PZ 0.00000 -0.01847 0.01669 0.02123 0.00000 118 14 C 1S 0.00000 0.00029 -0.00020 -0.02087 0.00000 119 2S 0.00000 0.00108 -0.00093 0.01951 0.00000 120 2PX 0.00002 0.00000 0.00000 0.00000 0.00969 121 2PY 0.00000 -0.00286 0.00242 0.00881 0.00000 122 2PZ 0.00000 0.00136 -0.00364 -0.04282 0.00000 123 3S 0.00000 -0.00581 -0.00153 0.02545 0.00000 124 3PX 0.00479 0.00000 0.00000 0.00000 0.01506 125 3PY 0.00000 -0.00274 0.00034 0.00154 0.00000 126 3PZ 0.00000 0.01126 -0.00654 -0.02556 0.00000 127 15 H 1S 0.00000 -0.04538 -0.00531 -0.01607 0.00000 128 2S 0.00000 -0.06604 -0.01002 -0.01461 0.00000 129 16 H 1S 0.00000 0.01131 -0.00642 -0.02347 0.00000 130 2S 0.00000 0.02138 -0.01083 -0.01748 0.00000 131 17 H 1S 0.00000 0.02441 0.01320 0.00675 0.00000 132 2S 0.00000 0.02715 0.02365 0.01015 0.00000 133 18 H 1S 0.00000 -0.00267 0.00033 0.00412 0.00000 134 2S 0.00000 -0.00725 0.00149 0.00151 0.00000 135 19 H 1S 0.00000 -0.00500 0.04385 -0.01452 0.00000 136 2S 0.00000 -0.00851 0.05430 -0.00761 0.00000 137 20 H 1S 0.00000 -0.01356 -0.02504 0.03154 0.00000 138 2S 0.00000 -0.02141 -0.02367 0.02392 0.00000 139 21 H 1S 0.00000 -0.00404 0.00375 0.01102 0.00000 140 2S 0.00000 -0.00532 0.00380 0.01043 0.00000 141 22 H 1S 0.00000 0.00145 -0.00206 -0.01149 0.00000 142 2S 0.00000 0.00058 0.00034 -0.01016 0.00000 26 27 28 29 30 26 3PY 0.08336 27 3PZ 0.05284 0.17767 28 4 C 1S -0.00775 -0.02162 2.05153 29 2S 0.01199 0.02676 -0.01678 0.24398 30 2PX 0.00000 0.00000 0.00000 0.00000 0.26248 31 2PY 0.04588 0.03462 -0.00004 0.00513 0.00000 32 2PZ 0.04001 0.00052 -0.00458 0.01396 0.00000 33 3S 0.00574 0.00180 -0.24369 0.20971 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.23046 35 3PY 0.01152 -0.01518 -0.01377 0.00705 0.00000 36 3PZ 0.01518 -0.00697 0.01082 -0.04029 0.00000 37 5 C 1S -0.00995 0.00461 0.00145 -0.00377 0.00000 38 2S 0.04964 0.04678 -0.00492 0.00755 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.03249 40 2PY -0.09119 -0.02046 0.00686 -0.01246 0.00000 41 2PZ -0.06861 -0.07500 0.00312 -0.00721 0.00000 42 3S 0.01996 -0.02397 0.01321 -0.00790 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.03738 44 3PY -0.02592 0.05286 -0.00685 0.00128 0.00000 45 3PZ -0.02882 -0.04543 0.00967 -0.01317 0.00000 46 6 C 1S -0.00494 -0.00253 0.01801 -0.04070 0.00000 47 2S -0.00174 -0.00199 -0.03903 0.05379 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.20167 49 2PY -0.02114 0.00618 -0.06878 0.11708 0.00000 50 2PZ -0.00143 0.01151 0.04336 -0.07126 0.00000 51 3S -0.00164 -0.00233 -0.00467 0.06895 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.18230 53 3PY -0.02011 0.00102 -0.01405 0.05992 0.00000 54 3PZ 0.00951 0.01825 -0.00250 -0.00107 0.00000 55 7 C 1S 0.00087 0.00724 0.00034 -0.00075 0.00000 56 2S -0.01421 -0.04329 -0.00002 -0.00038 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 -0.00934 58 2PY 0.01340 -0.00777 0.00106 -0.00033 0.00000 59 2PZ 0.02328 0.04163 0.00032 -0.00009 0.00000 60 3S 0.00299 -0.01511 -0.02117 0.02319 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 -0.00250 62 3PY 0.00128 -0.03757 0.00812 -0.00783 0.00000 63 3PZ 0.01571 0.02045 0.00340 -0.00416 0.00000 64 8 C 1S 0.00353 -0.00093 -0.00361 0.00637 0.00000 65 2S -0.00793 0.01125 0.00567 -0.00771 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 -0.01237 67 2PY -0.00233 0.00963 0.00470 -0.00973 0.00000 68 2PZ 0.00920 -0.00241 -0.01405 0.02660 0.00000 69 3S -0.01779 0.00847 0.01634 -0.04801 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.03187 71 3PY 0.00543 0.00562 0.00847 -0.02886 0.00000 72 3PZ 0.01247 0.01010 -0.01804 0.03383 0.00000 73 9 C 1S 0.00631 -0.00693 0.00101 -0.00396 0.00000 74 2S -0.00119 0.02516 -0.00396 0.00717 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.01013 76 2PY -0.00833 -0.01110 0.00532 -0.01248 0.00000 77 2PZ 0.00791 0.02286 0.00599 -0.01010 0.00000 78 3S -0.01254 -0.00809 0.01097 -0.01193 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00844 80 3PY -0.01930 -0.01942 0.00959 -0.01275 0.00000 81 3PZ 0.01942 0.04335 -0.01550 0.01662 0.00000 82 10 C 1S 0.00959 0.01550 -0.00199 0.00404 0.00000 83 2S -0.01275 -0.01662 0.00404 -0.01028 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.09471 85 2PY -0.02645 -0.02464 0.00017 -0.00167 0.00000 86 2PZ 0.03376 -0.00379 -0.00693 0.01174 0.00000 87 3S 0.00182 0.00940 -0.00773 0.02207 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.10294 89 3PY -0.00575 0.00903 -0.00631 0.00119 0.00000 90 3PZ 0.00903 -0.01430 0.00693 -0.02516 0.00000 91 11 C 1S 0.01627 0.03091 -0.00496 0.00913 0.00000 92 2S -0.03788 -0.07293 0.00925 -0.01613 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.02019 94 2PY -0.06803 -0.10580 -0.01209 0.01908 0.00000 95 2PZ -0.02637 -0.17390 0.01000 -0.01886 0.00000 96 3S -0.02161 -0.07263 0.01035 -0.03146 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.03761 98 3PY -0.03222 -0.03307 -0.01466 0.02643 0.00000 99 3PZ 0.01148 -0.07682 0.00557 -0.01698 0.00000 100 12 C 1S 0.00521 -0.00680 0.01326 -0.02924 0.00000 101 2S 0.01812 0.02772 -0.02795 0.04048 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.05271 103 2PY 0.04353 0.04896 0.02864 -0.04558 0.00000 104 2PZ -0.01506 0.00166 -0.06094 0.10266 0.00000 105 3S 0.01605 0.04214 0.00953 0.02516 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.02574 107 3PY 0.02436 0.04519 -0.00245 0.00509 0.00000 108 3PZ -0.01725 0.01199 -0.00812 0.03676 0.00000 109 13 C 1S -0.00568 0.00363 0.00013 0.00096 0.00000 110 2S -0.00164 -0.00903 0.00031 -0.00187 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 112 2PY -0.01829 -0.00372 0.00056 -0.00087 0.00000 113 2PZ -0.01324 0.01611 0.00100 0.00030 0.00000 114 3S 0.00871 -0.01253 -0.00110 0.00704 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00479 116 3PY -0.01012 -0.00674 0.00254 -0.00404 0.00000 117 3PZ -0.01375 0.00943 0.00395 -0.00837 0.00000 118 14 C 1S -0.00507 -0.01334 -0.00075 0.00106 0.00000 119 2S 0.00416 0.01131 0.00093 -0.00158 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.03767 121 2PY 0.01952 0.01416 0.00065 -0.00097 0.00000 122 2PZ 0.00336 -0.01893 -0.00313 0.00421 0.00000 123 3S -0.00305 -0.00001 0.01026 -0.01459 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.04692 125 3PY 0.00962 -0.00023 0.00357 -0.00468 0.00000 126 3PZ 0.01176 -0.00203 -0.00776 0.01172 0.00000 127 15 H 1S -0.01535 0.04328 0.00297 -0.00416 0.00000 128 2S -0.02684 0.01671 0.00640 -0.00823 0.00000 129 16 H 1S 0.01813 -0.00706 0.01030 -0.02105 0.00000 130 2S 0.01662 -0.00368 0.01037 -0.01452 0.00000 131 17 H 1S 0.01548 -0.00745 -0.00095 0.00227 0.00000 132 2S 0.01911 0.01454 -0.00272 0.00486 0.00000 133 18 H 1S -0.00368 -0.00253 -0.00657 0.01316 0.00000 134 2S -0.00299 -0.00582 -0.00387 0.00640 0.00000 135 19 H 1S -0.03617 0.02370 -0.00848 0.01446 0.00000 136 2S -0.01846 0.03341 -0.00727 0.01182 0.00000 137 20 H 1S -0.00092 -0.01653 0.00936 -0.01842 0.00000 138 2S -0.00635 -0.01773 0.00948 -0.01432 0.00000 139 21 H 1S -0.00306 0.00665 0.00057 -0.00038 0.00000 140 2S -0.00335 0.00612 -0.00025 0.00157 0.00000 141 22 H 1S 0.01226 -0.00017 -0.00157 0.00209 0.00000 142 2S 0.00677 -0.00164 -0.00164 0.00245 0.00000 31 32 33 34 35 31 2PY 0.39634 32 2PZ -0.00036 0.35753 33 3S -0.03046 -0.00361 0.24730 34 3PX 0.00000 0.00000 0.00000 0.20739 35 3PY 0.14778 -0.04977 0.00203 0.00000 0.08336 36 3PZ -0.02719 0.22088 -0.03170 0.00000 -0.05284 37 5 C 1S -0.00667 -0.00149 -0.00431 0.00000 0.00494 38 2S 0.01362 0.00456 0.00616 0.00000 0.00174 39 2PX 0.00000 0.00000 0.00000 -0.03378 0.00000 40 2PY -0.02429 -0.00806 -0.04082 0.00000 -0.02114 41 2PZ -0.01244 -0.00266 -0.00059 0.00000 0.00143 42 3S -0.00586 -0.01283 0.00109 0.00000 0.00164 43 3PX 0.00000 0.00000 0.00000 -0.03606 0.00000 44 3PY -0.00658 0.00441 -0.02189 0.00000 -0.02011 45 3PZ -0.02515 0.00524 -0.00462 0.00000 -0.00951 46 6 C 1S 0.06966 -0.03280 0.03054 0.00000 0.00995 47 2S -0.12059 0.05711 0.04870 0.00000 -0.04964 48 2PX 0.00000 0.00000 0.00000 0.17976 0.00000 49 2PY -0.21629 0.10825 0.11320 0.00000 -0.09119 50 2PZ 0.14274 -0.04303 -0.10491 0.00000 0.06861 51 3S -0.10620 -0.01879 0.03821 0.00000 -0.01996 52 3PX 0.00000 0.00000 0.00000 0.16583 0.00000 53 3PY -0.09978 -0.01162 0.04480 0.00000 -0.02592 54 3PZ 0.06275 -0.01665 -0.02184 0.00000 0.02882 55 7 C 1S -0.00173 -0.00201 0.00213 0.00000 -0.00353 56 2S 0.00156 0.00317 0.01266 0.00000 0.00793 57 2PX 0.00000 0.00000 0.00000 -0.00856 0.00000 58 2PY -0.00249 -0.00278 -0.00845 0.00000 -0.00233 59 2PZ -0.00479 -0.00585 0.00001 0.00000 -0.00920 60 3S 0.04529 0.01884 0.02243 0.00000 0.01779 61 3PX 0.00000 0.00000 0.00000 -0.00125 0.00000 62 3PY -0.01214 -0.00737 -0.00114 0.00000 0.00543 63 3PZ -0.01239 0.00180 0.00067 0.00000 -0.01247 64 8 C 1S -0.00721 0.00829 0.00113 0.00000 -0.00087 65 2S 0.01410 -0.01846 -0.04171 0.00000 0.01421 66 2PX 0.00000 0.00000 0.00000 -0.02509 0.00000 67 2PY 0.01294 -0.00843 -0.01485 0.00000 0.01340 68 2PZ -0.02893 0.03054 0.04543 0.00000 -0.02328 69 3S 0.00643 -0.00869 -0.06209 0.00000 -0.00299 70 3PX 0.00000 0.00000 0.00000 -0.04092 0.00000 71 3PY 0.01962 0.02101 -0.02106 0.00000 0.00128 72 3PZ -0.01712 0.03250 0.03119 0.00000 -0.01571 73 9 C 1S -0.00532 -0.00599 0.01097 0.00000 -0.00959 74 2S 0.01248 0.01010 -0.01193 0.00000 0.01275 75 2PX 0.00000 0.00000 0.00000 0.00844 0.00000 76 2PY -0.02160 -0.01956 0.01010 0.00000 -0.02645 77 2PZ -0.01956 -0.01693 -0.02771 0.00000 -0.03376 78 3S -0.01010 0.02771 -0.02633 0.00000 -0.00182 79 3PX 0.00000 0.00000 0.00000 0.00749 0.00000 80 3PY -0.02645 -0.03376 0.00182 0.00000 -0.00575 81 3PZ 0.02464 -0.00379 -0.00940 0.00000 -0.00903 82 10 C 1S 0.00017 0.00693 -0.00773 0.00000 -0.00631 83 2S -0.00167 -0.01174 0.02207 0.00000 0.00119 84 2PX 0.00000 0.00000 0.00000 -0.10294 0.00000 85 2PY -0.02539 -0.00701 0.02712 0.00000 -0.00833 86 2PZ 0.00701 0.02387 0.04887 0.00000 -0.00791 87 3S 0.02712 -0.04887 0.04595 0.00000 0.01254 88 3PX 0.00000 0.00000 0.00000 -0.10880 0.00000 89 3PY -0.00833 0.00791 0.01254 0.00000 -0.01930 90 3PZ -0.01110 0.02286 0.00809 0.00000 -0.01942 91 11 C 1S 0.01184 -0.00815 -0.00233 0.00000 -0.00521 92 2S -0.02646 0.01469 -0.03170 0.00000 -0.01812 93 2PX 0.00000 0.00000 0.00000 -0.04193 0.00000 94 2PY 0.01707 -0.04002 0.08150 0.00000 0.04353 95 2PZ -0.02729 -0.00015 -0.02112 0.00000 0.01506 96 3S -0.02485 0.04631 -0.04207 0.00000 -0.01605 97 3PX 0.00000 0.00000 0.00000 -0.05484 0.00000 98 3PY 0.01855 -0.04453 0.04557 0.00000 0.02436 99 3PZ 0.00432 0.02859 -0.02518 0.00000 0.01725 100 12 C 1S -0.00946 0.06229 0.03345 0.00000 -0.01627 101 2S 0.01704 -0.10492 0.00978 0.00000 0.03788 102 2PX 0.00000 0.00000 0.00000 0.02670 0.00000 103 2PY -0.01127 0.11505 -0.09631 0.00000 -0.06803 104 2PZ 0.04159 -0.23972 0.09713 0.00000 0.02637 105 3S -0.01572 -0.12089 -0.00768 0.00000 0.02161 106 3PX 0.00000 0.00000 0.00000 0.00535 0.00000 107 3PY 0.00088 0.04358 -0.01959 0.00000 -0.03222 108 3PZ -0.01089 -0.12427 0.03626 0.00000 -0.01148 109 13 C 1S -0.00029 -0.00020 -0.02087 0.00000 0.00507 110 2S -0.00108 -0.00093 0.01951 0.00000 -0.00416 111 2PX 0.00000 0.00000 0.00000 0.00969 0.00000 112 2PY -0.00286 -0.00242 -0.00881 0.00000 0.01952 113 2PZ -0.00136 -0.00364 -0.04282 0.00000 -0.00336 114 3S 0.00581 -0.00153 0.02545 0.00000 0.00305 115 3PX 0.00000 0.00000 0.00000 0.01506 0.00000 116 3PY -0.00274 -0.00034 -0.00154 0.00000 0.00962 117 3PZ -0.01126 -0.00654 -0.02556 0.00000 -0.01176 118 14 C 1S 0.00175 0.00199 0.01154 0.00000 0.00568 119 2S -0.00180 -0.00204 -0.00933 0.00000 0.00164 120 2PX 0.00000 0.00000 0.00000 0.04828 0.00000 121 2PY -0.00309 -0.00251 -0.00618 0.00000 -0.01829 122 2PZ 0.00762 0.00686 0.02685 0.00000 0.01324 123 3S -0.02505 -0.01939 -0.02039 0.00000 -0.00871 124 3PX 0.00000 0.00000 0.00000 0.05717 0.00000 125 3PY -0.00870 -0.00080 0.00138 0.00000 -0.01012 126 3PZ 0.01847 0.01669 0.02123 0.00000 0.01375 127 15 H 1S -0.01131 -0.00642 -0.02347 0.00000 -0.01813 128 2S -0.02138 -0.01083 -0.01748 0.00000 -0.01662 129 16 H 1S 0.04538 -0.00531 -0.01607 0.00000 0.01535 130 2S 0.06604 -0.01002 -0.01461 0.00000 0.02684 131 17 H 1S 0.00267 0.00033 0.00412 0.00000 0.00368 132 2S 0.00725 0.00149 0.00151 0.00000 0.00299 133 18 H 1S -0.02441 0.01320 0.00675 0.00000 -0.01548 134 2S -0.02715 0.02365 0.01015 0.00000 -0.01911 135 19 H 1S 0.01356 -0.02504 0.03154 0.00000 0.00092 136 2S 0.02141 -0.02367 0.02392 0.00000 0.00635 137 20 H 1S 0.00500 0.04385 -0.01452 0.00000 0.03617 138 2S 0.00851 0.05430 -0.00761 0.00000 0.01846 139 21 H 1S -0.00145 -0.00206 -0.01149 0.00000 -0.01226 140 2S -0.00058 0.00034 -0.01016 0.00000 -0.00677 141 22 H 1S 0.00404 0.00375 0.01102 0.00000 0.00306 142 2S 0.00532 0.00380 0.01043 0.00000 0.00335 36 37 38 39 40 36 3PZ 0.17767 37 5 C 1S -0.00253 2.05103 38 2S -0.00199 -0.01562 0.23831 39 2PX 0.00000 0.00000 0.00000 0.25835 40 2PY -0.00618 0.00012 -0.00701 0.00000 0.37588 41 2PZ 0.01151 0.00135 -0.00189 0.00000 0.00408 42 3S -0.00233 -0.24820 0.21694 0.00000 0.01331 43 3PX 0.00000 0.00000 0.00000 0.23719 0.00000 44 3PY -0.00102 0.01118 0.03393 0.00000 0.20401 45 3PZ 0.01825 -0.00868 -0.00496 0.00000 -0.03259 46 6 C 1S 0.00461 -0.00075 0.00118 0.00000 -0.00254 47 2S 0.04678 0.00118 -0.00262 0.00000 0.00403 48 2PX 0.00000 0.00000 0.00000 0.02137 0.00000 49 2PY 0.02046 0.00254 -0.00403 0.00000 0.00750 50 2PZ -0.07500 -0.00041 0.00051 0.00000 -0.00320 51 3S -0.02397 0.00671 -0.00252 0.00000 0.00890 52 3PX 0.00000 0.00000 0.00000 0.02506 0.00000 53 3PY -0.05286 0.00416 -0.00350 0.00000 0.00968 54 3PZ -0.04543 -0.00485 0.00668 0.00000 -0.00665 55 7 C 1S -0.00093 0.01488 -0.03348 0.00000 0.00257 56 2S 0.01125 -0.03348 0.04357 0.00000 -0.00586 57 2PX 0.00000 0.00000 0.00000 0.12494 0.00000 58 2PY -0.00963 0.00257 -0.00586 0.00000 0.00921 59 2PZ -0.00241 0.07086 -0.12020 0.00000 0.00522 60 3S 0.00847 0.01985 0.05556 0.00000 0.00380 61 3PX 0.00000 0.00000 0.00000 0.10194 0.00000 62 3PY -0.00562 -0.00103 -0.03489 0.00000 -0.02917 63 3PZ 0.01010 0.00787 -0.04530 0.00000 -0.01325 64 8 C 1S 0.00724 -0.00033 0.00073 0.00000 -0.00081 65 2S -0.04329 0.00073 -0.00095 0.00000 0.00109 66 2PX 0.00000 0.00000 0.00000 0.03814 0.00000 67 2PY 0.00777 0.00081 -0.00109 0.00000 0.00080 68 2PZ 0.04163 -0.00047 0.00145 0.00000 -0.00226 69 3S -0.01511 0.00136 -0.00785 0.00000 0.01014 70 3PX 0.00000 0.00000 0.00000 0.04748 0.00000 71 3PY 0.03757 -0.00126 -0.00167 0.00000 0.00144 72 3PZ 0.02045 -0.00272 0.00650 0.00000 -0.00581 73 9 C 1S 0.01550 -0.00361 0.00567 0.00000 -0.00470 74 2S -0.01662 0.00637 -0.00771 0.00000 0.00973 75 2PX 0.00000 0.00000 0.00000 -0.01237 0.00000 76 2PY 0.02464 0.00721 -0.01410 0.00000 0.01294 77 2PZ -0.00379 -0.00829 0.01846 0.00000 -0.00843 78 3S 0.00940 0.00113 -0.04171 0.00000 0.01485 79 3PX 0.00000 0.00000 0.00000 -0.02509 0.00000 80 3PY -0.00903 0.00087 -0.01421 0.00000 0.01340 81 3PZ -0.01430 -0.00724 0.04329 0.00000 0.00777 82 10 C 1S -0.00693 0.00034 -0.00002 0.00000 0.00106 83 2S 0.02516 -0.00075 -0.00038 0.00000 -0.00033 84 2PX 0.00000 0.00000 0.00000 -0.00934 0.00000 85 2PY 0.01110 -0.00173 0.00156 0.00000 -0.00249 86 2PZ 0.02286 0.00201 -0.00317 0.00000 0.00278 87 3S -0.00809 0.00213 0.01266 0.00000 -0.00845 88 3PX 0.00000 0.00000 0.00000 -0.00856 0.00000 89 3PY 0.01942 -0.00353 0.00793 0.00000 -0.00233 90 3PZ 0.04335 0.00093 -0.01125 0.00000 0.00963 91 11 C 1S -0.00680 -0.00240 0.00700 0.00000 -0.00553 92 2S 0.02772 0.00542 -0.01230 0.00000 0.01088 93 2PX 0.00000 0.00000 0.00000 0.00078 0.00000 94 2PY -0.04896 0.00859 -0.01796 0.00000 0.01888 95 2PZ 0.00166 0.00920 -0.01949 0.00000 0.02590 96 3S 0.04214 0.00264 0.00391 0.00000 0.01162 97 3PX 0.00000 0.00000 0.00000 -0.01657 0.00000 98 3PY -0.04519 0.00810 -0.01351 0.00000 0.01890 99 3PZ 0.01199 -0.00067 0.00476 0.00000 0.00967 100 12 C 1S 0.03091 0.00176 -0.00369 0.00000 0.00588 101 2S -0.07293 -0.00481 0.00835 0.00000 -0.01253 102 2PX 0.00000 0.00000 0.00000 -0.05891 0.00000 103 2PY 0.10580 -0.00676 0.01239 0.00000 -0.01933 104 2PZ -0.17390 -0.00234 0.00318 0.00000 -0.00717 105 3S -0.07263 -0.00188 0.00173 0.00000 -0.01123 106 3PX 0.00000 0.00000 0.00000 -0.06482 0.00000 107 3PY 0.03307 -0.00186 0.00535 0.00000 -0.00940 108 3PZ -0.07682 0.00187 -0.00438 0.00000 0.00046 109 13 C 1S -0.01334 -0.00064 0.00084 0.00000 -0.00080 110 2S 0.01131 0.00102 -0.00202 0.00000 0.00117 111 2PX 0.00000 0.00000 0.00000 0.01264 0.00000 112 2PY -0.01416 0.00243 -0.00352 0.00000 0.00074 113 2PZ -0.01893 -0.00070 0.00110 0.00000 -0.00098 114 3S -0.00001 0.00585 -0.00609 0.00000 0.00263 115 3PX 0.00000 0.00000 0.00000 0.01966 0.00000 116 3PY 0.00023 0.00425 -0.00836 0.00000 0.00486 117 3PZ -0.00203 0.00000 -0.00065 0.00000 -0.00302 118 14 C 1S 0.00363 0.00138 -0.00517 0.00000 0.00133 119 2S -0.00903 -0.00310 0.00750 0.00000 -0.00149 120 2PX 0.00000 0.00000 0.00000 0.00234 0.00000 121 2PY 0.00372 -0.00482 0.00895 0.00000 -0.00161 122 2PZ 0.01611 0.00676 -0.01457 0.00000 0.00438 123 3S -0.01253 -0.00588 0.00482 0.00000 -0.01212 124 3PX 0.00000 0.00000 0.00000 0.00113 0.00000 125 3PY 0.00674 0.00258 -0.00270 0.00000 -0.00317 126 3PZ 0.00943 0.00337 -0.00371 0.00000 0.00635 127 15 H 1S -0.00706 -0.06401 0.10236 0.00000 0.22525 128 2S -0.00368 -0.00769 0.02391 0.00000 0.15133 129 16 H 1S 0.04328 -0.00151 0.00248 0.00000 -0.00427 130 2S 0.01671 -0.00219 0.00434 0.00000 -0.00727 131 17 H 1S -0.00253 0.01171 -0.02212 0.00000 -0.01477 132 2S -0.00582 0.01355 -0.01555 0.00000 -0.01274 133 18 H 1S -0.00745 -0.00055 0.00063 0.00000 -0.00029 134 2S 0.01454 -0.00070 0.00035 0.00000 0.00004 135 19 H 1S -0.01653 0.00204 -0.00422 0.00000 0.00512 136 2S -0.01773 -0.00156 0.00260 0.00000 0.00586 137 20 H 1S 0.02370 0.00306 -0.00470 0.00000 0.00848 138 2S 0.03341 0.00473 -0.00743 0.00000 0.01233 139 21 H 1S -0.00017 -0.00161 0.00239 0.00000 -0.00083 140 2S -0.00164 -0.00181 0.00280 0.00000 -0.00039 141 22 H 1S 0.00665 0.00011 -0.00055 0.00000 -0.00009 142 2S 0.00612 0.00032 -0.00188 0.00000 -0.00080 41 42 43 44 45 41 2PZ 0.36002 42 3S 0.02708 0.26531 43 3PX 0.00000 0.00000 0.22095 44 3PY -0.04766 0.01257 0.00000 0.14615 45 3PZ 0.16641 0.01553 0.00000 -0.04396 0.08761 46 6 C 1S -0.00041 0.00671 0.00000 -0.00416 -0.00485 47 2S 0.00051 -0.00252 0.00000 0.00350 0.00668 48 2PX 0.00000 0.00000 0.02506 0.00000 0.00000 49 2PY 0.00320 -0.00890 0.00000 0.00968 0.00665 50 2PZ -0.00176 -0.00150 0.00000 -0.00127 -0.00750 51 3S -0.00150 -0.00573 0.00000 0.00337 -0.00048 52 3PX 0.00000 0.00000 0.02841 0.00000 0.00000 53 3PY 0.00127 -0.00337 0.00000 0.00494 -0.00142 54 3PZ -0.00750 -0.00048 0.00000 0.00142 -0.00795 55 7 C 1S -0.07086 0.01985 0.00000 -0.00103 -0.00787 56 2S 0.12020 0.05556 0.00000 -0.03489 0.04530 57 2PX 0.00000 0.00000 0.10194 0.00000 0.00000 58 2PY -0.00522 0.00380 0.00000 -0.02917 0.01325 59 2PZ -0.27472 -0.14754 0.00000 0.01976 -0.13222 60 3S 0.14754 0.03572 0.00000 -0.01405 0.05069 61 3PX 0.00000 0.00000 0.08307 0.00000 0.00000 62 3PY -0.01976 -0.01405 0.00000 -0.05531 0.00202 63 3PZ -0.13222 -0.05069 0.00000 -0.00202 -0.05658 64 8 C 1S 0.00047 0.00136 0.00000 0.00126 0.00272 65 2S -0.00145 -0.00785 0.00000 0.00167 -0.00650 66 2PX 0.00000 0.00000 0.04748 0.00000 0.00000 67 2PY -0.00226 -0.01014 0.00000 0.00144 -0.00581 68 2PZ -0.00174 -0.00637 0.00000 -0.00063 -0.00231 69 3S 0.00637 -0.01280 0.00000 0.00806 0.00397 70 3PX 0.00000 0.00000 0.05609 0.00000 0.00000 71 3PY -0.00063 -0.00806 0.00000 0.00360 0.00161 72 3PZ -0.00231 -0.00397 0.00000 0.00161 -0.00232 73 9 C 1S 0.01405 0.01634 0.00000 -0.00847 0.01804 74 2S -0.02660 -0.04801 0.00000 0.02886 -0.03383 75 2PX 0.00000 0.00000 -0.03187 0.00000 0.00000 76 2PY -0.02893 -0.00643 0.00000 0.01962 -0.01712 77 2PZ 0.03054 0.00869 0.00000 0.02101 0.03250 78 3S -0.04543 -0.06209 0.00000 0.02106 -0.03119 79 3PX 0.00000 0.00000 -0.04092 0.00000 0.00000 80 3PY -0.02328 0.00299 0.00000 0.00128 -0.01571 81 3PZ 0.04163 0.01511 0.00000 0.03757 0.02045 82 10 C 1S -0.00032 -0.02117 0.00000 0.00812 -0.00340 83 2S 0.00009 0.02319 0.00000 -0.00783 0.00416 84 2PX 0.00000 0.00000 -0.00250 0.00000 0.00000 85 2PY 0.00479 0.04529 0.00000 -0.01214 0.01239 86 2PZ -0.00585 -0.01884 0.00000 0.00737 0.00180 87 3S -0.00001 0.02243 0.00000 -0.00114 -0.00067 88 3PX 0.00000 0.00000 -0.00125 0.00000 0.00000 89 3PY 0.00920 0.01779 0.00000 0.00543 0.01247 90 3PZ -0.00241 -0.00847 0.00000 0.00562 0.01010 91 11 C 1S -0.00899 -0.02722 0.00000 0.02060 -0.00571 92 2S 0.01677 0.03560 0.00000 -0.02845 0.01466 93 2PX 0.00000 0.00000 -0.00960 0.00000 0.00000 94 2PY 0.02497 0.01142 0.00000 -0.01900 0.00570 95 2PZ 0.02731 0.02994 0.00000 -0.02761 0.03207 96 3S 0.01933 0.04712 0.00000 -0.02477 0.01318 97 3PX 0.00000 0.00000 -0.02369 0.00000 0.00000 98 3PY 0.00776 -0.00168 0.00000 -0.00185 -0.00437 99 3PZ 0.00500 0.01858 0.00000 -0.00793 0.01017 100 12 C 1S 0.00452 -0.00775 0.00000 0.00355 0.00266 101 2S -0.00900 0.00407 0.00000 -0.00238 -0.00678 102 2PX 0.00000 0.00000 -0.06667 0.00000 0.00000 103 2PY -0.01715 0.01585 0.00000 -0.00622 0.00091 104 2PZ -0.00147 0.01937 0.00000 -0.01403 -0.00939 105 3S -0.01375 -0.00413 0.00000 0.00244 -0.00743 106 3PX 0.00000 0.00000 -0.07099 0.00000 0.00000 107 3PY -0.01950 -0.00178 0.00000 0.00316 -0.00919 108 3PZ 0.00714 0.00757 0.00000 -0.00527 0.00070 109 13 C 1S 0.00191 0.00323 0.00000 -0.00075 0.00104 110 2S -0.00282 0.00265 0.00000 -0.00128 -0.00231 111 2PX 0.00000 0.00000 0.01667 0.00000 0.00000 112 2PY -0.00944 -0.00710 0.00000 -0.00297 -0.01827 113 2PZ -0.00042 -0.00088 0.00000 -0.00175 -0.00404 114 3S -0.01568 -0.00374 0.00000 -0.00292 -0.01039 115 3PX 0.00000 0.00000 0.02367 0.00000 0.00000 116 3PY -0.01410 -0.00452 0.00000 -0.00243 -0.01117 117 3PZ 0.00293 0.00255 0.00000 -0.00110 0.00265 118 14 C 1S -0.00837 0.01510 0.00000 -0.01555 -0.00190 119 2S 0.01332 -0.01371 0.00000 0.01581 0.00326 120 2PX 0.00000 0.00000 0.00025 0.00000 0.00000 121 2PY 0.01901 -0.00020 0.00000 0.01487 0.02267 122 2PZ -0.02992 0.00537 0.00000 -0.01930 -0.01380 123 3S 0.03114 -0.00951 0.00000 0.00476 0.01557 124 3PX 0.00000 0.00000 0.00085 0.00000 0.00000 125 3PY 0.00442 -0.00293 0.00000 0.00246 0.01147 126 3PZ -0.02108 -0.00241 0.00000 -0.00201 -0.01181 127 15 H 1S -0.11201 0.09965 0.00000 0.15914 -0.07458 128 2S -0.06998 0.02583 0.00000 0.09752 -0.04582 129 16 H 1S -0.00226 0.00370 0.00000 -0.00466 0.00011 130 2S -0.00313 0.00354 0.00000 -0.00569 -0.00357 131 17 H 1S -0.03728 -0.02435 0.00000 -0.03823 -0.01446 132 2S -0.04910 -0.02552 0.00000 -0.01696 -0.02035 133 18 H 1S 0.00154 0.00322 0.00000 -0.00047 0.00127 134 2S 0.00302 0.00607 0.00000 -0.00048 0.00455 135 19 H 1S 0.00736 0.00348 0.00000 -0.00202 -0.00709 136 2S -0.00089 -0.00251 0.00000 0.00848 -0.00892 137 20 H 1S 0.00650 -0.01452 0.00000 0.00792 0.00345 138 2S 0.01014 -0.01203 0.00000 0.00663 0.00490 139 21 H 1S 0.00509 0.00578 0.00000 0.00003 0.00559 140 2S 0.00594 0.00530 0.00000 0.00028 0.00532 141 22 H 1S -0.00139 -0.00357 0.00000 0.00125 0.00334 142 2S -0.00477 -0.00002 0.00000 -0.00360 0.00046 46 47 48 49 50 46 6 C 1S 2.05103 47 2S -0.01562 0.23831 48 2PX 0.00000 0.00000 0.25835 49 2PY -0.00012 0.00701 0.00000 0.37588 50 2PZ 0.00135 -0.00189 0.00000 -0.00408 0.36002 51 3S -0.24820 0.21694 0.00000 -0.01331 0.02708 52 3PX 0.00000 0.00000 0.23719 0.00000 0.00000 53 3PY -0.01118 -0.03393 0.00000 0.20401 0.04766 54 3PZ -0.00868 -0.00496 0.00000 0.03259 0.16641 55 7 C 1S -0.00033 0.00073 0.00000 0.00081 0.00047 56 2S 0.00073 -0.00095 0.00000 -0.00109 -0.00145 57 2PX 0.00000 0.00000 0.03814 0.00000 0.00000 58 2PY -0.00081 0.00109 0.00000 0.00080 0.00226 59 2PZ -0.00047 0.00145 0.00000 0.00226 -0.00174 60 3S 0.00136 -0.00785 0.00000 -0.01014 0.00637 61 3PX 0.00000 0.00000 0.04748 0.00000 0.00000 62 3PY 0.00126 0.00167 0.00000 0.00144 0.00063 63 3PZ -0.00272 0.00650 0.00000 0.00581 -0.00231 64 8 C 1S 0.01488 -0.03348 0.00000 -0.00257 -0.07086 65 2S -0.03348 0.04357 0.00000 0.00586 0.12020 66 2PX 0.00000 0.00000 0.12494 0.00000 0.00000 67 2PY -0.00257 0.00586 0.00000 0.00921 0.00522 68 2PZ 0.07086 -0.12020 0.00000 -0.00522 -0.27472 69 3S 0.01985 0.05556 0.00000 -0.00380 0.14754 70 3PX 0.00000 0.00000 0.10194 0.00000 0.00000 71 3PY 0.00103 0.03489 0.00000 -0.02917 0.01976 72 3PZ 0.00787 -0.04530 0.00000 0.01325 -0.13222 73 9 C 1S 0.00034 -0.00002 0.00000 -0.00106 -0.00032 74 2S -0.00075 -0.00038 0.00000 0.00033 0.00009 75 2PX 0.00000 0.00000 -0.00934 0.00000 0.00000 76 2PY 0.00173 -0.00156 0.00000 -0.00249 -0.00479 77 2PZ 0.00201 -0.00317 0.00000 -0.00278 -0.00585 78 3S 0.00213 0.01266 0.00000 0.00845 -0.00001 79 3PX 0.00000 0.00000 -0.00856 0.00000 0.00000 80 3PY 0.00353 -0.00793 0.00000 -0.00233 -0.00920 81 3PZ 0.00093 -0.01125 0.00000 -0.00963 -0.00241 82 10 C 1S -0.00361 0.00567 0.00000 0.00470 0.01405 83 2S 0.00637 -0.00771 0.00000 -0.00973 -0.02660 84 2PX 0.00000 0.00000 -0.01237 0.00000 0.00000 85 2PY -0.00721 0.01410 0.00000 0.01294 0.02893 86 2PZ -0.00829 0.01846 0.00000 0.00843 0.03054 87 3S 0.00113 -0.04171 0.00000 -0.01485 -0.04543 88 3PX 0.00000 0.00000 -0.02509 0.00000 0.00000 89 3PY -0.00087 0.01421 0.00000 0.01340 0.02328 90 3PZ -0.00724 0.04329 0.00000 -0.00777 0.04163 91 11 C 1S 0.00176 -0.00369 0.00000 -0.00588 0.00452 92 2S -0.00481 0.00835 0.00000 0.01253 -0.00900 93 2PX 0.00000 0.00000 -0.05891 0.00000 0.00000 94 2PY 0.00676 -0.01239 0.00000 -0.01933 0.01715 95 2PZ -0.00234 0.00318 0.00000 0.00717 -0.00147 96 3S -0.00188 0.00173 0.00000 0.01123 -0.01375 97 3PX 0.00000 0.00000 -0.06482 0.00000 0.00000 98 3PY 0.00186 -0.00535 0.00000 -0.00940 0.01950 99 3PZ 0.00187 -0.00438 0.00000 -0.00046 0.00714 100 12 C 1S -0.00240 0.00700 0.00000 0.00553 -0.00899 101 2S 0.00542 -0.01230 0.00000 -0.01088 0.01677 102 2PX 0.00000 0.00000 0.00078 0.00000 0.00000 103 2PY -0.00859 0.01796 0.00000 0.01888 -0.02497 104 2PZ 0.00920 -0.01949 0.00000 -0.02590 0.02731 105 3S 0.00264 0.00391 0.00000 -0.01162 0.01933 106 3PX 0.00000 0.00000 -0.01657 0.00000 0.00000 107 3PY -0.00810 0.01351 0.00000 0.01890 -0.00776 108 3PZ -0.00067 0.00476 0.00000 -0.00967 0.00500 109 13 C 1S 0.00138 -0.00517 0.00000 -0.00133 -0.00837 110 2S -0.00310 0.00750 0.00000 0.00149 0.01332 111 2PX 0.00000 0.00000 0.00234 0.00000 0.00000 112 2PY 0.00482 -0.00895 0.00000 -0.00161 -0.01901 113 2PZ 0.00676 -0.01457 0.00000 -0.00438 -0.02992 114 3S -0.00588 0.00482 0.00000 0.01212 0.03114 115 3PX 0.00000 0.00000 0.00113 0.00000 0.00000 116 3PY -0.00258 0.00270 0.00000 -0.00317 -0.00442 117 3PZ 0.00337 -0.00371 0.00000 -0.00635 -0.02108 118 14 C 1S -0.00064 0.00084 0.00000 0.00080 0.00191 119 2S 0.00102 -0.00202 0.00000 -0.00117 -0.00282 120 2PX 0.00000 0.00000 0.01264 0.00000 0.00000 121 2PY -0.00243 0.00352 0.00000 0.00074 0.00944 122 2PZ -0.00070 0.00110 0.00000 0.00098 -0.00042 123 3S 0.00585 -0.00609 0.00000 -0.00263 -0.01568 124 3PX 0.00000 0.00000 0.01966 0.00000 0.00000 125 3PY -0.00425 0.00836 0.00000 0.00486 0.01410 126 3PZ 0.00000 -0.00065 0.00000 0.00302 0.00293 127 15 H 1S -0.00151 0.00248 0.00000 0.00427 -0.00226 128 2S -0.00219 0.00434 0.00000 0.00727 -0.00313 129 16 H 1S -0.06401 0.10236 0.00000 -0.22525 -0.11201 130 2S -0.00769 0.02391 0.00000 -0.15133 -0.06998 131 17 H 1S -0.00055 0.00063 0.00000 0.00029 0.00154 132 2S -0.00070 0.00035 0.00000 -0.00004 0.00302 133 18 H 1S 0.01171 -0.02212 0.00000 0.01477 -0.03728 134 2S 0.01355 -0.01555 0.00000 0.01274 -0.04910 135 19 H 1S 0.00306 -0.00470 0.00000 -0.00848 0.00650 136 2S 0.00473 -0.00743 0.00000 -0.01233 0.01014 137 20 H 1S 0.00204 -0.00422 0.00000 -0.00512 0.00736 138 2S -0.00156 0.00260 0.00000 -0.00586 -0.00089 139 21 H 1S 0.00011 -0.00055 0.00000 0.00009 -0.00139 140 2S 0.00032 -0.00188 0.00000 0.00080 -0.00477 141 22 H 1S -0.00161 0.00239 0.00000 0.00083 0.00509 142 2S -0.00181 0.00280 0.00000 0.00039 0.00594 51 52 53 54 55 51 3S 0.26531 52 3PX 0.00000 0.22095 53 3PY -0.01257 0.00000 0.14615 54 3PZ 0.01553 0.00000 0.04396 0.08761 55 7 C 1S 0.00136 0.00000 -0.00126 0.00272 2.05103 56 2S -0.00785 0.00000 -0.00167 -0.00650 -0.01562 57 2PX 0.00000 0.04748 0.00000 0.00000 0.00000 58 2PY 0.01014 0.00000 0.00144 0.00581 0.00012 59 2PZ -0.00637 0.00000 0.00063 -0.00231 -0.00135 60 3S -0.01280 0.00000 -0.00806 0.00397 -0.24820 61 3PX 0.00000 0.05609 0.00000 0.00000 0.00000 62 3PY 0.00806 0.00000 0.00360 -0.00161 0.01118 63 3PZ -0.00397 0.00000 -0.00161 -0.00232 0.00868 64 8 C 1S 0.01985 0.00000 0.00103 -0.00787 -0.00075 65 2S 0.05556 0.00000 0.03489 0.04530 0.00118 66 2PX 0.00000 0.10194 0.00000 0.00000 0.00000 67 2PY -0.00380 0.00000 -0.02917 -0.01325 0.00254 68 2PZ -0.14754 0.00000 -0.01976 -0.13222 0.00041 69 3S 0.03572 0.00000 0.01405 0.05069 0.00671 70 3PX 0.00000 0.08307 0.00000 0.00000 0.00000 71 3PY 0.01405 0.00000 -0.05531 -0.00202 0.00416 72 3PZ -0.05069 0.00000 0.00202 -0.05658 0.00485 73 9 C 1S -0.02117 0.00000 -0.00812 -0.00340 0.01801 74 2S 0.02319 0.00000 0.00783 0.00416 -0.04070 75 2PX 0.00000 -0.00250 0.00000 0.00000 0.00000 76 2PY -0.04529 0.00000 -0.01214 -0.01239 -0.06966 77 2PZ -0.01884 0.00000 -0.00737 0.00180 0.03280 78 3S 0.02243 0.00000 0.00114 -0.00067 0.03054 79 3PX 0.00000 -0.00125 0.00000 0.00000 0.00000 80 3PY -0.01779 0.00000 0.00543 -0.01247 -0.00995 81 3PZ -0.00847 0.00000 -0.00562 0.01010 -0.00461 82 10 C 1S 0.01634 0.00000 0.00847 0.01804 0.00145 83 2S -0.04801 0.00000 -0.02886 -0.03383 -0.00377 84 2PX 0.00000 -0.03187 0.00000 0.00000 0.00000 85 2PY 0.00643 0.00000 0.01962 0.01712 -0.00667 86 2PZ 0.00869 0.00000 -0.02101 0.03250 0.00149 87 3S -0.06209 0.00000 -0.02106 -0.03119 -0.00431 88 3PX 0.00000 -0.04092 0.00000 0.00000 0.00000 89 3PY -0.00299 0.00000 0.00128 0.01571 0.00494 90 3PZ 0.01511 0.00000 -0.03757 0.02045 0.00253 91 11 C 1S -0.00775 0.00000 -0.00355 0.00266 0.00138 92 2S 0.00407 0.00000 0.00238 -0.00678 -0.00310 93 2PX 0.00000 -0.06667 0.00000 0.00000 0.00000 94 2PY -0.01585 0.00000 -0.00622 -0.00091 -0.00482 95 2PZ 0.01937 0.00000 0.01403 -0.00939 -0.00676 96 3S -0.00413 0.00000 -0.00244 -0.00743 -0.00588 97 3PX 0.00000 -0.07099 0.00000 0.00000 0.00000 98 3PY 0.00178 0.00000 0.00316 0.00919 0.00258 99 3PZ 0.00757 0.00000 0.00527 0.00070 -0.00337 100 12 C 1S -0.02722 0.00000 -0.02060 -0.00571 -0.00064 101 2S 0.03560 0.00000 0.02845 0.01466 0.00102 102 2PX 0.00000 -0.00960 0.00000 0.00000 0.00000 103 2PY -0.01142 0.00000 -0.01900 -0.00570 0.00243 104 2PZ 0.02994 0.00000 0.02761 0.03207 0.00070 105 3S 0.04712 0.00000 0.02477 0.01318 0.00585 106 3PX 0.00000 -0.02369 0.00000 0.00000 0.00000 107 3PY 0.00168 0.00000 -0.00185 0.00437 0.00425 108 3PZ 0.01858 0.00000 0.00793 0.01017 0.00000 109 13 C 1S 0.01510 0.00000 0.01555 -0.00190 0.00176 110 2S -0.01371 0.00000 -0.01581 0.00326 -0.00481 111 2PX 0.00000 0.00025 0.00000 0.00000 0.00000 112 2PY 0.00020 0.00000 0.01487 -0.02267 -0.00676 113 2PZ 0.00537 0.00000 0.01930 -0.01380 0.00234 114 3S -0.00951 0.00000 -0.00476 0.01557 -0.00188 115 3PX 0.00000 0.00085 0.00000 0.00000 0.00000 116 3PY 0.00293 0.00000 0.00246 -0.01147 -0.00186 117 3PZ -0.00241 0.00000 0.00201 -0.01181 -0.00187 118 14 C 1S 0.00323 0.00000 0.00075 0.00104 -0.00240 119 2S 0.00265 0.00000 0.00128 -0.00231 0.00542 120 2PX 0.00000 0.01667 0.00000 0.00000 0.00000 121 2PY 0.00710 0.00000 -0.00297 0.01827 0.00859 122 2PZ -0.00088 0.00000 0.00175 -0.00404 -0.00920 123 3S -0.00374 0.00000 0.00292 -0.01039 0.00264 124 3PX 0.00000 0.02367 0.00000 0.00000 0.00000 125 3PY 0.00452 0.00000 -0.00243 0.01117 0.00810 126 3PZ 0.00255 0.00000 0.00110 0.00265 0.00067 127 15 H 1S 0.00370 0.00000 0.00466 0.00011 0.01171 128 2S 0.00354 0.00000 0.00569 -0.00357 0.01355 129 16 H 1S 0.09965 0.00000 -0.15914 -0.07458 -0.00055 130 2S 0.02583 0.00000 -0.09752 -0.04582 -0.00070 131 17 H 1S 0.00322 0.00000 0.00047 0.00127 -0.06401 132 2S 0.00607 0.00000 0.00048 0.00455 -0.00769 133 18 H 1S -0.02435 0.00000 0.03823 -0.01446 -0.00151 134 2S -0.02552 0.00000 0.01696 -0.02035 -0.00219 135 19 H 1S -0.01452 0.00000 -0.00792 0.00345 0.00011 136 2S -0.01203 0.00000 -0.00663 0.00490 0.00032 137 20 H 1S 0.00348 0.00000 0.00202 -0.00709 -0.00161 138 2S -0.00251 0.00000 -0.00848 -0.00892 -0.00181 139 21 H 1S -0.00357 0.00000 -0.00125 0.00334 0.00306 140 2S -0.00002 0.00000 0.00360 0.00046 0.00473 141 22 H 1S 0.00578 0.00000 -0.00003 0.00559 0.00204 142 2S 0.00530 0.00000 -0.00028 0.00532 -0.00156 56 57 58 59 60 56 2S 0.23831 57 2PX 0.00000 0.25835 58 2PY -0.00701 0.00000 0.37588 59 2PZ 0.00189 0.00000 -0.00408 0.36002 60 3S 0.21694 0.00000 0.01331 -0.02708 0.26531 61 3PX 0.00000 0.23719 0.00000 0.00000 0.00000 62 3PY 0.03393 0.00000 0.20401 0.04766 0.01257 63 3PZ 0.00496 0.00000 0.03259 0.16641 -0.01553 64 8 C 1S 0.00118 0.00000 -0.00254 0.00041 0.00671 65 2S -0.00262 0.00000 0.00403 -0.00051 -0.00252 66 2PX 0.00000 0.02137 0.00000 0.00000 0.00000 67 2PY -0.00403 0.00000 0.00750 -0.00320 -0.00890 68 2PZ -0.00051 0.00000 0.00320 -0.00176 0.00150 69 3S -0.00252 0.00000 0.00890 0.00150 -0.00573 70 3PX 0.00000 0.02506 0.00000 0.00000 0.00000 71 3PY -0.00350 0.00000 0.00968 -0.00127 -0.00337 72 3PZ -0.00668 0.00000 0.00665 -0.00750 0.00048 73 9 C 1S -0.03903 0.00000 0.06878 -0.04336 -0.00467 74 2S 0.05379 0.00000 -0.11708 0.07126 0.06895 75 2PX 0.00000 0.20167 0.00000 0.00000 0.00000 76 2PY 0.12059 0.00000 -0.21629 0.14274 0.10620 77 2PZ -0.05711 0.00000 0.10825 -0.04303 0.01879 78 3S 0.04870 0.00000 -0.11320 0.10491 0.03821 79 3PX 0.00000 0.17976 0.00000 0.00000 0.00000 80 3PY 0.04964 0.00000 -0.09119 0.06861 0.01996 81 3PZ -0.04678 0.00000 0.02046 -0.07500 0.02397 82 10 C 1S -0.00492 0.00000 0.00686 -0.00312 0.01321 83 2S 0.00755 0.00000 -0.01246 0.00721 -0.00790 84 2PX 0.00000 -0.03249 0.00000 0.00000 0.00000 85 2PY 0.01362 0.00000 -0.02429 0.01244 -0.00586 86 2PZ -0.00456 0.00000 0.00806 -0.00266 0.01283 87 3S 0.00616 0.00000 -0.04082 0.00059 0.00109 88 3PX 0.00000 -0.03378 0.00000 0.00000 0.00000 89 3PY 0.00174 0.00000 -0.02114 -0.00143 0.00164 90 3PZ 0.00199 0.00000 0.00618 0.01151 0.00233 91 11 C 1S -0.00517 0.00000 0.00133 0.00837 0.01510 92 2S 0.00750 0.00000 -0.00149 -0.01332 -0.01371 93 2PX 0.00000 0.00234 0.00000 0.00000 0.00000 94 2PY 0.00895 0.00000 -0.00161 -0.01901 -0.00020 95 2PZ 0.01457 0.00000 -0.00438 -0.02992 -0.00537 96 3S 0.00482 0.00000 -0.01212 -0.03114 -0.00951 97 3PX 0.00000 0.00113 0.00000 0.00000 0.00000 98 3PY -0.00270 0.00000 -0.00317 -0.00442 -0.00293 99 3PZ 0.00371 0.00000 -0.00635 -0.02108 0.00241 100 12 C 1S 0.00084 0.00000 -0.00080 -0.00191 0.00323 101 2S -0.00202 0.00000 0.00117 0.00282 0.00265 102 2PX 0.00000 0.01264 0.00000 0.00000 0.00000 103 2PY -0.00352 0.00000 0.00074 0.00944 -0.00710 104 2PZ -0.00110 0.00000 0.00098 -0.00042 0.00088 105 3S -0.00609 0.00000 0.00263 0.01568 -0.00374 106 3PX 0.00000 0.01966 0.00000 0.00000 0.00000 107 3PY -0.00836 0.00000 0.00486 0.01410 -0.00452 108 3PZ 0.00065 0.00000 0.00302 0.00293 -0.00255 109 13 C 1S -0.00369 0.00000 0.00588 -0.00452 -0.00775 110 2S 0.00835 0.00000 -0.01253 0.00900 0.00407 111 2PX 0.00000 -0.05891 0.00000 0.00000 0.00000 112 2PY 0.01239 0.00000 -0.01933 0.01715 0.01585 113 2PZ -0.00318 0.00000 0.00717 -0.00147 -0.01937 114 3S 0.00173 0.00000 -0.01123 0.01375 -0.00413 115 3PX 0.00000 -0.06482 0.00000 0.00000 0.00000 116 3PY 0.00535 0.00000 -0.00940 0.01950 -0.00178 117 3PZ 0.00438 0.00000 -0.00046 0.00714 -0.00757 118 14 C 1S 0.00700 0.00000 -0.00553 0.00899 -0.02722 119 2S -0.01230 0.00000 0.01088 -0.01677 0.03560 120 2PX 0.00000 0.00078 0.00000 0.00000 0.00000 121 2PY -0.01796 0.00000 0.01888 -0.02497 0.01142 122 2PZ 0.01949 0.00000 -0.02590 0.02731 -0.02994 123 3S 0.00391 0.00000 0.01162 -0.01933 0.04712 124 3PX 0.00000 -0.01657 0.00000 0.00000 0.00000 125 3PY -0.01351 0.00000 0.01890 -0.00776 -0.00168 126 3PZ -0.00476 0.00000 -0.00967 0.00500 -0.01858 127 15 H 1S -0.02212 0.00000 -0.01477 0.03728 -0.02435 128 2S -0.01555 0.00000 -0.01274 0.04910 -0.02552 129 16 H 1S 0.00063 0.00000 -0.00029 -0.00154 0.00322 130 2S 0.00035 0.00000 0.00004 -0.00302 0.00607 131 17 H 1S 0.10236 0.00000 0.22525 0.11201 0.09965 132 2S 0.02391 0.00000 0.15133 0.06998 0.02583 133 18 H 1S 0.00248 0.00000 -0.00427 0.00226 0.00370 134 2S 0.00434 0.00000 -0.00727 0.00313 0.00354 135 19 H 1S -0.00055 0.00000 -0.00009 0.00139 -0.00357 136 2S -0.00188 0.00000 -0.00080 0.00477 -0.00002 137 20 H 1S 0.00239 0.00000 -0.00083 -0.00509 0.00578 138 2S 0.00280 0.00000 -0.00039 -0.00594 0.00530 139 21 H 1S -0.00470 0.00000 0.00848 -0.00650 -0.01452 140 2S -0.00743 0.00000 0.01233 -0.01014 -0.01203 141 22 H 1S -0.00422 0.00000 0.00512 -0.00736 0.00348 142 2S 0.00260 0.00000 0.00586 0.00089 -0.00251 61 62 63 64 65 61 3PX 0.22095 62 3PY 0.00000 0.14615 63 3PZ 0.00000 0.04396 0.08761 64 8 C 1S 0.00000 -0.00416 0.00485 2.05103 65 2S 0.00000 0.00350 -0.00668 -0.01562 0.23831 66 2PX 0.02506 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00968 -0.00665 -0.00012 0.00701 68 2PZ 0.00000 0.00127 -0.00750 -0.00135 0.00189 69 3S 0.00000 0.00337 0.00048 -0.24820 0.21694 70 3PX 0.02841 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00494 0.00142 -0.01118 -0.03393 72 3PZ 0.00000 -0.00142 -0.00795 0.00868 0.00496 73 9 C 1S 0.00000 0.01405 0.00250 0.00145 -0.00492 74 2S 0.00000 -0.05992 0.00107 -0.00377 0.00755 75 2PX 0.18230 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 -0.09978 0.06275 0.00667 -0.01362 77 2PZ 0.00000 -0.01162 -0.01665 0.00149 -0.00456 78 3S 0.00000 -0.04480 0.02184 -0.00431 0.00616 79 3PX 0.16583 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.02592 0.02882 -0.00494 -0.00174 81 3PZ 0.00000 -0.05286 -0.04543 0.00253 0.00199 82 10 C 1S 0.00000 -0.00685 -0.00967 0.01801 -0.03903 83 2S 0.00000 0.00128 0.01317 -0.04070 0.05379 84 2PX -0.03738 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00658 0.02515 0.06966 -0.12059 86 2PZ 0.00000 -0.00441 0.00524 0.03280 -0.05711 87 3S 0.00000 -0.02189 0.00462 0.03054 0.04870 88 3PX -0.03606 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.02011 0.00951 0.00995 -0.04964 90 3PZ 0.00000 0.00102 0.01825 -0.00461 -0.04678 91 11 C 1S 0.00000 -0.01555 0.00190 -0.00064 0.00084 92 2S 0.00000 0.01581 -0.00326 0.00102 -0.00202 93 2PX 0.00025 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.01487 -0.02267 -0.00243 0.00352 95 2PZ 0.00000 0.01930 -0.01380 0.00070 -0.00110 96 3S 0.00000 0.00476 -0.01557 0.00585 -0.00609 97 3PX 0.00085 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00246 -0.01147 -0.00425 0.00836 99 3PZ 0.00000 0.00201 -0.01181 0.00000 0.00065 100 12 C 1S 0.00000 -0.00075 -0.00104 0.00138 -0.00517 101 2S 0.00000 -0.00128 0.00231 -0.00310 0.00750 102 2PX 0.01667 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00297 0.01827 0.00482 -0.00895 104 2PZ 0.00000 0.00175 -0.00404 -0.00676 0.01457 105 3S 0.00000 -0.00292 0.01039 -0.00588 0.00482 106 3PX 0.02367 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.00243 0.01117 -0.00258 0.00270 108 3PZ 0.00000 0.00110 0.00265 -0.00337 0.00371 109 13 C 1S 0.00000 0.00355 -0.00266 -0.00240 0.00700 110 2S 0.00000 -0.00238 0.00678 0.00542 -0.01230 111 2PX -0.06667 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 -0.00622 -0.00091 -0.00859 0.01796 113 2PZ 0.00000 0.01403 -0.00939 -0.00920 0.01949 114 3S 0.00000 0.00244 0.00743 0.00264 0.00391 115 3PX -0.07099 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00316 0.00919 -0.00810 0.01351 117 3PZ 0.00000 0.00527 0.00070 0.00067 -0.00476 118 14 C 1S 0.00000 0.02060 0.00571 0.00176 -0.00369 119 2S 0.00000 -0.02845 -0.01466 -0.00481 0.00835 120 2PX -0.00960 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.01900 -0.00570 0.00676 -0.01239 122 2PZ 0.00000 0.02761 0.03207 0.00234 -0.00318 123 3S 0.00000 -0.02477 -0.01318 -0.00188 0.00173 124 3PX -0.02369 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 -0.00185 0.00437 0.00186 -0.00535 126 3PZ 0.00000 0.00793 0.01017 -0.00187 0.00438 127 15 H 1S 0.00000 -0.03823 0.01446 -0.00055 0.00063 128 2S 0.00000 -0.01696 0.02035 -0.00070 0.00035 129 16 H 1S 0.00000 -0.00047 -0.00127 0.01171 -0.02212 130 2S 0.00000 -0.00048 -0.00455 0.01355 -0.01555 131 17 H 1S 0.00000 0.15914 0.07458 -0.00151 0.00248 132 2S 0.00000 0.09752 0.04582 -0.00219 0.00434 133 18 H 1S 0.00000 -0.00466 -0.00011 -0.06401 0.10236 134 2S 0.00000 -0.00569 0.00357 -0.00769 0.02391 135 19 H 1S 0.00000 0.00125 -0.00334 -0.00161 0.00239 136 2S 0.00000 -0.00360 -0.00046 -0.00181 0.00280 137 20 H 1S 0.00000 0.00003 -0.00559 0.00011 -0.00055 138 2S 0.00000 0.00028 -0.00532 0.00032 -0.00188 139 21 H 1S 0.00000 0.00792 -0.00345 0.00204 -0.00422 140 2S 0.00000 0.00663 -0.00490 -0.00156 0.00260 141 22 H 1S 0.00000 -0.00202 0.00709 0.00306 -0.00470 142 2S 0.00000 0.00848 0.00892 0.00473 -0.00743 66 67 68 69 70 66 2PX 0.25835 67 2PY 0.00000 0.37588 68 2PZ 0.00000 0.00408 0.36002 69 3S 0.00000 -0.01331 -0.02708 0.26531 70 3PX 0.23719 0.00000 0.00000 0.00000 0.22095 71 3PY 0.00000 0.20401 -0.04766 -0.01257 0.00000 72 3PZ 0.00000 -0.03259 0.16641 -0.01553 0.00000 73 9 C 1S 0.00000 -0.00686 -0.00312 0.01321 0.00000 74 2S 0.00000 0.01246 0.00721 -0.00790 0.00000 75 2PX -0.03249 0.00000 0.00000 0.00000 -0.03738 76 2PY 0.00000 -0.02429 -0.01244 0.00586 0.00000 77 2PZ 0.00000 -0.00806 -0.00266 0.01283 0.00000 78 3S 0.00000 0.04082 0.00059 0.00109 0.00000 79 3PX -0.03378 0.00000 0.00000 0.00000 -0.03606 80 3PY 0.00000 -0.02114 0.00143 -0.00164 0.00000 81 3PZ 0.00000 -0.00618 0.01151 0.00233 0.00000 82 10 C 1S 0.00000 -0.06878 -0.04336 -0.00467 0.00000 83 2S 0.00000 0.11708 0.07126 0.06895 0.00000 84 2PX 0.20167 0.00000 0.00000 0.00000 0.18230 85 2PY 0.00000 -0.21629 -0.14274 -0.10620 0.00000 86 2PZ 0.00000 -0.10825 -0.04303 0.01879 0.00000 87 3S 0.00000 0.11320 0.10491 0.03821 0.00000 88 3PX 0.17976 0.00000 0.00000 0.00000 0.16583 89 3PY 0.00000 -0.09119 -0.06861 -0.01996 0.00000 90 3PZ 0.00000 -0.02046 -0.07500 0.02397 0.00000 91 11 C 1S 0.00000 0.00080 -0.00191 0.00323 0.00000 92 2S 0.00000 -0.00117 0.00282 0.00265 0.00000 93 2PX 0.01264 0.00000 0.00000 0.00000 0.01667 94 2PY 0.00000 0.00074 -0.00944 0.00710 0.00000 95 2PZ 0.00000 -0.00098 -0.00042 0.00088 0.00000 96 3S 0.00000 -0.00263 0.01568 -0.00374 0.00000 97 3PX 0.01966 0.00000 0.00000 0.00000 0.02367 98 3PY 0.00000 0.00486 -0.01410 0.00452 0.00000 99 3PZ 0.00000 -0.00302 0.00293 -0.00255 0.00000 100 12 C 1S 0.00000 -0.00133 0.00837 0.01510 0.00000 101 2S 0.00000 0.00149 -0.01332 -0.01371 0.00000 102 2PX 0.00234 0.00000 0.00000 0.00000 0.00025 103 2PY 0.00000 -0.00161 0.01901 0.00020 0.00000 104 2PZ 0.00000 0.00438 -0.02992 -0.00537 0.00000 105 3S 0.00000 0.01212 -0.03114 -0.00951 0.00000 106 3PX 0.00113 0.00000 0.00000 0.00000 0.00085 107 3PY 0.00000 -0.00317 0.00442 0.00293 0.00000 108 3PZ 0.00000 0.00635 -0.02108 0.00241 0.00000 109 13 C 1S 0.00000 0.00553 0.00899 -0.02722 0.00000 110 2S 0.00000 -0.01088 -0.01677 0.03560 0.00000 111 2PX 0.00078 0.00000 0.00000 0.00000 -0.00960 112 2PY 0.00000 0.01888 0.02497 -0.01142 0.00000 113 2PZ 0.00000 0.02590 0.02731 -0.02994 0.00000 114 3S 0.00000 -0.01162 -0.01933 0.04712 0.00000 115 3PX -0.01657 0.00000 0.00000 0.00000 -0.02369 116 3PY 0.00000 0.01890 0.00776 0.00168 0.00000 117 3PZ 0.00000 0.00967 0.00500 -0.01858 0.00000 118 14 C 1S 0.00000 -0.00588 -0.00452 -0.00775 0.00000 119 2S 0.00000 0.01253 0.00900 0.00407 0.00000 120 2PX -0.05891 0.00000 0.00000 0.00000 -0.06667 121 2PY 0.00000 -0.01933 -0.01715 -0.01585 0.00000 122 2PZ 0.00000 -0.00717 -0.00147 -0.01937 0.00000 123 3S 0.00000 0.01123 0.01375 -0.00413 0.00000 124 3PX -0.06482 0.00000 0.00000 0.00000 -0.07099 125 3PY 0.00000 -0.00940 -0.01950 0.00178 0.00000 126 3PZ 0.00000 0.00046 0.00714 -0.00757 0.00000 127 15 H 1S 0.00000 0.00029 -0.00154 0.00322 0.00000 128 2S 0.00000 -0.00004 -0.00302 0.00607 0.00000 129 16 H 1S 0.00000 0.01477 0.03728 -0.02435 0.00000 130 2S 0.00000 0.01274 0.04910 -0.02552 0.00000 131 17 H 1S 0.00000 0.00427 0.00226 0.00370 0.00000 132 2S 0.00000 0.00727 0.00313 0.00354 0.00000 133 18 H 1S 0.00000 -0.22525 0.11201 0.09965 0.00000 134 2S 0.00000 -0.15133 0.06998 0.02583 0.00000 135 19 H 1S 0.00000 0.00083 -0.00509 0.00578 0.00000 136 2S 0.00000 0.00039 -0.00594 0.00530 0.00000 137 20 H 1S 0.00000 0.00009 0.00139 -0.00357 0.00000 138 2S 0.00000 0.00080 0.00477 -0.00002 0.00000 139 21 H 1S 0.00000 -0.00512 -0.00736 0.00348 0.00000 140 2S 0.00000 -0.00586 0.00089 -0.00251 0.00000 141 22 H 1S 0.00000 -0.00848 -0.00650 -0.01452 0.00000 142 2S 0.00000 -0.01233 -0.01014 -0.01203 0.00000 71 72 73 74 75 71 3PY 0.14615 72 3PZ -0.04396 0.08761 73 9 C 1S 0.00685 -0.00967 2.05153 74 2S -0.00128 0.01317 -0.01678 0.24398 75 2PX 0.00000 0.00000 0.00000 0.00000 0.26248 76 2PY -0.00658 -0.02515 0.00004 -0.00513 0.00000 77 2PZ 0.00441 0.00524 0.00458 -0.01396 0.00000 78 3S 0.02189 0.00462 -0.24369 0.20971 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.23046 80 3PY -0.02011 -0.00951 0.01377 -0.00705 0.00000 81 3PZ -0.00102 0.01825 -0.01082 0.04029 0.00000 82 10 C 1S -0.01405 0.00250 -0.00448 0.00931 0.00000 83 2S 0.05992 0.00107 0.00931 -0.01868 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00734 85 2PY -0.09978 -0.06275 0.01411 -0.02889 0.00000 86 2PZ 0.01162 -0.01665 0.00358 -0.00647 0.00000 87 3S 0.04480 0.02184 -0.00620 0.00064 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.02156 89 3PY -0.02592 -0.02882 0.00775 -0.01199 0.00000 90 3PZ 0.05286 -0.04543 0.02162 -0.02676 0.00000 91 11 C 1S 0.00075 -0.00104 0.00013 0.00096 0.00000 92 2S 0.00128 0.00231 0.00031 -0.00187 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 94 2PY -0.00297 -0.01827 -0.00056 0.00087 0.00000 95 2PZ -0.00175 -0.00404 -0.00100 -0.00030 0.00000 96 3S 0.00292 0.01039 -0.00110 0.00704 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00479 98 3PY -0.00243 -0.01117 -0.00254 0.00404 0.00000 99 3PZ -0.00110 0.00265 -0.00395 0.00837 0.00000 100 12 C 1S 0.01555 0.00190 -0.00075 0.00106 0.00000 101 2S -0.01581 -0.00326 0.00093 -0.00158 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.03767 103 2PY 0.01487 0.02267 -0.00065 0.00097 0.00000 104 2PZ -0.01930 -0.01380 0.00313 -0.00421 0.00000 105 3S -0.00476 -0.01557 0.01026 -0.01459 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.04692 107 3PY 0.00246 0.01147 -0.00357 0.00468 0.00000 108 3PZ -0.00201 -0.01181 0.00776 -0.01172 0.00000 109 13 C 1S -0.02060 0.00571 -0.00496 0.00913 0.00000 110 2S 0.02845 -0.01466 0.00925 -0.01613 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.02019 112 2PY -0.01900 0.00570 0.01209 -0.01908 0.00000 113 2PZ -0.02761 0.03207 -0.01000 0.01886 0.00000 114 3S 0.02477 -0.01318 0.01035 -0.03146 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 -0.03761 116 3PY -0.00185 -0.00437 0.01466 -0.02643 0.00000 117 3PZ -0.00793 0.01017 -0.00557 0.01698 0.00000 118 14 C 1S -0.00355 -0.00266 0.01326 -0.02924 0.00000 119 2S 0.00238 0.00678 -0.02795 0.04048 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.05271 121 2PY -0.00622 0.00091 -0.02864 0.04558 0.00000 122 2PZ -0.01403 -0.00939 0.06094 -0.10266 0.00000 123 3S -0.00244 0.00743 0.00953 0.02516 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.02574 125 3PY 0.00316 -0.00919 0.00245 -0.00509 0.00000 126 3PZ -0.00527 0.00070 0.00812 -0.03676 0.00000 127 15 H 1S 0.00047 -0.00127 -0.00657 0.01316 0.00000 128 2S 0.00048 -0.00455 -0.00387 0.00640 0.00000 129 16 H 1S 0.03823 0.01446 -0.00095 0.00227 0.00000 130 2S 0.01696 0.02035 -0.00272 0.00486 0.00000 131 17 H 1S 0.00466 -0.00011 0.01030 -0.02105 0.00000 132 2S 0.00569 0.00357 0.01037 -0.01452 0.00000 133 18 H 1S -0.15914 0.07458 0.00297 -0.00416 0.00000 134 2S -0.09752 0.04582 0.00640 -0.00823 0.00000 135 19 H 1S -0.00003 -0.00559 0.00057 -0.00038 0.00000 136 2S -0.00028 -0.00532 -0.00025 0.00157 0.00000 137 20 H 1S -0.00125 -0.00334 -0.00157 0.00209 0.00000 138 2S 0.00360 -0.00046 -0.00164 0.00245 0.00000 139 21 H 1S 0.00202 0.00709 -0.00848 0.01446 0.00000 140 2S -0.00848 0.00892 -0.00727 0.01182 0.00000 141 22 H 1S -0.00792 -0.00345 0.00936 -0.01842 0.00000 142 2S -0.00663 -0.00490 0.00948 -0.01432 0.00000 76 77 78 79 80 76 2PY 0.39634 77 2PZ -0.00036 0.35753 78 3S 0.03046 0.00361 0.24730 79 3PX 0.00000 0.00000 0.00000 0.20739 80 3PY 0.14778 -0.04977 -0.00203 0.00000 0.08336 81 3PZ -0.02719 0.22088 0.03170 0.00000 -0.05284 82 10 C 1S -0.01411 0.00358 -0.00620 0.00000 -0.00775 83 2S 0.02889 -0.00647 0.00064 0.00000 0.01199 84 2PX 0.00000 0.00000 0.00000 -0.02156 0.00000 85 2PY 0.05282 0.00732 -0.04127 0.00000 0.04588 86 2PZ -0.00732 -0.02875 -0.00336 0.00000 -0.04001 87 3S 0.04127 -0.00336 0.01895 0.00000 0.00574 88 3PX 0.00000 0.00000 0.00000 -0.02879 0.00000 89 3PY 0.04588 0.04001 -0.00574 0.00000 0.01152 90 3PZ 0.03462 0.00052 -0.00180 0.00000 -0.01518 91 11 C 1S 0.00029 0.00020 -0.02087 0.00000 -0.00507 92 2S 0.00108 0.00093 0.01951 0.00000 0.00416 93 2PX 0.00000 0.00000 0.00000 0.00969 0.00000 94 2PY -0.00286 -0.00242 0.00881 0.00000 0.01952 95 2PZ -0.00136 -0.00364 0.04282 0.00000 -0.00336 96 3S -0.00581 0.00153 0.02545 0.00000 -0.00305 97 3PX 0.00000 0.00000 0.00000 0.01506 0.00000 98 3PY -0.00274 -0.00034 0.00154 0.00000 0.00962 99 3PZ -0.01126 -0.00654 0.02556 0.00000 -0.01176 100 12 C 1S -0.00175 -0.00199 0.01154 0.00000 -0.00568 101 2S 0.00180 0.00204 -0.00933 0.00000 -0.00164 102 2PX 0.00000 0.00000 0.00000 0.04828 0.00000 103 2PY -0.00309 -0.00251 0.00618 0.00000 -0.01829 104 2PZ 0.00762 0.00686 -0.02685 0.00000 0.01324 105 3S 0.02505 0.01939 -0.02039 0.00000 0.00871 106 3PX 0.00000 0.00000 0.00000 0.05717 0.00000 107 3PY -0.00870 -0.00080 -0.00138 0.00000 -0.01012 108 3PZ 0.01847 0.01669 -0.02123 0.00000 0.01375 109 13 C 1S -0.01184 0.00815 -0.00233 0.00000 0.00521 110 2S 0.02646 -0.01469 -0.03170 0.00000 0.01812 111 2PX 0.00000 0.00000 0.00000 -0.04193 0.00000 112 2PY 0.01707 -0.04002 -0.08150 0.00000 0.04353 113 2PZ -0.02729 -0.00015 0.02112 0.00000 0.01506 114 3S 0.02485 -0.04631 -0.04207 0.00000 0.01605 115 3PX 0.00000 0.00000 0.00000 -0.05484 0.00000 116 3PY 0.01855 -0.04453 -0.04557 0.00000 0.02436 117 3PZ 0.00432 0.02859 0.02518 0.00000 0.01725 118 14 C 1S 0.00946 -0.06229 0.03345 0.00000 0.01627 119 2S -0.01704 0.10492 0.00978 0.00000 -0.03788 120 2PX 0.00000 0.00000 0.00000 0.02670 0.00000 121 2PY -0.01127 0.11505 0.09631 0.00000 -0.06803 122 2PZ 0.04159 -0.23972 -0.09713 0.00000 0.02637 123 3S 0.01572 0.12089 -0.00768 0.00000 -0.02161 124 3PX 0.00000 0.00000 0.00000 0.00535 0.00000 125 3PY 0.00088 0.04358 0.01959 0.00000 -0.03222 126 3PZ -0.01089 -0.12427 -0.03626 0.00000 -0.01148 127 15 H 1S 0.02441 -0.01320 0.00675 0.00000 0.01548 128 2S 0.02715 -0.02365 0.01015 0.00000 0.01911 129 16 H 1S -0.00267 -0.00033 0.00412 0.00000 -0.00368 130 2S -0.00725 -0.00149 0.00151 0.00000 -0.00299 131 17 H 1S -0.04538 0.00531 -0.01607 0.00000 -0.01535 132 2S -0.06604 0.01002 -0.01461 0.00000 -0.02684 133 18 H 1S 0.01131 0.00642 -0.02347 0.00000 0.01813 134 2S 0.02138 0.01083 -0.01748 0.00000 0.01662 135 19 H 1S 0.00145 0.00206 -0.01149 0.00000 0.01226 136 2S 0.00058 -0.00034 -0.01016 0.00000 0.00677 137 20 H 1S -0.00404 -0.00375 0.01102 0.00000 -0.00306 138 2S -0.00532 -0.00380 0.01043 0.00000 -0.00335 139 21 H 1S -0.01356 0.02504 0.03154 0.00000 -0.00092 140 2S -0.02141 0.02367 0.02392 0.00000 -0.00635 141 22 H 1S -0.00500 -0.04385 -0.01452 0.00000 -0.03617 142 2S -0.00851 -0.05430 -0.00761 0.00000 -0.01846 81 82 83 84 85 81 3PZ 0.17767 82 10 C 1S 0.02162 2.05153 83 2S -0.02676 -0.01678 0.24398 84 2PX 0.00000 0.00000 0.00000 0.26248 85 2PY -0.03462 -0.00004 0.00513 0.00000 0.39634 86 2PZ 0.00052 0.00458 -0.01396 0.00000 0.00036 87 3S -0.00180 -0.24369 0.20971 0.00000 -0.03046 88 3PX 0.00000 0.00000 0.00000 0.23046 0.00000 89 3PY 0.01518 -0.01377 0.00705 0.00000 0.14778 90 3PZ -0.00697 -0.01082 0.04029 0.00000 0.02719 91 11 C 1S 0.01334 -0.00075 0.00106 0.00000 0.00175 92 2S -0.01131 0.00093 -0.00158 0.00000 -0.00180 93 2PX 0.00000 0.00000 0.00000 0.03767 0.00000 94 2PY -0.01416 0.00065 -0.00097 0.00000 -0.00309 95 2PZ -0.01893 0.00313 -0.00421 0.00000 -0.00762 96 3S 0.00001 0.01026 -0.01459 0.00000 -0.02505 97 3PX 0.00000 0.00000 0.00000 0.04692 0.00000 98 3PY 0.00023 0.00357 -0.00468 0.00000 -0.00870 99 3PZ -0.00203 0.00776 -0.01172 0.00000 -0.01847 100 12 C 1S -0.00363 0.00013 0.00096 0.00000 -0.00029 101 2S 0.00903 0.00031 -0.00187 0.00000 -0.00108 102 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 103 2PY 0.00372 0.00056 -0.00087 0.00000 -0.00286 104 2PZ 0.01611 -0.00100 -0.00030 0.00000 0.00136 105 3S 0.01253 -0.00110 0.00704 0.00000 0.00581 106 3PX 0.00000 0.00000 0.00000 0.00479 0.00000 107 3PY 0.00674 0.00254 -0.00404 0.00000 -0.00274 108 3PZ 0.00943 -0.00395 0.00837 0.00000 0.01126 109 13 C 1S 0.00680 0.01326 -0.02924 0.00000 -0.00946 110 2S -0.02772 -0.02795 0.04048 0.00000 0.01704 111 2PX 0.00000 0.00000 0.00000 0.05271 0.00000 112 2PY -0.04896 0.02864 -0.04558 0.00000 -0.01127 113 2PZ 0.00166 0.06094 -0.10266 0.00000 -0.04159 114 3S -0.04214 0.00953 0.02516 0.00000 -0.01572 115 3PX 0.00000 0.00000 0.00000 0.02574 0.00000 116 3PY -0.04519 -0.00245 0.00509 0.00000 0.00088 117 3PZ 0.01199 0.00812 -0.03676 0.00000 0.01089 118 14 C 1S -0.03091 -0.00496 0.00913 0.00000 0.01184 119 2S 0.07293 0.00925 -0.01613 0.00000 -0.02646 120 2PX 0.00000 0.00000 0.00000 -0.02019 0.00000 121 2PY 0.10580 -0.01209 0.01908 0.00000 0.01707 122 2PZ -0.17390 -0.01000 0.01886 0.00000 0.02729 123 3S 0.07263 0.01035 -0.03146 0.00000 -0.02485 124 3PX 0.00000 0.00000 0.00000 -0.03761 0.00000 125 3PY 0.03307 -0.01466 0.02643 0.00000 0.01855 126 3PZ -0.07682 -0.00557 0.01698 0.00000 -0.00432 127 15 H 1S 0.00745 -0.00095 0.00227 0.00000 0.00267 128 2S -0.01454 -0.00272 0.00486 0.00000 0.00725 129 16 H 1S 0.00253 -0.00657 0.01316 0.00000 -0.02441 130 2S 0.00582 -0.00387 0.00640 0.00000 -0.02715 131 17 H 1S -0.04328 0.00297 -0.00416 0.00000 -0.01131 132 2S -0.01671 0.00640 -0.00823 0.00000 -0.02138 133 18 H 1S 0.00706 0.01030 -0.02105 0.00000 0.04538 134 2S 0.00368 0.01037 -0.01452 0.00000 0.06604 135 19 H 1S 0.00017 -0.00157 0.00209 0.00000 0.00404 136 2S 0.00164 -0.00164 0.00245 0.00000 0.00532 137 20 H 1S -0.00665 0.00057 -0.00038 0.00000 -0.00145 138 2S -0.00612 -0.00025 0.00157 0.00000 -0.00058 139 21 H 1S 0.01653 0.00936 -0.01842 0.00000 0.00500 140 2S 0.01773 0.00948 -0.01432 0.00000 0.00851 141 22 H 1S -0.02370 -0.00848 0.01446 0.00000 0.01356 142 2S -0.03341 -0.00727 0.01182 0.00000 0.02141 86 87 88 89 90 86 2PZ 0.35753 87 3S 0.00361 0.24730 88 3PX 0.00000 0.00000 0.20739 89 3PY 0.04977 0.00203 0.00000 0.08336 90 3PZ 0.22088 0.03170 0.00000 0.05284 0.17767 91 11 C 1S -0.00199 0.01154 0.00000 0.00568 -0.00363 92 2S 0.00204 -0.00933 0.00000 0.00164 0.00903 93 2PX 0.00000 0.00000 0.04828 0.00000 0.00000 94 2PY 0.00251 -0.00618 0.00000 -0.01829 -0.00372 95 2PZ 0.00686 -0.02685 0.00000 -0.01324 0.01611 96 3S 0.01939 -0.02039 0.00000 -0.00871 0.01253 97 3PX 0.00000 0.00000 0.05717 0.00000 0.00000 98 3PY 0.00080 0.00138 0.00000 -0.01012 -0.00674 99 3PZ 0.01669 -0.02123 0.00000 -0.01375 0.00943 100 12 C 1S 0.00020 -0.02087 0.00000 0.00507 0.01334 101 2S 0.00093 0.01951 0.00000 -0.00416 -0.01131 102 2PX 0.00000 0.00000 0.00969 0.00000 0.00000 103 2PY 0.00242 -0.00881 0.00000 0.01952 0.01416 104 2PZ -0.00364 0.04282 0.00000 0.00336 -0.01893 105 3S 0.00153 0.02545 0.00000 0.00305 0.00001 106 3PX 0.00000 0.00000 0.01506 0.00000 0.00000 107 3PY 0.00034 -0.00154 0.00000 0.00962 -0.00023 108 3PZ -0.00654 0.02556 0.00000 0.01176 -0.00203 109 13 C 1S -0.06229 0.03345 0.00000 -0.01627 -0.03091 110 2S 0.10492 0.00978 0.00000 0.03788 0.07293 111 2PX 0.00000 0.00000 0.02670 0.00000 0.00000 112 2PY -0.11505 -0.09631 0.00000 -0.06803 -0.10580 113 2PZ -0.23972 -0.09713 0.00000 -0.02637 -0.17390 114 3S 0.12089 -0.00768 0.00000 0.02161 0.07263 115 3PX 0.00000 0.00000 0.00535 0.00000 0.00000 116 3PY -0.04358 -0.01959 0.00000 -0.03222 -0.03307 117 3PZ -0.12427 -0.03626 0.00000 0.01148 -0.07682 118 14 C 1S 0.00815 -0.00233 0.00000 -0.00521 0.00680 119 2S -0.01469 -0.03170 0.00000 -0.01812 -0.02772 120 2PX 0.00000 0.00000 -0.04193 0.00000 0.00000 121 2PY 0.04002 0.08150 0.00000 0.04353 0.04896 122 2PZ -0.00015 0.02112 0.00000 -0.01506 0.00166 123 3S -0.04631 -0.04207 0.00000 -0.01605 -0.04214 124 3PX 0.00000 0.00000 -0.05484 0.00000 0.00000 125 3PY 0.04453 0.04557 0.00000 0.02436 0.04519 126 3PZ 0.02859 0.02518 0.00000 -0.01725 0.01199 127 15 H 1S -0.00033 0.00412 0.00000 0.00368 0.00253 128 2S -0.00149 0.00151 0.00000 0.00299 0.00582 129 16 H 1S -0.01320 0.00675 0.00000 -0.01548 0.00745 130 2S -0.02365 0.01015 0.00000 -0.01911 -0.01454 131 17 H 1S 0.00642 -0.02347 0.00000 -0.01813 0.00706 132 2S 0.01083 -0.01748 0.00000 -0.01662 0.00368 133 18 H 1S 0.00531 -0.01607 0.00000 0.01535 -0.04328 134 2S 0.01002 -0.01461 0.00000 0.02684 -0.01671 135 19 H 1S -0.00375 0.01102 0.00000 0.00306 -0.00665 136 2S -0.00380 0.01043 0.00000 0.00335 -0.00612 137 20 H 1S 0.00206 -0.01149 0.00000 -0.01226 0.00017 138 2S -0.00034 -0.01016 0.00000 -0.00677 0.00164 139 21 H 1S -0.04385 -0.01452 0.00000 0.03617 -0.02370 140 2S -0.05430 -0.00761 0.00000 0.01846 -0.03341 141 22 H 1S 0.02504 0.03154 0.00000 0.00092 0.01653 142 2S 0.02367 0.02392 0.00000 0.00635 0.01773 91 92 93 94 95 91 11 C 1S 2.05160 92 2S -0.01676 0.23891 93 2PX 0.00000 0.00000 0.26546 94 2PY 0.00606 -0.01569 0.00000 0.37711 95 2PZ 0.00354 -0.00209 0.00000 -0.01613 0.34980 96 3S -0.24184 0.22519 0.00000 -0.01070 -0.00836 97 3PX 0.00000 0.00000 0.24692 0.00000 0.00000 98 3PY 0.00943 0.01590 0.00000 0.16429 -0.04347 99 3PZ -0.00758 -0.02666 0.00000 -0.04480 0.19167 100 12 C 1S 0.01863 -0.04176 0.00000 0.08066 0.00034 101 2S -0.04176 0.05648 0.00000 -0.13870 0.00037 102 2PX 0.00000 0.00000 0.24539 0.00000 0.00000 103 2PY -0.08066 0.13870 0.00000 -0.28561 -0.01150 104 2PZ 0.00034 0.00037 0.00000 0.01150 0.02642 105 3S 0.02374 0.05381 0.00000 -0.14063 -0.03506 106 3PX 0.00000 0.00000 0.22909 0.00000 0.00000 107 3PY 0.00027 0.04210 0.00000 -0.11731 -0.03575 108 3PZ 0.00366 0.02237 0.00000 0.00124 -0.02660 109 13 C 1S 0.00025 -0.00036 0.00000 -0.00042 -0.00119 110 2S -0.00036 0.00070 0.00000 0.00105 0.00116 111 2PX 0.00000 0.00000 -0.00114 0.00000 0.00000 112 2PY 0.00042 -0.00105 0.00000 -0.00176 -0.00250 113 2PZ 0.00119 -0.00116 0.00000 -0.00250 -0.00394 114 3S -0.00230 -0.00225 0.00000 0.00433 0.00700 115 3PX 0.00000 0.00000 -0.00464 0.00000 0.00000 116 3PY -0.00054 -0.00089 0.00000 -0.00234 0.00194 117 3PZ 0.00122 0.00057 0.00000 -0.00251 -0.00630 118 14 C 1S 0.00036 -0.00102 0.00000 -0.00043 -0.00143 119 2S -0.00102 0.00075 0.00000 0.00110 0.00218 120 2PX 0.00000 0.00000 -0.01369 0.00000 0.00000 121 2PY -0.00043 0.00110 0.00000 0.00131 0.00147 122 2PZ 0.00143 -0.00218 0.00000 -0.00147 -0.00299 123 3S -0.00477 0.00851 0.00000 0.00898 0.00684 124 3PX 0.00000 0.00000 -0.01793 0.00000 0.00000 125 3PY -0.00189 0.00039 0.00000 0.00077 0.00437 126 3PZ 0.00213 -0.00501 0.00000 -0.00297 -0.00301 127 15 H 1S 0.00417 -0.00691 0.00000 -0.01129 -0.01429 128 2S -0.00250 0.00383 0.00000 -0.00042 -0.00646 129 16 H 1S 0.00004 -0.00076 0.00000 -0.00300 -0.00186 130 2S 0.00133 -0.00393 0.00000 0.00020 -0.00020 131 17 H 1S 0.00320 -0.00429 0.00000 -0.00523 -0.00989 132 2S 0.00726 -0.00949 0.00000 -0.01028 -0.01936 133 18 H 1S -0.00098 0.00151 0.00000 -0.00353 -0.00002 134 2S -0.00120 0.00249 0.00000 -0.00545 0.00073 135 19 H 1S -0.06656 0.10667 0.00000 0.14551 -0.20097 136 2S -0.00885 0.02670 0.00000 0.09320 -0.13086 137 20 H 1S 0.01276 -0.02580 0.00000 0.03537 0.01099 138 2S 0.01633 -0.02164 0.00000 0.04875 0.00778 139 21 H 1S 0.00041 -0.00014 0.00000 -0.00047 -0.00118 140 2S 0.00045 -0.00067 0.00000 -0.00140 -0.00095 141 22 H 1S 0.00034 -0.00039 0.00000 0.00054 -0.00003 142 2S 0.00067 -0.00026 0.00000 -0.00005 -0.00175 96 97 98 99 100 96 3S 0.25375 97 3PX 0.00000 0.23341 98 3PY 0.01368 0.00000 0.08434 99 3PZ -0.01655 0.00000 -0.04313 0.12361 100 12 C 1S 0.02374 0.00000 -0.00027 0.00366 2.05160 101 2S 0.05381 0.00000 -0.04210 0.02237 -0.01676 102 2PX 0.00000 0.22909 0.00000 0.00000 0.00000 103 2PY 0.14063 0.00000 -0.11731 -0.00124 -0.00606 104 2PZ -0.03506 0.00000 0.03575 -0.02660 0.00354 105 3S 0.03684 0.00000 -0.03687 -0.00118 -0.24184 106 3PX 0.00000 0.21720 0.00000 0.00000 0.00000 107 3PY 0.03687 0.00000 -0.04267 -0.02092 -0.00943 108 3PZ -0.00118 0.00000 0.02092 -0.04608 -0.00758 109 13 C 1S -0.00230 0.00000 0.00054 -0.00122 0.00036 110 2S -0.00225 0.00000 0.00089 -0.00057 -0.00102 111 2PX 0.00000 -0.00464 0.00000 0.00000 0.00000 112 2PY -0.00433 0.00000 -0.00234 -0.00251 0.00043 113 2PZ -0.00700 0.00000 0.00194 -0.00630 0.00143 114 3S 0.00059 0.00000 0.00491 0.00783 -0.00477 115 3PX 0.00000 -0.00946 0.00000 0.00000 0.00000 116 3PY -0.00491 0.00000 -0.00338 -0.00071 0.00189 117 3PZ -0.00783 0.00000 -0.00071 -0.01049 0.00213 118 14 C 1S -0.00477 0.00000 -0.00189 -0.00213 0.00025 119 2S 0.00851 0.00000 0.00039 0.00501 -0.00036 120 2PX 0.00000 -0.01793 0.00000 0.00000 0.00000 121 2PY 0.00898 0.00000 0.00077 0.00297 -0.00042 122 2PZ -0.00684 0.00000 -0.00437 -0.00301 0.00119 123 3S 0.01432 0.00000 0.00320 0.00159 -0.00230 124 3PX 0.00000 -0.02294 0.00000 0.00000 0.00000 125 3PY 0.00320 0.00000 -0.00111 0.00275 0.00054 126 3PZ -0.00159 0.00000 -0.00275 0.00366 0.00122 127 15 H 1S -0.00202 0.00000 0.00040 -0.00188 0.00004 128 2S 0.00149 0.00000 0.00398 -0.00627 0.00133 129 16 H 1S 0.00096 0.00000 -0.00523 -0.00058 0.00417 130 2S -0.00046 0.00000 -0.00157 0.00395 -0.00250 131 17 H 1S -0.01690 0.00000 -0.00569 -0.00957 -0.00098 132 2S -0.01552 0.00000 -0.00454 -0.00980 -0.00120 133 18 H 1S 0.00282 0.00000 -0.00527 0.00149 0.00320 134 2S 0.00329 0.00000 -0.00797 0.00022 0.00726 135 19 H 1S 0.10806 0.00000 0.09570 -0.13939 0.01276 136 2S 0.02486 0.00000 0.05770 -0.08643 0.01633 137 20 H 1S -0.01074 0.00000 0.00322 0.03785 -0.06656 138 2S -0.01179 0.00000 0.01005 0.02015 -0.00885 139 21 H 1S -0.00467 0.00000 0.00209 -0.00378 0.00034 140 2S -0.00418 0.00000 0.00030 -0.00265 0.00067 141 22 H 1S 0.00406 0.00000 -0.00204 0.00254 0.00041 142 2S 0.00018 0.00000 -0.00167 -0.00018 0.00045 101 102 103 104 105 101 2S 0.23891 102 2PX 0.00000 0.26546 103 2PY 0.01569 0.00000 0.37711 104 2PZ -0.00209 0.00000 0.01613 0.34980 105 3S 0.22519 0.00000 0.01070 -0.00836 0.25375 106 3PX 0.00000 0.24692 0.00000 0.00000 0.00000 107 3PY -0.01590 0.00000 0.16429 0.04347 -0.01368 108 3PZ -0.02666 0.00000 0.04480 0.19167 -0.01655 109 13 C 1S -0.00102 0.00000 0.00043 -0.00143 -0.00477 110 2S 0.00075 0.00000 -0.00110 0.00218 0.00851 111 2PX 0.00000 -0.01369 0.00000 0.00000 0.00000 112 2PY -0.00110 0.00000 0.00131 -0.00147 -0.00898 113 2PZ -0.00218 0.00000 0.00147 -0.00299 -0.00684 114 3S 0.00851 0.00000 -0.00898 0.00684 0.01432 115 3PX 0.00000 -0.01793 0.00000 0.00000 0.00000 116 3PY -0.00039 0.00000 0.00077 -0.00437 -0.00320 117 3PZ -0.00501 0.00000 0.00297 -0.00301 -0.00159 118 14 C 1S -0.00036 0.00000 0.00042 -0.00119 -0.00230 119 2S 0.00070 0.00000 -0.00105 0.00116 -0.00225 120 2PX 0.00000 -0.00114 0.00000 0.00000 0.00000 121 2PY 0.00105 0.00000 -0.00176 0.00250 0.00433 122 2PZ -0.00116 0.00000 0.00250 -0.00394 -0.00700 123 3S -0.00225 0.00000 -0.00433 0.00700 0.00059 124 3PX 0.00000 -0.00464 0.00000 0.00000 0.00000 125 3PY 0.00089 0.00000 -0.00234 -0.00194 0.00491 126 3PZ 0.00057 0.00000 0.00251 -0.00630 -0.00783 127 15 H 1S -0.00076 0.00000 0.00300 -0.00186 0.00096 128 2S -0.00393 0.00000 -0.00020 -0.00020 -0.00046 129 16 H 1S -0.00691 0.00000 0.01129 -0.01429 -0.00202 130 2S 0.00383 0.00000 0.00042 -0.00646 0.00149 131 17 H 1S 0.00151 0.00000 0.00353 -0.00002 0.00282 132 2S 0.00249 0.00000 0.00545 0.00073 0.00329 133 18 H 1S -0.00429 0.00000 0.00523 -0.00989 -0.01690 134 2S -0.00949 0.00000 0.01028 -0.01936 -0.01552 135 19 H 1S -0.02580 0.00000 -0.03537 0.01099 -0.01074 136 2S -0.02164 0.00000 -0.04875 0.00778 -0.01179 137 20 H 1S 0.10667 0.00000 -0.14551 -0.20097 0.10806 138 2S 0.02670 0.00000 -0.09320 -0.13086 0.02486 139 21 H 1S -0.00039 0.00000 -0.00054 -0.00003 0.00406 140 2S -0.00026 0.00000 0.00005 -0.00175 0.00018 141 22 H 1S -0.00014 0.00000 0.00047 -0.00118 -0.00467 142 2S -0.00067 0.00000 0.00140 -0.00095 -0.00418 106 107 108 109 110 106 3PX 0.23341 107 3PY 0.00000 0.08434 108 3PZ 0.00000 0.04313 0.12361 109 13 C 1S 0.00000 0.00189 -0.00213 2.05160 110 2S 0.00000 -0.00039 0.00501 -0.01676 0.23891 111 2PX -0.01793 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00077 -0.00297 -0.00606 0.01569 113 2PZ 0.00000 0.00437 -0.00301 -0.00354 0.00209 114 3S 0.00000 -0.00320 0.00159 -0.24184 0.22519 115 3PX -0.02294 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 -0.00111 -0.00275 -0.00943 -0.01590 117 3PZ 0.00000 0.00275 0.00366 0.00758 0.02666 118 14 C 1S 0.00000 -0.00054 -0.00122 0.01863 -0.04176 119 2S 0.00000 -0.00089 -0.00057 -0.04176 0.05648 120 2PX -0.00464 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 -0.00234 0.00251 0.08066 -0.13870 122 2PZ 0.00000 -0.00194 -0.00630 -0.00034 -0.00037 123 3S 0.00000 -0.00491 0.00783 0.02374 0.05381 124 3PX -0.00946 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 -0.00338 0.00071 -0.00027 -0.04210 126 3PZ 0.00000 0.00071 -0.01049 -0.00366 -0.02237 127 15 H 1S 0.00000 0.00523 -0.00058 -0.00098 0.00151 128 2S 0.00000 0.00157 0.00395 -0.00120 0.00249 129 16 H 1S 0.00000 -0.00040 -0.00188 0.00320 -0.00429 130 2S 0.00000 -0.00398 -0.00627 0.00726 -0.00949 131 17 H 1S 0.00000 0.00527 0.00149 0.00004 -0.00076 132 2S 0.00000 0.00797 0.00022 0.00133 -0.00393 133 18 H 1S 0.00000 0.00569 -0.00957 0.00417 -0.00691 134 2S 0.00000 0.00454 -0.00980 -0.00250 0.00383 135 19 H 1S 0.00000 -0.00322 0.03785 0.00041 -0.00014 136 2S 0.00000 -0.01005 0.02015 0.00045 -0.00067 137 20 H 1S 0.00000 -0.09570 -0.13939 0.00034 -0.00039 138 2S 0.00000 -0.05770 -0.08643 0.00067 -0.00026 139 21 H 1S 0.00000 0.00204 0.00254 -0.06656 0.10667 140 2S 0.00000 0.00167 -0.00018 -0.00885 0.02670 141 22 H 1S 0.00000 -0.00209 -0.00378 0.01276 -0.02580 142 2S 0.00000 -0.00030 -0.00265 0.01633 -0.02164 111 112 113 114 115 111 2PX 0.26546 112 2PY 0.00000 0.37711 113 2PZ 0.00000 -0.01613 0.34980 114 3S 0.00000 0.01070 0.00836 0.25375 115 3PX 0.24692 0.00000 0.00000 0.00000 0.23341 116 3PY 0.00000 0.16429 -0.04347 -0.01368 0.00000 117 3PZ 0.00000 -0.04480 0.19167 0.01655 0.00000 118 14 C 1S 0.00000 -0.08066 -0.00034 0.02374 0.00000 119 2S 0.00000 0.13870 -0.00037 0.05381 0.00000 120 2PX 0.24539 0.00000 0.00000 0.00000 0.22909 121 2PY 0.00000 -0.28561 -0.01150 -0.14063 0.00000 122 2PZ 0.00000 0.01150 0.02642 0.03506 0.00000 123 3S 0.00000 0.14063 0.03506 0.03684 0.00000 124 3PX 0.22909 0.00000 0.00000 0.00000 0.21720 125 3PY 0.00000 -0.11731 -0.03575 -0.03687 0.00000 126 3PZ 0.00000 0.00124 -0.02660 0.00118 0.00000 127 15 H 1S 0.00000 0.00353 0.00002 0.00282 0.00000 128 2S 0.00000 0.00545 -0.00073 0.00329 0.00000 129 16 H 1S 0.00000 0.00523 0.00989 -0.01690 0.00000 130 2S 0.00000 0.01028 0.01936 -0.01552 0.00000 131 17 H 1S 0.00000 0.00300 0.00186 0.00096 0.00000 132 2S 0.00000 -0.00020 0.00020 -0.00046 0.00000 133 18 H 1S 0.00000 0.01129 0.01429 -0.00202 0.00000 134 2S 0.00000 0.00042 0.00646 0.00149 0.00000 135 19 H 1S 0.00000 0.00047 0.00118 -0.00467 0.00000 136 2S 0.00000 0.00140 0.00095 -0.00418 0.00000 137 20 H 1S 0.00000 -0.00054 0.00003 0.00406 0.00000 138 2S 0.00000 0.00005 0.00175 0.00018 0.00000 139 21 H 1S 0.00000 -0.14551 0.20097 0.10806 0.00000 140 2S 0.00000 -0.09320 0.13086 0.02486 0.00000 141 22 H 1S 0.00000 -0.03537 -0.01099 -0.01074 0.00000 142 2S 0.00000 -0.04875 -0.00778 -0.01179 0.00000 116 117 118 119 120 116 3PY 0.08434 117 3PZ -0.04313 0.12361 118 14 C 1S 0.00027 -0.00366 2.05160 119 2S 0.04210 -0.02237 -0.01676 0.23891 120 2PX 0.00000 0.00000 0.00000 0.00000 0.26546 121 2PY -0.11731 -0.00124 0.00606 -0.01569 0.00000 122 2PZ 0.03575 -0.02660 -0.00354 0.00209 0.00000 123 3S 0.03687 0.00118 -0.24184 0.22519 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.24692 125 3PY -0.04267 -0.02092 0.00943 0.01590 0.00000 126 3PZ 0.02092 -0.04608 0.00758 0.02666 0.00000 127 15 H 1S 0.00527 -0.00149 0.00320 -0.00429 0.00000 128 2S 0.00797 -0.00022 0.00726 -0.00949 0.00000 129 16 H 1S 0.00569 0.00957 -0.00098 0.00151 0.00000 130 2S 0.00454 0.00980 -0.00120 0.00249 0.00000 131 17 H 1S 0.00523 0.00058 0.00417 -0.00691 0.00000 132 2S 0.00157 -0.00395 -0.00250 0.00383 0.00000 133 18 H 1S -0.00040 0.00188 0.00004 -0.00076 0.00000 134 2S -0.00398 0.00627 0.00133 -0.00393 0.00000 135 19 H 1S -0.00209 0.00378 0.00034 -0.00039 0.00000 136 2S -0.00030 0.00265 0.00067 -0.00026 0.00000 137 20 H 1S 0.00204 -0.00254 0.00041 -0.00014 0.00000 138 2S 0.00167 0.00018 0.00045 -0.00067 0.00000 139 21 H 1S -0.09570 0.13939 0.01276 -0.02580 0.00000 140 2S -0.05770 0.08643 0.01633 -0.02164 0.00000 141 22 H 1S -0.00322 -0.03785 -0.06656 0.10667 0.00000 142 2S -0.01005 -0.02015 -0.00885 0.02670 0.00000 121 122 123 124 125 121 2PY 0.37711 122 2PZ 0.01613 0.34980 123 3S -0.01070 0.00836 0.25375 124 3PX 0.00000 0.00000 0.00000 0.23341 125 3PY 0.16429 0.04347 0.01368 0.00000 0.08434 126 3PZ 0.04480 0.19167 0.01655 0.00000 0.04313 127 15 H 1S -0.00523 0.00989 -0.01690 0.00000 -0.00569 128 2S -0.01028 0.01936 -0.01552 0.00000 -0.00454 129 16 H 1S -0.00353 0.00002 0.00282 0.00000 -0.00527 130 2S -0.00545 -0.00073 0.00329 0.00000 -0.00797 131 17 H 1S -0.01129 0.01429 -0.00202 0.00000 0.00040 132 2S -0.00042 0.00646 0.00149 0.00000 0.00398 133 18 H 1S -0.00300 0.00186 0.00096 0.00000 -0.00523 134 2S 0.00020 0.00020 -0.00046 0.00000 -0.00157 135 19 H 1S 0.00054 0.00003 0.00406 0.00000 -0.00204 136 2S -0.00005 0.00175 0.00018 0.00000 -0.00167 137 20 H 1S -0.00047 0.00118 -0.00467 0.00000 0.00209 138 2S -0.00140 0.00095 -0.00418 0.00000 0.00030 139 21 H 1S 0.03537 -0.01099 -0.01074 0.00000 0.00322 140 2S 0.04875 -0.00778 -0.01179 0.00000 0.01005 141 22 H 1S 0.14551 0.20097 0.10806 0.00000 0.09570 142 2S 0.09320 0.13086 0.02486 0.00000 0.05770 126 127 128 129 130 126 3PZ 0.12361 127 15 H 1S 0.00957 0.22304 128 2S 0.00980 0.12869 0.08330 129 16 H 1S -0.00149 -0.00221 -0.00377 0.22304 130 2S -0.00022 -0.00377 -0.00612 0.12869 0.08330 131 17 H 1S 0.00188 -0.01887 -0.00687 0.00004 0.00013 132 2S 0.00627 -0.00687 -0.00263 0.00013 0.00074 133 18 H 1S 0.00058 0.00004 0.00013 -0.01887 -0.00687 134 2S -0.00395 0.00013 0.00074 -0.00687 -0.00263 135 19 H 1S -0.00254 0.00299 0.00827 -0.00175 -0.00264 136 2S 0.00018 0.00894 0.00824 -0.00108 -0.00058 137 20 H 1S 0.00378 -0.00175 -0.00264 0.00299 0.00827 138 2S 0.00265 -0.00108 -0.00058 0.00894 0.00824 139 21 H 1S -0.03785 -0.00142 -0.00253 -0.00003 0.00104 140 2S -0.02015 -0.00138 -0.00254 0.00041 0.00241 141 22 H 1S 0.13939 -0.00003 0.00104 -0.00142 -0.00253 142 2S 0.08643 0.00041 0.00241 -0.00138 -0.00254 131 132 133 134 135 131 17 H 1S 0.22304 132 2S 0.12869 0.08330 133 18 H 1S -0.00221 -0.00377 0.22304 134 2S -0.00377 -0.00612 0.12869 0.08330 135 19 H 1S -0.00003 0.00104 -0.00142 -0.00253 0.22060 136 2S 0.00041 0.00241 -0.00138 -0.00254 0.12298 137 20 H 1S -0.00142 -0.00253 -0.00003 0.00104 -0.01677 138 2S -0.00138 -0.00254 0.00041 0.00241 -0.00351 139 21 H 1S -0.00175 -0.00264 0.00299 0.00827 0.00064 140 2S -0.00108 -0.00058 0.00894 0.00824 -0.00001 141 22 H 1S 0.00299 0.00827 -0.00175 -0.00264 0.00011 142 2S 0.00894 0.00824 -0.00108 -0.00058 0.00100 136 137 138 139 140 136 2S 0.07581 137 20 H 1S -0.00351 0.22060 138 2S 0.00282 0.12298 0.07581 139 21 H 1S -0.00001 0.00011 0.00100 0.22060 140 2S 0.00016 0.00100 0.00156 0.12298 0.07581 141 22 H 1S 0.00100 0.00064 -0.00001 -0.01677 -0.00351 142 2S 0.00156 -0.00001 0.00016 -0.00351 0.00282 141 142 141 22 H 1S 0.22060 142 2S 0.12298 0.07581 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05391 2 2S -0.00333 0.24752 3 2PX 0.00000 0.00000 0.28029 4 2PY 0.00000 0.00000 0.00000 0.37989 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40398 6 3S -0.04834 0.16803 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13707 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13786 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12259 10 2 C 1S 0.00000 -0.00062 0.00000 0.00000 -0.00278 11 2S -0.00062 0.00980 0.00000 0.00000 0.03525 12 2PX 0.00000 0.00000 0.01733 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00242 0.00000 14 2PZ -0.00278 0.03525 0.00000 0.00000 0.09638 15 3S 0.00132 0.02070 0.00000 0.00000 0.02206 16 3PX 0.00000 0.00000 0.03294 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 -0.01456 0.00000 18 3PZ -0.00274 0.04953 0.00000 0.00000 0.02075 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00003 0.00000 -0.00003 -0.00015 21 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 22 2PY 0.00000 -0.00005 0.00000 -0.00003 -0.00018 23 2PZ 0.00000 -0.00011 0.00000 -0.00007 -0.00037 24 3S 0.00001 -0.00070 0.00000 0.00023 -0.00173 25 3PX 0.00000 0.00000 -0.00084 0.00000 0.00000 26 3PY -0.00007 0.00090 0.00000 -0.00025 -0.00168 27 3PZ 0.00018 -0.00363 0.00000 0.00225 -0.00267 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 -0.00003 0.00000 -0.00003 -0.00015 30 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 31 2PY 0.00000 -0.00005 0.00000 -0.00003 -0.00018 32 2PZ 0.00000 -0.00011 0.00000 -0.00007 -0.00037 33 3S 0.00001 -0.00070 0.00000 0.00023 -0.00173 34 3PX 0.00000 0.00000 -0.00084 0.00000 0.00000 35 3PY -0.00007 0.00090 0.00000 -0.00025 -0.00168 36 3PZ 0.00018 -0.00363 0.00000 0.00225 -0.00267 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 39 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 40 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00002 41 2PZ 0.00000 -0.00001 0.00000 -0.00004 0.00001 42 3S 0.00000 0.00018 0.00000 -0.00151 -0.00017 43 3PX 0.00000 0.00000 -0.00113 0.00000 0.00000 44 3PY -0.00002 0.00078 0.00000 -0.00064 -0.00051 45 3PZ 0.00003 -0.00026 0.00000 -0.00116 0.00013 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00002 50 2PZ 0.00000 -0.00001 0.00000 -0.00004 0.00001 51 3S 0.00000 0.00018 0.00000 -0.00151 -0.00017 52 3PX 0.00000 0.00000 -0.00113 0.00000 0.00000 53 3PY -0.00002 0.00078 0.00000 -0.00064 -0.00051 54 3PZ 0.00003 -0.00026 0.00000 -0.00116 0.00013 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00004 0.00000 -0.00021 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 -0.00020 0.00000 -0.00071 -0.00001 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00008 -0.00212 0.00000 -0.00195 -0.00004 61 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 62 3PY 0.00031 -0.00518 0.00000 -0.00578 -0.00011 63 3PZ 0.00000 0.00001 0.00000 0.00010 0.00014 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 -0.00004 0.00000 -0.00021 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 -0.00020 0.00000 -0.00071 -0.00001 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00008 -0.00212 0.00000 -0.00195 -0.00004 70 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 71 3PY 0.00031 -0.00518 0.00000 -0.00578 -0.00011 72 3PZ 0.00000 0.00001 0.00000 0.00010 0.00014 73 9 C 1S 0.00000 -0.00037 0.00000 -0.00126 -0.00053 74 2S -0.00036 0.00705 0.00000 0.01947 0.00805 75 2PX 0.00000 0.00000 0.00990 0.00000 0.00000 76 2PY -0.00137 0.01997 0.00000 0.03801 0.02261 77 2PZ -0.00058 0.00845 0.00000 0.02608 0.00216 78 3S 0.00110 0.00770 0.00000 0.01547 0.00719 79 3PX 0.00000 0.00000 0.01966 0.00000 0.00000 80 3PY 0.00070 0.00376 0.00000 0.00754 0.00571 81 3PZ -0.00049 0.01160 0.00000 0.00814 -0.00529 82 10 C 1S 0.00000 -0.00037 0.00000 -0.00126 -0.00053 83 2S -0.00036 0.00705 0.00000 0.01947 0.00805 84 2PX 0.00000 0.00000 0.00990 0.00000 0.00000 85 2PY -0.00137 0.01997 0.00000 0.03801 0.02261 86 2PZ -0.00058 0.00845 0.00000 0.02608 0.00216 87 3S 0.00110 0.00770 0.00000 0.01547 0.00719 88 3PX 0.00000 0.00000 0.01966 0.00000 0.00000 89 3PY 0.00070 0.00376 0.00000 0.00754 0.00571 90 3PZ -0.00049 0.01160 0.00000 0.00814 -0.00529 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00001 0.00000 0.00001 0.00010 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 99 3PZ 0.00000 0.00003 0.00000 0.00004 0.00022 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00001 0.00000 0.00001 0.00010 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 108 3PZ 0.00000 0.00003 0.00000 0.00004 0.00022 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00009 0.00000 -0.00002 -0.00032 111 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 112 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00008 113 2PZ 0.00000 -0.00028 0.00000 -0.00020 -0.00080 114 3S 0.00010 -0.00144 0.00000 -0.00084 -0.00426 115 3PX 0.00000 0.00000 -0.00252 0.00000 0.00000 116 3PY 0.00000 -0.00016 0.00000 -0.00032 0.00031 117 3PZ 0.00021 -0.00262 0.00000 -0.00303 -0.00462 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00009 0.00000 -0.00002 -0.00032 120 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 121 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00008 122 2PZ 0.00000 -0.00028 0.00000 -0.00020 -0.00080 123 3S 0.00010 -0.00144 0.00000 -0.00084 -0.00426 124 3PX 0.00000 0.00000 -0.00252 0.00000 0.00000 125 3PY 0.00000 -0.00016 0.00000 -0.00032 0.00031 126 3PZ 0.00021 -0.00262 0.00000 -0.00303 -0.00462 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00001 0.00000 0.00001 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00001 0.00000 0.00001 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00006 0.00000 0.00033 0.00001 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00006 0.00000 0.00033 0.00001 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00000 0.00006 0.00025 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00009 0.00000 0.00006 0.00025 6 7 8 9 10 6 3S 0.25471 7 3PX 0.00000 0.21097 8 3PY 0.00000 0.00000 0.19546 9 3PZ 0.00000 0.00000 0.00000 0.18824 10 2 C 1S 0.00132 0.00000 0.00000 -0.00274 2.05391 11 2S 0.02070 0.00000 0.00000 0.04953 -0.00333 12 2PX 0.00000 0.03294 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 -0.01456 0.00000 0.00000 14 2PZ 0.02206 0.00000 0.00000 0.02075 0.00000 15 3S 0.02607 0.00000 0.00000 0.01463 -0.04834 16 3PX 0.00000 0.06943 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 -0.06231 0.00000 0.00000 18 3PZ 0.01463 0.00000 0.00000 -0.00132 0.00000 19 3 C 1S 0.00000 0.00000 0.00020 -0.00008 0.00000 20 2S -0.00101 0.00000 -0.00314 -0.00104 -0.00036 21 2PX 0.00000 -0.00068 0.00000 0.00000 0.00000 22 2PY 0.00018 0.00000 -0.00087 0.00100 -0.00137 23 2PZ -0.00018 0.00000 -0.00016 0.00012 -0.00058 24 3S -0.00524 0.00000 -0.00253 -0.00529 0.00110 25 3PX 0.00000 -0.00516 0.00000 0.00000 0.00000 26 3PY 0.00083 0.00000 0.00055 -0.00606 0.00070 27 3PZ -0.00093 0.00000 0.01123 0.00443 -0.00049 28 4 C 1S 0.00000 0.00000 0.00020 -0.00008 0.00000 29 2S -0.00101 0.00000 -0.00314 -0.00104 -0.00036 30 2PX 0.00000 -0.00068 0.00000 0.00000 0.00000 31 2PY 0.00018 0.00000 -0.00087 0.00100 -0.00137 32 2PZ -0.00018 0.00000 -0.00016 0.00012 -0.00058 33 3S -0.00524 0.00000 -0.00253 -0.00529 0.00110 34 3PX 0.00000 -0.00516 0.00000 0.00000 0.00000 35 3PY 0.00083 0.00000 0.00055 -0.00606 0.00070 36 3PZ -0.00093 0.00000 0.01123 0.00443 -0.00049 37 5 C 1S 0.00000 0.00000 0.00003 -0.00001 0.00000 38 2S 0.00006 0.00000 0.00107 0.00047 0.00000 39 2PX 0.00000 -0.00107 0.00000 0.00000 0.00000 40 2PY -0.00123 0.00000 0.00023 -0.00091 0.00000 41 2PZ -0.00042 0.00000 -0.00088 0.00017 0.00000 42 3S 0.00160 0.00000 -0.00418 -0.00042 0.00008 43 3PX 0.00000 -0.00799 0.00000 0.00000 0.00000 44 3PY -0.00306 0.00000 -0.00230 -0.00633 0.00031 45 3PZ -0.00170 0.00000 -0.00519 0.00030 0.00000 46 6 C 1S 0.00000 0.00000 0.00003 -0.00001 0.00000 47 2S 0.00006 0.00000 0.00107 0.00047 0.00000 48 2PX 0.00000 -0.00107 0.00000 0.00000 0.00000 49 2PY -0.00123 0.00000 0.00023 -0.00091 0.00000 50 2PZ -0.00042 0.00000 -0.00088 0.00017 0.00000 51 3S 0.00160 0.00000 -0.00418 -0.00042 0.00008 52 3PX 0.00000 -0.00799 0.00000 0.00000 0.00000 53 3PY -0.00306 0.00000 -0.00230 -0.00633 0.00031 54 3PZ -0.00170 0.00000 -0.00519 0.00030 0.00000 55 7 C 1S 0.00001 0.00000 0.00016 0.00000 0.00000 56 2S -0.00183 0.00000 -0.00567 0.00005 0.00000 57 2PX 0.00000 -0.00050 0.00000 0.00000 0.00000 58 2PY -0.00235 0.00000 -0.00612 -0.00017 0.00000 59 2PZ 0.00001 0.00000 0.00015 0.00051 0.00000 60 3S -0.00953 0.00000 -0.00452 -0.00015 0.00000 61 3PX 0.00000 -0.00398 0.00000 0.00000 0.00000 62 3PY -0.00941 0.00000 -0.00610 -0.00079 -0.00002 63 3PZ -0.00001 0.00000 0.00047 0.00147 0.00003 64 8 C 1S 0.00001 0.00000 0.00016 0.00000 0.00000 65 2S -0.00183 0.00000 -0.00567 0.00005 0.00000 66 2PX 0.00000 -0.00050 0.00000 0.00000 0.00000 67 2PY -0.00235 0.00000 -0.00612 -0.00017 0.00000 68 2PZ 0.00001 0.00000 0.00015 0.00051 0.00000 69 3S -0.00953 0.00000 -0.00452 -0.00015 0.00000 70 3PX 0.00000 -0.00398 0.00000 0.00000 0.00000 71 3PY -0.00941 0.00000 -0.00610 -0.00079 -0.00002 72 3PZ -0.00001 0.00000 0.00047 0.00147 0.00003 73 9 C 1S 0.00234 0.00000 -0.00179 -0.00028 0.00000 74 2S 0.00648 0.00000 0.03074 0.00517 0.00000 75 2PX 0.00000 0.01999 0.00000 0.00000 0.00000 76 2PY 0.02222 0.00000 0.01462 0.01855 0.00000 77 2PZ 0.01083 0.00000 0.01364 -0.00863 0.00000 78 3S -0.00372 0.00000 0.01608 -0.00223 0.00001 79 3PX 0.00000 0.04008 0.00000 0.00000 0.00000 80 3PY 0.00664 0.00000 -0.00357 -0.00280 -0.00007 81 3PZ 0.01425 0.00000 -0.00330 -0.02886 0.00018 82 10 C 1S 0.00234 0.00000 -0.00179 -0.00028 0.00000 83 2S 0.00648 0.00000 0.03074 0.00517 0.00000 84 2PX 0.00000 0.01999 0.00000 0.00000 0.00000 85 2PY 0.02222 0.00000 0.01462 0.01855 0.00000 86 2PZ 0.01083 0.00000 0.01364 -0.00863 0.00000 87 3S -0.00372 0.00000 0.01608 -0.00223 0.00001 88 3PX 0.00000 0.04008 0.00000 0.00000 0.00000 89 3PY 0.00664 0.00000 -0.00357 -0.00280 -0.00007 90 3PZ 0.01425 0.00000 -0.00330 -0.02886 0.00018 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 -0.00002 0.00009 0.00000 93 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00000 0.00011 0.00000 95 2PZ 0.00003 0.00000 -0.00007 0.00024 0.00000 96 3S -0.00001 0.00000 0.00004 0.00114 0.00010 97 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 98 3PY 0.00018 0.00000 0.00015 0.00041 0.00000 99 3PZ 0.00032 0.00000 0.00008 0.00215 0.00021 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00001 0.00000 -0.00002 0.00009 0.00000 102 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PY 0.00002 0.00000 0.00000 0.00011 0.00000 104 2PZ 0.00003 0.00000 -0.00007 0.00024 0.00000 105 3S -0.00001 0.00000 0.00004 0.00114 0.00010 106 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 107 3PY 0.00018 0.00000 0.00015 0.00041 0.00000 108 3PZ 0.00032 0.00000 0.00008 0.00215 0.00021 109 13 C 1S 0.00007 0.00000 -0.00010 0.00081 0.00000 110 2S -0.00257 0.00000 0.00053 -0.00405 0.00000 111 2PX 0.00000 -0.00195 0.00000 0.00000 0.00000 112 2PY -0.00069 0.00000 -0.00014 0.00486 0.00000 113 2PZ -0.00475 0.00000 0.00025 -0.00750 0.00000 114 3S -0.00778 0.00000 -0.00148 -0.01145 0.00000 115 3PX 0.00000 -0.01139 0.00000 0.00000 0.00000 116 3PY -0.00098 0.00000 -0.00174 0.00740 0.00000 117 3PZ -0.01129 0.00000 -0.00496 -0.00805 0.00000 118 14 C 1S 0.00007 0.00000 -0.00010 0.00081 0.00000 119 2S -0.00257 0.00000 0.00053 -0.00405 0.00000 120 2PX 0.00000 -0.00195 0.00000 0.00000 0.00000 121 2PY -0.00069 0.00000 -0.00014 0.00486 0.00000 122 2PZ -0.00475 0.00000 0.00025 -0.00750 0.00000 123 3S -0.00778 0.00000 -0.00148 -0.01145 0.00000 124 3PX 0.00000 -0.01139 0.00000 0.00000 0.00000 125 3PY -0.00098 0.00000 -0.00174 0.00740 0.00000 126 3PZ -0.01129 0.00000 -0.00496 -0.00805 0.00000 127 15 H 1S 0.00002 0.00000 0.00001 0.00002 0.00000 128 2S 0.00033 0.00000 -0.00023 0.00008 0.00000 129 16 H 1S 0.00002 0.00000 0.00001 0.00002 0.00000 130 2S 0.00033 0.00000 -0.00023 0.00008 0.00000 131 17 H 1S 0.00002 0.00000 0.00010 0.00006 0.00000 132 2S 0.00044 0.00000 0.00241 0.00034 0.00000 133 18 H 1S 0.00002 0.00000 0.00010 0.00006 0.00000 134 2S 0.00044 0.00000 0.00241 0.00034 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00003 0.00000 0.00001 -0.00012 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00003 0.00000 0.00001 -0.00012 0.00000 139 21 H 1S 0.00008 0.00000 0.00003 -0.00011 0.00000 140 2S 0.00110 0.00000 0.00021 0.00047 0.00000 141 22 H 1S 0.00008 0.00000 0.00003 -0.00011 0.00000 142 2S 0.00110 0.00000 0.00021 0.00047 0.00000 11 12 13 14 15 11 2S 0.24752 12 2PX 0.00000 0.28029 13 2PY 0.00000 0.00000 0.37989 14 2PZ 0.00000 0.00000 0.00000 0.40398 15 3S 0.16803 0.00000 0.00000 0.00000 0.25471 16 3PX 0.00000 0.13707 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.13786 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.12259 0.00000 19 3 C 1S -0.00037 0.00000 -0.00126 -0.00053 0.00234 20 2S 0.00705 0.00000 0.01947 0.00805 0.00648 21 2PX 0.00000 0.00990 0.00000 0.00000 0.00000 22 2PY 0.01997 0.00000 0.03801 0.02261 0.02222 23 2PZ 0.00845 0.00000 0.02608 0.00216 0.01083 24 3S 0.00770 0.00000 0.01547 0.00719 -0.00372 25 3PX 0.00000 0.01966 0.00000 0.00000 0.00000 26 3PY 0.00376 0.00000 0.00754 0.00571 0.00664 27 3PZ 0.01160 0.00000 0.00814 -0.00529 0.01425 28 4 C 1S -0.00037 0.00000 -0.00126 -0.00053 0.00234 29 2S 0.00705 0.00000 0.01947 0.00805 0.00648 30 2PX 0.00000 0.00990 0.00000 0.00000 0.00000 31 2PY 0.01997 0.00000 0.03801 0.02261 0.02222 32 2PZ 0.00845 0.00000 0.02608 0.00216 0.01083 33 3S 0.00770 0.00000 0.01547 0.00719 -0.00372 34 3PX 0.00000 0.01966 0.00000 0.00000 0.00000 35 3PY 0.00376 0.00000 0.00754 0.00571 0.00664 36 3PZ 0.01160 0.00000 0.00814 -0.00529 0.01425 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 38 2S -0.00004 0.00000 -0.00021 0.00000 -0.00183 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00020 0.00000 -0.00071 -0.00001 -0.00235 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 42 3S -0.00212 0.00000 -0.00195 -0.00004 -0.00953 43 3PX 0.00000 -0.00050 0.00000 0.00000 0.00000 44 3PY -0.00518 0.00000 -0.00578 -0.00011 -0.00941 45 3PZ 0.00001 0.00000 0.00010 0.00014 -0.00001 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 47 2S -0.00004 0.00000 -0.00021 0.00000 -0.00183 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00020 0.00000 -0.00071 -0.00001 -0.00235 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 3S -0.00212 0.00000 -0.00195 -0.00004 -0.00953 52 3PX 0.00000 -0.00050 0.00000 0.00000 0.00000 53 3PY -0.00518 0.00000 -0.00578 -0.00011 -0.00941 54 3PZ 0.00001 0.00000 0.00010 0.00014 -0.00001 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 -0.00001 0.00000 0.00006 57 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 58 2PY -0.00001 0.00000 -0.00002 -0.00002 -0.00123 59 2PZ -0.00001 0.00000 -0.00004 0.00001 -0.00042 60 3S 0.00018 0.00000 -0.00151 -0.00017 0.00160 61 3PX 0.00000 -0.00113 0.00000 0.00000 0.00000 62 3PY 0.00078 0.00000 -0.00064 -0.00051 -0.00306 63 3PZ -0.00026 0.00000 -0.00116 0.00013 -0.00170 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 -0.00001 0.00000 0.00006 66 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 67 2PY -0.00001 0.00000 -0.00002 -0.00002 -0.00123 68 2PZ -0.00001 0.00000 -0.00004 0.00001 -0.00042 69 3S 0.00018 0.00000 -0.00151 -0.00017 0.00160 70 3PX 0.00000 -0.00113 0.00000 0.00000 0.00000 71 3PY 0.00078 0.00000 -0.00064 -0.00051 -0.00306 72 3PZ -0.00026 0.00000 -0.00116 0.00013 -0.00170 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00003 0.00000 -0.00003 -0.00015 -0.00101 75 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 76 2PY -0.00005 0.00000 -0.00003 -0.00018 0.00018 77 2PZ -0.00011 0.00000 -0.00007 -0.00037 -0.00018 78 3S -0.00070 0.00000 0.00023 -0.00173 -0.00524 79 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 80 3PY 0.00090 0.00000 -0.00025 -0.00168 0.00083 81 3PZ -0.00363 0.00000 0.00225 -0.00267 -0.00093 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 -0.00003 -0.00015 -0.00101 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY -0.00005 0.00000 -0.00003 -0.00018 0.00018 86 2PZ -0.00011 0.00000 -0.00007 -0.00037 -0.00018 87 3S -0.00070 0.00000 0.00023 -0.00173 -0.00524 88 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 89 3PY 0.00090 0.00000 -0.00025 -0.00168 0.00083 90 3PZ -0.00363 0.00000 0.00225 -0.00267 -0.00093 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 92 2S -0.00009 0.00000 -0.00002 -0.00032 -0.00257 93 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 94 2PY -0.00003 0.00000 0.00000 -0.00008 -0.00069 95 2PZ -0.00028 0.00000 -0.00020 -0.00080 -0.00475 96 3S -0.00144 0.00000 -0.00084 -0.00426 -0.00778 97 3PX 0.00000 -0.00252 0.00000 0.00000 0.00000 98 3PY -0.00016 0.00000 -0.00032 0.00031 -0.00098 99 3PZ -0.00262 0.00000 -0.00303 -0.00462 -0.01129 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 101 2S -0.00009 0.00000 -0.00002 -0.00032 -0.00257 102 2PX 0.00000 -0.00010 0.00000 0.00000 0.00000 103 2PY -0.00003 0.00000 0.00000 -0.00008 -0.00069 104 2PZ -0.00028 0.00000 -0.00020 -0.00080 -0.00475 105 3S -0.00144 0.00000 -0.00084 -0.00426 -0.00778 106 3PX 0.00000 -0.00252 0.00000 0.00000 0.00000 107 3PY -0.00016 0.00000 -0.00032 0.00031 -0.00098 108 3PZ -0.00262 0.00000 -0.00303 -0.00462 -0.01129 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00001 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 114 3S 0.00001 0.00000 0.00001 0.00010 -0.00001 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 -0.00002 0.00018 117 3PZ 0.00003 0.00000 0.00004 0.00022 0.00032 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 123 3S 0.00001 0.00000 0.00001 0.00010 -0.00001 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 -0.00002 0.00018 126 3PZ 0.00003 0.00000 0.00004 0.00022 0.00032 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 128 2S 0.00006 0.00000 0.00033 0.00001 0.00044 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 130 2S 0.00006 0.00000 0.00033 0.00001 0.00044 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 132 2S 0.00001 0.00000 0.00001 0.00000 0.00033 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 134 2S 0.00001 0.00000 0.00001 0.00000 0.00033 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 136 2S 0.00009 0.00000 0.00006 0.00025 0.00110 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 138 2S 0.00009 0.00000 0.00006 0.00025 0.00110 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 16 17 18 19 20 16 3PX 0.21097 17 3PY 0.00000 0.19546 18 3PZ 0.00000 0.00000 0.18824 19 3 C 1S 0.00000 -0.00179 -0.00028 2.05153 20 2S 0.00000 0.03074 0.00517 -0.00319 0.24398 21 2PX 0.01999 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.01462 0.01855 0.00000 0.00000 23 2PZ 0.00000 0.01364 -0.00863 0.00000 0.00000 24 3S 0.00000 0.01608 -0.00223 -0.04499 0.17016 25 3PX 0.04008 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00357 -0.00280 0.00000 0.00000 27 3PZ 0.00000 -0.00330 -0.02886 0.00000 0.00000 28 4 C 1S 0.00000 -0.00179 -0.00028 0.00000 0.00000 29 2S 0.00000 0.03074 0.00517 0.00000 -0.00007 30 2PX 0.01999 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.01462 0.01855 0.00000 -0.00023 32 2PZ 0.00000 0.01364 -0.00863 0.00000 0.00000 33 3S 0.00000 0.01608 -0.00223 -0.00003 0.00003 34 3PX 0.04008 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 -0.00357 -0.00280 0.00016 -0.00184 36 3PZ 0.00000 -0.00330 -0.02886 0.00000 0.00000 37 5 C 1S 0.00000 0.00016 0.00000 0.00000 -0.00052 38 2S 0.00000 -0.00567 0.00005 -0.00050 0.00894 39 2PX -0.00050 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 -0.00612 -0.00017 -0.00175 0.02416 41 2PZ 0.00000 0.00015 0.00051 -0.00065 0.00874 42 3S 0.00000 -0.00452 -0.00015 -0.00026 0.02236 43 3PX -0.00398 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 -0.00610 -0.00079 -0.00146 0.02774 45 3PZ 0.00000 0.00047 0.00147 0.00015 0.00029 46 6 C 1S 0.00000 0.00016 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00567 0.00005 0.00000 0.00000 48 2PX -0.00050 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00612 -0.00017 0.00000 0.00000 50 2PZ 0.00000 0.00015 0.00051 0.00000 0.00000 51 3S 0.00000 -0.00452 -0.00015 0.00000 -0.00001 52 3PX -0.00398 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.00610 -0.00079 0.00000 -0.00001 54 3PZ 0.00000 0.00047 0.00147 0.00000 0.00002 55 7 C 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 56 2S 0.00000 0.00107 0.00047 0.00000 -0.00002 57 2PX -0.00107 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00023 -0.00091 0.00000 -0.00002 59 2PZ 0.00000 -0.00088 0.00017 0.00000 -0.00012 60 3S 0.00000 -0.00418 -0.00042 0.00007 -0.00203 61 3PX -0.00799 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 -0.00230 -0.00633 0.00006 -0.00176 63 3PZ 0.00000 -0.00519 0.00030 0.00025 -0.00377 64 8 C 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 65 2S 0.00000 0.00107 0.00047 0.00000 0.00000 66 2PX -0.00107 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00023 -0.00091 0.00000 0.00000 68 2PZ 0.00000 -0.00088 0.00017 0.00000 0.00000 69 3S 0.00000 -0.00418 -0.00042 0.00000 0.00000 70 3PX -0.00799 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 -0.00230 -0.00633 0.00000 0.00001 72 3PZ 0.00000 -0.00519 0.00030 0.00000 0.00000 73 9 C 1S 0.00000 0.00020 -0.00008 0.00000 0.00000 74 2S 0.00000 -0.00314 -0.00104 0.00000 0.00000 75 2PX -0.00068 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 -0.00087 0.00100 0.00000 0.00000 77 2PZ 0.00000 -0.00016 0.00012 0.00000 -0.00001 78 3S 0.00000 -0.00253 -0.00529 -0.00001 0.00033 79 3PX -0.00516 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00055 -0.00606 0.00000 0.00000 81 3PZ 0.00000 0.01123 0.00443 -0.00003 0.00131 82 10 C 1S 0.00000 0.00020 -0.00008 0.00000 0.00000 83 2S 0.00000 -0.00314 -0.00104 0.00000 0.00000 84 2PX -0.00068 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 -0.00087 0.00100 0.00000 0.00000 86 2PZ 0.00000 -0.00016 0.00012 0.00000 0.00000 87 3S 0.00000 -0.00253 -0.00529 0.00000 -0.00001 88 3PX -0.00516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00055 -0.00606 0.00000 0.00003 90 3PZ 0.00000 0.01123 0.00443 0.00000 -0.00006 91 11 C 1S 0.00000 -0.00010 0.00081 0.00000 -0.00018 92 2S 0.00000 0.00053 -0.00405 -0.00017 0.00462 93 2PX -0.00195 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00014 0.00486 -0.00015 0.00270 95 2PZ 0.00000 0.00025 -0.00750 -0.00090 0.01705 96 3S 0.00000 -0.00148 -0.01145 0.00042 0.00680 97 3PX -0.01139 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00174 0.00740 0.00009 -0.00084 99 3PZ 0.00000 -0.00496 -0.00805 -0.00080 0.01703 100 12 C 1S 0.00000 -0.00010 0.00081 0.00000 0.00000 101 2S 0.00000 0.00053 -0.00405 0.00000 -0.00007 102 2PX -0.00195 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00014 0.00486 0.00000 -0.00014 104 2PZ 0.00000 0.00025 -0.00750 0.00000 -0.00010 105 3S 0.00000 -0.00148 -0.01145 0.00006 -0.00178 106 3PX -0.01139 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.00174 0.00740 0.00025 -0.00338 108 3PZ 0.00000 -0.00496 -0.00805 0.00007 -0.00166 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00002 0.00009 0.00000 0.00000 111 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 113 2PZ 0.00000 -0.00007 0.00024 0.00000 0.00000 114 3S 0.00000 0.00004 0.00114 0.00000 0.00000 115 3PX -0.00017 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00015 0.00041 0.00000 0.00000 117 3PZ 0.00000 0.00008 0.00215 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00009 0.00000 0.00000 120 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00011 0.00000 0.00000 122 2PZ 0.00000 -0.00007 0.00024 0.00000 0.00000 123 3S 0.00000 0.00004 0.00114 0.00000 0.00000 124 3PX -0.00017 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00015 0.00041 0.00000 0.00000 126 3PZ 0.00000 0.00008 0.00215 0.00000 0.00000 127 15 H 1S 0.00000 0.00010 0.00006 0.00000 -0.00013 128 2S 0.00000 0.00241 0.00034 0.00014 -0.00147 129 16 H 1S 0.00000 0.00010 0.00006 0.00000 0.00000 130 2S 0.00000 0.00241 0.00034 0.00000 0.00000 131 17 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000 132 2S 0.00000 -0.00023 0.00008 0.00000 0.00003 133 18 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000 134 2S 0.00000 -0.00023 0.00008 0.00000 0.00000 135 19 H 1S 0.00000 0.00003 -0.00011 0.00000 -0.00005 136 2S 0.00000 0.00021 0.00047 0.00009 -0.00107 137 20 H 1S 0.00000 0.00003 -0.00011 0.00000 0.00000 138 2S 0.00000 0.00021 0.00047 0.00000 0.00006 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00012 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00012 0.00000 0.00000 21 22 23 24 25 21 2PX 0.26248 22 2PY 0.00000 0.39634 23 2PZ 0.00000 0.00000 0.35753 24 3S 0.00000 0.00000 0.00000 0.24730 25 3PX 0.13104 0.00000 0.00000 0.00000 0.20739 26 3PY 0.00000 0.08403 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.12560 0.00000 0.00000 28 4 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 29 2S 0.00000 -0.00023 0.00000 0.00003 0.00000 30 2PX -0.00001 0.00000 0.00000 0.00000 -0.00072 31 2PY 0.00000 -0.00088 0.00000 -0.00263 0.00000 32 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 33 3S 0.00000 -0.00263 0.00000 0.00309 0.00000 34 3PX -0.00072 0.00000 0.00000 0.00000 -0.00470 35 3PY 0.00000 -0.00712 0.00000 -0.00178 0.00000 36 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 37 5 C 1S 0.00000 -0.00177 -0.00049 0.00172 0.00000 38 2S 0.00000 0.02489 0.00700 0.01579 0.00000 39 2PX 0.01815 0.00000 0.00000 0.00000 0.03906 40 2PY 0.00000 0.04347 0.01872 0.02342 0.00000 41 2PZ 0.00000 0.02469 0.00055 0.01290 0.00000 42 3S 0.00000 0.02197 -0.00231 0.02069 0.00000 43 3PX 0.03961 0.00000 0.00000 0.00000 0.08980 44 3PY 0.00000 0.00909 -0.00213 0.02310 0.00000 45 3PZ 0.00000 0.01150 -0.00180 0.00669 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 49 2PY 0.00000 0.00000 0.00000 0.00009 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.00001 -0.00001 0.00002 0.00000 52 3PX -0.00003 0.00000 0.00000 0.00000 -0.00052 53 3PY 0.00000 0.00006 -0.00001 0.00090 0.00000 54 3PZ 0.00000 0.00005 0.00000 0.00004 0.00000 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 -0.00003 -0.00008 -0.00177 0.00000 57 2PX -0.00001 0.00000 0.00000 0.00000 -0.00066 58 2PY 0.00000 -0.00002 -0.00004 -0.00037 0.00000 59 2PZ 0.00000 -0.00014 -0.00025 -0.00208 0.00000 60 3S 0.00000 -0.00016 -0.00040 -0.00871 0.00000 61 3PX -0.00084 0.00000 0.00000 0.00000 -0.00574 62 3PY 0.00000 -0.00021 0.00143 -0.00281 0.00000 63 3PZ 0.00000 -0.00116 -0.00318 -0.00760 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00001 0.00000 0.00008 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00001 0.00001 0.00001 0.00000 72 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 74 2S 0.00000 0.00000 -0.00001 0.00033 0.00000 75 2PX -0.00001 0.00000 0.00000 0.00000 -0.00093 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 -0.00004 -0.00102 0.00000 78 3S 0.00000 0.00000 -0.00102 0.00323 0.00000 79 3PX -0.00093 0.00000 0.00000 0.00000 -0.00765 80 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00149 -0.00131 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 87 3S 0.00000 -0.00001 0.00003 -0.00030 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00009 89 3PY 0.00000 0.00007 0.00012 -0.00004 0.00000 90 3PZ 0.00000 -0.00009 0.00001 0.00025 0.00000 91 11 C 1S 0.00000 -0.00005 -0.00092 0.00149 0.00000 92 2S 0.00000 0.00101 0.01742 0.00264 0.00000 93 2PX 0.00308 0.00000 0.00000 0.00000 0.00480 94 2PY 0.00000 -0.00028 0.01100 0.00704 0.00000 95 2PZ 0.00000 0.00397 0.05027 0.01992 0.00000 96 3S 0.00000 -0.00115 0.02480 -0.00368 0.00000 97 3PX 0.00462 0.00000 0.00000 0.00000 0.00257 98 3PY 0.00000 0.00012 0.00569 0.00382 0.00000 99 3PZ 0.00000 -0.00142 0.02323 0.01986 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 2S 0.00000 -0.00019 -0.00008 -0.00179 0.00000 102 2PX -0.00003 0.00000 0.00000 0.00000 -0.00149 103 2PY 0.00000 -0.00019 -0.00039 -0.00434 0.00000 104 2PZ 0.00000 -0.00027 0.00000 -0.00086 0.00000 105 3S 0.00000 -0.00132 -0.00188 -0.00714 0.00000 106 3PX -0.00134 0.00000 0.00000 0.00000 -0.00931 107 3PY 0.00000 -0.00164 -0.00421 -0.01159 0.00000 108 3PZ 0.00000 0.00041 -0.00105 -0.00488 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00005 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 123 3S 0.00000 0.00000 0.00000 0.00006 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00004 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00001 0.00021 0.00000 127 15 H 1S 0.00000 -0.00058 -0.00001 -0.00105 0.00000 128 2S 0.00000 -0.00667 -0.00010 -0.00359 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 132 2S 0.00000 0.00011 0.00012 0.00030 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 -0.00029 -0.00067 0.00000 136 2S 0.00000 -0.00003 -0.00434 -0.00153 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 138 2S 0.00000 0.00011 0.00012 0.00075 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.08336 27 3PZ 0.00000 0.17767 28 4 C 1S 0.00016 0.00000 2.05153 29 2S -0.00184 0.00000 -0.00319 0.24398 30 2PX 0.00000 0.00000 0.00000 0.00000 0.26248 31 2PY -0.00712 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 33 3S -0.00178 0.00000 -0.04499 0.17016 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.13104 35 3PY -0.00494 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 -0.00114 0.00000 0.00000 0.00000 37 5 C 1S -0.00103 0.00028 0.00000 0.00000 0.00000 38 2S 0.02298 0.01287 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00830 0.00375 0.00000 0.00000 0.00000 41 2PZ 0.01257 -0.00813 0.00000 0.00000 0.00000 42 3S 0.01029 -0.00735 0.00000 -0.00001 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 44 3PY -0.00131 -0.01542 0.00000 -0.00001 0.00000 45 3PZ 0.00841 -0.01672 0.00000 0.00002 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 -0.00052 0.00000 47 2S 0.00001 0.00000 -0.00050 0.00894 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.01815 49 2PY 0.00019 0.00001 -0.00175 0.02416 0.00000 50 2PZ 0.00000 0.00000 -0.00065 0.00874 0.00000 51 3S 0.00007 -0.00002 -0.00026 0.02236 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.03961 53 3PY 0.00207 0.00002 -0.00146 0.02774 0.00000 54 3PZ 0.00022 0.00018 0.00015 0.00029 0.00000 55 7 C 1S 0.00001 0.00010 0.00000 0.00000 0.00000 56 2S -0.00087 -0.00482 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00015 0.00053 0.00000 0.00000 0.00000 59 2PZ -0.00158 -0.00407 0.00000 0.00000 0.00000 60 3S 0.00040 -0.00368 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00002 0.00872 0.00000 0.00001 0.00000 63 3PZ -0.00365 -0.00580 0.00000 0.00000 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00001 0.00001 0.00000 -0.00002 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PY 0.00000 0.00001 0.00000 -0.00002 0.00000 68 2PZ 0.00001 0.00000 0.00000 -0.00012 0.00000 69 3S 0.00019 0.00005 0.00007 -0.00203 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 -0.00084 71 3PY -0.00014 0.00010 0.00006 -0.00176 0.00000 72 3PZ 0.00023 -0.00008 0.00025 -0.00377 0.00000 73 9 C 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 74 2S 0.00000 0.00131 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY -0.00008 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 -0.00149 0.00000 0.00000 0.00000 78 3S 0.00000 -0.00131 0.00000 -0.00001 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY -0.00136 0.00000 0.00000 0.00003 0.00000 81 3PZ 0.00000 -0.01313 0.00000 -0.00006 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00003 -0.00006 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2PY 0.00007 -0.00009 0.00000 0.00000 0.00000 86 2PZ 0.00012 0.00001 0.00000 -0.00001 0.00000 87 3S -0.00004 0.00025 -0.00001 0.00033 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.00093 89 3PY 0.00017 0.00045 0.00000 0.00000 0.00000 90 3PZ 0.00045 0.00071 -0.00003 0.00131 0.00000 91 11 C 1S -0.00057 -0.00304 0.00000 0.00000 0.00000 92 2S 0.00625 0.03378 0.00000 -0.00007 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 94 2PY -0.00905 0.01382 0.00000 -0.00014 0.00000 95 2PZ 0.00344 0.03251 0.00000 -0.00010 0.00000 96 3S 0.00422 0.03977 0.00006 -0.00178 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.00134 98 3PY -0.01289 0.00737 0.00025 -0.00338 0.00000 99 3PZ -0.00256 0.01122 0.00007 -0.00166 0.00000 100 12 C 1S -0.00009 0.00009 0.00000 -0.00018 0.00000 101 2S -0.00232 -0.00271 -0.00017 0.00462 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00308 103 2PY -0.00385 -0.00463 -0.00015 0.00270 0.00000 104 2PZ 0.00143 -0.00006 -0.00090 0.01705 0.00000 105 3S -0.00408 -0.00817 0.00042 0.00680 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00462 107 3PY -0.00514 -0.01312 0.00009 -0.00084 0.00000 108 3PZ 0.00501 -0.00062 -0.00080 0.01703 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00001 -0.00004 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 117 3PZ -0.00006 -0.00009 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00004 0.00005 0.00000 0.00000 0.00000 127 15 H 1S -0.00272 0.00073 0.00000 0.00000 0.00000 128 2S -0.01063 0.00063 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 -0.00013 0.00000 130 2S -0.00012 0.00000 0.00014 -0.00147 0.00000 131 17 H 1S 0.00008 -0.00005 0.00000 0.00000 0.00000 132 2S 0.00090 0.00085 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00003 0.00000 135 19 H 1S -0.00024 -0.00320 0.00000 0.00000 0.00000 136 2S -0.00032 -0.01160 0.00000 0.00006 0.00000 137 20 H 1S 0.00001 0.00010 0.00000 -0.00005 0.00000 138 2S 0.00037 0.00096 0.00009 -0.00107 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.39634 32 2PZ 0.00000 0.35753 33 3S 0.00000 0.00000 0.24730 34 3PX 0.00000 0.00000 0.00000 0.20739 35 3PY 0.08403 0.00000 0.00000 0.00000 0.08336 36 3PZ 0.00000 0.12560 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00001 0.00000 0.00001 39 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 40 2PY 0.00000 0.00000 0.00009 0.00000 0.00019 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 -0.00001 0.00002 0.00000 0.00007 43 3PX 0.00000 0.00000 0.00000 -0.00052 0.00000 44 3PY 0.00006 -0.00001 0.00090 0.00000 0.00207 45 3PZ 0.00005 0.00000 0.00004 0.00000 0.00022 46 6 C 1S -0.00177 -0.00049 0.00172 0.00000 -0.00103 47 2S 0.02489 0.00700 0.01579 0.00000 0.02298 48 2PX 0.00000 0.00000 0.00000 0.03906 0.00000 49 2PY 0.04347 0.01872 0.02342 0.00000 0.00830 50 2PZ 0.02469 0.00055 0.01290 0.00000 0.01257 51 3S 0.02197 -0.00231 0.02069 0.00000 0.01029 52 3PX 0.00000 0.00000 0.00000 0.08980 0.00000 53 3PY 0.00909 -0.00213 0.02310 0.00000 -0.00131 54 3PZ 0.01150 -0.00180 0.00669 0.00000 0.00841 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00001 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 3S 0.00001 0.00000 0.00008 0.00000 0.00019 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00001 0.00001 0.00001 0.00000 -0.00014 63 3PZ 0.00001 0.00000 0.00000 0.00000 0.00023 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 65 2S -0.00003 -0.00008 -0.00177 0.00000 -0.00087 66 2PX 0.00000 0.00000 0.00000 -0.00066 0.00000 67 2PY -0.00002 -0.00004 -0.00037 0.00000 -0.00015 68 2PZ -0.00014 -0.00025 -0.00208 0.00000 -0.00158 69 3S -0.00016 -0.00040 -0.00871 0.00000 0.00040 70 3PX 0.00000 0.00000 0.00000 -0.00574 0.00000 71 3PY -0.00021 0.00143 -0.00281 0.00000 0.00002 72 3PZ -0.00116 -0.00318 -0.00760 0.00000 -0.00365 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 -0.00001 0.00000 0.00003 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 -0.00001 0.00000 0.00007 77 2PZ 0.00000 0.00000 0.00003 0.00000 0.00012 78 3S -0.00001 0.00003 -0.00030 0.00000 -0.00004 79 3PX 0.00000 0.00000 0.00000 0.00009 0.00000 80 3PY 0.00007 0.00012 -0.00004 0.00000 0.00017 81 3PZ -0.00009 0.00001 0.00025 0.00000 0.00045 82 10 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00001 0.00033 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 -0.00093 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 86 2PZ 0.00000 -0.00004 -0.00102 0.00000 0.00000 87 3S 0.00000 -0.00102 0.00323 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 -0.00765 0.00000 89 3PY -0.00008 0.00000 0.00000 0.00000 -0.00136 90 3PZ 0.00000 -0.00149 -0.00131 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.00009 92 2S -0.00019 -0.00008 -0.00179 0.00000 -0.00232 93 2PX 0.00000 0.00000 0.00000 -0.00149 0.00000 94 2PY -0.00019 -0.00039 -0.00434 0.00000 -0.00385 95 2PZ -0.00027 0.00000 -0.00086 0.00000 0.00143 96 3S -0.00132 -0.00188 -0.00714 0.00000 -0.00408 97 3PX 0.00000 0.00000 0.00000 -0.00931 0.00000 98 3PY -0.00164 -0.00421 -0.01159 0.00000 -0.00514 99 3PZ 0.00041 -0.00105 -0.00488 0.00000 0.00501 100 12 C 1S -0.00005 -0.00092 0.00149 0.00000 -0.00057 101 2S 0.00101 0.01742 0.00264 0.00000 0.00625 102 2PX 0.00000 0.00000 0.00000 0.00480 0.00000 103 2PY -0.00028 0.01100 0.00704 0.00000 -0.00905 104 2PZ 0.00397 0.05027 0.01992 0.00000 0.00344 105 3S -0.00115 0.02480 -0.00368 0.00000 0.00422 106 3PX 0.00000 0.00000 0.00000 0.00257 0.00000 107 3PY 0.00012 0.00569 0.00382 0.00000 -0.01289 108 3PZ -0.00142 0.02323 0.01986 0.00000 -0.00256 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 3S 0.00000 0.00000 0.00006 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 117 3PZ 0.00000 0.00001 0.00021 0.00000 0.00004 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.00002 0.00000 -0.00001 124 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 3PZ 0.00000 0.00000 -0.00006 0.00000 -0.00006 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00004 0.00000 -0.00012 129 16 H 1S -0.00058 -0.00001 -0.00105 0.00000 -0.00272 130 2S -0.00667 -0.00010 -0.00359 0.00000 -0.01063 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00001 0.00000 0.00008 134 2S 0.00011 0.00012 0.00030 0.00000 0.00090 135 19 H 1S 0.00000 0.00000 0.00006 0.00000 0.00001 136 2S 0.00011 0.00012 0.00075 0.00000 0.00037 137 20 H 1S 0.00000 -0.00029 -0.00067 0.00000 -0.00024 138 2S -0.00003 -0.00434 -0.00153 0.00000 -0.00032 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.17767 37 5 C 1S 0.00000 2.05103 38 2S 0.00000 -0.00297 0.23831 39 2PX 0.00000 0.00000 0.00000 0.25835 40 2PY 0.00001 0.00000 0.00000 0.00000 0.37588 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00002 -0.04582 0.17603 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.13487 0.00000 44 3PY 0.00002 0.00000 0.00000 0.00000 0.11600 45 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00028 0.00000 0.00000 0.00000 0.00000 47 2S 0.01287 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00375 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00813 0.00000 0.00000 0.00000 0.00000 51 3S -0.00735 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.01542 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.01672 0.00000 0.00000 0.00000 0.00000 55 7 C 1S 0.00000 0.00000 -0.00027 0.00000 0.00000 56 2S 0.00001 -0.00027 0.00576 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00864 0.00000 58 2PY 0.00001 0.00000 0.00000 0.00000 0.00064 59 2PZ 0.00000 -0.00143 0.02396 0.00000 0.00000 60 3S 0.00005 0.00097 0.01613 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.01973 0.00000 62 3PY 0.00010 0.00000 0.00000 0.00000 -0.00564 63 3PZ -0.00008 -0.00087 0.02312 0.00000 0.00000 64 8 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 65 2S -0.00482 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00053 0.00000 0.00000 0.00000 0.00000 68 2PZ -0.00407 0.00000 0.00000 0.00000 0.00000 69 3S -0.00368 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00872 0.00000 0.00000 0.00000 0.00000 72 3PZ -0.00580 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00006 0.00000 -0.00002 0.00000 -0.00002 75 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 76 2PY -0.00009 0.00000 -0.00003 0.00000 -0.00002 77 2PZ 0.00001 0.00000 -0.00008 0.00000 -0.00004 78 3S 0.00025 0.00000 -0.00177 0.00000 -0.00037 79 3PX 0.00000 0.00000 0.00000 -0.00066 0.00000 80 3PY 0.00045 0.00001 -0.00087 0.00000 -0.00015 81 3PZ 0.00071 0.00010 -0.00482 0.00000 0.00053 82 10 C 1S -0.00003 0.00000 0.00000 0.00000 0.00000 83 2S 0.00131 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ -0.00149 0.00000 0.00000 0.00000 0.00000 87 3S -0.00131 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 3PZ -0.01313 0.00000 0.00001 0.00000 0.00001 91 11 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 92 2S -0.00271 0.00000 -0.00001 0.00000 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00463 0.00000 -0.00002 0.00000 -0.00002 95 2PZ -0.00006 0.00000 -0.00002 0.00000 -0.00005 96 3S -0.00817 0.00000 0.00009 0.00000 -0.00022 97 3PX 0.00000 0.00000 0.00000 -0.00023 0.00000 98 3PY -0.01312 0.00004 -0.00063 0.00000 -0.00049 99 3PZ -0.00062 0.00000 0.00028 0.00000 -0.00048 100 12 C 1S -0.00304 0.00000 0.00000 0.00000 0.00000 101 2S 0.03378 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.01382 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.03251 0.00000 0.00000 0.00000 0.00000 105 3S 0.03977 0.00000 0.00000 0.00000 0.00002 106 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 107 3PY 0.00737 0.00000 0.00002 0.00000 0.00004 108 3PZ 0.01122 0.00000 -0.00001 0.00000 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00004 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 126 3PZ -0.00009 0.00000 0.00001 0.00000 0.00001 127 15 H 1S 0.00000 -0.00209 0.02771 0.00000 0.07172 128 2S 0.00000 -0.00068 0.01107 0.00000 0.03311 129 16 H 1S 0.00073 0.00000 0.00000 0.00000 0.00000 130 2S 0.00063 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00007 132 2S 0.00000 0.00017 -0.00149 0.00000 -0.00054 133 18 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 134 2S 0.00085 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00010 0.00000 0.00000 0.00000 0.00000 136 2S 0.00096 0.00000 0.00002 0.00000 -0.00002 137 20 H 1S -0.00320 0.00000 0.00000 0.00000 0.00000 138 2S -0.01160 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.36002 42 3S 0.00000 0.26531 43 3PX 0.00000 0.00000 0.22095 44 3PY 0.00000 0.00000 0.00000 0.14615 45 3PZ 0.09462 0.00000 0.00000 0.00000 0.08761 46 6 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 0.00000 0.00000 0.00000 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 53 3PY 0.00000 -0.00001 0.00000 -0.00005 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 7 C 1S -0.00143 0.00097 0.00000 0.00000 -0.00087 56 2S 0.02396 0.01613 0.00000 0.00000 0.02312 57 2PX 0.00000 0.00000 0.01973 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 -0.00564 0.00000 59 2PZ 0.07334 0.03348 0.00000 0.00000 0.02946 60 3S 0.03348 0.01796 0.00000 0.00000 0.02989 61 3PX 0.00000 0.00000 0.04177 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.02781 0.00000 63 3PZ 0.02946 0.02989 0.00000 0.00000 0.01067 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 71 3PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S 0.00000 0.00007 0.00000 0.00006 0.00025 74 2S -0.00012 -0.00203 0.00000 -0.00176 -0.00377 75 2PX 0.00000 0.00000 -0.00084 0.00000 0.00000 76 2PY -0.00014 -0.00016 0.00000 -0.00021 -0.00116 77 2PZ -0.00025 -0.00040 0.00000 0.00143 -0.00318 78 3S -0.00208 -0.00871 0.00000 -0.00281 -0.00760 79 3PX 0.00000 0.00000 -0.00574 0.00000 0.00000 80 3PY -0.00158 0.00040 0.00000 0.00002 -0.00365 81 3PZ -0.00407 -0.00368 0.00000 0.00872 -0.00580 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00001 0.00000 0.00001 0.00001 86 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 87 3S 0.00000 0.00008 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00019 0.00000 -0.00014 0.00023 90 3PZ 0.00000 0.00005 0.00000 0.00010 -0.00008 91 11 C 1S 0.00000 -0.00005 0.00000 -0.00010 0.00003 92 2S -0.00002 0.00080 0.00000 0.00132 -0.00085 93 2PX 0.00000 0.00000 -0.00013 0.00000 0.00000 94 2PY -0.00004 0.00021 0.00000 0.00049 -0.00028 95 2PZ -0.00005 0.00071 0.00000 0.00137 -0.00156 96 3S -0.00046 0.00435 0.00000 0.00311 -0.00208 97 3PX 0.00000 0.00000 -0.00219 0.00000 0.00000 98 3PY -0.00039 -0.00021 0.00000 0.00014 0.00094 99 3PZ -0.00024 0.00293 0.00000 0.00170 -0.00180 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00001 0.00002 102 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 103 2PY 0.00000 0.00002 0.00000 0.00003 0.00000 104 2PZ 0.00000 0.00002 0.00000 0.00005 0.00002 105 3S 0.00001 -0.00005 0.00000 -0.00007 0.00015 106 3PX 0.00000 0.00000 -0.00082 0.00000 0.00000 107 3PY 0.00007 -0.00005 0.00000 -0.00018 0.00045 108 3PZ -0.00001 0.00015 0.00000 0.00026 -0.00002 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00001 -0.00002 115 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 116 3PY 0.00000 -0.00001 0.00000 0.00001 -0.00006 117 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00002 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 -0.00001 0.00001 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00001 0.00003 122 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00003 123 3S 0.00002 -0.00006 0.00000 -0.00004 0.00028 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00001 -0.00002 0.00000 -0.00001 0.00028 126 3PZ 0.00005 0.00004 0.00000 -0.00005 0.00054 127 15 H 1S 0.01860 0.03822 0.00000 0.07464 0.01824 128 2S 0.00798 0.01809 0.00000 0.04921 0.01206 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00038 -0.00149 0.00000 -0.00285 -0.00220 132 2S -0.00429 -0.00605 0.00000 -0.00290 -0.00711 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00001 0.00000 0.00001 0.00011 136 2S 0.00001 -0.00012 0.00000 -0.00031 0.00093 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 -0.00002 -0.00001 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 C 1S 2.05103 47 2S -0.00297 0.23831 48 2PX 0.00000 0.00000 0.25835 49 2PY 0.00000 0.00000 0.00000 0.37588 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.36002 51 3S -0.04582 0.17603 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13487 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11600 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09462 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00143 65 2S -0.00027 0.00576 0.00000 0.00000 0.02396 66 2PX 0.00000 0.00000 0.00864 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00064 0.00000 68 2PZ -0.00143 0.02396 0.00000 0.00000 0.07334 69 3S 0.00097 0.01613 0.00000 0.00000 0.03348 70 3PX 0.00000 0.00000 0.01973 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 -0.00564 0.00000 72 3PZ -0.00087 0.02312 0.00000 0.00000 0.02946 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00001 0.00000 0.00000 0.00001 81 3PZ 0.00000 0.00001 0.00000 0.00001 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00002 0.00000 -0.00002 -0.00012 84 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2PY 0.00000 -0.00003 0.00000 -0.00002 -0.00014 86 2PZ 0.00000 -0.00008 0.00000 -0.00004 -0.00025 87 3S 0.00000 -0.00177 0.00000 -0.00037 -0.00208 88 3PX 0.00000 0.00000 -0.00066 0.00000 0.00000 89 3PY 0.00001 -0.00087 0.00000 -0.00015 -0.00158 90 3PZ 0.00010 -0.00482 0.00000 0.00053 -0.00407 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00002 0.00001 97 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 98 3PY 0.00000 0.00002 0.00000 0.00004 0.00007 99 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 -0.00001 0.00000 -0.00001 -0.00002 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 -0.00002 0.00000 -0.00002 -0.00004 104 2PZ 0.00000 -0.00002 0.00000 -0.00005 -0.00005 105 3S 0.00000 0.00009 0.00000 -0.00022 -0.00046 106 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 107 3PY 0.00004 -0.00063 0.00000 -0.00049 -0.00039 108 3PZ 0.00000 0.00028 0.00000 -0.00048 -0.00024 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00002 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 117 3PZ 0.00000 0.00001 0.00000 0.00001 0.00005 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S -0.00209 0.02771 0.00000 0.07172 0.01860 130 2S -0.00068 0.01107 0.00000 0.03311 0.00798 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 -0.00012 0.00000 -0.00007 -0.00038 134 2S 0.00017 -0.00149 0.00000 -0.00054 -0.00429 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 -0.00002 0.00001 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.26531 52 3PX 0.00000 0.22095 53 3PY 0.00000 0.00000 0.14615 54 3PZ 0.00000 0.00000 0.00000 0.08761 55 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05103 56 2S 0.00000 0.00000 0.00000 0.00000 -0.00297 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 -0.00001 0.00000 -0.04582 61 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 62 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 8 C 1S 0.00097 0.00000 0.00000 -0.00087 0.00000 65 2S 0.01613 0.00000 0.00000 0.02312 0.00000 66 2PX 0.00000 0.01973 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 -0.00564 0.00000 0.00000 68 2PZ 0.03348 0.00000 0.00000 0.02946 0.00000 69 3S 0.01796 0.00000 0.00000 0.02989 0.00000 70 3PX 0.00000 0.04177 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00000 -0.02781 0.00000 0.00000 72 3PZ 0.02989 0.00000 0.00000 0.01067 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00001 0.00000 -0.00052 75 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00001 0.00000 0.00001 0.00001 -0.00177 77 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00049 78 3S 0.00008 0.00000 0.00001 0.00000 0.00172 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00019 0.00000 -0.00014 0.00023 -0.00103 81 3PZ 0.00005 0.00000 0.00010 -0.00008 0.00028 82 10 C 1S 0.00007 0.00000 0.00006 0.00025 0.00000 83 2S -0.00203 0.00000 -0.00176 -0.00377 0.00000 84 2PX 0.00000 -0.00084 0.00000 0.00000 0.00000 85 2PY -0.00016 0.00000 -0.00021 -0.00116 0.00000 86 2PZ -0.00040 0.00000 0.00143 -0.00318 0.00000 87 3S -0.00871 0.00000 -0.00281 -0.00760 0.00000 88 3PX 0.00000 -0.00574 0.00000 0.00000 0.00000 89 3PY 0.00040 0.00000 0.00002 -0.00365 0.00000 90 3PZ -0.00368 0.00000 0.00872 -0.00580 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00002 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00002 0.00000 0.00003 0.00000 0.00000 95 2PZ 0.00002 0.00000 0.00005 0.00002 0.00000 96 3S -0.00005 0.00000 -0.00007 0.00015 0.00000 97 3PX 0.00000 -0.00082 0.00000 0.00000 0.00000 98 3PY -0.00005 0.00000 -0.00018 0.00045 0.00000 99 3PZ 0.00015 0.00000 0.00026 -0.00002 0.00000 100 12 C 1S -0.00005 0.00000 -0.00010 0.00003 0.00000 101 2S 0.00080 0.00000 0.00132 -0.00085 0.00000 102 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 103 2PY 0.00021 0.00000 0.00049 -0.00028 0.00000 104 2PZ 0.00071 0.00000 0.00137 -0.00156 0.00000 105 3S 0.00435 0.00000 0.00311 -0.00208 0.00000 106 3PX 0.00000 -0.00219 0.00000 0.00000 0.00000 107 3PY -0.00021 0.00000 0.00014 0.00094 0.00000 108 3PZ 0.00293 0.00000 0.00170 -0.00180 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 -0.00001 0.00001 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 -0.00001 0.00003 0.00000 113 2PZ 0.00000 0.00000 -0.00003 0.00003 0.00000 114 3S -0.00006 0.00000 -0.00004 0.00028 0.00000 115 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 116 3PY -0.00002 0.00000 -0.00001 0.00028 0.00000 117 3PZ 0.00004 0.00000 -0.00005 0.00054 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00001 -0.00002 0.00000 124 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 3PY -0.00001 0.00000 0.00001 -0.00006 0.00004 126 3PZ -0.00001 0.00000 -0.00001 -0.00002 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00017 129 16 H 1S 0.03822 0.00000 0.07464 0.01824 0.00000 130 2S 0.01809 0.00000 0.04921 0.01206 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00209 132 2S 0.00000 0.00000 0.00000 0.00000 -0.00068 133 18 H 1S -0.00149 0.00000 -0.00285 -0.00220 0.00000 134 2S -0.00605 0.00000 -0.00290 -0.00711 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00000 -0.00002 -0.00001 0.00000 137 20 H 1S 0.00001 0.00000 0.00001 0.00011 0.00000 138 2S -0.00012 0.00000 -0.00031 0.00093 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 0.23831 57 2PX 0.00000 0.25835 58 2PY 0.00000 0.00000 0.37588 59 2PZ 0.00000 0.00000 0.00000 0.36002 60 3S 0.17603 0.00000 0.00000 0.00000 0.26531 61 3PX 0.00000 0.13487 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.11600 0.00000 0.00000 63 3PZ 0.00000 0.00000 0.00000 0.09462 0.00000 64 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 9 C 1S -0.00050 0.00000 -0.00175 -0.00065 -0.00026 74 2S 0.00894 0.00000 0.02416 0.00874 0.02236 75 2PX 0.00000 0.01815 0.00000 0.00000 0.00000 76 2PY 0.02489 0.00000 0.04347 0.02469 0.02197 77 2PZ 0.00700 0.00000 0.01872 0.00055 -0.00231 78 3S 0.01579 0.00000 0.02342 0.01290 0.02069 79 3PX 0.00000 0.03906 0.00000 0.00000 0.00000 80 3PY 0.02298 0.00000 0.00830 0.01257 0.01029 81 3PZ 0.01287 0.00000 0.00375 -0.00813 -0.00735 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 86 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 87 3S 0.00001 0.00000 0.00009 0.00000 0.00002 88 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00000 0.00019 0.00000 0.00007 90 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00002 -0.00006 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00001 -0.00002 99 3PZ 0.00001 0.00000 0.00001 0.00005 0.00004 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 108 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 114 3S 0.00000 0.00000 0.00002 0.00001 -0.00005 115 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 116 3PY 0.00002 0.00000 0.00004 0.00007 -0.00005 117 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00015 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 119 2S -0.00001 0.00000 -0.00001 -0.00002 0.00080 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY -0.00002 0.00000 -0.00002 -0.00004 0.00021 122 2PZ -0.00002 0.00000 -0.00005 -0.00005 0.00071 123 3S 0.00009 0.00000 -0.00022 -0.00046 0.00435 124 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 125 3PY -0.00063 0.00000 -0.00049 -0.00039 -0.00021 126 3PZ 0.00028 0.00000 -0.00048 -0.00024 0.00293 127 15 H 1S -0.00012 0.00000 -0.00007 -0.00038 -0.00149 128 2S -0.00149 0.00000 -0.00054 -0.00429 -0.00605 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.02771 0.00000 0.07172 0.01860 0.03822 132 2S 0.01107 0.00000 0.03311 0.00798 0.01809 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 142 2S 0.00002 0.00000 -0.00002 0.00001 -0.00012 61 62 63 64 65 61 3PX 0.22095 62 3PY 0.00000 0.14615 63 3PZ 0.00000 0.00000 0.08761 64 8 C 1S 0.00000 0.00000 0.00000 2.05103 65 2S 0.00000 0.00000 0.00000 -0.00297 0.23831 66 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 3S 0.00000 -0.00001 0.00000 -0.04582 0.17603 70 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 71 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 73 9 C 1S 0.00000 -0.00146 0.00015 0.00000 0.00000 74 2S 0.00000 0.02774 0.00029 0.00000 0.00000 75 2PX 0.03961 0.00000 0.00000 0.00000 0.00000 76 2PY 0.00000 0.00909 0.01150 0.00000 0.00000 77 2PZ 0.00000 -0.00213 -0.00180 0.00000 0.00000 78 3S 0.00000 0.02310 0.00669 0.00000 0.00001 79 3PX 0.08980 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00131 0.00841 0.00000 0.00001 81 3PZ 0.00000 -0.01542 -0.01672 0.00000 0.00000 82 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00050 83 2S 0.00000 -0.00001 0.00002 -0.00052 0.00894 84 2PX -0.00003 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00006 0.00005 -0.00177 0.02489 86 2PZ 0.00000 -0.00001 0.00000 -0.00049 0.00700 87 3S 0.00000 0.00090 0.00004 0.00172 0.01579 88 3PX -0.00052 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00207 0.00022 -0.00103 0.02298 90 3PZ 0.00000 0.00002 0.00018 0.00028 0.01287 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00003 0.00000 0.00000 95 2PZ 0.00000 -0.00003 0.00003 0.00000 0.00000 96 3S 0.00000 -0.00004 0.00028 0.00000 0.00000 97 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00001 0.00028 0.00000 0.00000 99 3PZ 0.00000 -0.00005 0.00054 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00001 -0.00002 0.00000 0.00000 106 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00001 -0.00006 0.00000 0.00000 108 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.00001 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00001 0.00002 0.00000 -0.00001 111 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00003 0.00000 0.00000 -0.00002 113 2PZ 0.00000 0.00005 0.00002 0.00000 -0.00002 114 3S 0.00000 -0.00007 0.00015 0.00000 0.00009 115 3PX -0.00082 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 -0.00018 0.00045 0.00004 -0.00063 117 3PZ 0.00000 0.00026 -0.00002 0.00000 0.00028 118 14 C 1S 0.00000 -0.00010 0.00003 0.00000 0.00000 119 2S 0.00000 0.00132 -0.00085 0.00000 0.00000 120 2PX -0.00013 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00049 -0.00028 0.00000 0.00000 122 2PZ 0.00000 0.00137 -0.00156 0.00000 0.00000 123 3S 0.00000 0.00311 -0.00208 0.00000 0.00000 124 3PX -0.00219 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00014 0.00094 0.00000 0.00002 126 3PZ 0.00000 0.00170 -0.00180 0.00000 -0.00001 127 15 H 1S 0.00000 -0.00285 -0.00220 0.00000 0.00000 128 2S 0.00000 -0.00290 -0.00711 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 130 2S 0.00000 0.00000 0.00000 0.00017 -0.00149 131 17 H 1S 0.00000 0.07464 0.01824 0.00000 0.00000 132 2S 0.00000 0.04921 0.01206 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 -0.00209 0.02771 134 2S 0.00000 0.00000 0.00000 -0.00068 0.01107 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 -0.00001 0.00000 0.00002 141 22 H 1S 0.00000 0.00001 0.00011 0.00000 0.00000 142 2S 0.00000 -0.00031 0.00093 0.00000 0.00000 66 67 68 69 70 66 2PX 0.25835 67 2PY 0.00000 0.37588 68 2PZ 0.00000 0.00000 0.36002 69 3S 0.00000 0.00000 0.00000 0.26531 70 3PX 0.13487 0.00000 0.00000 0.00000 0.22095 71 3PY 0.00000 0.11600 0.00000 0.00000 0.00000 72 3PZ 0.00000 0.00000 0.09462 0.00000 0.00000 73 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 75 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 76 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 3S 0.00000 0.00009 0.00000 0.00002 0.00000 79 3PX -0.00003 0.00000 0.00000 0.00000 -0.00052 80 3PY 0.00000 0.00019 0.00000 0.00007 0.00000 81 3PZ 0.00000 0.00001 0.00000 -0.00002 0.00000 82 10 C 1S 0.00000 -0.00175 -0.00065 -0.00026 0.00000 83 2S 0.00000 0.02416 0.00874 0.02236 0.00000 84 2PX 0.01815 0.00000 0.00000 0.00000 0.03961 85 2PY 0.00000 0.04347 0.02469 0.02197 0.00000 86 2PZ 0.00000 0.01872 0.00055 -0.00231 0.00000 87 3S 0.00000 0.02342 0.01290 0.02069 0.00000 88 3PX 0.03906 0.00000 0.00000 0.00000 0.08980 89 3PY 0.00000 0.00830 0.01257 0.01029 0.00000 90 3PZ 0.00000 0.00375 -0.00813 -0.00735 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 98 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00002 -0.00006 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 107 3PY 0.00000 0.00000 0.00001 -0.00002 0.00000 108 3PZ 0.00000 0.00001 0.00005 0.00004 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2S 0.00000 -0.00001 -0.00002 0.00080 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.00013 112 2PY 0.00000 -0.00002 -0.00004 0.00021 0.00000 113 2PZ 0.00000 -0.00005 -0.00005 0.00071 0.00000 114 3S 0.00000 -0.00022 -0.00046 0.00435 0.00000 115 3PX -0.00023 0.00000 0.00000 0.00000 -0.00219 116 3PY 0.00000 -0.00049 -0.00039 -0.00021 0.00000 117 3PZ 0.00000 -0.00048 -0.00024 0.00293 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 121 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 123 3S 0.00000 0.00002 0.00001 -0.00005 0.00000 124 3PX -0.00004 0.00000 0.00000 0.00000 -0.00082 125 3PY 0.00000 0.00004 0.00007 -0.00005 0.00000 126 3PZ 0.00000 0.00000 -0.00001 0.00015 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 -0.00007 -0.00038 -0.00149 0.00000 130 2S 0.00000 -0.00054 -0.00429 -0.00605 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.07172 0.01860 0.03822 0.00000 134 2S 0.00000 0.03311 0.00798 0.01809 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 -0.00002 0.00001 -0.00012 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 71 72 73 74 75 71 3PY 0.14615 72 3PZ 0.00000 0.08761 73 9 C 1S 0.00000 0.00000 2.05153 74 2S -0.00001 0.00002 -0.00319 0.24398 75 2PX 0.00000 0.00000 0.00000 0.00000 0.26248 76 2PY 0.00006 0.00005 0.00000 0.00000 0.00000 77 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 78 3S 0.00090 0.00004 -0.04499 0.17016 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.13104 80 3PY 0.00207 0.00022 0.00000 0.00000 0.00000 81 3PZ 0.00002 0.00018 0.00000 0.00000 0.00000 82 10 C 1S -0.00146 0.00015 0.00000 0.00000 0.00000 83 2S 0.02774 0.00029 0.00000 -0.00007 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2PY 0.00909 0.01150 0.00000 -0.00023 0.00000 86 2PZ -0.00213 -0.00180 0.00000 0.00000 0.00000 87 3S 0.02310 0.00669 -0.00003 0.00003 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.00072 89 3PY -0.00131 0.00841 0.00016 -0.00184 0.00000 90 3PZ -0.01542 -0.01672 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 99 3PZ -0.00001 -0.00002 0.00000 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S -0.00001 0.00001 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.00001 0.00003 0.00000 0.00000 0.00000 104 2PZ -0.00003 0.00003 0.00000 0.00000 0.00000 105 3S -0.00004 0.00028 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00001 0.00028 0.00000 0.00000 0.00000 108 3PZ -0.00005 0.00054 0.00000 0.00000 0.00000 109 13 C 1S -0.00010 0.00003 0.00000 0.00000 0.00000 110 2S 0.00132 -0.00085 0.00000 -0.00007 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 112 2PY 0.00049 -0.00028 0.00000 -0.00014 0.00000 113 2PZ 0.00137 -0.00156 0.00000 -0.00010 0.00000 114 3S 0.00311 -0.00208 0.00006 -0.00178 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 -0.00134 116 3PY 0.00014 0.00094 0.00025 -0.00338 0.00000 117 3PZ 0.00170 -0.00180 0.00007 -0.00166 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 -0.00018 0.00000 119 2S 0.00001 0.00002 -0.00017 0.00462 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00308 121 2PY 0.00003 0.00000 -0.00015 0.00270 0.00000 122 2PZ 0.00005 0.00002 -0.00090 0.01705 0.00000 123 3S -0.00007 0.00015 0.00042 0.00680 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00462 125 3PY -0.00018 0.00045 0.00009 -0.00084 0.00000 126 3PZ 0.00026 -0.00002 -0.00080 0.01703 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00003 0.00000 129 16 H 1S -0.00285 -0.00220 0.00000 0.00000 0.00000 130 2S -0.00290 -0.00711 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 -0.00013 0.00000 132 2S 0.00000 0.00000 0.00014 -0.00147 0.00000 133 18 H 1S 0.07464 0.01824 0.00000 0.00000 0.00000 134 2S 0.04921 0.01206 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00001 0.00011 0.00000 0.00000 0.00000 140 2S -0.00031 0.00093 0.00000 0.00006 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 -0.00005 0.00000 142 2S -0.00002 -0.00001 0.00009 -0.00107 0.00000 76 77 78 79 80 76 2PY 0.39634 77 2PZ 0.00000 0.35753 78 3S 0.00000 0.00000 0.24730 79 3PX 0.00000 0.00000 0.00000 0.20739 80 3PY 0.08403 0.00000 0.00000 0.00000 0.08336 81 3PZ 0.00000 0.12560 0.00000 0.00000 0.00000 82 10 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00016 83 2S -0.00023 0.00000 0.00003 0.00000 -0.00184 84 2PX 0.00000 0.00000 0.00000 -0.00072 0.00000 85 2PY -0.00088 0.00000 -0.00263 0.00000 -0.00712 86 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 87 3S -0.00263 0.00000 0.00309 0.00000 -0.00178 88 3PX 0.00000 0.00000 0.00000 -0.00470 0.00000 89 3PY -0.00712 0.00000 -0.00178 0.00000 -0.00494 90 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S 0.00000 0.00000 0.00006 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 99 3PZ 0.00000 0.00001 0.00021 0.00000 0.00004 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 -0.00002 0.00000 -0.00001 106 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 108 3PZ 0.00000 0.00000 -0.00006 0.00000 -0.00006 109 13 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.00009 110 2S -0.00019 -0.00008 -0.00179 0.00000 -0.00232 111 2PX 0.00000 0.00000 0.00000 -0.00149 0.00000 112 2PY -0.00019 -0.00039 -0.00434 0.00000 -0.00385 113 2PZ -0.00027 0.00000 -0.00086 0.00000 0.00143 114 3S -0.00132 -0.00188 -0.00714 0.00000 -0.00408 115 3PX 0.00000 0.00000 0.00000 -0.00931 0.00000 116 3PY -0.00164 -0.00421 -0.01159 0.00000 -0.00514 117 3PZ 0.00041 -0.00105 -0.00488 0.00000 0.00501 118 14 C 1S -0.00005 -0.00092 0.00149 0.00000 -0.00057 119 2S 0.00101 0.01742 0.00264 0.00000 0.00625 120 2PX 0.00000 0.00000 0.00000 0.00480 0.00000 121 2PY -0.00028 0.01100 0.00704 0.00000 -0.00905 122 2PZ 0.00397 0.05027 0.01992 0.00000 0.00344 123 3S -0.00115 0.02480 -0.00368 0.00000 0.00422 124 3PX 0.00000 0.00000 0.00000 0.00257 0.00000 125 3PY 0.00012 0.00569 0.00382 0.00000 -0.01289 126 3PZ -0.00142 0.02323 0.01986 0.00000 -0.00256 127 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00008 128 2S 0.00011 0.00012 0.00030 0.00000 0.00090 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00058 -0.00001 -0.00105 0.00000 -0.00272 132 2S -0.00667 -0.00010 -0.00359 0.00000 -0.01063 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 -0.00004 0.00000 -0.00012 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00006 0.00000 0.00001 140 2S 0.00011 0.00012 0.00075 0.00000 0.00037 141 22 H 1S 0.00000 -0.00029 -0.00067 0.00000 -0.00024 142 2S -0.00003 -0.00434 -0.00153 0.00000 -0.00032 81 82 83 84 85 81 3PZ 0.17767 82 10 C 1S 0.00000 2.05153 83 2S 0.00000 -0.00319 0.24398 84 2PX 0.00000 0.00000 0.00000 0.26248 85 2PY 0.00000 0.00000 0.00000 0.00000 0.39634 86 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.04499 0.17016 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.13104 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.08403 90 3PZ -0.00114 0.00000 0.00000 0.00000 0.00000 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S -0.00004 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 108 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 109 13 C 1S 0.00009 0.00000 -0.00018 0.00000 -0.00005 110 2S -0.00271 -0.00017 0.00462 0.00000 0.00101 111 2PX 0.00000 0.00000 0.00000 0.00308 0.00000 112 2PY -0.00463 -0.00015 0.00270 0.00000 -0.00028 113 2PZ -0.00006 -0.00090 0.01705 0.00000 0.00397 114 3S -0.00817 0.00042 0.00680 0.00000 -0.00115 115 3PX 0.00000 0.00000 0.00000 0.00462 0.00000 116 3PY -0.01312 0.00009 -0.00084 0.00000 0.00012 117 3PZ -0.00062 -0.00080 0.01703 0.00000 -0.00142 118 14 C 1S -0.00304 0.00000 0.00000 0.00000 0.00000 119 2S 0.03378 0.00000 -0.00007 0.00000 -0.00019 120 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 121 2PY 0.01382 0.00000 -0.00014 0.00000 -0.00019 122 2PZ 0.03251 0.00000 -0.00010 0.00000 -0.00027 123 3S 0.03977 0.00006 -0.00178 0.00000 -0.00132 124 3PX 0.00000 0.00000 0.00000 -0.00134 0.00000 125 3PY 0.00737 0.00025 -0.00338 0.00000 -0.00164 126 3PZ 0.01122 0.00007 -0.00166 0.00000 0.00041 127 15 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 128 2S 0.00085 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00003 0.00000 0.00011 131 17 H 1S 0.00073 0.00000 0.00000 0.00000 0.00000 132 2S 0.00063 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00058 134 2S 0.00000 0.00014 -0.00147 0.00000 -0.00667 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00010 0.00000 -0.00005 0.00000 0.00000 140 2S 0.00096 0.00009 -0.00107 0.00000 -0.00003 141 22 H 1S -0.00320 0.00000 0.00000 0.00000 0.00000 142 2S -0.01160 0.00000 0.00006 0.00000 0.00011 86 87 88 89 90 86 2PZ 0.35753 87 3S 0.00000 0.24730 88 3PX 0.00000 0.00000 0.20739 89 3PY 0.00000 0.00000 0.00000 0.08336 90 3PZ 0.12560 0.00000 0.00000 0.00000 0.17767 91 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00002 0.00000 -0.00001 -0.00004 97 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00001 -0.00003 99 3PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00009 100 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00001 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00001 0.00000 0.00000 0.00002 105 3S 0.00000 0.00006 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 108 3PZ 0.00001 0.00021 0.00000 0.00004 0.00005 109 13 C 1S -0.00092 0.00149 0.00000 -0.00057 -0.00304 110 2S 0.01742 0.00264 0.00000 0.00625 0.03378 111 2PX 0.00000 0.00000 0.00480 0.00000 0.00000 112 2PY 0.01100 0.00704 0.00000 -0.00905 0.01382 113 2PZ 0.05027 0.01992 0.00000 0.00344 0.03251 114 3S 0.02480 -0.00368 0.00000 0.00422 0.03977 115 3PX 0.00000 0.00000 0.00257 0.00000 0.00000 116 3PY 0.00569 0.00382 0.00000 -0.01289 0.00737 117 3PZ 0.02323 0.01986 0.00000 -0.00256 0.01122 118 14 C 1S 0.00000 -0.00001 0.00000 -0.00009 0.00009 119 2S -0.00008 -0.00179 0.00000 -0.00232 -0.00271 120 2PX 0.00000 0.00000 -0.00149 0.00000 0.00000 121 2PY -0.00039 -0.00434 0.00000 -0.00385 -0.00463 122 2PZ 0.00000 -0.00086 0.00000 0.00143 -0.00006 123 3S -0.00188 -0.00714 0.00000 -0.00408 -0.00817 124 3PX 0.00000 0.00000 -0.00931 0.00000 0.00000 125 3PY -0.00421 -0.01159 0.00000 -0.00514 -0.01312 126 3PZ -0.00105 -0.00488 0.00000 0.00501 -0.00062 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00001 0.00000 0.00008 -0.00005 130 2S 0.00012 0.00030 0.00000 0.00090 0.00085 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 133 18 H 1S -0.00001 -0.00105 0.00000 -0.00272 0.00073 134 2S -0.00010 -0.00359 0.00000 -0.01063 0.00063 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S -0.00029 -0.00067 0.00000 -0.00024 -0.00320 140 2S -0.00434 -0.00153 0.00000 -0.00032 -0.01160 141 22 H 1S 0.00000 0.00006 0.00000 0.00001 0.00010 142 2S 0.00012 0.00075 0.00000 0.00037 0.00096 91 92 93 94 95 91 11 C 1S 2.05160 92 2S -0.00319 0.23891 93 2PX 0.00000 0.00000 0.26546 94 2PY 0.00000 0.00000 0.00000 0.37711 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.34980 96 3S -0.04465 0.18272 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.14040 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09342 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10898 100 12 C 1S 0.00000 -0.00059 0.00000 -0.00262 0.00000 101 2S -0.00059 0.00995 0.00000 0.03488 0.00000 102 2PX 0.00000 0.00000 0.02364 0.00000 0.00000 103 2PY -0.00262 0.03488 0.00000 0.08944 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00255 105 3S 0.00139 0.01796 0.00000 0.03432 0.00000 106 3PX 0.00000 0.00000 0.05129 0.00000 0.00000 107 3PY 0.00003 0.02296 0.00000 0.02261 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00595 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00004 0.00000 -0.00001 -0.00005 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S -0.00221 0.02913 0.00000 0.03037 0.05932 136 2S -0.00079 0.01241 0.00000 0.01328 0.02637 137 20 H 1S 0.00000 -0.00015 0.00000 -0.00040 -0.00005 138 2S 0.00021 -0.00213 0.00000 -0.00444 -0.00031 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.25375 97 3PX 0.00000 0.23341 98 3PY 0.00000 0.00000 0.08434 99 3PZ 0.00000 0.00000 0.00000 0.12361 100 12 C 1S 0.00139 0.00000 0.00003 0.00000 2.05160 101 2S 0.01796 0.00000 0.02296 0.00000 -0.00319 102 2PX 0.00000 0.05129 0.00000 0.00000 0.00000 103 2PY 0.03432 0.00000 0.02261 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 -0.00595 0.00000 105 3S 0.02033 0.00000 0.02218 0.00000 -0.04465 106 3PX 0.00000 0.11988 0.00000 0.00000 0.00000 107 3PY 0.02218 0.00000 0.00444 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 -0.02543 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S -0.00001 0.00000 0.00001 -0.00002 0.00000 128 2S 0.00008 0.00000 0.00043 -0.00041 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00002 0.00002 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 -0.00001 -0.00002 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 19 H 1S 0.04162 0.00000 0.02924 0.06025 0.00000 136 2S 0.01746 0.00000 0.01894 0.04012 0.00021 137 20 H 1S -0.00068 0.00000 -0.00051 -0.00268 -0.00221 138 2S -0.00285 0.00000 -0.00362 -0.00322 -0.00079 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2S 0.23891 102 2PX 0.00000 0.26546 103 2PY 0.00000 0.00000 0.37711 104 2PZ 0.00000 0.00000 0.00000 0.34980 105 3S 0.18272 0.00000 0.00000 0.00000 0.25375 106 3PX 0.00000 0.14040 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.09342 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.10898 0.00000 109 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 130 2S 0.00004 0.00000 -0.00001 -0.00005 0.00008 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 135 19 H 1S -0.00015 0.00000 -0.00040 -0.00005 -0.00068 136 2S -0.00213 0.00000 -0.00444 -0.00031 -0.00285 137 20 H 1S 0.02913 0.00000 0.03037 0.05932 0.04162 138 2S 0.01241 0.00000 0.01328 0.02637 0.01746 139 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PX 0.23341 107 3PY 0.00000 0.08434 108 3PZ 0.00000 0.00000 0.12361 109 13 C 1S 0.00000 0.00000 0.00000 2.05160 110 2S 0.00000 0.00000 0.00000 -0.00319 0.23891 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00000 0.00000 0.00000 -0.04465 0.18272 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00059 119 2S 0.00000 0.00000 0.00000 -0.00059 0.00995 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 -0.00262 0.03488 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00139 0.01796 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00003 0.02296 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00002 0.00002 0.00000 0.00000 129 16 H 1S 0.00000 0.00001 -0.00002 0.00000 0.00000 130 2S 0.00000 0.00043 -0.00041 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 -0.00002 0.00000 0.00004 135 19 H 1S 0.00000 -0.00051 -0.00268 0.00000 0.00000 136 2S 0.00000 -0.00362 -0.00322 0.00000 0.00000 137 20 H 1S 0.00000 0.02924 0.06025 0.00000 0.00000 138 2S 0.00000 0.01894 0.04012 0.00000 0.00000 139 21 H 1S 0.00000 0.00000 0.00000 -0.00221 0.02913 140 2S 0.00000 0.00000 0.00000 -0.00079 0.01241 141 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 142 2S 0.00000 0.00000 0.00000 0.00021 -0.00213 111 112 113 114 115 111 2PX 0.26546 112 2PY 0.00000 0.37711 113 2PZ 0.00000 0.00000 0.34980 114 3S 0.00000 0.00000 0.00000 0.25375 115 3PX 0.14040 0.00000 0.00000 0.00000 0.23341 116 3PY 0.00000 0.09342 0.00000 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.10898 0.00000 0.00000 118 14 C 1S 0.00000 -0.00262 0.00000 0.00139 0.00000 119 2S 0.00000 0.03488 0.00000 0.01796 0.00000 120 2PX 0.02364 0.00000 0.00000 0.00000 0.05129 121 2PY 0.00000 0.08944 0.00000 0.03432 0.00000 122 2PZ 0.00000 0.00000 0.00255 0.00000 0.00000 123 3S 0.00000 0.03432 0.00000 0.02033 0.00000 124 3PX 0.05129 0.00000 0.00000 0.00000 0.11988 125 3PY 0.00000 0.02261 0.00000 0.02218 0.00000 126 3PZ 0.00000 0.00000 -0.00595 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 134 2S 0.00000 -0.00001 -0.00005 0.00008 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.00000 0.03037 0.05932 0.04162 0.00000 140 2S 0.00000 0.01328 0.02637 0.01746 0.00000 141 22 H 1S 0.00000 -0.00040 -0.00005 -0.00068 0.00000 142 2S 0.00000 -0.00444 -0.00031 -0.00285 0.00000 116 117 118 119 120 116 3PY 0.08434 117 3PZ 0.00000 0.12361 118 14 C 1S 0.00003 0.00000 2.05160 119 2S 0.02296 0.00000 -0.00319 0.23891 120 2PX 0.00000 0.00000 0.00000 0.00000 0.26546 121 2PY 0.02261 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 -0.00595 0.00000 0.00000 0.00000 123 3S 0.02218 0.00000 -0.04465 0.18272 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.14040 125 3PY 0.00444 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 -0.02543 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00001 -0.00002 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00002 0.00002 0.00000 0.00004 0.00000 133 18 H 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 134 2S 0.00043 -0.00041 0.00000 0.00000 0.00000 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S 0.02924 0.06025 0.00000 -0.00015 0.00000 140 2S 0.01894 0.04012 0.00021 -0.00213 0.00000 141 22 H 1S -0.00051 -0.00268 -0.00221 0.02913 0.00000 142 2S -0.00362 -0.00322 -0.00079 0.01241 0.00000 121 122 123 124 125 121 2PY 0.37711 122 2PZ 0.00000 0.34980 123 3S 0.00000 0.00000 0.25375 124 3PX 0.00000 0.00000 0.00000 0.23341 125 3PY 0.09342 0.00000 0.00000 0.00000 0.08434 126 3PZ 0.00000 0.10898 0.00000 0.00000 0.00000 127 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 129 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 132 2S -0.00001 -0.00005 0.00008 0.00000 0.00043 133 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00002 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 21 H 1S -0.00040 -0.00005 -0.00068 0.00000 -0.00051 140 2S -0.00444 -0.00031 -0.00285 0.00000 -0.00362 141 22 H 1S 0.03037 0.05932 0.04162 0.00000 0.02924 142 2S 0.01328 0.02637 0.01746 0.00000 0.01894 126 127 128 129 130 126 3PZ 0.12361 127 15 H 1S 0.00000 0.22304 128 2S -0.00002 0.08471 0.08330 129 16 H 1S 0.00000 0.00000 0.00000 0.22304 130 2S 0.00000 0.00000 0.00000 0.08471 0.08330 131 17 H 1S -0.00002 -0.00001 -0.00028 0.00000 0.00000 132 2S -0.00041 -0.00028 -0.00047 0.00000 0.00000 133 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 134 2S 0.00002 0.00000 0.00000 -0.00028 -0.00047 135 19 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 136 2S 0.00000 0.00005 0.00043 0.00000 0.00000 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 138 2S 0.00000 0.00000 0.00000 0.00005 0.00043 139 21 H 1S -0.00268 0.00000 0.00000 0.00000 0.00000 140 2S -0.00322 0.00000 0.00000 0.00000 0.00000 141 22 H 1S 0.06025 0.00000 0.00000 0.00000 0.00000 142 2S 0.04012 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.22304 132 2S 0.08471 0.08330 133 18 H 1S 0.00000 0.00000 0.22304 134 2S 0.00000 0.00000 0.08471 0.08330 135 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.22060 136 2S 0.00000 0.00000 0.00000 0.00000 0.08096 137 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 139 21 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 140 2S 0.00000 0.00000 0.00005 0.00043 0.00000 141 22 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 142 2S 0.00005 0.00043 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.07581 137 20 H 1S -0.00010 0.22060 138 2S 0.00041 0.08096 0.07581 139 21 H 1S 0.00000 0.00000 0.00000 0.22060 140 2S 0.00000 0.00000 0.00000 0.08096 0.07581 141 22 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00010 142 2S 0.00000 0.00000 0.00000 -0.00010 0.00041 141 142 141 22 H 1S 0.22060 142 2S 0.08096 0.07581 Gross orbital populations: 1 1 1 C 1S 1.99702 2 2S 0.61340 3 2PX 0.51647 4 2PY 0.70500 5 2PZ 0.74488 6 3S 0.45785 7 3PX 0.50474 8 3PY 0.32429 9 3PZ 0.30187 10 2 C 1S 1.99702 11 2S 0.61340 12 2PX 0.51647 13 2PY 0.70500 14 2PZ 0.74488 15 3S 0.45785 16 3PX 0.50474 17 3PY 0.32429 18 3PZ 0.30187 19 3 C 1S 1.99668 20 2S 0.60307 21 2PX 0.48427 22 2PY 0.72825 23 2PZ 0.66830 24 3S 0.49569 25 3PX 0.49682 26 3PY 0.18782 27 3PZ 0.35077 28 4 C 1S 1.99668 29 2S 0.60307 30 2PX 0.48427 31 2PY 0.72825 32 2PZ 0.66830 33 3S 0.49569 34 3PX 0.49682 35 3PY 0.18782 36 3PZ 0.35077 37 5 C 1S 1.99656 38 2S 0.59525 39 2PX 0.47624 40 2PY 0.69865 41 2PZ 0.67625 42 3S 0.57987 43 3PX 0.52288 44 3PY 0.36333 45 3PZ 0.27118 46 6 C 1S 1.99656 47 2S 0.59525 48 2PX 0.47624 49 2PY 0.69865 50 2PZ 0.67625 51 3S 0.57987 52 3PX 0.52288 53 3PY 0.36333 54 3PZ 0.27118 55 7 C 1S 1.99656 56 2S 0.59525 57 2PX 0.47624 58 2PY 0.69865 59 2PZ 0.67625 60 3S 0.57987 61 3PX 0.52288 62 3PY 0.36333 63 3PZ 0.27118 64 8 C 1S 1.99656 65 2S 0.59525 66 2PX 0.47624 67 2PY 0.69865 68 2PZ 0.67625 69 3S 0.57987 70 3PX 0.52288 71 3PY 0.36333 72 3PZ 0.27118 73 9 C 1S 1.99668 74 2S 0.60307 75 2PX 0.48427 76 2PY 0.72825 77 2PZ 0.66830 78 3S 0.49569 79 3PX 0.49682 80 3PY 0.18782 81 3PZ 0.35077 82 10 C 1S 1.99668 83 2S 0.60307 84 2PX 0.48427 85 2PY 0.72825 86 2PZ 0.66830 87 3S 0.49569 88 3PX 0.49682 89 3PY 0.18782 90 3PZ 0.35077 91 11 C 1S 1.99656 92 2S 0.59611 93 2PX 0.48490 94 2PY 0.70396 95 2PZ 0.65450 96 3S 0.56968 97 3PX 0.52427 98 3PY 0.26417 99 3PZ 0.33095 100 12 C 1S 1.99656 101 2S 0.59611 102 2PX 0.48490 103 2PY 0.70396 104 2PZ 0.65450 105 3S 0.56968 106 3PX 0.52427 107 3PY 0.26417 108 3PZ 0.33095 109 13 C 1S 1.99656 110 2S 0.59611 111 2PX 0.48490 112 2PY 0.70396 113 2PZ 0.65450 114 3S 0.56968 115 3PX 0.52427 116 3PY 0.26417 117 3PZ 0.33095 118 14 C 1S 1.99656 119 2S 0.59611 120 2PX 0.48490 121 2PY 0.70396 122 2PZ 0.65450 123 3S 0.56968 124 3PX 0.52427 125 3PY 0.26417 126 3PZ 0.33095 127 15 H 1S 0.54393 128 2S 0.26068 129 16 H 1S 0.54393 130 2S 0.26068 131 17 H 1S 0.54393 132 2S 0.26068 133 18 H 1S 0.54393 134 2S 0.26068 135 19 H 1S 0.54060 136 2S 0.25503 137 20 H 1S 0.54060 138 2S 0.25503 139 21 H 1S 0.54060 140 2S 0.25503 141 22 H 1S 0.54060 142 2S 0.25503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242700 0.510767 -0.022859 -0.022859 -0.036204 -0.036204 2 C 0.510767 5.242700 0.406555 0.406555 -0.064532 -0.064532 3 C -0.022859 0.406555 4.952860 -0.036952 0.561078 0.003321 4 C -0.022859 0.406555 -0.036952 4.952860 0.003321 0.561078 5 C -0.036204 -0.064532 0.561078 0.003321 4.949058 -0.000059 6 C -0.036204 -0.064532 0.003321 0.561078 -0.000059 4.949058 7 C -0.064532 -0.036204 -0.057040 0.000532 0.467999 -0.000016 8 C -0.064532 -0.036204 0.000532 -0.057040 -0.000016 0.467999 9 C 0.406555 -0.022859 -0.025435 0.002219 -0.057040 0.000532 10 C 0.406555 -0.022859 0.002219 -0.025435 0.000532 -0.057040 11 C 0.005085 -0.088048 0.369775 -0.098609 0.005890 0.000033 12 C 0.005085 -0.088048 -0.098609 0.369775 0.000033 0.005890 13 C -0.088048 0.005085 -0.000260 0.000473 -0.000095 0.001080 14 C -0.088048 0.005085 0.000473 -0.000260 0.001080 -0.000095 15 H 0.000230 0.003769 -0.025444 -0.000164 0.377901 0.000002 16 H 0.000230 0.003769 -0.000164 -0.025444 0.000002 0.377901 17 H 0.003769 0.000230 0.002353 0.000000 -0.029327 0.000000 18 H 0.003769 0.000230 0.000000 0.002353 0.000000 -0.029327 19 H -0.000136 0.002172 -0.023268 0.002528 0.000636 -0.000048 20 H -0.000136 0.002172 0.002528 -0.023268 -0.000048 0.000636 21 H 0.002172 -0.000136 0.000002 -0.000005 0.000001 0.000007 22 H 0.002172 -0.000136 -0.000005 0.000002 0.000007 0.000001 7 8 9 10 11 12 1 C -0.064532 -0.064532 0.406555 0.406555 0.005085 0.005085 2 C -0.036204 -0.036204 -0.022859 -0.022859 -0.088048 -0.088048 3 C -0.057040 0.000532 -0.025435 0.002219 0.369775 -0.098609 4 C 0.000532 -0.057040 0.002219 -0.025435 -0.098609 0.369775 5 C 0.467999 -0.000016 -0.057040 0.000532 0.005890 0.000033 6 C -0.000016 0.467999 0.000532 -0.057040 0.000033 0.005890 7 C 4.949058 -0.000059 0.561078 0.003321 0.001080 -0.000095 8 C -0.000059 4.949058 0.003321 0.561078 -0.000095 0.001080 9 C 0.561078 0.003321 4.952860 -0.036952 0.000473 -0.000260 10 C 0.003321 0.561078 -0.036952 4.952860 -0.000260 0.000473 11 C 0.001080 -0.000095 0.000473 -0.000260 4.933356 0.641716 12 C -0.000095 0.001080 -0.000260 0.000473 0.641716 4.933356 13 C 0.000033 0.005890 -0.098609 0.369775 0.000004 -0.000002 14 C 0.005890 0.000033 0.369775 -0.098609 -0.000002 0.000004 15 H -0.029327 0.000000 0.002353 0.000000 0.000053 0.000033 16 H 0.000000 -0.029327 0.000000 0.002353 0.000033 0.000053 17 H 0.377901 0.000002 -0.025444 -0.000164 -0.000044 0.000001 18 H 0.000002 0.377901 -0.000164 -0.025444 0.000001 -0.000044 19 H 0.000007 0.000001 -0.000005 0.000002 0.375520 -0.020844 20 H 0.000001 0.000007 0.000002 -0.000005 -0.020844 0.375520 21 H -0.000048 0.000636 0.002528 -0.023268 0.000000 0.000000 22 H 0.000636 -0.000048 -0.023268 0.002528 0.000000 0.000000 13 14 15 16 17 18 1 C -0.088048 -0.088048 0.000230 0.000230 0.003769 0.003769 2 C 0.005085 0.005085 0.003769 0.003769 0.000230 0.000230 3 C -0.000260 0.000473 -0.025444 -0.000164 0.002353 0.000000 4 C 0.000473 -0.000260 -0.000164 -0.025444 0.000000 0.002353 5 C -0.000095 0.001080 0.377901 0.000002 -0.029327 0.000000 6 C 0.001080 -0.000095 0.000002 0.377901 0.000000 -0.029327 7 C 0.000033 0.005890 -0.029327 0.000000 0.377901 0.000002 8 C 0.005890 0.000033 0.000000 -0.029327 0.000002 0.377901 9 C -0.098609 0.369775 0.002353 0.000000 -0.025444 -0.000164 10 C 0.369775 -0.098609 0.000000 0.002353 -0.000164 -0.025444 11 C 0.000004 -0.000002 0.000053 0.000033 -0.000044 0.000001 12 C -0.000002 0.000004 0.000033 0.000053 0.000001 -0.000044 13 C 4.933356 0.641716 0.000001 -0.000044 0.000033 0.000053 14 C 0.641716 4.933356 -0.000044 0.000001 0.000053 0.000033 15 H 0.000001 -0.000044 0.475765 0.000000 -0.001046 0.000000 16 H -0.000044 0.000001 0.000000 0.475765 0.000000 -0.001046 17 H 0.000033 0.000053 -0.001046 0.000000 0.475765 0.000000 18 H 0.000053 0.000033 0.000000 -0.001046 0.000000 0.475765 19 H 0.000000 0.000000 0.000528 0.000000 0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000528 0.000000 0.000001 21 H 0.375520 -0.020844 0.000000 0.000001 0.000000 0.000528 22 H -0.020844 0.375520 0.000001 0.000000 0.000528 0.000000 19 20 21 22 1 C -0.000136 -0.000136 0.002172 0.002172 2 C 0.002172 0.002172 -0.000136 -0.000136 3 C -0.023268 0.002528 0.000002 -0.000005 4 C 0.002528 -0.023268 -0.000005 0.000002 5 C 0.000636 -0.000048 0.000001 0.000007 6 C -0.000048 0.000636 0.000007 0.000001 7 C 0.000007 0.000001 -0.000048 0.000636 8 C 0.000001 0.000007 0.000636 -0.000048 9 C -0.000005 0.000002 0.002528 -0.023268 10 C 0.000002 -0.000005 -0.023268 0.002528 11 C 0.375520 -0.020844 0.000000 0.000000 12 C -0.020844 0.375520 0.000000 0.000000 13 C 0.000000 0.000000 0.375520 -0.020844 14 C 0.000000 0.000000 -0.020844 0.375520 15 H 0.000528 0.000000 0.000000 0.000001 16 H 0.000000 0.000528 0.000001 0.000000 17 H 0.000001 0.000000 0.000000 0.000528 18 H 0.000000 0.000001 0.000528 0.000000 19 H 0.458331 0.000204 0.000000 0.000000 20 H 0.000204 0.458331 0.000000 0.000000 21 H 0.000000 0.000000 0.458331 0.000204 22 H 0.000000 0.000000 0.000204 0.458331 Mulliken atomic charges: 1 1 C -0.165528 2 C -0.165528 3 C -0.011661 4 C -0.011661 5 C -0.180217 6 C -0.180217 7 C -0.180217 8 C -0.180217 9 C -0.011661 10 C -0.011661 11 C -0.125118 12 C -0.125118 13 C -0.125118 14 C -0.125118 15 H 0.195389 16 H 0.195389 17 H 0.195389 18 H 0.195389 19 H 0.204371 20 H 0.204371 21 H 0.204371 22 H 0.204371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165528 2 C -0.165528 3 C -0.011661 4 C -0.011661 5 C 0.015172 6 C 0.015172 7 C 0.015172 8 C 0.015172 9 C -0.011661 10 C -0.011661 11 C 0.079253 12 C 0.079253 13 C 0.079253 14 C 0.079253 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2121.3394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.9526 YY= -67.9965 ZZ= -69.4530 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1519 YY= 6.8042 ZZ= 5.3477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.6213 YYYY= -1060.1918 ZZZZ= -1499.9133 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -238.8749 XXZZ= -329.8561 YYZZ= -423.5063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.815924571734D+02 E-N=-2.807929964870D+03 KE= 5.347170485437D+02 Symmetry AG KE= 1.512325329744D+02 Symmetry B1G KE= 1.884598698045D+00 Symmetry B2G KE= 4.190998588539D+00 Symmetry B3G KE= 1.109107963753D+02 Symmetry AU KE= 2.185226330827D+00 Symmetry B1U KE= 1.454610810975D+02 Symmetry B2U KE= 1.128870623594D+02 Symmetry B3U KE= 5.964752119754D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -11.228311 15.989114 2 (B2U)--O -11.228307 15.989618 3 (B1U)--O -11.227819 15.988541 4 (B3G)--O -11.227819 15.989483 5 (B1U)--O -11.224068 15.986470 6 (AG)--O -11.224055 15.986566 7 (B3G)--O -11.222817 15.992410 8 (B2U)--O -11.222806 15.992296 9 (B1U)--O -11.221951 15.989255 10 (B3G)--O -11.221930 15.987477 11 (AG)--O -11.221918 15.987457 12 (B2U)--O -11.221902 15.988194 13 (AG)--O -11.187430 15.978195 14 (B1U)--O -11.186101 15.985799 15 (AG)--O -1.219957 1.471818 16 (B1U)--O -1.157284 1.486518 17 (B2U)--O -1.114737 1.499398 18 (AG)--O -1.062616 1.509973 19 (AG)--O -1.000356 1.662550 20 (B3G)--O -0.998505 1.653373 21 (B1U)--O -0.961304 1.708440 22 (B2U)--O -0.880432 1.554793 23 (B1U)--O -0.849440 1.461694 24 (B3G)--O -0.788754 1.493182 25 (AG)--O -0.783463 1.472970 26 (B2U)--O -0.782371 1.217172 27 (AG)--O -0.709663 1.265189 28 (B3G)--O -0.687445 1.391417 29 (B1U)--O -0.632905 1.227297 30 (AG)--O -0.631464 1.210518 31 (B2U)--O -0.621304 1.306896 32 (B1U)--O -0.593165 1.479539 33 (B2U)--O -0.585837 1.484329 34 (B3U)--O -0.567970 0.847271 35 (AG)--O -0.564089 1.473146 36 (B1U)--O -0.551919 1.416987 37 (B3G)--O -0.534307 1.393782 38 (B2U)--O -0.493590 1.410836 39 (AG)--O -0.481369 1.608769 40 (B2G)--O -0.481279 0.914650 41 (B3G)--O -0.454976 1.554274 42 (B1G)--O -0.451435 0.942299 43 (B3U)--O -0.369216 1.033413 44 (B3U)--O -0.317703 1.101692 45 (AU)--O -0.312534 1.092613 46 (B2G)--O -0.275562 1.180849 47 (B1G)--V 0.035742 1.152009 48 (B2G)--V 0.145598 1.277162 49 (AU)--V 0.164231 1.250961 50 (B3U)--V 0.232907 1.402736 51 (AG)--V 0.255335 0.882874 52 (B1G)--V 0.270429 1.348521 53 (B2U)--V 0.275165 0.851472 54 (B1U)--V 0.280371 0.845551 55 (AG)--V 0.286039 0.869757 56 (B3G)--V 0.297444 1.021648 57 (B2U)--V 0.318148 0.987865 58 (B1U)--V 0.324600 0.960556 59 (B3G)--V 0.338380 0.902267 60 (AU)--V 0.345475 1.494366 61 (B1U)--V 0.367570 1.814635 62 (AG)--V 0.414354 1.786713 63 (B2U)--V 0.421063 1.507090 64 (B3G)--V 0.447030 1.439992 65 (B2G)--V 0.466523 1.756154 66 (B1U)--V 0.484755 1.617326 67 (B2U)--V 0.501383 1.815170 68 (AG)--V 0.509860 1.706074 69 (B3G)--V 0.545889 1.858710 70 (AG)--V 0.581530 1.530794 71 (B2U)--V 0.610265 1.987779 72 (B1U)--V 0.613751 2.062542 73 (B3G)--V 0.684689 2.477990 74 (B2U)--V 0.684747 1.925280 75 (B1U)--V 0.770609 3.081027 76 (AG)--V 0.785617 2.232938 77 (B3G)--V 0.790291 2.637717 78 (B1U)--V 0.793807 2.338444 79 (B3U)--V 0.823905 2.269203 80 (B1G)--V 0.862321 2.331853 81 (AG)--V 0.863906 2.291415 82 (B2G)--V 0.865067 2.328934 83 (B1U)--V 0.885543 2.587324 84 (B3G)--V 0.898762 2.491758 85 (B3U)--V 0.903674 2.379936 86 (AG)--V 0.907504 2.203844 87 (B2U)--V 0.908338 2.433031 88 (AU)--V 0.921310 2.480529 89 (B2U)--V 0.938624 2.595071 90 (B1U)--V 0.945621 2.296315 91 (B2U)--V 0.962923 2.387048 92 (B3U)--V 0.966602 2.454681 93 (B3G)--V 0.976491 2.880019 94 (AG)--V 0.983064 2.477272 95 (B2G)--V 0.984535 2.477259 96 (B1G)--V 0.996270 2.610963 97 (B1U)--V 1.032378 2.232480 98 (AG)--V 1.036049 2.341075 99 (B2G)--V 1.039078 2.567553 100 (AU)--V 1.046899 2.610804 101 (B1G)--V 1.065022 2.614931 102 (B3U)--V 1.102213 2.615325 103 (AU)--V 1.156563 2.639427 104 (AG)--V 1.175318 3.058527 105 (B1U)--V 1.178717 3.234342 106 (B3G)--V 1.183311 3.435714 107 (B2U)--V 1.188854 3.419446 108 (B3G)--V 1.197315 3.382559 109 (B1U)--V 1.217811 3.287384 110 (B2U)--V 1.218080 3.244905 111 (B2G)--V 1.220469 2.686331 112 (AG)--V 1.232586 2.977224 113 (B3G)--V 1.260158 2.976506 114 (B2U)--V 1.288317 2.997667 115 (AG)--V 1.302077 2.843581 116 (B1U)--V 1.304331 3.341943 117 (B3G)--V 1.348241 3.064861 118 (B1U)--V 1.387137 2.741107 119 (B3G)--V 1.413132 2.903957 120 (B2U)--V 1.422634 2.812606 121 (AG)--V 1.437289 2.941654 122 (B1U)--V 1.497296 2.531923 123 (B3G)--V 1.500164 2.657093 124 (AG)--V 1.568178 2.618378 125 (B2U)--V 1.580696 2.700841 126 (B2U)--V 1.597810 3.256921 127 (B1U)--V 1.623188 3.263107 128 (AG)--V 1.684717 2.837118 129 (B3G)--V 1.686157 2.778590 130 (B2U)--V 1.707051 2.845174 131 (B1U)--V 1.707637 2.774548 132 (B3G)--V 1.722764 3.038283 133 (B1U)--V 1.875732 3.142334 134 (AG)--V 1.878332 3.119617 135 (B2U)--V 1.911774 3.291340 136 (B3G)--V 1.942293 3.218806 137 (AG)--V 1.963805 3.219920 138 (B1U)--V 1.978777 3.347664 139 (B2U)--V 2.036560 3.032420 140 (B3G)--V 2.151787 3.257447 141 (B3G)--V 2.383176 3.546900 142 (B1U)--V 2.449239 3.360107 Total kinetic energy from orbitals= 5.347170485437D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 17:56:30 2011, MaxMem= 33554432 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-28-13-3\FOpt\RHF\4-31G\C14H8\SLI1\04-Mar-2011\0\\#p HF/4- 31G opt pop=full\\Pyracylene S0 optimised geometry with HF\\0,1\C,0.,0 .,0.6668472728\C,0.,0.,-0.6668472728\C,0.,1.1760372527,-1.4231118232\C ,0.,-1.1760372527,-1.4231118232\C,0.,2.352034875,-0.7241584096\C,0.,-2 .352034875,-0.7241584096\C,0.,2.352034875,0.7241584096\C,0.,-2.3520348 75,0.7241584096\C,0.,1.1760372527,1.4231118232\C,0.,-1.1760372527,1.42 31118232\C,0.,0.6733010309,-2.833863391\C,0.,-0.6733010309,-2.83386339 1\C,0.,-0.6733010309,2.833863391\C,0.,0.6733010309,2.833863391\H,0.,3. 3029662087,-1.2200822523\H,0.,-3.3029662087,-1.2200822523\H,0.,3.30296 62087,1.2200822523\H,0.,-3.3029662087,1.2200822523\H,0.,1.2902814543,- 3.7065612949\H,0.,-1.2902814543,-3.7065612949\H,0.,-1.2902814543,3.706 5612949\H,0.,1.2902814543,3.7065612949\\Version=EM64L-GDVRevH.01\State =1-AG\HF=-533.9981843\RMSD=1.874e-09\RMSF=7.846e-05\Dipole=0.,0.,0.\Qu adrupole=-9.0346125,5.0587371,3.9758754,0.,0.,0.\PG=D02H [C2"(C1.C1),S G(C12H8)]\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 17:56:30 2011. Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.5235683.cx1/Gau-5568.inp -scrdir=/tmp/pbs.5235683.cx1/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 5577. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. 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 Development Version, Revision H.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, 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, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 4-Mar-2011 ****************************************** %subst l510 /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras %nosave %NProcShared=8 Will use up to 8 processors via shared memory. %chk=ras14_14_MMM_24210_8P %mem=600MW ---------------------------------------------------------------------- #p cas(14,20,rasscf(2,4,2,10))/4-31G guess=(read,alter) geom=check iop (5/139=1) nosymm ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,15=1,40=1/2; 3/5=1,14=-4,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=14,18=20,96=2100204/1,5; 5/5=2,38=6,96=2100204,139=1/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 4 17:56:30 2011, MaxMem= 629145600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------------------------------------------------------------------- Pyracylene RAS(14,4+6+10)[2,2] new code single point energy shared 8P --------------------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: ras14_14_MMM_24210_8P.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0.6668472728 C,0,0.,0.,-0.6668472728 C,0,0.,1.1760372527,-1.4231118232 C,0,0.,-1.1760372527,-1.4231118232 C,0,0.,2.352034875,-0.7241584096 C,0,0.,-2.352034875,-0.7241584096 C,0,0.,2.352034875,0.7241584096 C,0,0.,-2.352034875,0.7241584096 C,0,0.,1.1760372527,1.4231118232 C,0,0.,-1.1760372527,1.4231118232 C,0,0.,0.6733010309,-2.833863391 C,0,0.,-0.6733010309,-2.833863391 C,0,0.,-0.6733010309,2.833863391 C,0,0.,0.6733010309,2.833863391 H,0,0.,3.3029662087,-1.2200822523 H,0,0.,-3.3029662087,-1.2200822523 H,0,0.,3.3029662087,1.2200822523 H,0,0.,-3.3029662087,1.2200822523 H,0,0.,1.2902814543,-3.7065612949 H,0,0.,-1.2902814543,-3.7065612949 H,0,0.,-1.2902814543,3.7065612949 H,0,0.,1.2902814543,3.7065612949 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 12 12 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 0 0 0 0 0 0 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 21 22 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Mar 4 17:56:30 2011, MaxMem= 629145600 cpu: 0.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666847 2 6 0 0.000000 0.000000 -0.666847 3 6 0 0.000000 1.176037 -1.423112 4 6 0 0.000000 -1.176037 -1.423112 5 6 0 0.000000 2.352035 -0.724158 6 6 0 0.000000 -2.352035 -0.724158 7 6 0 0.000000 2.352035 0.724158 8 6 0 0.000000 -2.352035 0.724158 9 6 0 0.000000 1.176037 1.423112 10 6 0 0.000000 -1.176037 1.423112 11 6 0 0.000000 0.673301 -2.833863 12 6 0 0.000000 -0.673301 -2.833863 13 6 0 0.000000 -0.673301 2.833863 14 6 0 0.000000 0.673301 2.833863 15 1 0 0.000000 3.302966 -1.220082 16 1 0 0.000000 -3.302966 -1.220082 17 1 0 0.000000 3.302966 1.220082 18 1 0 0.000000 -3.302966 1.220082 19 1 0 0.000000 1.290281 -3.706561 20 1 0 0.000000 -1.290281 -3.706561 21 1 0 0.000000 -1.290281 3.706561 22 1 0 0.000000 1.290281 3.706561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333695 0.000000 3 C 2.398123 1.398213 0.000000 4 C 2.398123 1.398213 2.352075 0.000000 5 C 2.732575 2.352733 1.368030 3.596641 0.000000 6 C 2.732575 2.352733 3.596641 1.368030 4.704070 7 C 2.352733 2.732575 2.448212 4.130141 1.448317 8 C 2.352733 2.732575 4.130141 2.448212 4.921981 9 C 1.398213 2.398123 2.846224 3.692322 2.448212 10 C 1.398213 2.398123 3.692322 2.846224 4.130141 11 C 3.564872 2.269205 1.497653 2.325999 2.696109 12 C 3.564872 2.269205 2.325999 1.497653 3.688294 13 C 2.269205 3.564872 4.641324 4.286558 4.670351 14 C 2.269205 3.564872 4.286558 4.641324 3.934167 15 H 3.803957 3.348978 2.136597 4.483603 1.072479 16 H 3.803957 3.348978 4.483603 2.136597 5.676705 17 H 3.348978 3.803957 3.392684 5.200764 2.164334 18 H 3.348978 3.803957 5.200764 3.392684 5.979892 19 H 4.559773 3.302225 2.286306 3.361082 3.165762 20 H 4.559773 3.302225 3.361082 2.286306 4.707568 21 H 3.302225 4.559773 5.691773 5.130945 5.735656 22 H 3.302225 4.559773 5.130945 5.691773 4.556160 6 7 8 9 10 6 C 0.000000 7 C 4.921981 0.000000 8 C 1.448317 4.704070 0.000000 9 C 4.130141 1.368030 3.596641 0.000000 10 C 2.448212 3.596641 1.368030 2.352075 0.000000 11 C 3.688294 3.934167 4.670351 4.286558 4.641324 12 C 2.696109 4.670351 3.934167 4.641324 4.286558 13 C 3.934167 3.688294 2.696109 2.325999 1.497653 14 C 4.670351 2.696109 3.688294 1.497653 2.325999 15 H 5.676705 2.164334 5.979892 3.392684 5.200764 16 H 1.072479 5.979892 2.164334 5.200764 3.392684 17 H 5.979892 1.072479 5.676705 2.136597 4.483603 18 H 2.164334 5.676705 1.072479 4.483603 2.136597 19 H 4.707568 4.556160 5.735656 5.130945 5.691773 20 H 3.165762 5.735656 4.556160 5.691773 5.130945 21 H 4.556160 4.707568 3.165762 3.361082 2.286306 22 H 5.735656 3.165762 4.707568 2.286306 3.361082 11 12 13 14 15 11 C 0.000000 12 C 1.346602 0.000000 13 C 5.825501 5.667727 0.000000 14 C 5.667727 5.825501 1.346602 0.000000 15 H 3.085357 4.291269 5.678484 4.832144 0.000000 16 H 4.291269 3.085357 4.832144 5.678484 6.605932 17 H 4.832144 5.678484 4.291269 3.085357 2.440165 18 H 5.678484 4.832144 3.085357 4.291269 7.042212 19 H 1.068769 2.148781 6.828822 6.569461 3.198981 20 H 2.148781 1.068769 6.569461 6.828822 5.223074 21 H 6.828822 6.569461 1.068769 2.148781 6.735706 22 H 6.569461 6.828822 2.148781 1.068769 5.321909 16 17 18 19 20 16 H 0.000000 17 H 7.042212 0.000000 18 H 2.440165 6.605932 0.000000 19 H 5.223074 5.321909 6.735706 0.000000 20 H 3.198981 6.735706 5.321909 2.580563 0.000000 21 H 5.321909 5.223074 3.198981 7.849439 7.413123 22 H 6.735706 3.198981 5.223074 7.413123 7.849439 21 22 21 H 0.000000 22 H 2.580563 0.000000 Symmetry turned off by external request. Stoichiometry C14H8 Framework group D2H[C2"(C.C),SG(C12H8)] Deg. of freedom 11 Full point group D2H NOp 8 Rotational constants (GHZ): 1.2497700 0.8714653 0.5134419 Leave Link 202 at Fri Mar 4 17:56:30 2011, MaxMem= 629145600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: 4-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 142 basis functions, 312 primitive gaussians, 142 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 781.5924571734 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 22 NActive= 22 NUniq= 22 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Mar 4 17:56:30 2011, MaxMem= 629145600 cpu: 0.3 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.134D-04 NBasis= 142 RedAO= F NBF= 142 NBsUse= 142 1.00D-04 NBFU= 142 Leave Link 302 at Fri Mar 4 17:56:31 2011, MaxMem= 629145600 cpu: 1.5 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 4 17:56:31 2011, MaxMem= 629145600 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: ras14_14_MMM_24210_8P.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 34 41 51 60 53 65 Leave Link 401 at Fri Mar 4 17:56:31 2011, MaxMem= 629145600 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l405.exe) In MySME. ITyp,IWrit 1 0 Total number of active electrons 14 Total number of active orbitals 20 Number of Alpha electrons 7 Number of Beta electrons 7 MRas1 MRas2 MRas3 MxHole MxElec MRas1m MRas3m 4 6 10 2 2 4 4 Number of Alpha strings 10336 Number of Beta strings 10336 Number of Configurations 1045405 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 30. Leave Link 405 at Fri Mar 4 17:56:31 2011, MaxMem= 629145600 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/shaopeng_casras/l510.exe) Enter MCSCF program. NO. OF ORBITALS =142 NO. OF CORE-ORBITALS = 39 NO. OF VALENCE-ORBITALS = 20 NO. OF VIRTUAL-ORBITALS = 83 USED ACCURACY IN CHECKING CONVERGENCE = 1.00D-08 Memory needed for Incore Integrals: 88569873 Integrals KEPT IN MEMORY IBUJAK length= 4284566 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 DiagDN has N= 500 LTot= 1530 but NE2= 249 cannot use DSYEVD. Store on disk first 2 roots ( 1) Eigenvalue -534.046572242 ( 1) 0.9567462 ( 15)-0.0953926 ( 78)-0.0823647 ( 19939) 0.0765309 ( 215)-0.0763469 ( 137)-0.0754223 ( 3)-0.0725905 ( 61) 0.0705988 ( 10)-0.0540799 ( 20097) 0.0526052 ( 1611) 0.0487255 ( 1213) 0.0468642 ( 19958)-0.0459374 ( 19962) 0.0436231 ( 46336)-0.0416055 ( 412)-0.0379568 ( 19) 0.0367951 ( 66)-0.0365588 ( 59)-0.0356546 ( 24) 0.0355293 ( 611) 0.0348499 ( 455) 0.0332523 ( 49606) 0.0307150 ( 48172) 0.0304725 ( 19941)-0.0295081 ( 21)-0.0292093 ( 6)-0.0276668 ( 106) 0.0265963 ( 19946) 0.0265144 ( 46338)-0.0262702 ( 1256)-0.0251622 ( 241) 0.0241386 ( 20020)-0.0239803 ( 20196) 0.0238152 ( 20256)-0.0232588 ( 20037)-0.0214872 ( 252)-0.0210726 ( 20516)-0.0210566 ( 48166)-0.0205801 ( 20120) 0.0198511 ( 22)-0.0194368 ( 4)-0.0187301 ( 21188)-0.0178251 ( 768746)-0.0176528 ( 19956) 0.0155004 ( 1232) 0.0150151 ( 1217)-0.0139559 ( 1851) 0.0137230 ( 51966)-0.0130450 ( 50606)-0.0129974 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -534.046572241743500 Root 2 : -533.909284098636200 DEMax= 0.00D+00 State 1 2nd order lowering -0.166181859937E-03 norm 5.64D-04 State 2 2nd order lowering -0.149346155223E-03 norm 5.35D-04 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.044242009736244 Eigenvalues at current iteration: Root 1 : -534.138256701349900 Change is -0.091684459606313 DEMax= 9.17D-02 State 1 2nd order lowering -0.202119592372E-04 norm 1.97D-04 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.013777552063986 Eigenvalues at current iteration: Root 1 : -534.146018268608600 Change is -0.007761567258740 DEMax= 7.76D-03 State 1 2nd order lowering -0.450976847152E-05 norm 9.29D-05 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.005782481259878 Eigenvalues at current iteration: Root 1 : -534.147776933679000 Change is -0.001758665070383 DEMax= 1.76D-03 State 1 2nd order lowering -0.142772873669E-05 norm 5.22D-05 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.003665735413364 Eigenvalues at current iteration: Root 1 : -534.148255698281100 Change is -0.000478764602121 DEMax= 4.79D-04 State 1 2nd order lowering -0.437496451320E-06 norm 2.89D-05 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002842562878491 Eigenvalues at current iteration: Root 1 : -534.148407967224000 Change is -0.000152268942884 DEMax= 1.52D-04 State 1 2nd order lowering -0.172202150459E-06 norm 1.81D-05 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.002200621180470 Eigenvalues at current iteration: Root 1 : -534.148466242593400 Change is -0.000058275369383 DEMax= 5.83D-05 State 1 2nd order lowering -0.676070374273E-07 norm 1.14D-05 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.001537079716579 Eigenvalues at current iteration: Root 1 : -534.148488673408700 Change is -0.000022430815307 DEMax= 2.24D-05 State 1 2nd order lowering -0.274002619756E-07 norm 7.24D-06 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.001071343020667 Eigenvalues at current iteration: Root 1 : -534.148498053115800 Change is -0.000009379707080 DEMax= 9.38D-06 State 1 2nd order lowering -0.106311266339E-07 norm 4.51D-06 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000648720285847 Eigenvalues at current iteration: Root 1 : -534.148501742982400 Change is -0.000003689866617 DEMax= 3.69D-06 State 1 2nd order lowering -0.403762611365E-08 norm 2.78D-06 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000351279924187 Eigenvalues at current iteration: Root 1 : -534.148503138943500 Change is -0.000001395961135 DEMax= 1.40D-06 State 1 2nd order lowering -0.166766697535E-08 norm 1.79D-06 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000262718514260 Eigenvalues at current iteration: Root 1 : -534.148503727449000 Change is -0.000000588505486 DEMax= 5.89D-07 State 1 2nd order lowering -0.754844982139E-09 norm 1.20D-06 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000217792468023 Eigenvalues at current iteration: Root 1 : -534.148503998217400 Change is -0.000000270768396 DEMax= 2.71D-07 State 1 2nd order lowering -0.361696012470E-09 norm 8.31D-07 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000168024162428 Eigenvalues at current iteration: Root 1 : -534.148504126020600 Change is -0.000000127803219 DEMax= 1.28D-07 State 1 2nd order lowering -0.170384684265E-09 norm 5.71D-07 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000118520281763 Eigenvalues at current iteration: Root 1 : -534.148504185306600 Change is -0.000000059285981 DEMax= 5.93D-08 State 1 2nd order lowering -0.779954764326E-10 norm 3.86D-07 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000074620143003 Eigenvalues at current iteration: Root 1 : -534.148504211417500 Change is -0.000000026110911 DEMax= 2.61D-08 State 1 2nd order lowering -0.353000093377E-10 norm 2.60D-07 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000043379735345 Eigenvalues at current iteration: Root 1 : -534.148504222779300 Change is -0.000000011361749 DEMax= 1.14D-08 State 1 2nd order lowering -0.154145858499E-10 norm 1.72D-07 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000026089544852 Eigenvalues at current iteration: Root 1 : -534.148504227875900 Change is -0.000000005096695 DEMax= 5.10D-09 State 1 2nd order lowering -0.609602748605E-11 norm 1.08D-07 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000017217165845 Eigenvalues at current iteration: Root 1 : -534.148504229896000 Change is -0.000000002020101 DEMax= 2.02D-09 State 1 2nd order lowering -0.219167246909E-11 norm 6.47D-08 Iteration 20 internal iteration 20 dimension is 22 Root 1 not converged, maximum delta is 0.000009963583736 Eigenvalues at current iteration: Root 1 : -534.148504230635700 Change is -0.000000000739647 DEMax= 7.40D-10 State 1 2nd order lowering -0.808605010732E-12 norm 3.93D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1485042306 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV -0.000004 CU -0.000033 UV -0.018437 TOTAL -534.166979 ITN= 1 MaxIt= 64 E= -534.1485042306 DE=-5.34D+02 Acc= 1.00D-08 Lan= 22 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.148504231 ( 1) 0.8892999 ( 15)-0.1004964 ( 78)-0.0962906 ( 61) 0.0882669 ( 19939) 0.0838255 ( 215)-0.0816094 ( 137)-0.0813257 ( 3)-0.0810009 ( 20097) 0.0629860 ( 21588)-0.0579363 ( 22338) 0.0551541 ( 46380)-0.0545676 ( 1213) 0.0540612 ( 10)-0.0540384 ( 412)-0.0521529 ( 184286)-0.0499686 ( 1611) 0.0491228 ( 21297)-0.0480898 ( 48209) 0.0478428 ( 19962) 0.0461584 ( 19958)-0.0448239 ( 21596) 0.0438892 ( 184297) 0.0438190 ( 455) 0.0435694 ( 20048)-0.0424167 ( 22089) 0.0412442 ( 46375) 0.0404259 ( 46336)-0.0402936 ( 3276)-0.0394999 ( 21937) 0.0394782 ( 59)-0.0392623 ( 20159)-0.0391267 ( 48807)-0.0389454 ( 186094) 0.0361719 ( 20127)-0.0358733 ( 22236)-0.0346540 ( 48390)-0.0341526 ( 48770) 0.0340632 ( 21437) 0.0340020 ( 232171)-0.0334545 ( 57566) 0.0332025 ( 3211)-0.0323095 ( 3216)-0.0319672 ( 21449)-0.0313406 ( 66)-0.0307392 ( 1256)-0.0303372 ( 2251)-0.0301619 ( 184234)-0.0297000 ( 19) 0.0295584 ( 611) 0.0294561 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.148500772350200 DEMax= 0.00D+00 State 1 2nd order lowering -0.388232086220E-04 norm 2.72D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.035478069581149 Eigenvalues at current iteration: Root 1 : -534.169720922123800 Change is -0.021220149773626 DEMax= 2.12D-02 State 1 2nd order lowering -0.520641000543E-05 norm 9.98D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.010273537904630 Eigenvalues at current iteration: Root 1 : -534.172011731662900 Change is -0.002290809539090 DEMax= 2.29D-03 State 1 2nd order lowering -0.112472271906E-05 norm 4.64D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.005585165352255 Eigenvalues at current iteration: Root 1 : -534.172461077012300 Change is -0.000449345349352 DEMax= 4.49D-04 State 1 2nd order lowering -0.338648094366E-06 norm 2.54D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.003089018002764 Eigenvalues at current iteration: Root 1 : -534.172586324677400 Change is -0.000125247665096 DEMax= 1.25D-04 State 1 2nd order lowering -0.123834561343E-06 norm 1.54D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.001495742920041 Eigenvalues at current iteration: Root 1 : -534.172627582831200 Change is -0.000041258153828 DEMax= 4.13D-05 State 1 2nd order lowering -0.435350959789E-07 norm 9.12D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000782199741702 Eigenvalues at current iteration: Root 1 : -534.172641237017300 Change is -0.000013654186091 DEMax= 1.37D-05 State 1 2nd order lowering -0.155132763685E-07 norm 5.45D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000555567498541 Eigenvalues at current iteration: Root 1 : -534.172646164059500 Change is -0.000004927042255 DEMax= 4.93D-06 State 1 2nd order lowering -0.618188771917E-08 norm 3.44D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000382860111201 Eigenvalues at current iteration: Root 1 : -534.172648209920000 Change is -0.000002045860469 DEMax= 2.05D-06 State 1 2nd order lowering -0.255055528363E-08 norm 2.21D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000290194061339 Eigenvalues at current iteration: Root 1 : -534.172649042018000 Change is -0.000000832097953 DEMax= 8.32D-07 State 1 2nd order lowering -0.987250168822E-09 norm 1.37D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000204944204255 Eigenvalues at current iteration: Root 1 : -534.172649371217900 Change is -0.000000329199906 DEMax= 3.29D-07 State 1 2nd order lowering -0.406795886063E-09 norm 8.82D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000140351199212 Eigenvalues at current iteration: Root 1 : -534.172649513003200 Change is -0.000000141785335 DEMax= 1.42D-07 State 1 2nd order lowering -0.181765570475E-09 norm 5.89D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000088275185384 Eigenvalues at current iteration: Root 1 : -534.172649577872000 Change is -0.000000064868800 DEMax= 6.49D-08 State 1 2nd order lowering -0.829502880246E-10 norm 3.98D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000064569093964 Eigenvalues at current iteration: Root 1 : -534.172649607542800 Change is -0.000000029670787 DEMax= 2.97D-08 State 1 2nd order lowering -0.392328971592E-10 norm 2.74D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000047252932459 Eigenvalues at current iteration: Root 1 : -534.172649621574600 Change is -0.000000014031798 DEMax= 1.40D-08 State 1 2nd order lowering -0.191916122919E-10 norm 1.92D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000032794332088 Eigenvalues at current iteration: Root 1 : -534.172649628293500 Change is -0.000000006718892 DEMax= 6.72D-09 State 1 2nd order lowering -0.896806695101E-11 norm 1.31D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000020035003020 Eigenvalues at current iteration: Root 1 : -534.172649631287200 Change is -0.000000002993715 DEMax= 2.99D-09 State 1 2nd order lowering -0.389583576848E-11 norm 8.63D-08 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000011252763134 Eigenvalues at current iteration: Root 1 : -534.172649632572600 Change is -0.000000001285457 DEMax= 1.29D-09 State 1 2nd order lowering -0.156867221081E-11 norm 5.48D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1726496326 Full Convergence on CI vector ITN= 2 MaxIt= 64 E= -534.1726496326 DE=-2.41D-02 Acc= 1.00D-08 Lan= 18 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.172649633 ( 1) 0.8745886 ( 15)-0.1039558 ( 61) 0.0971382 ( 3)-0.0860409 ( 78)-0.0849666 ( 215)-0.0823204 ( 59)-0.0758535 ( 137)-0.0747793 ( 19939) 0.0646482 ( 22338) 0.0628363 ( 10)-0.0604558 ( 48209) 0.0603916 ( 21588)-0.0600369 ( 20097) 0.0566519 ( 412)-0.0558609 ( 21297)-0.0524004 ( 1213) 0.0509674 ( 184286)-0.0505906 ( 20027)-0.0493882 ( 46380)-0.0492254 ( 21596) 0.0492128 ( 20048)-0.0476174 ( 19962) 0.0466741 ( 66)-0.0464694 ( 19958)-0.0460355 ( 80)-0.0459667 ( 455) 0.0451496 ( 21937) 0.0442570 ( 20159)-0.0417266 ( 20127)-0.0416803 ( 3276)-0.0415353 ( 184297) 0.0413188 ( 1611) 0.0409166 ( 48807)-0.0407017 ( 48770) 0.0401307 ( 22089) 0.0400586 ( 46375) 0.0378067 ( 232171)-0.0373325 ( 48390)-0.0371222 ( 186094) 0.0366950 ( 21137) 0.0364245 ( 3216)-0.0356066 ( 22236)-0.0348805 ( 184234)-0.0348123 ( 21449)-0.0341150 ( 252)-0.0335290 ( 46402) 0.0324267 ( 91)-0.0320435 ( 48397) 0.0317319 ( 21437) 0.0314856 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.173291089182600 DEMax= 0.00D+00 State 1 2nd order lowering -0.234906639254E-05 norm 6.70D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.005287514764033 Eigenvalues at current iteration: Root 1 : -534.174514817130900 Change is -0.001223727948286 DEMax= 1.22D-03 State 1 2nd order lowering -0.208893504924E-06 norm 2.00D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001991991859328 Eigenvalues at current iteration: Root 1 : -534.174611499329900 Change is -0.000096682199000 DEMax= 9.67D-05 State 1 2nd order lowering -0.386859453269E-07 norm 8.60D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000927559024433 Eigenvalues at current iteration: Root 1 : -534.174627442483100 Change is -0.000015943153244 DEMax= 1.59D-05 State 1 2nd order lowering -0.114530566903E-07 norm 4.68D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000451702219904 Eigenvalues at current iteration: Root 1 : -534.174631603347600 Change is -0.000004160864478 DEMax= 4.16D-06 State 1 2nd order lowering -0.405076597820E-08 norm 2.78D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000279235170772 Eigenvalues at current iteration: Root 1 : -534.174632939674400 Change is -0.000001336326818 DEMax= 1.34D-06 State 1 2nd order lowering -0.158708855694E-08 norm 1.74D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000181817068949 Eigenvalues at current iteration: Root 1 : -534.174633422196700 Change is -0.000000482522296 DEMax= 4.83D-07 State 1 2nd order lowering -0.657444917958E-09 norm 1.12D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000121559326513 Eigenvalues at current iteration: Root 1 : -534.174633621367500 Change is -0.000000199170813 DEMax= 1.99D-07 State 1 2nd order lowering -0.258721991835E-09 norm 7.03D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000071361002477 Eigenvalues at current iteration: Root 1 : -534.174633702149300 Change is -0.000000080781774 DEMax= 8.08D-08 State 1 2nd order lowering -0.930303866224E-10 norm 4.22D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000041463012408 Eigenvalues at current iteration: Root 1 : -534.174633730978000 Change is -0.000000028828708 DEMax= 2.88D-08 State 1 2nd order lowering -0.304791766084E-10 norm 2.41D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000029461198427 Eigenvalues at current iteration: Root 1 : -534.174633740476600 Change is -0.000000009498535 DEMax= 9.50D-09 State 1 2nd order lowering -0.977586080191E-11 norm 1.37D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000018401104481 Eigenvalues at current iteration: Root 1 : -534.174633743523100 Change is -0.000000003046580 DEMax= 3.05D-09 State 1 2nd order lowering -0.347285365763E-11 norm 8.15D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000011102407620 Eigenvalues at current iteration: Root 1 : -534.174633744606600 Change is -0.000000001083436 DEMax= 1.08D-09 State 1 2nd order lowering -0.143225116975E-11 norm 5.23D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1746337446 Full Convergence on CI vector ITN= 3 MaxIt= 64 E= -534.1746337446 DE=-1.98D-03 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174633745 ( 1) 0.8753175 ( 15)-0.1016555 ( 61) 0.0944737 ( 3)-0.0857974 ( 59)-0.0809688 ( 215)-0.0796022 ( 78)-0.0780083 ( 137)-0.0698627 ( 10)-0.0633280 ( 22338) 0.0623196 ( 19939) 0.0612903 ( 48209) 0.0605551 ( 21588)-0.0591811 ( 20097) 0.0558272 ( 20027)-0.0546639 ( 412)-0.0533054 ( 21297)-0.0529209 ( 80)-0.0523588 ( 21596) 0.0506257 ( 66)-0.0490629 ( 455) 0.0479502 ( 46380)-0.0475258 ( 1213) 0.0472527 ( 184286)-0.0469272 ( 20048)-0.0462411 ( 19958)-0.0457017 ( 19962) 0.0449784 ( 21937) 0.0447026 ( 48770) 0.0423742 ( 3276)-0.0415317 ( 20159)-0.0412114 ( 20127)-0.0411521 ( 48807)-0.0401429 ( 21137) 0.0386495 ( 22089) 0.0384303 ( 48390)-0.0373888 ( 184297) 0.0369708 ( 1611) 0.0369098 ( 46375) 0.0363214 ( 91)-0.0356303 ( 252)-0.0356175 ( 3216)-0.0355659 ( 22236)-0.0347998 ( 20108) 0.0344787 ( 232171)-0.0343680 ( 20416)-0.0339266 ( 21449)-0.0333953 ( 186094) 0.0331168 ( 48397) 0.0329394 ( 46402) 0.0323172 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174585756554200 DEMax= 0.00D+00 State 1 2nd order lowering -0.519970090309E-06 norm 3.15D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002854752943266 Eigenvalues at current iteration: Root 1 : -534.174864881857600 Change is -0.000279125303450 DEMax= 2.79D-04 State 1 2nd order lowering -0.481464809159E-07 norm 9.59D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000984062070106 Eigenvalues at current iteration: Root 1 : -534.174887039350900 Change is -0.000022157493277 DEMax= 2.22D-05 State 1 2nd order lowering -0.847674556300E-08 norm 4.03D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000445106590748 Eigenvalues at current iteration: Root 1 : -534.174890478528000 Change is -0.000003439177135 DEMax= 3.44D-06 State 1 2nd order lowering -0.255838378327E-08 norm 2.21D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000203023318314 Eigenvalues at current iteration: Root 1 : -534.174891341943000 Change is -0.000000863414925 DEMax= 8.63D-07 State 1 2nd order lowering -0.997760804992E-09 norm 1.38D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000131886555130 Eigenvalues at current iteration: Root 1 : -534.174891625711100 Change is -0.000000283768145 DEMax= 2.84D-07 State 1 2nd order lowering -0.396625735540E-09 norm 8.71D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000103550953105 Eigenvalues at current iteration: Root 1 : -534.174891742837600 Change is -0.000000117126547 DEMax= 1.17D-07 State 1 2nd order lowering -0.152003709424E-09 norm 5.39D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000076870744976 Eigenvalues at current iteration: Root 1 : -534.174891793174900 Change is -0.000000050337235 DEMax= 5.03D-08 State 1 2nd order lowering -0.638647546161E-10 norm 3.49D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000048625256149 Eigenvalues at current iteration: Root 1 : -534.174891814576100 Change is -0.000000021401206 DEMax= 2.14D-08 State 1 2nd order lowering -0.246650354114E-10 norm 2.17D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000023575040734 Eigenvalues at current iteration: Root 1 : -534.174891822550600 Change is -0.000000007974563 DEMax= 7.97D-09 State 1 2nd order lowering -0.917479556785E-11 norm 1.32D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000014878121911 Eigenvalues at current iteration: Root 1 : -534.174891825368300 Change is -0.000000002817615 DEMax= 2.82D-09 State 1 2nd order lowering -0.367202859730E-11 norm 8.38D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000010400227393 Eigenvalues at current iteration: Root 1 : -534.174891826494000 Change is -0.000000001125727 DEMax= 1.13D-09 State 1 2nd order lowering -0.154343552595E-11 norm 5.43D-08 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000009114935045 Eigenvalues at current iteration: Root 1 : -534.174891827004100 Change is -0.000000000510113 DEMax= 5.10D-10 State 1 2nd order lowering -0.697804609248E-12 norm 3.65D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1748918270 Full Convergence on CI vector ITN= 4 MaxIt= 64 E= -534.1748918270 DE=-2.58D-04 Acc= 1.00D-08 Lan= 13 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174891827 ( 1) 0.8756733 ( 15)-0.1007977 ( 61) 0.0927802 ( 3)-0.0856047 ( 59)-0.0837029 ( 215)-0.0784243 ( 78)-0.0739231 ( 137)-0.0673816 ( 10)-0.0645882 ( 22338) 0.0615523 ( 48209) 0.0602906 ( 19939) 0.0588372 ( 21588)-0.0586938 ( 20027)-0.0572110 ( 80)-0.0556236 ( 20097) 0.0546888 ( 21297)-0.0531240 ( 412)-0.0521614 ( 21596) 0.0511972 ( 66)-0.0505113 ( 455) 0.0487973 ( 46380)-0.0459488 ( 19958)-0.0453725 ( 20048)-0.0453724 ( 1213) 0.0452777 ( 21937) 0.0444959 ( 19962) 0.0442853 ( 184286)-0.0442581 ( 48770) 0.0433313 ( 3276)-0.0414856 ( 20159)-0.0408780 ( 20127)-0.0406554 ( 48807)-0.0397739 ( 21137) 0.0392210 ( 91)-0.0378218 ( 48390)-0.0374967 ( 22089) 0.0370010 ( 252)-0.0367214 ( 20416)-0.0367151 ( 20108) 0.0358442 ( 3216)-0.0356340 ( 46375) 0.0352615 ( 1611) 0.0349679 ( 184297) 0.0347273 ( 22236)-0.0343299 ( 48397) 0.0331267 ( 21449)-0.0331092 ( 48216) 0.0328628 ( 232171)-0.0327316 ( 1217)-0.0320070 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174838098405100 DEMax= 0.00D+00 State 1 2nd order lowering -0.163728492442E-06 norm 1.77D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001673331982649 Eigenvalues at current iteration: Root 1 : -534.174926023685100 Change is -0.000087925280013 DEMax= 8.79D-05 State 1 2nd order lowering -0.150907511720E-07 norm 5.37D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000542194669290 Eigenvalues at current iteration: Root 1 : -534.174932952448900 Change is -0.000006928763810 DEMax= 6.93D-06 State 1 2nd order lowering -0.264742453273E-08 norm 2.25D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000244266736775 Eigenvalues at current iteration: Root 1 : -534.174934017820300 Change is -0.000001065371407 DEMax= 1.07D-06 State 1 2nd order lowering -0.798898082219E-09 norm 1.24D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000109253097260 Eigenvalues at current iteration: Root 1 : -534.174934278628500 Change is -0.000000260808179 DEMax= 2.61D-07 State 1 2nd order lowering -0.310811737302E-09 norm 7.71D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000072499946280 Eigenvalues at current iteration: Root 1 : -534.174934364375600 Change is -0.000000085747160 DEMax= 8.57D-08 State 1 2nd order lowering -0.116607674151E-09 norm 4.72D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000058328400169 Eigenvalues at current iteration: Root 1 : -534.174934399369100 Change is -0.000000034993491 DEMax= 3.50D-08 State 1 2nd order lowering -0.436477698164E-10 norm 2.89D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000042756364448 Eigenvalues at current iteration: Root 1 : -534.174934413772600 Change is -0.000000014403440 DEMax= 1.44D-08 State 1 2nd order lowering -0.194645550248E-10 norm 1.93D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000028206358940 Eigenvalues at current iteration: Root 1 : -534.174934420124700 Change is -0.000000006352138 DEMax= 6.35D-09 State 1 2nd order lowering -0.782404443745E-11 norm 1.22D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000015012533532 Eigenvalues at current iteration: Root 1 : -534.174934422707900 Change is -0.000000002583192 DEMax= 2.58D-09 State 1 2nd order lowering -0.297523123413E-11 norm 7.54D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000009497476605 Eigenvalues at current iteration: Root 1 : -534.174934423659900 Change is -0.000000000952014 DEMax= 9.52D-10 State 1 2nd order lowering -0.126580867773E-11 norm 4.92D-08 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000007103129865 Eigenvalues at current iteration: Root 1 : -534.174934424050500 Change is -0.000000000390628 DEMax= 3.91D-10 State 1 2nd order lowering -0.566415304748E-12 norm 3.29D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749344241 Full Convergence on CI vector ITN= 5 MaxIt= 64 E= -534.1749344241 DE=-4.26D-05 Acc= 1.00D-08 Lan= 12 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174934424 ( 1) 0.8757956 ( 15)-0.1002999 ( 61) 0.0917156 ( 3)-0.0856536 ( 59)-0.0853288 ( 215)-0.0778782 ( 78)-0.0715001 ( 137)-0.0659692 ( 10)-0.0652487 ( 22338) 0.0609720 ( 48209) 0.0600023 ( 20027)-0.0584912 ( 21588)-0.0584846 ( 80)-0.0574997 ( 19939) 0.0573836 ( 20097) 0.0539515 ( 21297)-0.0532167 ( 412)-0.0515678 ( 21596) 0.0514221 ( 66)-0.0513672 ( 455) 0.0492862 ( 19958)-0.0452024 ( 46380)-0.0449639 ( 20048)-0.0448355 ( 21937) 0.0442752 ( 1213) 0.0441606 ( 19962) 0.0438915 ( 48770) 0.0437427 ( 184286)-0.0426214 ( 3276)-0.0414670 ( 20159)-0.0407236 ( 20127)-0.0403265 ( 48807)-0.0396033 ( 21137) 0.0395057 ( 91)-0.0391575 ( 20416)-0.0382899 ( 48390)-0.0375402 ( 252)-0.0372481 ( 20108) 0.0365297 ( 22089) 0.0360971 ( 3216)-0.0356246 ( 46375) 0.0346785 ( 48216) 0.0341917 ( 22236)-0.0339267 ( 1611) 0.0339243 ( 184297) 0.0334686 ( 48397) 0.0331274 ( 21449)-0.0329391 ( 1217)-0.0322204 ( 68678)-0.0319249 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174910898667600 DEMax= 0.00D+00 State 1 2nd order lowering -0.587434675659E-07 norm 1.06D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001024459418234 Eigenvalues at current iteration: Root 1 : -534.174942463868100 Change is -0.000031565200516 DEMax= 3.16D-05 State 1 2nd order lowering -0.541538882992E-08 norm 3.22D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000321290787484 Eigenvalues at current iteration: Root 1 : -534.174944948736700 Change is -0.000002484868560 DEMax= 2.48D-06 State 1 2nd order lowering -0.961631698714E-09 norm 1.36D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000142718579754 Eigenvalues at current iteration: Root 1 : -534.174945328185200 Change is -0.000000379448579 DEMax= 3.79D-07 State 1 2nd order lowering -0.315977536053E-09 norm 7.77D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000061562854191 Eigenvalues at current iteration: Root 1 : -534.174945420488100 Change is -0.000000092302912 DEMax= 9.23D-08 State 1 2nd order lowering -0.132701448857E-09 norm 5.04D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000043848083032 Eigenvalues at current iteration: Root 1 : -534.174945455203200 Change is -0.000000034715072 DEMax= 3.47D-08 State 1 2nd order lowering -0.450152377045E-10 norm 2.93D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000037203339187 Eigenvalues at current iteration: Root 1 : -534.174945469552800 Change is -0.000000014349553 DEMax= 1.43D-08 State 1 2nd order lowering -0.152885991010E-10 norm 1.71D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000027770198923 Eigenvalues at current iteration: Root 1 : -534.174945475254400 Change is -0.000000005701622 DEMax= 5.70D-09 State 1 2nd order lowering -0.663397495712E-11 norm 1.13D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000016547467172 Eigenvalues at current iteration: Root 1 : -534.174945477503700 Change is -0.000000002249294 DEMax= 2.25D-09 State 1 2nd order lowering -0.322931678945E-11 norm 7.86D-08 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000008556391457 Eigenvalues at current iteration: Root 1 : -534.174945478434000 Change is -0.000000000930299 DEMax= 9.30D-10 State 1 2nd order lowering -0.132898525184E-11 norm 5.04D-08 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000006752859129 Eigenvalues at current iteration: Root 1 : -534.174945478856100 Change is -0.000000000422119 DEMax= 4.22D-10 State 1 2nd order lowering -0.510412492226E-12 norm 3.12D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749454789 Full Convergence on CI vector ITN= 6 MaxIt= 64 E= -534.1749454789 DE=-1.11D-05 Acc= 1.00D-08 Lan= 11 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174945479 ( 1) 0.8758347 ( 15)-0.1000112 ( 61) 0.0910384 ( 59)-0.0863357 ( 3)-0.0857488 ( 215)-0.0775992 ( 78)-0.0700091 ( 10)-0.0656370 ( 137)-0.0651225 ( 22338) 0.0605753 ( 48209) 0.0597851 ( 20027)-0.0592067 ( 80)-0.0586361 ( 21588)-0.0583855 ( 19939) 0.0564938 ( 20097) 0.0534842 ( 21297)-0.0532727 ( 66)-0.0518879 ( 21596) 0.0515293 ( 412)-0.0512358 ( 455) 0.0495865 ( 19958)-0.0451046 ( 20048)-0.0444883 ( 46380)-0.0443451 ( 21937) 0.0441079 ( 48770) 0.0439518 ( 19962) 0.0436489 ( 1213) 0.0434897 ( 184286)-0.0415946 ( 3276)-0.0414605 ( 20159)-0.0406502 ( 20127)-0.0401050 ( 91)-0.0399876 ( 21137) 0.0396500 ( 48807)-0.0395154 ( 20416)-0.0392400 ( 48390)-0.0375647 ( 252)-0.0375321 ( 20108) 0.0369171 ( 3216)-0.0356032 ( 22089) 0.0355296 ( 48216) 0.0349593 ( 46375) 0.0343314 ( 22236)-0.0336413 ( 1611) 0.0333174 ( 48397) 0.0330903 ( 21449)-0.0328395 ( 184297) 0.0327173 ( 21188) 0.0325784 ( 19941) 0.0323724 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174936848268800 DEMax= 0.00D+00 State 1 2nd order lowering -0.225312816281E-07 norm 6.56D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000642616237609 Eigenvalues at current iteration: Root 1 : -534.174948962681000 Change is -0.000012114412243 DEMax= 1.21D-05 State 1 2nd order lowering -0.207822432489E-08 norm 1.99D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000196898666180 Eigenvalues at current iteration: Root 1 : -534.174949914573600 Change is -0.000000951892616 DEMax= 9.52D-07 State 1 2nd order lowering -0.371534949070E-09 norm 8.43D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000086275050459 Eigenvalues at current iteration: Root 1 : -534.174950058656200 Change is -0.000000144082605 DEMax= 1.44D-07 State 1 2nd order lowering -0.127760825208E-09 norm 4.94D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000037782851857 Eigenvalues at current iteration: Root 1 : -534.174950094703900 Change is -0.000000036047709 DEMax= 3.60D-08 State 1 2nd order lowering -0.506231302626E-10 norm 3.11D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000028269422123 Eigenvalues at current iteration: Root 1 : -534.174950108791900 Change is -0.000000014087959 DEMax= 1.41D-08 State 1 2nd order lowering -0.176262127145E-10 norm 1.84D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000021646655469 Eigenvalues at current iteration: Root 1 : -534.174950114098500 Change is -0.000000005306561 DEMax= 5.31D-09 State 1 2nd order lowering -0.674522889577E-11 norm 1.14D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000017196738771 Eigenvalues at current iteration: Root 1 : -534.174950116441100 Change is -0.000000002342631 DEMax= 2.34D-09 State 1 2nd order lowering -0.281501740915E-11 norm 7.34D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000011347669442 Eigenvalues at current iteration: Root 1 : -534.174950117462300 Change is -0.000000001021249 DEMax= 1.02D-09 State 1 2nd order lowering -0.134874353523E-11 norm 5.08D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749501175 Full Convergence on CI vector ITN= 7 MaxIt= 64 E= -534.1749501175 DE=-4.64D-06 Acc= 1.00D-08 Lan= 9 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174950117 ( 1) 0.8758482 ( 15)-0.0998429 ( 61) 0.0906026 ( 59)-0.0869679 ( 3)-0.0858334 ( 215)-0.0774468 ( 78)-0.0690689 ( 10)-0.0658712 ( 137)-0.0646008 ( 22338) 0.0603092 ( 48209) 0.0596319 ( 20027)-0.0596304 ( 80)-0.0593380 ( 21588)-0.0583364 ( 19939) 0.0559357 ( 21297)-0.0533099 ( 20097) 0.0531859 ( 66)-0.0522038 ( 21596) 0.0515848 ( 412)-0.0510433 ( 455) 0.0497786 ( 19958)-0.0450420 ( 20048)-0.0442598 ( 48770) 0.0440647 ( 21937) 0.0439913 ( 46380)-0.0439508 ( 19962) 0.0434951 ( 1213) 0.0430760 ( 3276)-0.0414577 ( 184286)-0.0409410 ( 20159)-0.0406186 ( 91)-0.0405110 ( 20127)-0.0399544 ( 20416)-0.0398321 ( 21137) 0.0397248 ( 48807)-0.0394689 ( 252)-0.0376919 ( 48390)-0.0375804 ( 20108) 0.0371511 ( 3216)-0.0355824 ( 48216) 0.0354227 ( 22089) 0.0351691 ( 46375) 0.0341203 ( 22236)-0.0334458 ( 19941) 0.0332372 ( 21188) 0.0330631 ( 48397) 0.0330532 ( 1611) 0.0329504 ( 21449)-0.0327810 ( 184352) 0.0326114 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174947385695900 DEMax= 0.00D+00 State 1 2nd order lowering -0.896577752525E-08 norm 4.14D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000406931011895 Eigenvalues at current iteration: Root 1 : -534.174952206851000 Change is -0.000004821155130 DEMax= 4.82D-06 State 1 2nd order lowering -0.832490518146E-09 norm 1.26D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000120768361486 Eigenvalues at current iteration: Root 1 : -534.174952582090600 Change is -0.000000375239551 DEMax= 3.75D-07 State 1 2nd order lowering -0.174807274857E-09 norm 5.78D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000044703043552 Eigenvalues at current iteration: Root 1 : -534.174952634749300 Change is -0.000000052658720 DEMax= 5.27D-08 State 1 2nd order lowering -0.834770336102E-10 norm 3.99D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000029291900174 Eigenvalues at current iteration: Root 1 : -534.174952655588800 Change is -0.000000020839479 DEMax= 2.08D-08 State 1 2nd order lowering -0.241037256705E-10 norm 2.15D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000021090851679 Eigenvalues at current iteration: Root 1 : -534.174952663398700 Change is -0.000000007809945 DEMax= 7.81D-09 State 1 2nd order lowering -0.819075950141E-11 norm 1.25D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000015919727849 Eigenvalues at current iteration: Root 1 : -534.174952666150800 Change is -0.000000002752131 DEMax= 2.75D-09 State 1 2nd order lowering -0.336329448739E-11 norm 8.02D-08 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000010702828199 Eigenvalues at current iteration: Root 1 : -534.174952667205700 Change is -0.000000001054900 DEMax= 1.05D-09 State 1 2nd order lowering -0.168794433965E-11 norm 5.68D-08 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000008120996784 Eigenvalues at current iteration: Root 1 : -534.174952667759600 Change is -0.000000000553882 DEMax= 5.54D-10 State 1 2nd order lowering -0.731688771943E-12 norm 3.74D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749526678 Full Convergence on CI vector ITN= 8 MaxIt= 64 E= -534.1749526678 DE=-2.55D-06 Acc= 1.00D-08 Lan= 9 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174952668 ( 1) 0.8758522 ( 15)-0.0997352 ( 61) 0.0903216 ( 59)-0.0873718 ( 3)-0.0858979 ( 215)-0.0773594 ( 78)-0.0684717 ( 10)-0.0660192 ( 137)-0.0642713 ( 22338) 0.0601337 ( 20027)-0.0598909 ( 80)-0.0597849 ( 48209) 0.0595287 ( 21588)-0.0583100 ( 19939) 0.0555800 ( 21297)-0.0533344 ( 20097) 0.0529916 ( 66)-0.0524088 ( 21596) 0.0516156 ( 412)-0.0509261 ( 455) 0.0498982 ( 19958)-0.0450063 ( 48770) 0.0441300 ( 20048)-0.0441096 ( 21937) 0.0439131 ( 46380)-0.0436989 ( 19962) 0.0433942 ( 1213) 0.0428151 ( 3276)-0.0414578 ( 91)-0.0408428 ( 20159)-0.0406036 ( 184286)-0.0405215 ( 20416)-0.0402069 ( 20127)-0.0398531 ( 21137) 0.0397653 ( 48807)-0.0394420 ( 252)-0.0377845 ( 48390)-0.0375909 ( 20108) 0.0372966 ( 48216) 0.0357094 ( 3216)-0.0355667 ( 22089) 0.0349397 ( 46375) 0.0339872 ( 19941) 0.0337759 ( 21188) 0.0333626 ( 22236)-0.0333158 ( 48397) 0.0330236 ( 184352) 0.0328354 ( 21449)-0.0327447 ( 1611) 0.0327213 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174952032715400 DEMax= 0.00D+00 State 1 2nd order lowering -0.370648491127E-08 norm 2.66D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000263121531734 Eigenvalues at current iteration: Root 1 : -534.174954026699400 Change is -0.000001993984029 DEMax= 1.99D-06 State 1 2nd order lowering -0.344396339004E-09 norm 8.11D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000077201830033 Eigenvalues at current iteration: Root 1 : -534.174954182065000 Change is -0.000000155365569 DEMax= 1.55D-07 State 1 2nd order lowering -0.722093467665E-10 norm 3.72D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000028318287846 Eigenvalues at current iteration: Root 1 : -534.174954203680200 Change is -0.000000021615165 DEMax= 2.16D-08 State 1 2nd order lowering -0.343159543163E-10 norm 2.56D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000019159270848 Eigenvalues at current iteration: Root 1 : -534.174954212481100 Change is -0.000000008800953 DEMax= 8.80D-09 State 1 2nd order lowering -0.982958182403E-11 norm 1.37D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000013094516446 Eigenvalues at current iteration: Root 1 : -534.174954215598100 Change is -0.000000003116952 DEMax= 3.12D-09 State 1 2nd order lowering -0.353206879092E-11 norm 8.22D-08 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000010376112310 Eigenvalues at current iteration: Root 1 : -534.174954216780100 Change is -0.000000001182002 DEMax= 1.18D-09 State 1 2nd order lowering -0.131461753982E-11 norm 5.01D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749542168 Full Convergence on CI vector ITN= 9 MaxIt= 64 E= -534.1749542168 DE=-1.55D-06 Acc= 1.00D-08 Lan= 7 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174954217 ( 1) 0.8758536 ( 15)-0.0996726 ( 61) 0.0901398 ( 59)-0.0876284 ( 3)-0.0859417 ( 215)-0.0773076 ( 78)-0.0680845 ( 10)-0.0661107 ( 137)-0.0640621 ( 80)-0.0600646 ( 20027)-0.0600557 ( 22338) 0.0600150 ( 48209) 0.0594576 ( 21588)-0.0582960 ( 19939) 0.0553504 ( 21297)-0.0533516 ( 20097) 0.0528665 ( 66)-0.0525293 ( 21596) 0.0516336 ( 412)-0.0508551 ( 455) 0.0499764 ( 19958)-0.0449799 ( 48770) 0.0441680 ( 20048)-0.0440112 ( 21937) 0.0438612 ( 46380)-0.0435346 ( 19962) 0.0433307 ( 1213) 0.0426490 ( 3276)-0.0414573 ( 91)-0.0410585 ( 20159)-0.0405976 ( 20416)-0.0404485 ( 184286)-0.0402481 ( 21137) 0.0397881 ( 20127)-0.0397852 ( 48807)-0.0394267 ( 252)-0.0378410 ( 48390)-0.0375986 ( 20108) 0.0373889 ( 48216) 0.0358924 ( 3216)-0.0355551 ( 22089) 0.0347913 ( 19941) 0.0341217 ( 46375) 0.0339041 ( 21188) 0.0335503 ( 22236)-0.0332283 ( 48397) 0.0330022 ( 184352) 0.0329789 ( 263)-0.0327750 ( 21449)-0.0327217 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174954292126500 DEMax= 0.00D+00 State 1 2nd order lowering -0.153849053146E-08 norm 1.72D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000168160640273 Eigenvalues at current iteration: Root 1 : -534.174955118345800 Change is -0.000000826219321 DEMax= 8.26D-07 State 1 2nd order lowering -0.147308595674E-09 norm 5.31D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000046761524956 Eigenvalues at current iteration: Root 1 : -534.174955180869200 Change is -0.000000062523441 DEMax= 6.25D-08 State 1 2nd order lowering -0.447030141868E-10 norm 2.92D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000016814355268 Eigenvalues at current iteration: Root 1 : -534.174955191089200 Change is -0.000000010219992 DEMax= 1.02D-08 State 1 2nd order lowering -0.177400764621E-10 norm 1.84D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000015830926933 Eigenvalues at current iteration: Root 1 : -534.174955196459800 Change is -0.000000005370566 DEMax= 5.37D-09 State 1 2nd order lowering -0.460184110186E-11 norm 9.38D-08 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000010460029103 Eigenvalues at current iteration: Root 1 : -534.174955198134500 Change is -0.000000001674721 DEMax= 1.67D-09 State 1 2nd order lowering -0.192026448081E-11 norm 6.06D-08 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000006761615992 Eigenvalues at current iteration: Root 1 : -534.174955198694100 Change is -0.000000000559567 DEMax= 5.60D-10 State 1 2nd order lowering -0.836935327735E-12 norm 4.00D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749551987 Full Convergence on CI vector ITN= 10 MaxIt= 64 E= -534.1749551987 DE=-9.82D-07 Acc= 1.00D-08 Lan= 7 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174955199 ( 1) 0.8758539 ( 15)-0.0996276 ( 61) 0.0900200 ( 59)-0.0877977 ( 3)-0.0859729 ( 215)-0.0772749 ( 78)-0.0678352 ( 10)-0.0661712 ( 137)-0.0639251 ( 80)-0.0602513 ( 20027)-0.0601599 ( 22338) 0.0599393 ( 48209) 0.0594120 ( 21588)-0.0582872 ( 19939) 0.0552019 ( 21297)-0.0533623 ( 20097) 0.0527835 ( 66)-0.0526165 ( 21596) 0.0516444 ( 412)-0.0508089 ( 455) 0.0500262 ( 19958)-0.0449668 ( 48770) 0.0441924 ( 20048)-0.0439458 ( 21937) 0.0438269 ( 46380)-0.0434293 ( 19962) 0.0432866 ( 1213) 0.0425411 ( 3276)-0.0414582 ( 91)-0.0411963 ( 20416)-0.0406038 ( 20159)-0.0405943 ( 184286)-0.0400719 ( 21137) 0.0398018 ( 20127)-0.0397405 ( 48807)-0.0394170 ( 252)-0.0378751 ( 48390)-0.0376031 ( 20108) 0.0374486 ( 48216) 0.0360080 ( 3216)-0.0355471 ( 22089) 0.0346954 ( 19941) 0.0343428 ( 46375) 0.0338494 ( 21188) 0.0336712 ( 22236)-0.0331716 ( 184352) 0.0330701 ( 48397) 0.0329878 ( 263)-0.0329387 ( 21449)-0.0327072 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174955434023300 DEMax= 0.00D+00 State 1 2nd order lowering -0.655568841157E-09 norm 1.12D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000110111502711 Eigenvalues at current iteration: Root 1 : -534.174955786126500 Change is -0.000000352103143 DEMax= 3.52D-07 State 1 2nd order lowering -0.647116638870E-10 norm 3.52D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000028607739108 Eigenvalues at current iteration: Root 1 : -534.174955811818100 Change is -0.000000025691634 DEMax= 2.57D-08 State 1 2nd order lowering -0.249647249446E-10 norm 2.18D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000012036371712 Eigenvalues at current iteration: Root 1 : -534.174955817229300 Change is -0.000000005411152 DEMax= 5.41D-09 State 1 2nd order lowering -0.710940617191E-11 norm 1.17D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000010818419799 Eigenvalues at current iteration: Root 1 : -534.174955819674200 Change is -0.000000002444949 DEMax= 2.44D-09 State 1 2nd order lowering -0.218475385635E-11 norm 6.46D-08 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000006399497125 Eigenvalues at current iteration: Root 1 : -534.174955820380500 Change is -0.000000000706336 DEMax= 7.06D-10 State 1 2nd order lowering -0.104004844807E-11 norm 4.46D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749558204 Full Convergence on CI vector ITN= 11 MaxIt= 64 E= -534.1749558204 DE=-6.22D-07 Acc= 1.00D-08 Lan= 6 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174955820 ( 1) 0.8758541 ( 15)-0.0995999 ( 61) 0.0899430 ( 59)-0.0879064 ( 3)-0.0859934 ( 215)-0.0772555 ( 78)-0.0676729 ( 10)-0.0662086 ( 137)-0.0638368 ( 80)-0.0603699 ( 20027)-0.0602276 ( 22338) 0.0598873 ( 48209) 0.0593802 ( 21588)-0.0582823 ( 19939) 0.0551039 ( 21297)-0.0533694 ( 20097) 0.0527286 ( 66)-0.0526698 ( 21596) 0.0516507 ( 412)-0.0507807 ( 455) 0.0500578 ( 19958)-0.0449584 ( 48770) 0.0442066 ( 20048)-0.0439037 ( 21937) 0.0438038 ( 46380)-0.0433596 ( 19962) 0.0432592 ( 1213) 0.0424718 ( 3276)-0.0414588 ( 91)-0.0412866 ( 20416)-0.0407050 ( 20159)-0.0405928 ( 184286)-0.0399558 ( 21137) 0.0398105 ( 20127)-0.0397111 ( 48807)-0.0394112 ( 252)-0.0378954 ( 48390)-0.0376063 ( 20108) 0.0374864 ( 48216) 0.0360833 ( 3216)-0.0355415 ( 22089) 0.0346328 ( 19941) 0.0344850 ( 46375) 0.0338144 ( 21188) 0.0337490 ( 22236)-0.0331332 ( 184352) 0.0331291 ( 263)-0.0330470 ( 48397) 0.0329774 ( 21449)-0.0326975 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956056058000 DEMax= 0.00D+00 State 1 2nd order lowering -0.279050146904E-09 norm 7.31D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000071975189973 Eigenvalues at current iteration: Root 1 : -534.174956205355700 Change is -0.000000149297648 DEMax= 1.49D-07 State 1 2nd order lowering -0.309200719113E-10 norm 2.43D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000015607215948 Eigenvalues at current iteration: Root 1 : -534.174956215115300 Change is -0.000000009759674 DEMax= 9.76D-09 State 1 2nd order lowering -0.178674233720E-10 norm 1.85D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000011556991874 Eigenvalues at current iteration: Root 1 : -534.174956219198100 Change is -0.000000004082722 DEMax= 4.08D-09 State 1 2nd order lowering -0.305301874081E-11 norm 7.64D-08 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000006973931002 Eigenvalues at current iteration: Root 1 : -534.174956220309700 Change is -0.000000001111630 DEMax= 1.11D-09 State 1 2nd order lowering -0.147128228027E-11 norm 5.30D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749562203 Full Convergence on CI vector ITN= 12 MaxIt= 64 E= -534.1749562203 DE=-4.00D-07 Acc= 1.00D-08 Lan= 5 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956220 ( 1) 0.8758543 ( 15)-0.0995823 ( 61) 0.0898937 ( 59)-0.0879762 ( 3)-0.0860067 ( 215)-0.0772436 ( 78)-0.0675686 ( 10)-0.0662321 ( 137)-0.0637799 ( 80)-0.0604458 ( 20027)-0.0602711 ( 22338) 0.0598526 ( 48209) 0.0593589 ( 21588)-0.0582793 ( 19939) 0.0550404 ( 21297)-0.0533742 ( 66)-0.0527039 ( 20097) 0.0526926 ( 21596) 0.0516544 ( 412)-0.0507633 ( 455) 0.0500780 ( 19958)-0.0449535 ( 48770) 0.0442153 ( 20048)-0.0438764 ( 21937) 0.0437887 ( 46380)-0.0433144 ( 19962) 0.0432414 ( 1213) 0.0424271 ( 3276)-0.0414593 ( 91)-0.0413449 ( 20416)-0.0407703 ( 20159)-0.0405922 ( 184286)-0.0398803 ( 21137) 0.0398159 ( 20127)-0.0396921 ( 48807)-0.0394076 ( 252)-0.0379076 ( 48390)-0.0376084 ( 20108) 0.0375106 ( 48216) 0.0361319 ( 3216)-0.0355379 ( 22089) 0.0345915 ( 19941) 0.0345761 ( 21188) 0.0337994 ( 46375) 0.0337918 ( 184352) 0.0331680 ( 263)-0.0331175 ( 22236)-0.0331079 ( 48397) 0.0329707 ( 21449)-0.0326913 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956403469800 DEMax= 0.00D+00 State 1 2nd order lowering -0.118095750736E-09 norm 4.75D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000047269283411 Eigenvalues at current iteration: Root 1 : -534.174956465498100 Change is -0.000000062028334 DEMax= 6.20D-08 State 1 2nd order lowering -0.176225925133E-10 norm 1.84D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000009919260585 Eigenvalues at current iteration: Root 1 : -534.174956470097800 Change is -0.000000004599656 DEMax= 4.60D-09 State 1 2nd order lowering -0.885834829495E-11 norm 1.30D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000009905991184 Eigenvalues at current iteration: Root 1 : -534.174956472560000 Change is -0.000000002462230 DEMax= 2.46D-09 State 1 2nd order lowering -0.168997087350E-11 norm 5.68D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749564726 Full Convergence on CI vector ITN= 13 MaxIt= 64 E= -534.1749564726 DE=-2.52D-07 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956473 ( 1) 0.8758545 ( 15)-0.0995714 ( 61) 0.0898624 ( 59)-0.0880206 ( 3)-0.0860150 ( 215)-0.0772365 ( 78)-0.0675021 ( 10)-0.0662464 ( 137)-0.0637437 ( 80)-0.0604938 ( 20027)-0.0602987 ( 22338) 0.0598302 ( 48209) 0.0593450 ( 21588)-0.0582777 ( 19939) 0.0549992 ( 21297)-0.0533771 ( 66)-0.0527257 ( 20097) 0.0526690 ( 21596) 0.0516564 ( 412)-0.0507528 ( 455) 0.0500904 ( 19958)-0.0449508 ( 48770) 0.0442205 ( 20048)-0.0438591 ( 21937) 0.0437788 ( 46380)-0.0432852 ( 19962) 0.0432303 ( 1213) 0.0423989 ( 3276)-0.0414597 ( 91)-0.0413822 ( 20416)-0.0408120 ( 20159)-0.0405921 ( 184286)-0.0398316 ( 21137) 0.0398195 ( 20127)-0.0396800 ( 48807)-0.0394056 ( 252)-0.0379147 ( 48390)-0.0376096 ( 20108) 0.0375257 ( 48216) 0.0361630 ( 3216)-0.0355355 ( 19941) 0.0346340 ( 22089) 0.0345640 ( 21188) 0.0338316 ( 46375) 0.0337772 ( 184352) 0.0331941 ( 263)-0.0331627 ( 22236)-0.0330914 ( 48397) 0.0329664 ( 46350)-0.0327413 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956598569200 DEMax= 0.00D+00 State 1 2nd order lowering -0.491322123518E-10 norm 3.07D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000032009556716 Eigenvalues at current iteration: Root 1 : -534.174956623870100 Change is -0.000000025300892 DEMax= 2.53D-08 State 1 2nd order lowering -0.110674384975E-10 norm 1.45D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000007540933847 Eigenvalues at current iteration: Root 1 : -534.174956626456600 Change is -0.000000002586489 DEMax= 2.59D-09 State 1 2nd order lowering -0.493126000860E-11 norm 9.71D-08 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000007512566984 Eigenvalues at current iteration: Root 1 : -534.174956627855900 Change is -0.000000001399258 DEMax= 1.40D-09 State 1 2nd order lowering -0.102821395530E-11 norm 4.43D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749566279 Full Convergence on CI vector ITN= 14 MaxIt= 64 E= -534.1749566279 DE=-1.55D-07 Acc= 1.00D-08 Lan= 4 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956628 ( 1) 0.8758543 ( 15)-0.0995631 ( 61) 0.0898397 ( 59)-0.0880525 ( 3)-0.0860211 ( 215)-0.0772318 ( 78)-0.0674556 ( 10)-0.0662559 ( 137)-0.0637180 ( 80)-0.0605285 ( 20027)-0.0603167 ( 22338) 0.0598165 ( 48209) 0.0593365 ( 21588)-0.0582769 ( 19939) 0.0549694 ( 21297)-0.0533785 ( 66)-0.0527434 ( 20097) 0.0526513 ( 21596) 0.0516574 ( 412)-0.0507457 ( 455) 0.0500983 ( 19958)-0.0449494 ( 48770) 0.0442235 ( 20048)-0.0438476 ( 21937) 0.0437717 ( 46380)-0.0432652 ( 19962) 0.0432228 ( 1213) 0.0423797 ( 3276)-0.0414599 ( 91)-0.0414081 ( 20416)-0.0408407 ( 20159)-0.0405924 ( 21137) 0.0398224 ( 184286)-0.0397994 ( 20127)-0.0396724 ( 48807)-0.0394047 ( 252)-0.0379192 ( 48390)-0.0376101 ( 20108) 0.0375357 ( 48216) 0.0361834 ( 3216)-0.0355338 ( 19941) 0.0346756 ( 22089) 0.0345463 ( 21188) 0.0338534 ( 46375) 0.0337678 ( 184352) 0.0332108 ( 263)-0.0331911 ( 22236)-0.0330798 ( 48397) 0.0329632 ( 46350)-0.0327782 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956721893800 DEMax= 0.00D+00 State 1 2nd order lowering -0.206138467065E-10 norm 1.99D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000020942456760 Eigenvalues at current iteration: Root 1 : -534.174956732468800 Change is -0.000000010575036 DEMax= 1.06D-08 State 1 2nd order lowering -0.510018827335E-11 norm 9.87D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000005560099333 Eigenvalues at current iteration: Root 1 : -534.174956733729700 Change is -0.000000001260901 DEMax= 1.26D-09 State 1 2nd order lowering -0.211631593580E-11 norm 6.36D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749567337 Full Convergence on CI vector ITN= 15 MaxIt= 64 E= -534.1749567337 DE=-1.06D-07 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956734 ( 1) 0.8758542 ( 15)-0.0995583 ( 61) 0.0898270 ( 59)-0.0880707 ( 3)-0.0860246 ( 215)-0.0772289 ( 78)-0.0674291 ( 10)-0.0662615 ( 137)-0.0637032 ( 80)-0.0605483 ( 20027)-0.0603275 ( 22338) 0.0598080 ( 48209) 0.0593314 ( 21588)-0.0582763 ( 19939) 0.0549529 ( 21297)-0.0533794 ( 66)-0.0527529 ( 20097) 0.0526417 ( 21596) 0.0516581 ( 412)-0.0507413 ( 455) 0.0501033 ( 19958)-0.0449487 ( 48770) 0.0442257 ( 20048)-0.0438407 ( 21937) 0.0437674 ( 46380)-0.0432535 ( 19962) 0.0432185 ( 1213) 0.0423687 ( 3276)-0.0414601 ( 91)-0.0414230 ( 20416)-0.0408573 ( 20159)-0.0405921 ( 21137) 0.0398240 ( 184286)-0.0397803 ( 20127)-0.0396677 ( 48807)-0.0394039 ( 252)-0.0379219 ( 48390)-0.0376103 ( 20108) 0.0375417 ( 48216) 0.0361957 ( 3216)-0.0355327 ( 19941) 0.0346984 ( 22089) 0.0345351 ( 21188) 0.0338663 ( 46375) 0.0337616 ( 184352) 0.0332212 ( 263)-0.0332085 ( 22236)-0.0330732 ( 48397) 0.0329613 ( 46350)-0.0327998 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956790591600 DEMax= 0.00D+00 State 1 2nd order lowering -0.105417072203E-10 norm 1.42D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000013975478273 Eigenvalues at current iteration: Root 1 : -534.174956795256300 Change is -0.000000004664685 DEMax= 4.66D-09 State 1 2nd order lowering -0.948526245346E-11 norm 1.35D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000008149502192 Eigenvalues at current iteration: Root 1 : -534.174956797075500 Change is -0.000000001819217 DEMax= 1.82D-09 State 1 2nd order lowering -0.709737958730E-12 norm 3.68D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749567971 Full Convergence on CI vector ITN= 16 MaxIt= 64 E= -534.1749567971 DE=-6.33D-08 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956797 ( 1) 0.8758541 ( 15)-0.0995543 ( 61) 0.0898163 ( 59)-0.0880859 ( 3)-0.0860276 ( 215)-0.0772267 ( 78)-0.0674070 ( 10)-0.0662658 ( 137)-0.0636910 ( 80)-0.0605647 ( 20027)-0.0603361 ( 22338) 0.0598011 ( 48209) 0.0593269 ( 21588)-0.0582760 ( 19939) 0.0549384 ( 21297)-0.0533798 ( 66)-0.0527614 ( 20097) 0.0526330 ( 21596) 0.0516585 ( 412)-0.0507380 ( 455) 0.0501070 ( 19958)-0.0449481 ( 48770) 0.0442269 ( 20048)-0.0438355 ( 21937) 0.0437637 ( 46380)-0.0432436 ( 19962) 0.0432152 ( 1213) 0.0423595 ( 3276)-0.0414603 ( 91)-0.0414354 ( 20416)-0.0408711 ( 20159)-0.0405922 ( 21137) 0.0398254 ( 184286)-0.0397649 ( 20127)-0.0396642 ( 48807)-0.0394036 ( 252)-0.0379238 ( 48390)-0.0376105 ( 20108) 0.0375460 ( 48216) 0.0362053 ( 3216)-0.0355319 ( 19941) 0.0347180 ( 22089) 0.0345267 ( 21188) 0.0338765 ( 46375) 0.0337572 ( 184352) 0.0332289 ( 263)-0.0332220 ( 22236)-0.0330676 ( 48397) 0.0329595 ( 46350)-0.0328179 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956843181300 DEMax= 0.00D+00 State 1 2nd order lowering -0.353913497720E-11 norm 8.23D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000012152771496 Eigenvalues at current iteration: Root 1 : -534.174956845306400 Change is -0.000000002125034 DEMax= 2.13D-09 State 1 2nd order lowering -0.183354917123E-11 norm 5.92D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749568453 Full Convergence on CI vector ITN= 17 MaxIt= 64 E= -534.1749568453 DE=-4.82D-08 Acc= 1.00D-08 Lan= 2 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956845 ( 1) 0.8758540 ( 15)-0.0995517 ( 61) 0.0898100 ( 59)-0.0880946 ( 3)-0.0860294 ( 215)-0.0772253 ( 78)-0.0673948 ( 10)-0.0662685 ( 137)-0.0636841 ( 80)-0.0605743 ( 20027)-0.0603406 ( 22338) 0.0597980 ( 48209) 0.0593250 ( 21588)-0.0582757 ( 19939) 0.0549308 ( 21297)-0.0533801 ( 66)-0.0527667 ( 20097) 0.0526284 ( 21596) 0.0516588 ( 412)-0.0507358 ( 455) 0.0501091 ( 19958)-0.0449478 ( 48770) 0.0442279 ( 20048)-0.0438323 ( 21937) 0.0437620 ( 46380)-0.0432387 ( 19962) 0.0432130 ( 1213) 0.0423546 ( 3276)-0.0414603 ( 91)-0.0414420 ( 20416)-0.0408784 ( 20159)-0.0405921 ( 21137) 0.0398262 ( 184286)-0.0397569 ( 20127)-0.0396622 ( 48807)-0.0394033 ( 252)-0.0379251 ( 48390)-0.0376107 ( 20108) 0.0375488 ( 48216) 0.0362104 ( 3216)-0.0355315 ( 19941) 0.0347289 ( 22089) 0.0345228 ( 21188) 0.0338820 ( 46375) 0.0337548 ( 184352) 0.0332326 ( 263)-0.0332287 ( 22236)-0.0330648 ( 48397) 0.0329586 ( 46350)-0.0328273 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956876705100 DEMax= 0.00D+00 State 1 2nd order lowering -0.364290472555E-11 norm 8.35D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000004191827779 Eigenvalues at current iteration: Root 1 : -534.174956877649800 Change is -0.000000000944738 DEMax= 9.45D-10 State 1 2nd order lowering -0.238971135715E-11 norm 6.76D-08 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000007366877439 Eigenvalues at current iteration: Root 1 : -534.174956878460900 Change is -0.000000000811042 DEMax= 8.11D-10 State 1 2nd order lowering -0.470125615430E-12 norm 3.00D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749568785 Full Convergence on CI vector ITN= 18 MaxIt= 64 E= -534.1749568785 DE=-3.32D-08 Acc= 1.00D-08 Lan= 3 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956878 ( 1) 0.8758539 ( 15)-0.0995488 ( 61) 0.0898038 ( 59)-0.0881032 ( 3)-0.0860314 ( 215)-0.0772238 ( 78)-0.0673832 ( 10)-0.0662711 ( 137)-0.0636774 ( 80)-0.0605839 ( 20027)-0.0603449 ( 22338) 0.0597952 ( 48209) 0.0593232 ( 21588)-0.0582754 ( 19939) 0.0549233 ( 21297)-0.0533801 ( 66)-0.0527724 ( 20097) 0.0526238 ( 21596) 0.0516591 ( 412)-0.0507336 ( 455) 0.0501111 ( 19958)-0.0449475 ( 48770) 0.0442288 ( 20048)-0.0438294 ( 21937) 0.0437600 ( 46380)-0.0432338 ( 19962) 0.0432110 ( 1213) 0.0423496 ( 3276)-0.0414604 ( 91)-0.0414482 ( 20416)-0.0408854 ( 20159)-0.0405918 ( 21137) 0.0398270 ( 184286)-0.0397494 ( 20127)-0.0396605 ( 48807)-0.0394031 ( 252)-0.0379263 ( 48390)-0.0376107 ( 20108) 0.0375511 ( 48216) 0.0362150 ( 3216)-0.0355311 ( 19941) 0.0347394 ( 22089) 0.0345190 ( 21188) 0.0338872 ( 46375) 0.0337524 ( 184352) 0.0332362 ( 263)-0.0332347 ( 22236)-0.0330624 ( 48397) 0.0329575 ( 46350)-0.0328363 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956902745400 DEMax= 0.00D+00 State 1 2nd order lowering -0.104459361127E-11 norm 4.47D-08 Convergence achieved for final wavefunctions. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749569027 Full Convergence on CI vector ITN= 19 MaxIt= 64 E= -534.1749569027 DE=-2.43D-08 Acc= 1.00D-08 Lan= 1 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956903 ( 1) 0.8758539 ( 15)-0.0995488 ( 61) 0.0898038 ( 59)-0.0881032 ( 3)-0.0860314 ( 215)-0.0772238 ( 78)-0.0673832 ( 10)-0.0662711 ( 137)-0.0636774 ( 80)-0.0605839 ( 20027)-0.0603449 ( 22338) 0.0597952 ( 48209) 0.0593232 ( 21588)-0.0582754 ( 19939) 0.0549233 ( 21297)-0.0533801 ( 66)-0.0527724 ( 20097) 0.0526238 ( 21596) 0.0516591 ( 412)-0.0507336 ( 455) 0.0501111 ( 19958)-0.0449475 ( 48770) 0.0442288 ( 20048)-0.0438294 ( 21937) 0.0437600 ( 46380)-0.0432338 ( 19962) 0.0432110 ( 1213) 0.0423496 ( 3276)-0.0414604 ( 91)-0.0414482 ( 20416)-0.0408854 ( 20159)-0.0405918 ( 21137) 0.0398270 ( 184286)-0.0397494 ( 20127)-0.0396605 ( 48807)-0.0394031 ( 252)-0.0379263 ( 48390)-0.0376107 ( 20108) 0.0375511 ( 48216) 0.0362150 ( 3216)-0.0355311 ( 19941) 0.0347394 ( 22089) 0.0345190 ( 21188) 0.0338872 ( 46375) 0.0337524 ( 184352) 0.0332362 ( 263)-0.0332347 ( 22236)-0.0330624 ( 48397) 0.0329575 ( 46350)-0.0328363 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956926150900 DEMax= 0.00D+00 State 1 2nd order lowering -0.312381369091E-11 norm 7.73D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000007195935012 Eigenvalues at current iteration: Root 1 : -534.174956927547800 Change is -0.000000001396870 DEMax= 1.40D-09 State 1 2nd order lowering -0.189075177327E-11 norm 6.01D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749569275 Full Convergence on CI vector ITN= 20 MaxIt= 64 E= -534.1749569275 DE=-2.48D-08 Acc= 1.00D-08 Lan= 2 In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956928 ( 1) 0.8758539 ( 15)-0.0995472 ( 61) 0.0898002 ( 59)-0.0881084 ( 3)-0.0860325 ( 215)-0.0772228 ( 78)-0.0673760 ( 10)-0.0662731 ( 137)-0.0636732 ( 80)-0.0605896 ( 20027)-0.0603479 ( 22338) 0.0597930 ( 48209) 0.0593219 ( 21588)-0.0582751 ( 19939) 0.0549192 ( 21297)-0.0533805 ( 66)-0.0527752 ( 20097) 0.0526215 ( 21596) 0.0516594 ( 412)-0.0507320 ( 455) 0.0501128 ( 19958)-0.0449473 ( 48770) 0.0442297 ( 20048)-0.0438273 ( 21937) 0.0437589 ( 46380)-0.0432308 ( 19962) 0.0432096 ( 1213) 0.0423466 ( 3276)-0.0414605 ( 91)-0.0414522 ( 20416)-0.0408898 ( 20159)-0.0405915 ( 21137) 0.0398274 ( 184286)-0.0397442 ( 20127)-0.0396590 ( 48807)-0.0394027 ( 252)-0.0379274 ( 48390)-0.0376108 ( 20108) 0.0375530 ( 48216) 0.0362185 ( 3216)-0.0355308 ( 19941) 0.0347455 ( 22089) 0.0345164 ( 21188) 0.0338908 ( 46375) 0.0337506 ( 263)-0.0332395 ( 184352) 0.0332389 ( 22236)-0.0330608 ( 48397) 0.0329570 ( 46350)-0.0328421 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956932499100 DEMax= 0.00D+00 State 1 2nd order lowering -0.233699801457E-11 norm 6.68D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001921229747 Eigenvalues at current iteration: Root 1 : -534.174956932944800 Change is -0.000000000445766 DEMax= 4.46D-10 State 1 2nd order lowering -0.772133144540E-12 norm 3.84D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749569329 Full Convergence on CI vector ITN= 21 MaxIt= 64 E= -534.1749569329 DE=-5.40D-09 Acc= 1.00D-08 Lan= 2 ... Do an extra-iteration for final printing. In Davids. NSec= 1045405 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -534.174956933 ( 1) 0.8758539 ( 15)-0.0995466 ( 61) 0.0897991 ( 59)-0.0881098 ( 3)-0.0860328 ( 215)-0.0772225 ( 78)-0.0673741 ( 10)-0.0662735 ( 137)-0.0636721 ( 80)-0.0605912 ( 20027)-0.0603486 ( 22338) 0.0597925 ( 48209) 0.0593216 ( 21588)-0.0582750 ( 19939) 0.0549180 ( 21297)-0.0533804 ( 66)-0.0527762 ( 20097) 0.0526208 ( 21596) 0.0516594 ( 412)-0.0507316 ( 455) 0.0501131 ( 19958)-0.0449473 ( 48770) 0.0442298 ( 20048)-0.0438268 ( 21937) 0.0437586 ( 46380)-0.0432300 ( 19962) 0.0432092 ( 1213) 0.0423457 ( 3276)-0.0414605 ( 91)-0.0414532 ( 20416)-0.0408910 ( 20159)-0.0405915 ( 21137) 0.0398276 ( 184286)-0.0397429 ( 20127)-0.0396587 ( 48807)-0.0394026 ( 252)-0.0379276 ( 48390)-0.0376107 ( 20108) 0.0375533 ( 48216) 0.0362192 ( 3216)-0.0355308 ( 19941) 0.0347473 ( 22089) 0.0345157 ( 21188) 0.0338916 ( 46375) 0.0337502 ( 263)-0.0332404 ( 184352) 0.0332395 ( 22236)-0.0330604 ( 48397) 0.0329568 ( 46350)-0.0328437 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 MaxIt= 1045405 Dim= 1045405 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -534.174956938477200 DEMax= 0.00D+00 State 1 2nd order lowering -0.125922905125E-11 norm 4.91D-08 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000003507483587 Eigenvalues at current iteration: Root 1 : -534.174956938888600 Change is -0.000000000411433 DEMax= 4.11D-10 State 1 2nd order lowering -0.117597817115E-11 norm 4.74D-08 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -534.1749569389 Full Convergence on CI vector ( 1) Eigenvalue -534.174956939 ( 1) 0.8758539 ( 15)-0.0995457 ( 61) 0.0897973 ( 59)-0.0881124 ( 3)-0.0860334 ( 215)-0.0772222 ( 78)-0.0673706 ( 10)-0.0662743 ( 137)-0.0636701 ( 80)-0.0605940 ( 20027)-0.0603499 ( 22338) 0.0597915 ( 48209) 0.0593209 ( 21588)-0.0582750 ( 19939) 0.0549156 ( 21297)-0.0533803 ( 66)-0.0527779 ( 20097) 0.0526193 ( 21596) 0.0516594 ( 412)-0.0507310 ( 455) 0.0501136 ( 19958)-0.0449473 ( 48770) 0.0442300 ( 20048)-0.0438261 ( 21937) 0.0437579 ( 46380)-0.0432284 ( 19962) 0.0432087 ( 1213) 0.0423443 ( 3276)-0.0414606 ( 91)-0.0414552 ( 20416)-0.0408931 ( 20159)-0.0405914 ( 21137) 0.0398279 ( 184286)-0.0397406 ( 20127)-0.0396583 ( 48807)-0.0394026 ( 252)-0.0379279 ( 48390)-0.0376107 ( 20108) 0.0375539 ( 48216) 0.0362206 ( 3216)-0.0355306 ( 19941) 0.0347503 ( 22089) 0.0345145 ( 21188) 0.0338932 ( 46375) 0.0337496 ( 263)-0.0332423 ( 184352) 0.0332406 ( 22236)-0.0330595 ( 48397) 0.0329564 ( 46350)-0.0328465 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.195561D+01 2 0.132416D-14 0.197594D+01 3 -0.604196D-13 0.251782D-14 0.195419D+01 4 0.850574D-14 -0.165659D-06 -0.912782D-14 0.193243D+01 5 0.121228D-15 -0.272948D-07 0.894806D-14 -0.895188D-06 0.190280D+01 6 0.430206D-15 0.747771D-14 -0.699418D-16 -0.283735D-14 0.118421D-13 7 -0.481111D-06 -0.391114D-14 -0.299949D-13 0.118553D-13 0.113571D-13 8 0.989491D-13 0.141906D-13 0.599534D-06 0.287538D-13 -0.446080D-13 9 0.484581D-06 -0.398633D-13 0.143036D-12 -0.413418D-13 0.314025D-13 10 0.589303D-13 -0.202731D-13 0.224234D-13 0.353858D-13 0.920965D-14 11 0.651143D-13 -0.306799D-07 0.426381D-13 0.230649D-06 -0.154306D-06 12 0.928388D-13 -0.196841D-12 -0.243389D-13 -0.152805D-12 -0.143042D-13 13 -0.771129D-13 0.446851D-13 -0.115517D-06 0.843261D-13 -0.799108D-14 14 0.122068D-06 0.358904D-13 0.885524D-13 -0.431871D-13 0.401057D-13 15 -0.933727D-19 0.256541D-18 0.577909D-20 0.373985D-17 0.250811D-17 16 0.191785D-17 0.273855D-19 0.145434D-18 -0.334175D-19 -0.266565D-18 17 -0.255662D-18 0.624786D-20 -0.523926D-18 0.161204D-18 0.771499D-20 18 0.244545D-19 0.775964D-19 0.870915D-19 -0.220599D-18 -0.205205D-18 19 -0.151988D-18 -0.938426D-19 0.773484D-19 -0.672428D-18 -0.193877D-19 20 -0.133786D-18 0.364688D-19 0.465727D-19 -0.645846D-19 -0.129532D-18 6 7 8 9 10 6 0.189506D+01 7 0.289272D-14 0.188305D+01 8 0.705591D-14 0.739520D-13 0.155448D+00 9 -0.367952D-13 -0.104140D-05 0.471898D-13 0.875947D-01 10 -0.116983D-06 -0.139805D-13 -0.104247D-13 0.236339D-14 0.891646D-01 11 -0.115192D-12 -0.256299D-13 -0.716491D-15 -0.303302D-14 -0.500466D-13 12 0.148632D-06 0.971427D-14 -0.483158D-14 0.113861D-13 0.379594D-06 13 -0.103250D-13 -0.209906D-13 0.639166D-06 -0.103658D-13 -0.960348D-14 14 -0.151366D-13 0.215720D-07 0.519828D-13 -0.154862D-06 0.106920D-14 15 -0.101171D-18 -0.772442D-19 0.679048D-19 0.757792D-19 -0.141057D-18 16 -0.120732D-19 0.479422D-17 -0.352644D-18 0.141851D-18 0.770079D-19 17 -0.354589D-18 0.730416D-19 0.364093D-17 -0.407438D-18 0.119318D-18 18 -0.694643D-18 0.260591D-18 0.427002D-19 0.235144D-19 0.352420D-17 19 -0.441684D-18 0.316557D-18 -0.958558D-19 -0.320449D-18 0.288457D-18 20 -0.323279D-18 0.490471D-18 -0.870922D-18 -0.185542D-18 0.129682D-18 11 12 13 14 15 11 0.560728D-01 12 -0.679629D-13 0.376007D-01 13 -0.114141D-13 -0.826410D-14 0.526480D-01 14 -0.105812D-14 -0.827343D-14 -0.827587D-13 0.222095D-01 15 -0.147331D-18 0.374130D-19 0.249966D-19 -0.163411D-19 0.300896D-04 16 -0.106024D-18 -0.896764D-20 0.459097D-19 -0.670766D-19 0.118505D-16 17 -0.571560D-19 -0.223497D-18 0.262711D-17 0.152493D-18 -0.443871D-16 18 0.135864D-18 0.130500D-17 -0.942607D-19 -0.193655D-19 0.464128D-18 19 0.219661D-18 -0.290712D-18 0.278988D-19 0.127475D-18 -0.920584D-05 20 -0.100113D-19 -0.868312D-19 -0.105229D-17 0.661299D-19 0.340369D-16 16 17 18 19 20 16 0.315381D-04 17 0.126716D-16 0.423834D-04 18 -0.539877D-16 -0.346659D-17 0.338244D-04 19 0.396535D-17 0.199198D-16 -0.907937D-18 0.255844D-04 20 0.495728D-17 -0.586709D-05 0.909549D-17 0.999868D-17 0.192827D-04 MCSCF converged. Leave Link 510 at Fri Mar 4 18:18:50 2011, MaxMem= 629145600 cpu: 10694.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284847 0.495391 -0.023330 -0.023330 -0.034074 -0.034074 2 C 0.495391 5.284847 0.392800 0.392800 -0.066050 -0.066050 3 C -0.023330 0.392800 4.982588 -0.036424 0.540271 0.003469 4 C -0.023330 0.392800 -0.036424 4.982588 0.003469 0.540271 5 C -0.034074 -0.066050 0.540271 0.003469 4.975880 -0.000058 6 C -0.034074 -0.066050 0.003469 0.540271 -0.000058 4.975880 7 C -0.066050 -0.034074 -0.057990 0.000557 0.457017 -0.000023 8 C -0.066050 -0.034074 0.000557 -0.057990 -0.000023 0.457017 9 C 0.392800 -0.023330 -0.023014 0.002085 -0.057990 0.000557 10 C 0.392800 -0.023330 0.002085 -0.023014 0.000557 -0.057990 11 C 0.005205 -0.086767 0.370955 -0.097990 0.006106 0.000162 12 C 0.005205 -0.086767 -0.097990 0.370955 0.000162 0.006106 13 C -0.086767 0.005205 -0.000271 0.000463 -0.000100 0.001126 14 C -0.086767 0.005205 0.000463 -0.000271 0.001126 -0.000100 15 H 0.000220 0.003904 -0.026567 -0.000167 0.379326 0.000002 16 H 0.000220 0.003904 -0.000167 -0.026567 0.000002 0.379326 17 H 0.003904 0.000220 0.002434 0.000000 -0.029664 0.000000 18 H 0.003904 0.000220 0.000000 0.002434 0.000000 -0.029664 19 H -0.000141 0.002177 -0.023177 0.002658 0.000662 -0.000048 20 H -0.000141 0.002177 0.002658 -0.023177 -0.000048 0.000662 21 H 0.002177 -0.000141 0.000002 -0.000005 0.000001 0.000006 22 H 0.002177 -0.000141 -0.000005 0.000002 0.000006 0.000001 7 8 9 10 11 12 1 C -0.066050 -0.066050 0.392800 0.392800 0.005205 0.005205 2 C -0.034074 -0.034074 -0.023330 -0.023330 -0.086767 -0.086767 3 C -0.057990 0.000557 -0.023014 0.002085 0.370955 -0.097990 4 C 0.000557 -0.057990 0.002085 -0.023014 -0.097990 0.370955 5 C 0.457017 -0.000023 -0.057990 0.000557 0.006106 0.000162 6 C -0.000023 0.457017 0.000557 -0.057990 0.000162 0.006106 7 C 4.975880 -0.000058 0.540271 0.003469 0.001126 -0.000100 8 C -0.000058 4.975880 0.003469 0.540271 -0.000100 0.001126 9 C 0.540271 0.003469 4.982588 -0.036424 0.000463 -0.000271 10 C 0.003469 0.540271 -0.036424 4.982588 -0.000271 0.000463 11 C 0.001126 -0.000100 0.000463 -0.000271 4.959821 0.605118 12 C -0.000100 0.001126 -0.000271 0.000463 0.605118 4.959821 13 C 0.000162 0.006106 -0.097990 0.370955 0.000004 -0.000002 14 C 0.006106 0.000162 0.370955 -0.097990 -0.000002 0.000004 15 H -0.029664 0.000000 0.002434 0.000000 -0.000025 0.000035 16 H 0.000000 -0.029664 0.000000 0.002434 0.000035 -0.000025 17 H 0.379326 0.000002 -0.026567 -0.000167 -0.000045 0.000001 18 H 0.000002 0.379326 -0.000167 -0.026567 0.000001 -0.000045 19 H 0.000006 0.000001 -0.000005 0.000002 0.376359 -0.021906 20 H 0.000001 0.000006 0.000002 -0.000005 -0.021906 0.376359 21 H -0.000048 0.000662 0.002658 -0.023177 0.000000 0.000000 22 H 0.000662 -0.000048 -0.023177 0.002658 0.000000 0.000000 13 14 15 16 17 18 1 C -0.086767 -0.086767 0.000220 0.000220 0.003904 0.003904 2 C 0.005205 0.005205 0.003904 0.003904 0.000220 0.000220 3 C -0.000271 0.000463 -0.026567 -0.000167 0.002434 0.000000 4 C 0.000463 -0.000271 -0.000167 -0.026567 0.000000 0.002434 5 C -0.000100 0.001126 0.379326 0.000002 -0.029664 0.000000 6 C 0.001126 -0.000100 0.000002 0.379326 0.000000 -0.029664 7 C 0.000162 0.006106 -0.029664 0.000000 0.379326 0.000002 8 C 0.006106 0.000162 0.000000 -0.029664 0.000002 0.379326 9 C -0.097990 0.370955 0.002434 0.000000 -0.026567 -0.000167 10 C 0.370955 -0.097990 0.000000 0.002434 -0.000167 -0.026567 11 C 0.000004 -0.000002 -0.000025 0.000035 -0.000045 0.000001 12 C -0.000002 0.000004 0.000035 -0.000025 0.000001 -0.000045 13 C 4.959821 0.605118 0.000001 -0.000045 0.000035 -0.000025 14 C 0.605118 4.959821 -0.000045 0.000001 -0.000025 0.000035 15 H 0.000001 -0.000045 0.482059 0.000000 -0.001152 0.000000 16 H -0.000045 0.000001 0.000000 0.482059 0.000000 -0.001152 17 H 0.000035 -0.000025 -0.001152 0.000000 0.482059 0.000000 18 H -0.000025 0.000035 0.000000 -0.001152 0.000000 0.482059 19 H 0.000000 0.000000 0.000541 0.000000 0.000001 0.000000 20 H 0.000000 0.000000 0.000000 0.000541 0.000000 0.000001 21 H 0.376359 -0.021906 0.000000 0.000001 0.000000 0.000541 22 H -0.021906 0.376359 0.000001 0.000000 0.000541 0.000000 19 20 21 22 1 C -0.000141 -0.000141 0.002177 0.002177 2 C 0.002177 0.002177 -0.000141 -0.000141 3 C -0.023177 0.002658 0.000002 -0.000005 4 C 0.002658 -0.023177 -0.000005 0.000002 5 C 0.000662 -0.000048 0.000001 0.000006 6 C -0.000048 0.000662 0.000006 0.000001 7 C 0.000006 0.000001 -0.000048 0.000662 8 C 0.000001 0.000006 0.000662 -0.000048 9 C -0.000005 0.000002 0.002658 -0.023177 10 C 0.000002 -0.000005 -0.023177 0.002658 11 C 0.376359 -0.021906 0.000000 0.000000 12 C -0.021906 0.376359 0.000000 0.000000 13 C 0.000000 0.000000 0.376359 -0.021906 14 C 0.000000 0.000000 -0.021906 0.376359 15 H 0.000541 0.000000 0.000000 0.000001 16 H 0.000000 0.000541 0.000001 0.000000 17 H 0.000001 0.000000 0.000000 0.000541 18 H 0.000000 0.000001 0.000541 0.000000 19 H 0.463563 0.000167 0.000000 0.000000 20 H 0.000167 0.463563 0.000000 0.000000 21 H 0.000000 0.000000 0.463563 0.000167 22 H 0.000000 0.000000 0.000167 0.463563 Mulliken atomic charges: 1 1 C -0.168125 2 C -0.168125 3 C -0.009347 4 C -0.009347 5 C -0.176576 6 C -0.176576 7 C -0.176576 8 C -0.176576 9 C -0.009347 10 C -0.009347 11 C -0.118248 12 C -0.118248 13 C -0.118248 14 C -0.118248 15 H 0.189096 16 H 0.189096 17 H 0.189096 18 H 0.189096 19 H 0.199139 20 H 0.199139 21 H 0.199139 22 H 0.199139 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168125 2 C -0.168125 3 C -0.009347 4 C -0.009347 5 C 0.012519 6 C 0.012519 7 C 0.012519 8 C 0.012519 9 C -0.009347 10 C -0.009347 11 C 0.080890 12 C 0.080890 13 C 0.080890 14 C 0.080890 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2121.4590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8398 YY= -69.1659 ZZ= -69.5573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.9855 YY= 5.6884 ZZ= 5.2971 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.9807 YYYY= -1074.2251 ZZZZ= -1503.8238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -236.8951 XXZZ= -325.3700 YYZZ= -427.6392 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.815924571734D+02 E-N=-2.808854692292D+03 KE= 5.352347148663D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 4 18:18:50 2011, MaxMem= 629145600 cpu: 1.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-28-13-3\SP\CASSCF\4-31G\C14H8\SLI1\04-Mar-2011\2\\#p cas( 14,20,rasscf(2,4,2,10))/4-31G guess=(read,alter) geom=check iop(5/139= 1) nosymm\\Pyracylene RAS(14,4+6+10)[2,2] new code single point energy shared 8P\\0,1\C,0,0.,0.,0.6668472728\C,0,0.,0.,-0.6668472728\C,0,0., 1.1760372527,-1.4231118232\C,0,0.,-1.1760372527,-1.4231118232\C,0,0.,2 .352034875,-0.7241584096\C,0,0.,-2.352034875,-0.7241584096\C,0,0.,2.35 2034875,0.7241584096\C,0,0.,-2.352034875,0.7241584096\C,0,0.,1.1760372 527,1.4231118232\C,0,0.,-1.1760372527,1.4231118232\C,0,0.,0.6733010309 ,-2.833863391\C,0,0.,-0.6733010309,-2.833863391\C,0,0.,-0.6733010309,2 .833863391\C,0,0.,0.6733010309,2.833863391\H,0,0.,3.3029662087,-1.2200 822523\H,0,0.,-3.3029662087,-1.2200822523\H,0,0.,3.3029662087,1.220082 2523\H,0,0.,-3.3029662087,1.2200822523\H,0,0.,1.2902814543,-3.70656129 49\H,0,0.,-1.2902814543,-3.7065612949\H,0,0.,-1.2902814543,3.706561294 9\H,0,0.,1.2902814543,3.7065612949\\34,41\51,60\53,65\\Version=EM64L-G DVRevH.01\HF=-534.1749569\RMSD=0.000e+00\Dipole=0.,0.,0.\Quadrupole=-8 .1674392,4.2291909,3.9382483,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(C12H8)]\\ @ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 2 hours 58 minutes 20.6 seconds. File lengths (MBytes): RWF= 2579 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian DV at Fri Mar 4 18:18:50 2011.