Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\kk4717\Chemistry\Chemistry Labs\Y2 Inorg Comp\KK4717_P CH34_FREQ_631G.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- PCH34 FREQ and MOs 631G ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04863 1.04863 1.04863 H 0.42452 1.68334 1.68334 H 1.68334 0.42452 1.68334 H 1.68334 1.68334 0.42452 C -1.04863 -1.04863 1.04863 H -1.68334 -0.42452 1.68334 H -1.68334 -1.68334 0.42452 H -0.42452 -1.68334 1.68334 C -1.04863 1.04863 -1.04863 H -0.42452 1.68334 -1.68334 H -1.68334 0.42452 -1.68334 H -1.68334 1.68334 -0.42452 C 1.04863 -1.04863 -1.04863 H 1.68334 -1.68334 -0.42452 H 0.42452 -1.68334 -1.68334 H 1.68334 -0.42452 -1.68334 P 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093267 0.000000 3 H 1.093267 1.780247 0.000000 4 H 1.093267 1.780247 1.780247 0.000000 5 C 2.965979 3.168075 3.168075 3.913678 0.000000 6 H 3.168075 2.980960 3.472089 4.166803 1.093267 7 H 3.913678 4.166803 4.166803 4.761207 1.093267 8 H 3.168075 3.472089 2.980960 4.166803 1.093267 9 C 2.965979 3.168075 3.913678 3.168075 2.965979 10 H 3.168075 3.472089 4.166803 2.980960 3.913678 11 H 3.913678 4.166803 4.761207 4.166803 3.168075 12 H 3.168075 2.980960 4.166803 3.472089 3.168075 13 C 2.965979 3.913678 3.168075 3.168075 2.965979 14 H 3.168075 4.166803 2.980960 3.472089 3.168075 15 H 3.913678 4.761207 4.166803 4.166803 3.168075 16 H 3.168075 4.166803 3.472089 2.980960 3.913678 17 P 1.816284 2.418158 2.418158 2.418158 1.816284 6 7 8 9 10 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.780247 1.780247 0.000000 9 C 3.168075 3.168075 3.913678 0.000000 10 H 4.166803 4.166803 4.761207 1.093267 0.000000 11 H 3.472089 2.980960 4.166803 1.093267 1.780247 12 H 2.980960 3.472089 4.166803 1.093267 1.780247 13 C 3.913678 3.168075 3.168075 2.965979 3.168075 14 H 4.166803 3.472089 2.980960 3.913678 4.166803 15 H 4.166803 2.980960 3.472089 3.168075 3.472089 16 H 4.761207 4.166803 4.166803 3.168075 2.980960 17 P 2.418158 2.418158 2.418158 1.816284 2.418158 11 12 13 14 15 11 H 0.000000 12 H 1.780247 0.000000 13 C 3.168075 3.913678 0.000000 14 H 4.166803 4.761207 1.093267 0.000000 15 H 2.980960 4.166803 1.093267 1.780247 0.000000 16 H 3.472089 4.166803 1.093267 1.780247 1.780247 17 P 2.418158 2.418158 1.816284 2.418158 2.418158 16 17 16 H 0.000000 17 P 2.418158 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048632 1.048632 1.048632 2 1 0 0.424516 1.683341 1.683341 3 1 0 1.683341 0.424516 1.683341 4 1 0 1.683341 1.683341 0.424516 5 6 0 -1.048632 -1.048632 1.048632 6 1 0 -1.683341 -0.424516 1.683341 7 1 0 -1.683341 -1.683341 0.424516 8 1 0 -0.424516 -1.683341 1.683341 9 6 0 -1.048632 1.048632 -1.048632 10 1 0 -0.424516 1.683341 -1.683341 11 1 0 -1.683341 0.424516 -1.683341 12 1 0 -1.683341 1.683341 -0.424516 13 6 0 1.048632 -1.048632 -1.048632 14 1 0 1.683341 -1.683341 -0.424516 15 1 0 0.424516 -1.683341 -1.683341 16 1 0 1.683341 -0.424516 -1.683341 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3093960 3.3093960 3.3093960 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6941896728 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -500.827172337 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10548310D+02 **** Warning!!: The largest beta MO coefficient is 0.10548310D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=59211549. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.75D-14 8.33D-09 XBig12= 7.75D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.75D-14 8.33D-09 XBig12= 6.42D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 4.75D-14 8.33D-09 XBig12= 5.26D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 4.75D-14 8.33D-09 XBig12= 9.48D-04 4.37D-03. 12 vectors produced by pass 4 Test12= 4.75D-14 8.33D-09 XBig12= 5.86D-06 4.85D-04. 12 vectors produced by pass 5 Test12= 4.75D-14 8.33D-09 XBig12= 2.01D-08 2.57D-05. 12 vectors produced by pass 6 Test12= 4.75D-14 8.33D-09 XBig12= 1.00D-10 1.81D-06. 3 vectors produced by pass 7 Test12= 4.75D-14 8.33D-09 XBig12= 4.79D-13 8.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) Beta Orbitals: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34279 -10.37612 -10.37612 -10.37612 -10.37611 Alpha occ. eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99280 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73300 -0.63379 Alpha occ. eigenvalues -- -0.63379 -0.63379 -0.60229 -0.60229 -0.57878 Alpha occ. eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 Alpha virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10156 -0.05091 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03827 -0.03827 -0.03827 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19725 0.19725 0.19725 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43577 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46734 0.46734 0.46734 0.47401 0.56968 Alpha virt. eigenvalues -- 0.56968 0.57694 0.57694 0.57694 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71626 0.71626 0.71626 0.74112 Alpha virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09579 Alpha virt. eigenvalues -- 1.09579 1.09579 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23826 1.30729 1.30729 1.50580 1.50580 Alpha virt. eigenvalues -- 1.50580 1.75119 1.85230 1.85230 1.85230 Alpha virt. eigenvalues -- 1.85328 1.87433 1.87433 1.88005 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93274 1.93274 1.93274 1.96549 Alpha virt. eigenvalues -- 1.96549 1.96549 2.14688 2.14688 2.14688 Alpha virt. eigenvalues -- 2.19120 2.19120 2.19120 2.19421 2.19421 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61141 Alpha virt. eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67394 2.95838 3.00665 3.00665 Alpha virt. eigenvalues -- 3.00665 3.22463 3.22463 3.22463 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25159 3.25159 3.25159 3.34991 Alpha virt. eigenvalues -- 4.26250 4.27348 4.27348 4.27348 Beta occ. eigenvalues -- -77.34279 -10.37612 -10.37612 -10.37612 -10.37611 Beta occ. eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99280 Beta occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73300 -0.63379 Beta occ. eigenvalues -- -0.63379 -0.63379 -0.60229 -0.60229 -0.57878 Beta occ. eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 Beta virt. eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10156 -0.05091 Beta virt. eigenvalues -- -0.04129 -0.04129 -0.03827 -0.03827 -0.03827 Beta virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Beta virt. eigenvalues -- 0.02558 0.19725 0.19725 0.19725 0.24759 Beta virt. eigenvalues -- 0.24759 0.29671 0.43577 0.43577 0.43577 Beta virt. eigenvalues -- 0.46734 0.46734 0.46734 0.47401 0.56968 Beta virt. eigenvalues -- 0.56968 0.57694 0.57694 0.57694 0.68547 Beta virt. eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 Beta virt. eigenvalues -- 0.71106 0.71626 0.71626 0.71626 0.74112 Beta virt. eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09579 Beta virt. eigenvalues -- 1.09579 1.09579 1.22826 1.22826 1.22826 Beta virt. eigenvalues -- 1.23826 1.30729 1.30729 1.50580 1.50580 Beta virt. eigenvalues -- 1.50580 1.75119 1.85230 1.85230 1.85230 Beta virt. eigenvalues -- 1.85328 1.87433 1.87433 1.88005 1.88005 Beta virt. eigenvalues -- 1.88005 1.93274 1.93274 1.93274 1.96549 Beta virt. eigenvalues -- 1.96549 1.96549 2.14688 2.14688 2.14688 Beta virt. eigenvalues -- 2.19120 2.19120 2.19120 2.19421 2.19421 Beta virt. eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61141 Beta virt. eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67394 Beta virt. eigenvalues -- 2.67394 2.67394 2.95838 3.00665 3.00665 Beta virt. eigenvalues -- 3.00665 3.22463 3.22463 3.22463 3.24339 Beta virt. eigenvalues -- 3.24339 3.25159 3.25159 3.25159 3.34991 Beta virt. eigenvalues -- 4.26250 4.27348 4.27348 4.27348 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34279 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 24 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 25 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 29 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 30 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00777 0.00777 0.00777 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00135 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 61 9 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 62 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 63 2PX 0.00005 -0.00011 0.00011 -0.00016 0.00011 64 2PY -0.00005 0.00011 -0.00016 0.00011 -0.00011 65 2PZ 0.00005 -0.00016 0.00011 -0.00011 0.00011 66 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 67 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00135 68 3PY 0.00004 -0.00027 0.00047 -0.00027 0.00135 69 3PZ -0.00004 0.00047 -0.00027 0.00027 -0.00135 70 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 71 4YY -0.00004 0.00453 -0.00447 0.00453 -0.00452 72 4ZZ -0.00004 0.00447 -0.00453 0.00453 -0.00452 73 4XY 0.00008 -0.00008 0.00005 -0.00005 0.00012 74 4XZ -0.00008 0.00005 -0.00008 0.00005 -0.00012 75 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 76 10 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 77 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 78 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 79 3PY 0.00003 -0.00009 0.00006 -0.00001 0.00008 80 3PZ -0.00003 0.00006 -0.00009 0.00001 -0.00008 81 11 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 82 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 83 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 84 3PY -0.00001 0.00007 -0.00010 0.00007 -0.00009 85 3PZ -0.00003 0.00006 -0.00001 0.00009 -0.00008 86 12 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 87 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 88 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 89 3PY 0.00003 -0.00001 0.00006 -0.00009 0.00008 90 3PZ 0.00001 -0.00010 0.00007 -0.00007 0.00009 91 13 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 92 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 93 2PX -0.00005 0.00011 0.00011 -0.00016 -0.00011 94 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 95 2PZ 0.00005 -0.00016 -0.00011 0.00011 0.00011 96 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 97 3PX 0.00004 -0.00027 -0.00027 0.00047 0.00135 98 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 99 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00135 100 4XX -0.00004 0.00453 0.00453 -0.00447 -0.00452 101 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 102 4ZZ -0.00004 0.00447 0.00453 -0.00453 -0.00452 103 4XY 0.00008 -0.00008 -0.00005 0.00005 0.00012 104 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 105 4YZ -0.00008 0.00005 0.00005 -0.00008 -0.00012 106 14 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 107 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 108 3PX 0.00003 -0.00001 -0.00009 0.00006 0.00008 109 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 110 3PZ 0.00001 -0.00010 -0.00007 0.00007 0.00009 111 15 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 112 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 113 3PX -0.00001 0.00007 0.00007 -0.00010 -0.00009 114 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 115 3PZ -0.00003 0.00006 0.00009 -0.00001 -0.00008 116 16 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 117 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 118 3PX 0.00003 -0.00009 -0.00001 0.00006 0.00008 119 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 120 3PZ -0.00003 0.00006 0.00001 -0.00009 -0.00008 121 17 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 122 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 127 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 128 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 129 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 130 4S 0.00415 0.00000 0.00000 0.00000 0.01586 131 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 132 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 133 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 134 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 135 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 136 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 137 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99280 1 1 C 1S -0.00007 -0.00007 -0.00007 -0.00007 -0.07889 2 2S 0.00006 0.00070 0.00070 0.00070 0.14682 3 2PX 0.00030 0.00036 0.00013 0.00036 -0.02703 4 2PY 0.00030 0.00036 0.00036 0.00013 -0.02703 5 2PZ 0.00030 0.00013 0.00036 0.00036 -0.02703 6 3S -0.00138 -0.00293 -0.00293 -0.00293 0.13650 7 3PX -0.00075 0.00039 0.00010 0.00039 -0.01247 8 3PY -0.00075 0.00039 0.00039 0.00010 -0.01247 9 3PZ -0.00075 0.00010 0.00039 0.00039 -0.01247 10 4XX -0.00011 -0.00032 0.00013 -0.00032 -0.00150 11 4YY -0.00011 -0.00032 -0.00032 0.00013 -0.00150 12 4ZZ -0.00011 0.00013 -0.00032 -0.00032 -0.00150 13 4XY 0.00006 -0.00024 -0.00011 -0.00011 0.00364 14 4XZ 0.00006 -0.00011 -0.00011 -0.00024 0.00364 15 4YZ 0.00006 -0.00011 -0.00024 -0.00011 0.00364 16 2 H 1S 0.00016 0.00019 0.00028 0.00019 0.04308 17 2S 0.00179 0.00200 0.00003 0.00200 0.00896 18 3PX -0.00001 -0.00010 0.00006 -0.00010 0.00189 19 3PY -0.00016 -0.00023 -0.00004 -0.00014 -0.00332 20 3PZ -0.00016 -0.00014 -0.00004 -0.00023 -0.00332 21 3 H 1S 0.00016 0.00019 0.00019 0.00028 0.04308 22 2S 0.00179 0.00200 0.00200 0.00003 0.00896 23 3PX -0.00016 -0.00023 -0.00014 -0.00004 -0.00332 24 3PY -0.00001 -0.00010 -0.00010 0.00006 0.00189 25 3PZ -0.00016 -0.00014 -0.00023 -0.00004 -0.00332 26 4 H 1S 0.00016 0.00028 0.00019 0.00019 0.04308 27 2S 0.00179 0.00003 0.00200 0.00200 0.00896 28 3PX -0.00016 -0.00004 -0.00014 -0.00023 -0.00332 29 3PY -0.00016 -0.00004 -0.00023 -0.00014 -0.00332 30 3PZ -0.00001 0.00006 -0.00010 -0.00010 0.00189 31 5 C 1S -0.00007 -0.00007 0.00007 0.00007 -0.07889 32 2S 0.00006 0.00070 -0.00070 -0.00070 0.14682 33 2PX -0.00030 -0.00036 0.00013 0.00036 0.02703 34 2PY -0.00030 -0.00036 0.00036 0.00013 0.02703 35 2PZ 0.00030 0.00013 -0.00036 -0.00036 -0.02703 36 3S -0.00138 -0.00293 0.00293 0.00293 0.13650 37 3PX 0.00075 -0.00039 0.00010 0.00039 0.01247 38 3PY 0.00075 -0.00039 0.00039 0.00010 0.01247 39 3PZ -0.00075 0.00010 -0.00039 -0.00039 -0.01247 40 4XX -0.00011 -0.00032 -0.00013 0.00032 -0.00150 41 4YY -0.00011 -0.00032 0.00032 -0.00013 -0.00150 42 4ZZ -0.00011 0.00013 0.00032 0.00032 -0.00150 43 4XY 0.00006 -0.00024 0.00011 0.00011 0.00364 44 4XZ -0.00006 0.00011 -0.00011 -0.00024 -0.00364 45 4YZ -0.00006 0.00011 -0.00024 -0.00011 -0.00364 46 6 H 1S 0.00016 0.00019 -0.00019 -0.00028 0.04308 47 2S 0.00179 0.00200 -0.00200 -0.00003 0.00896 48 3PX 0.00016 0.00023 -0.00014 -0.00004 0.00332 49 3PY 0.00001 0.00010 -0.00010 0.00006 -0.00189 50 3PZ -0.00016 -0.00014 0.00023 0.00004 -0.00332 51 7 H 1S 0.00016 0.00028 -0.00019 -0.00019 0.04308 52 2S 0.00179 0.00003 -0.00200 -0.00200 0.00896 53 3PX 0.00016 0.00004 -0.00014 -0.00023 0.00332 54 3PY 0.00016 0.00004 -0.00023 -0.00014 0.00332 55 3PZ -0.00001 0.00006 0.00010 0.00010 0.00189 56 8 H 1S 0.00016 0.00019 -0.00028 -0.00019 0.04308 57 2S 0.00179 0.00200 -0.00003 -0.00200 0.00896 58 3PX 0.00001 0.00010 0.00006 -0.00010 -0.00189 59 3PY 0.00016 0.00023 -0.00004 -0.00014 0.00332 60 3PZ -0.00016 -0.00014 0.00004 0.00023 -0.00332 61 9 C 1S -0.00007 0.00007 0.00007 -0.00007 -0.07889 62 2S 0.00006 -0.00070 -0.00070 0.00070 0.14682 63 2PX -0.00030 0.00036 0.00013 -0.00036 0.02703 64 2PY 0.00030 -0.00036 -0.00036 0.00013 -0.02703 65 2PZ -0.00030 0.00013 0.00036 -0.00036 0.02703 66 3S -0.00138 0.00293 0.00293 -0.00293 0.13650 67 3PX 0.00075 0.00039 0.00010 -0.00039 0.01247 68 3PY -0.00075 -0.00039 -0.00039 0.00010 -0.01247 69 3PZ 0.00075 0.00010 0.00039 -0.00039 0.01247 70 4XX -0.00011 0.00032 -0.00013 -0.00032 -0.00150 71 4YY -0.00011 0.00032 0.00032 0.00013 -0.00150 72 4ZZ -0.00011 -0.00013 0.00032 -0.00032 -0.00150 73 4XY -0.00006 -0.00024 -0.00011 0.00011 -0.00364 74 4XZ 0.00006 0.00011 0.00011 -0.00024 0.00364 75 4YZ -0.00006 -0.00011 -0.00024 0.00011 -0.00364 76 10 H 1S 0.00016 -0.00019 -0.00028 0.00019 0.04308 77 2S 0.00179 -0.00200 -0.00003 0.00200 0.00896 78 3PX 0.00001 -0.00010 0.00006 0.00010 -0.00189 79 3PY -0.00016 0.00023 0.00004 -0.00014 -0.00332 80 3PZ 0.00016 -0.00014 -0.00004 0.00023 0.00332 81 11 H 1S 0.00016 -0.00019 -0.00019 0.00028 0.04308 82 2S 0.00179 -0.00200 -0.00200 0.00003 0.00896 83 3PX 0.00016 -0.00023 -0.00014 0.00004 0.00332 84 3PY -0.00001 0.00010 0.00010 0.00006 0.00189 85 3PZ 0.00016 -0.00014 -0.00023 0.00004 0.00332 86 12 H 1S 0.00016 -0.00028 -0.00019 0.00019 0.04308 87 2S 0.00179 -0.00003 -0.00200 0.00200 0.00896 88 3PX 0.00016 -0.00004 -0.00014 0.00023 0.00332 89 3PY -0.00016 0.00004 0.00023 -0.00014 -0.00332 90 3PZ 0.00001 0.00006 -0.00010 0.00010 -0.00189 91 13 C 1S -0.00007 0.00007 -0.00007 0.00007 -0.07889 92 2S 0.00006 -0.00070 0.00070 -0.00070 0.14682 93 2PX 0.00030 -0.00036 0.00013 -0.00036 -0.02703 94 2PY -0.00030 0.00036 -0.00036 0.00013 0.02703 95 2PZ -0.00030 0.00013 -0.00036 0.00036 0.02703 96 3S -0.00138 0.00293 -0.00293 0.00293 0.13650 97 3PX -0.00075 -0.00039 0.00010 -0.00039 -0.01247 98 3PY 0.00075 0.00039 -0.00039 0.00010 0.01247 99 3PZ 0.00075 0.00010 -0.00039 0.00039 0.01247 100 4XX -0.00011 0.00032 0.00013 0.00032 -0.00150 101 4YY -0.00011 0.00032 -0.00032 -0.00013 -0.00150 102 4ZZ -0.00011 -0.00013 -0.00032 0.00032 -0.00150 103 4XY -0.00006 -0.00024 0.00011 -0.00011 -0.00364 104 4XZ -0.00006 -0.00011 0.00011 -0.00024 -0.00364 105 4YZ 0.00006 0.00011 -0.00024 0.00011 0.00364 106 14 H 1S 0.00016 -0.00028 0.00019 -0.00019 0.04308 107 2S 0.00179 -0.00003 0.00200 -0.00200 0.00896 108 3PX -0.00016 0.00004 -0.00014 0.00023 -0.00332 109 3PY 0.00016 -0.00004 0.00023 -0.00014 0.00332 110 3PZ 0.00001 0.00006 0.00010 -0.00010 -0.00189 111 15 H 1S 0.00016 -0.00019 0.00028 -0.00019 0.04308 112 2S 0.00179 -0.00200 0.00003 -0.00200 0.00896 113 3PX -0.00001 0.00010 0.00006 0.00010 0.00189 114 3PY 0.00016 -0.00023 0.00004 -0.00014 0.00332 115 3PZ 0.00016 -0.00014 0.00004 -0.00023 0.00332 116 16 H 1S 0.00016 -0.00019 0.00019 -0.00028 0.04308 117 2S 0.00179 -0.00200 0.00200 -0.00003 0.00896 118 3PX -0.00016 0.00023 -0.00014 0.00004 -0.00332 119 3PY 0.00001 -0.00010 0.00010 0.00006 -0.00189 120 3PZ 0.00016 -0.00014 0.00023 -0.00004 0.00332 121 17 P 1S -0.27410 0.00000 0.00000 0.00000 0.04870 122 2S 1.02363 0.00000 0.00000 0.00000 -0.22113 123 2PX 0.00000 0.00000 0.99156 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.99156 0.00000 125 2PZ 0.00000 0.99156 0.00000 0.00000 0.00000 126 3S 0.07955 0.00000 0.00000 0.00000 0.44452 127 3PX 0.00000 0.00000 0.03079 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.03079 0.00000 129 3PZ 0.00000 0.03079 0.00000 0.00000 0.00000 130 4S -0.02337 0.00000 0.00000 0.00000 0.04209 131 4PX 0.00000 0.00000 -0.01051 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.01051 0.00000 133 4PZ 0.00000 -0.01051 0.00000 0.00000 0.00000 134 5XX -0.01862 0.00000 0.00000 0.00000 -0.00136 135 5YY -0.01862 0.00000 0.00000 0.00000 -0.00136 136 5ZZ -0.01862 0.00000 0.00000 0.00000 -0.00136 137 5XY 0.00000 0.00122 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00122 0.00000 139 5YZ 0.00000 0.00000 0.00122 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73300 -0.63379 1 1 C 1S -0.10048 -0.10048 -0.10048 0.05483 0.01266 2 2S 0.19377 0.19377 0.19377 -0.10911 -0.02084 3 2PX -0.00403 -0.00403 0.01160 -0.08709 0.09962 4 2PY -0.00403 0.01160 -0.00403 -0.08709 -0.13115 5 2PZ 0.01160 -0.00403 -0.00403 -0.08709 -0.13115 6 3S 0.18833 0.18833 0.18833 -0.12179 -0.06151 7 3PX -0.00552 -0.00552 -0.00221 -0.02258 0.04726 8 3PY -0.00552 -0.00221 -0.00552 -0.02258 -0.04212 9 3PZ -0.00221 -0.00552 -0.00552 -0.02258 -0.04212 10 4XX -0.00346 -0.00346 -0.00450 0.00321 -0.00282 11 4YY -0.00346 -0.00450 -0.00346 0.00321 0.00358 12 4ZZ -0.00450 -0.00346 -0.00346 0.00321 0.00358 13 4XY 0.00078 -0.00010 -0.00010 0.00602 0.00477 14 4XZ -0.00010 0.00078 -0.00010 0.00602 0.00477 15 4YZ -0.00010 -0.00010 0.00078 0.00602 -0.00259 16 2 H 1S 0.07225 0.07225 0.06419 -0.07239 -0.13670 17 2S 0.02225 0.02225 0.01430 -0.04161 -0.09479 18 3PX 0.00348 0.00348 0.00384 -0.00475 -0.00231 19 3PY -0.00457 -0.00396 -0.00354 0.00179 0.00313 20 3PZ -0.00396 -0.00457 -0.00354 0.00179 0.00313 21 3 H 1S 0.07225 0.06419 0.07225 -0.07239 0.02636 22 2S 0.02225 0.01430 0.02225 -0.04161 0.01558 23 3PX -0.00457 -0.00354 -0.00396 0.00179 0.00055 24 3PY 0.00348 0.00384 0.00348 -0.00475 -0.00285 25 3PZ -0.00396 -0.00354 -0.00457 0.00179 -0.00370 26 4 H 1S 0.06419 0.07225 0.07225 -0.07239 0.02636 27 2S 0.01430 0.02225 0.02225 -0.04161 0.01558 28 3PX -0.00354 -0.00457 -0.00396 0.00179 0.00055 29 3PY -0.00354 -0.00396 -0.00457 0.00179 -0.00370 30 3PZ 0.00384 0.00348 0.00348 -0.00475 -0.00285 31 5 C 1S -0.10048 0.10048 0.10048 0.05483 -0.01266 32 2S 0.19377 -0.19377 -0.19377 -0.10911 0.02084 33 2PX 0.00403 -0.00403 0.01160 0.08709 0.09962 34 2PY 0.00403 0.01160 -0.00403 0.08709 -0.13115 35 2PZ 0.01160 0.00403 0.00403 -0.08709 0.13115 36 3S 0.18833 -0.18833 -0.18833 -0.12179 0.06151 37 3PX 0.00552 -0.00552 -0.00221 0.02258 0.04726 38 3PY 0.00552 -0.00221 -0.00552 0.02258 -0.04212 39 3PZ -0.00221 0.00552 0.00552 -0.02258 0.04212 40 4XX -0.00346 0.00346 0.00450 0.00321 0.00282 41 4YY -0.00346 0.00450 0.00346 0.00321 -0.00358 42 4ZZ -0.00450 0.00346 0.00346 0.00321 -0.00358 43 4XY 0.00078 0.00010 0.00010 0.00602 -0.00477 44 4XZ 0.00010 0.00078 -0.00010 -0.00602 0.00477 45 4YZ 0.00010 -0.00010 0.00078 -0.00602 -0.00259 46 6 H 1S 0.07225 -0.06419 -0.07225 -0.07239 -0.02636 47 2S 0.02225 -0.01430 -0.02225 -0.04161 -0.01558 48 3PX 0.00457 -0.00354 -0.00396 -0.00179 0.00055 49 3PY -0.00348 0.00384 0.00348 0.00475 -0.00285 50 3PZ -0.00396 0.00354 0.00457 0.00179 0.00370 51 7 H 1S 0.06419 -0.07225 -0.07225 -0.07239 -0.02636 52 2S 0.01430 -0.02225 -0.02225 -0.04161 -0.01558 53 3PX 0.00354 -0.00457 -0.00396 -0.00179 0.00055 54 3PY 0.00354 -0.00396 -0.00457 -0.00179 -0.00370 55 3PZ 0.00384 -0.00348 -0.00348 -0.00475 0.00285 56 8 H 1S 0.07225 -0.07225 -0.06419 -0.07239 0.13670 57 2S 0.02225 -0.02225 -0.01430 -0.04161 0.09479 58 3PX -0.00348 0.00348 0.00384 0.00475 -0.00231 59 3PY 0.00457 -0.00396 -0.00354 -0.00179 0.00313 60 3PZ -0.00396 0.00457 0.00354 0.00179 -0.00313 61 9 C 1S 0.10048 -0.10048 0.10048 0.05483 -0.01266 62 2S -0.19377 0.19377 -0.19377 -0.10911 0.02084 63 2PX -0.00403 0.00403 0.01160 0.08709 0.09962 64 2PY 0.00403 0.01160 0.00403 -0.08709 0.13115 65 2PZ 0.01160 0.00403 -0.00403 0.08709 -0.13115 66 3S -0.18833 0.18833 -0.18833 -0.12179 0.06151 67 3PX -0.00552 0.00552 -0.00221 0.02258 0.04726 68 3PY 0.00552 -0.00221 0.00552 -0.02258 0.04212 69 3PZ -0.00221 0.00552 -0.00552 0.02258 -0.04212 70 4XX 0.00346 -0.00346 0.00450 0.00321 0.00282 71 4YY 0.00346 -0.00450 0.00346 0.00321 -0.00358 72 4ZZ 0.00450 -0.00346 0.00346 0.00321 -0.00358 73 4XY 0.00078 0.00010 -0.00010 -0.00602 0.00477 74 4XZ 0.00010 0.00078 0.00010 0.00602 -0.00477 75 4YZ -0.00010 0.00010 0.00078 -0.00602 -0.00259 76 10 H 1S -0.07225 0.07225 -0.06419 -0.07239 0.13670 77 2S -0.02225 0.02225 -0.01430 -0.04161 0.09479 78 3PX 0.00348 -0.00348 0.00384 0.00475 -0.00231 79 3PY 0.00457 -0.00396 0.00354 0.00179 -0.00313 80 3PZ -0.00396 0.00457 -0.00354 -0.00179 0.00313 81 11 H 1S -0.07225 0.06419 -0.07225 -0.07239 -0.02636 82 2S -0.02225 0.01430 -0.02225 -0.04161 -0.01558 83 3PX -0.00457 0.00354 -0.00396 -0.00179 0.00055 84 3PY -0.00348 0.00384 -0.00348 -0.00475 0.00285 85 3PZ -0.00396 0.00354 -0.00457 -0.00179 -0.00370 86 12 H 1S -0.06419 0.07225 -0.07225 -0.07239 -0.02636 87 2S -0.01430 0.02225 -0.02225 -0.04161 -0.01558 88 3PX -0.00354 0.00457 -0.00396 -0.00179 0.00055 89 3PY 0.00354 -0.00396 0.00457 0.00179 0.00370 90 3PZ 0.00384 -0.00348 0.00348 0.00475 -0.00285 91 13 C 1S 0.10048 0.10048 -0.10048 0.05483 0.01266 92 2S -0.19377 -0.19377 0.19377 -0.10911 -0.02084 93 2PX 0.00403 0.00403 0.01160 -0.08709 0.09962 94 2PY -0.00403 0.01160 0.00403 0.08709 0.13115 95 2PZ 0.01160 -0.00403 0.00403 0.08709 0.13115 96 3S -0.18833 -0.18833 0.18833 -0.12179 -0.06151 97 3PX 0.00552 0.00552 -0.00221 -0.02258 0.04726 98 3PY -0.00552 -0.00221 0.00552 0.02258 0.04212 99 3PZ -0.00221 -0.00552 0.00552 0.02258 0.04212 100 4XX 0.00346 0.00346 -0.00450 0.00321 -0.00282 101 4YY 0.00346 0.00450 -0.00346 0.00321 0.00358 102 4ZZ 0.00450 0.00346 -0.00346 0.00321 0.00358 103 4XY 0.00078 -0.00010 0.00010 -0.00602 -0.00477 104 4XZ -0.00010 0.00078 0.00010 -0.00602 -0.00477 105 4YZ 0.00010 0.00010 0.00078 0.00602 -0.00259 106 14 H 1S -0.06419 -0.07225 0.07225 -0.07239 0.02636 107 2S -0.01430 -0.02225 0.02225 -0.04161 0.01558 108 3PX 0.00354 0.00457 -0.00396 0.00179 0.00055 109 3PY -0.00354 -0.00396 0.00457 -0.00179 0.00370 110 3PZ 0.00384 0.00348 -0.00348 0.00475 0.00285 111 15 H 1S -0.07225 -0.07225 0.06419 -0.07239 -0.13670 112 2S -0.02225 -0.02225 0.01430 -0.04161 -0.09479 113 3PX -0.00348 -0.00348 0.00384 -0.00475 -0.00231 114 3PY -0.00457 -0.00396 0.00354 -0.00179 -0.00313 115 3PZ -0.00396 -0.00457 0.00354 -0.00179 -0.00313 116 16 H 1S -0.07225 -0.06419 0.07225 -0.07239 0.02636 117 2S -0.02225 -0.01430 0.02225 -0.04161 0.01558 118 3PX 0.00457 0.00354 -0.00396 0.00179 0.00055 119 3PY 0.00348 0.00384 -0.00348 0.00475 0.00285 120 3PZ -0.00396 -0.00354 0.00457 -0.00179 0.00370 121 17 P 1S 0.00000 0.00000 0.00000 0.04867 0.00000 122 2S 0.00000 0.00000 0.00000 -0.21778 0.00000 123 2PX 0.00000 0.00000 -0.07497 0.00000 -0.10871 124 2PY 0.00000 -0.07497 0.00000 0.00000 0.00000 125 2PZ -0.07497 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.50099 0.00000 127 3PX 0.00000 0.00000 0.16762 0.00000 0.27212 128 3PY 0.00000 0.16762 0.00000 0.00000 0.00000 129 3PZ 0.16762 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.20424 0.00000 131 4PX 0.00000 0.00000 -0.00385 0.00000 0.14674 132 4PY 0.00000 -0.00385 0.00000 0.00000 0.00000 133 4PZ -0.00385 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.00695 0.00000 135 5YY 0.00000 0.00000 0.00000 -0.00695 0.00000 136 5ZZ 0.00000 0.00000 0.00000 -0.00695 0.00000 137 5XY 0.03681 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.03681 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.03681 0.00000 -0.00843 16 17 18 19 20 (T2)--O (T2)--O (E)--O (E)--O (T1)--O Eigenvalues -- -0.63379 -0.63379 -0.60229 -0.60229 -0.57878 1 1 C 1S 0.01266 0.01266 0.00000 0.00000 0.00000 2 2S -0.02084 -0.02084 0.00000 0.00000 0.00000 3 2PX -0.13115 -0.13115 0.17276 -0.06546 0.16566 4 2PY -0.13115 0.09962 -0.02969 0.18235 -0.16566 5 2PZ 0.09962 -0.13115 -0.14307 -0.11689 0.00000 6 3S -0.06151 -0.06151 0.00000 0.00000 0.00000 7 3PX -0.04212 -0.04212 0.10045 -0.03806 0.08168 8 3PY -0.04212 0.04726 -0.01726 0.10603 -0.08168 9 3PZ 0.04726 -0.04212 -0.08319 -0.06796 0.00000 10 4XX 0.00358 0.00358 -0.00275 0.00104 -0.00182 11 4YY 0.00358 -0.00282 0.00047 -0.00290 0.00182 12 4ZZ -0.00282 0.00358 0.00228 0.00186 0.00000 13 4XY -0.00259 0.00477 0.00526 0.00430 0.00000 14 4XZ 0.00477 -0.00259 0.00109 -0.00670 0.00808 15 4YZ 0.00477 0.00477 -0.00635 0.00241 -0.00808 16 2 H 1S 0.02636 0.02636 -0.12351 0.04680 -0.12420 17 2S 0.01558 0.01558 -0.07622 0.02888 -0.09009 18 3PX -0.00285 -0.00285 -0.00038 0.00014 -0.00060 19 3PY -0.00370 0.00055 0.00384 0.00156 0.00114 20 3PZ 0.00055 -0.00370 0.00184 -0.00371 0.00410 21 3 H 1S 0.02636 -0.13670 0.02122 -0.13036 0.12420 22 2S 0.01558 -0.09479 0.01310 -0.08045 0.09009 23 3PX -0.00370 0.00313 0.00229 0.00345 -0.00114 24 3PY -0.00285 -0.00231 0.00007 -0.00040 0.00060 25 3PZ 0.00055 0.00313 -0.00327 0.00254 -0.00410 26 4 H 1S -0.13670 0.02636 0.10228 0.08356 0.00000 27 2S -0.09479 0.01558 0.06312 0.05157 0.00000 28 3PX 0.00313 -0.00370 -0.00057 -0.00410 0.00264 29 3PY 0.00313 0.00055 -0.00414 0.00026 -0.00264 30 3PZ -0.00231 -0.00285 0.00031 0.00026 0.00000 31 5 C 1S 0.01266 -0.01266 0.00000 0.00000 0.00000 32 2S -0.02084 0.02084 0.00000 0.00000 0.00000 33 2PX 0.13115 -0.13115 -0.17276 0.06546 -0.16566 34 2PY 0.13115 0.09962 0.02969 -0.18235 0.16566 35 2PZ 0.09962 0.13115 -0.14307 -0.11689 0.00000 36 3S -0.06151 0.06151 0.00000 0.00000 0.00000 37 3PX 0.04212 -0.04212 -0.10045 0.03806 -0.08168 38 3PY 0.04212 0.04726 0.01726 -0.10603 0.08168 39 3PZ 0.04726 0.04212 -0.08319 -0.06796 0.00000 40 4XX 0.00358 -0.00358 -0.00275 0.00104 -0.00182 41 4YY 0.00358 0.00282 0.00047 -0.00290 0.00182 42 4ZZ -0.00282 -0.00358 0.00228 0.00186 0.00000 43 4XY -0.00259 -0.00477 0.00526 0.00430 0.00000 44 4XZ -0.00477 -0.00259 -0.00109 0.00670 -0.00808 45 4YZ -0.00477 0.00477 0.00635 -0.00241 0.00808 46 6 H 1S 0.02636 0.13670 0.02122 -0.13036 0.12420 47 2S 0.01558 0.09479 0.01310 -0.08045 0.09009 48 3PX 0.00370 0.00313 -0.00229 -0.00345 0.00114 49 3PY 0.00285 -0.00231 -0.00007 0.00040 -0.00060 50 3PZ 0.00055 -0.00313 -0.00327 0.00254 -0.00410 51 7 H 1S -0.13670 -0.02636 0.10228 0.08356 0.00000 52 2S -0.09479 -0.01558 0.06312 0.05157 0.00000 53 3PX -0.00313 -0.00370 0.00057 0.00410 -0.00264 54 3PY -0.00313 0.00055 0.00414 -0.00026 0.00264 55 3PZ -0.00231 0.00285 0.00031 0.00026 0.00000 56 8 H 1S 0.02636 -0.02636 -0.12351 0.04680 -0.12420 57 2S 0.01558 -0.01558 -0.07622 0.02888 -0.09009 58 3PX 0.00285 -0.00285 0.00038 -0.00014 0.00060 59 3PY 0.00370 0.00055 -0.00384 -0.00156 -0.00114 60 3PZ 0.00055 0.00370 0.00184 -0.00371 0.00410 61 9 C 1S -0.01266 0.01266 0.00000 0.00000 0.00000 62 2S 0.02084 -0.02084 0.00000 0.00000 0.00000 63 2PX -0.13115 0.13115 -0.17276 0.06546 0.16566 64 2PY 0.13115 0.09962 -0.02969 0.18235 0.16566 65 2PZ 0.09962 0.13115 0.14307 0.11689 0.00000 66 3S 0.06151 -0.06151 0.00000 0.00000 0.00000 67 3PX -0.04212 0.04212 -0.10045 0.03806 0.08168 68 3PY 0.04212 0.04726 -0.01726 0.10603 0.08168 69 3PZ 0.04726 0.04212 0.08319 0.06796 0.00000 70 4XX -0.00358 0.00358 -0.00275 0.00104 0.00182 71 4YY -0.00358 -0.00282 0.00047 -0.00290 -0.00182 72 4ZZ 0.00282 0.00358 0.00228 0.00186 0.00000 73 4XY -0.00259 -0.00477 -0.00526 -0.00430 0.00000 74 4XZ -0.00477 -0.00259 0.00109 -0.00670 -0.00808 75 4YZ 0.00477 -0.00477 0.00635 -0.00241 -0.00808 76 10 H 1S -0.02636 0.02636 -0.12351 0.04680 0.12420 77 2S -0.01558 0.01558 -0.07622 0.02888 0.09009 78 3PX -0.00285 0.00285 0.00038 -0.00014 -0.00060 79 3PY 0.00370 0.00055 0.00384 0.00156 -0.00114 80 3PZ 0.00055 0.00370 -0.00184 0.00371 0.00410 81 11 H 1S -0.02636 -0.13670 0.02122 -0.13036 -0.12420 82 2S -0.01558 -0.09479 0.01310 -0.08045 -0.09009 83 3PX -0.00370 -0.00313 -0.00229 -0.00345 -0.00114 84 3PY 0.00285 -0.00231 0.00007 -0.00040 -0.00060 85 3PZ 0.00055 -0.00313 0.00327 -0.00254 -0.00410 86 12 H 1S 0.13670 0.02636 0.10228 0.08356 0.00000 87 2S 0.09479 0.01558 0.06312 0.05157 0.00000 88 3PX 0.00313 0.00370 0.00057 0.00410 0.00264 89 3PY -0.00313 0.00055 -0.00414 0.00026 0.00264 90 3PZ -0.00231 0.00285 -0.00031 -0.00026 0.00000 91 13 C 1S -0.01266 -0.01266 0.00000 0.00000 0.00000 92 2S 0.02084 0.02084 0.00000 0.00000 0.00000 93 2PX 0.13115 0.13115 0.17276 -0.06546 -0.16566 94 2PY -0.13115 0.09962 0.02969 -0.18235 -0.16566 95 2PZ 0.09962 -0.13115 0.14307 0.11689 0.00000 96 3S 0.06151 0.06151 0.00000 0.00000 0.00000 97 3PX 0.04212 0.04212 0.10045 -0.03806 -0.08168 98 3PY -0.04212 0.04726 0.01726 -0.10603 -0.08168 99 3PZ 0.04726 -0.04212 0.08319 0.06796 0.00000 100 4XX -0.00358 -0.00358 -0.00275 0.00104 0.00182 101 4YY -0.00358 0.00282 0.00047 -0.00290 -0.00182 102 4ZZ 0.00282 -0.00358 0.00228 0.00186 0.00000 103 4XY -0.00259 0.00477 -0.00526 -0.00430 0.00000 104 4XZ 0.00477 -0.00259 -0.00109 0.00670 0.00808 105 4YZ -0.00477 -0.00477 -0.00635 0.00241 0.00808 106 14 H 1S 0.13670 -0.02636 0.10228 0.08356 0.00000 107 2S 0.09479 -0.01558 0.06312 0.05157 0.00000 108 3PX -0.00313 0.00370 -0.00057 -0.00410 -0.00264 109 3PY 0.00313 0.00055 0.00414 -0.00026 -0.00264 110 3PZ -0.00231 -0.00285 -0.00031 -0.00026 0.00000 111 15 H 1S -0.02636 -0.02636 -0.12351 0.04680 0.12420 112 2S -0.01558 -0.01558 -0.07622 0.02888 0.09009 113 3PX 0.00285 0.00285 -0.00038 0.00014 0.00060 114 3PY -0.00370 0.00055 -0.00384 -0.00156 0.00114 115 3PZ 0.00055 -0.00370 -0.00184 0.00371 0.00410 116 16 H 1S -0.02636 0.13670 0.02122 -0.13036 -0.12420 117 2S -0.01558 0.09479 0.01310 -0.08045 -0.09009 118 3PX 0.00370 -0.00313 0.00229 0.00345 0.00114 119 3PY -0.00285 -0.00231 -0.00007 0.00040 0.00060 120 3PZ 0.00055 0.00313 0.00327 -0.00254 -0.00410 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.10871 0.00000 0.00000 0.00000 125 2PZ -0.10871 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.27212 0.00000 0.00000 0.00000 129 3PZ 0.27212 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.14674 0.00000 0.00000 0.00000 133 4PZ 0.14674 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.04863 -0.01843 0.00000 135 5YY 0.00000 0.00000 -0.00836 0.05133 0.00000 136 5ZZ 0.00000 0.00000 -0.04027 -0.03290 0.00000 137 5XY -0.00843 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 -0.00843 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--O (T1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 1 1 C 1S 0.00000 0.00000 -0.00875 -0.00875 -0.00875 2 2S 0.00000 0.00000 0.01558 0.01558 0.01558 3 2PX 0.16566 0.00000 -0.07391 -0.21566 -0.07391 4 2PY 0.00000 0.16566 -0.21566 -0.07391 -0.07391 5 2PZ -0.16566 -0.16566 -0.07391 -0.07391 -0.21566 6 3S 0.00000 0.00000 0.06325 0.06325 0.06325 7 3PX 0.08168 0.00000 -0.04541 -0.10433 -0.04541 8 3PY 0.00000 0.08168 -0.10433 -0.04541 -0.04541 9 3PZ -0.08168 -0.08168 -0.04541 -0.04541 -0.10433 10 4XX -0.00182 0.00000 0.00054 -0.00122 0.00054 11 4YY 0.00000 -0.00182 -0.00122 0.00054 0.00054 12 4ZZ 0.00182 0.00182 0.00054 0.00054 -0.00122 13 4XY 0.00808 0.00808 0.00173 0.00173 0.01232 14 4XZ 0.00000 -0.00808 0.01232 0.00173 0.00173 15 4YZ -0.00808 0.00000 0.00173 0.01232 0.00173 16 2 H 1S -0.12420 0.00000 -0.08077 0.03849 -0.08077 17 2S -0.09009 0.00000 -0.07438 0.03603 -0.07438 18 3PX -0.00060 0.00000 -0.00399 -0.00312 -0.00399 19 3PY 0.00410 0.00264 -0.00175 -0.00238 0.00086 20 3PZ 0.00114 -0.00264 0.00086 -0.00238 -0.00175 21 3 H 1S 0.00000 -0.12420 0.03849 -0.08077 -0.08077 22 2S 0.00000 -0.09009 0.03603 -0.07438 -0.07438 23 3PX 0.00264 0.00410 -0.00238 -0.00175 0.00086 24 3PY 0.00000 -0.00060 -0.00312 -0.00399 -0.00399 25 3PZ -0.00264 0.00114 -0.00238 0.00086 -0.00175 26 4 H 1S 0.12420 0.12420 -0.08077 -0.08077 0.03849 27 2S 0.09009 0.09009 -0.07438 -0.07438 0.03603 28 3PX -0.00114 -0.00410 0.00086 -0.00175 -0.00238 29 3PY -0.00410 -0.00114 -0.00175 0.00086 -0.00238 30 3PZ 0.00060 0.00060 -0.00399 -0.00399 -0.00312 31 5 C 1S 0.00000 0.00000 0.00875 0.00875 -0.00875 32 2S 0.00000 0.00000 -0.01558 -0.01558 0.01558 33 2PX 0.16566 0.00000 -0.07391 -0.21566 0.07391 34 2PY 0.00000 0.16566 -0.21566 -0.07391 0.07391 35 2PZ 0.16566 0.16566 0.07391 0.07391 -0.21566 36 3S 0.00000 0.00000 -0.06325 -0.06325 0.06325 37 3PX 0.08168 0.00000 -0.04541 -0.10433 0.04541 38 3PY 0.00000 0.08168 -0.10433 -0.04541 0.04541 39 3PZ 0.08168 0.08168 0.04541 0.04541 -0.10433 40 4XX 0.00182 0.00000 -0.00054 0.00122 0.00054 41 4YY 0.00000 0.00182 0.00122 -0.00054 0.00054 42 4ZZ -0.00182 -0.00182 -0.00054 -0.00054 -0.00122 43 4XY -0.00808 -0.00808 -0.00173 -0.00173 0.01232 44 4XZ 0.00000 -0.00808 0.01232 0.00173 -0.00173 45 4YZ -0.00808 0.00000 0.00173 0.01232 -0.00173 46 6 H 1S 0.00000 0.12420 -0.03849 0.08077 -0.08077 47 2S 0.00000 0.09009 -0.03603 0.07438 -0.07438 48 3PX 0.00264 0.00410 -0.00238 -0.00175 -0.00086 49 3PY 0.00000 -0.00060 -0.00312 -0.00399 0.00399 50 3PZ 0.00264 -0.00114 0.00238 -0.00086 -0.00175 51 7 H 1S -0.12420 -0.12420 0.08077 0.08077 0.03849 52 2S -0.09009 -0.09009 0.07438 0.07438 0.03603 53 3PX -0.00114 -0.00410 0.00086 -0.00175 0.00238 54 3PY -0.00410 -0.00114 -0.00175 0.00086 0.00238 55 3PZ -0.00060 -0.00060 0.00399 0.00399 -0.00312 56 8 H 1S 0.12420 0.00000 0.08077 -0.03849 -0.08077 57 2S 0.09009 0.00000 0.07438 -0.03603 -0.07438 58 3PX -0.00060 0.00000 -0.00399 -0.00312 0.00399 59 3PY 0.00410 0.00264 -0.00175 -0.00238 -0.00086 60 3PZ -0.00114 0.00264 -0.00086 0.00238 -0.00175 61 9 C 1S 0.00000 0.00000 -0.00875 0.00875 0.00875 62 2S 0.00000 0.00000 0.01558 -0.01558 -0.01558 63 2PX -0.16566 0.00000 0.07391 -0.21566 -0.07391 64 2PY 0.00000 -0.16566 -0.21566 0.07391 0.07391 65 2PZ 0.16566 -0.16566 0.07391 -0.07391 -0.21566 66 3S 0.00000 0.00000 0.06325 -0.06325 -0.06325 67 3PX -0.08168 0.00000 0.04541 -0.10433 -0.04541 68 3PY 0.00000 -0.08168 -0.10433 0.04541 0.04541 69 3PZ 0.08168 -0.08168 0.04541 -0.04541 -0.10433 70 4XX -0.00182 0.00000 0.00054 0.00122 -0.00054 71 4YY 0.00000 0.00182 -0.00122 -0.00054 -0.00054 72 4ZZ 0.00182 -0.00182 0.00054 -0.00054 0.00122 73 4XY -0.00808 0.00808 -0.00173 0.00173 0.01232 74 4XZ 0.00000 0.00808 0.01232 -0.00173 -0.00173 75 4YZ 0.00808 0.00000 -0.00173 0.01232 0.00173 76 10 H 1S -0.12420 0.00000 -0.08077 -0.03849 0.08077 77 2S -0.09009 0.00000 -0.07438 -0.03603 0.07438 78 3PX 0.00060 0.00000 0.00399 -0.00312 -0.00399 79 3PY 0.00410 -0.00264 -0.00175 0.00238 -0.00086 80 3PZ -0.00114 -0.00264 -0.00086 -0.00238 -0.00175 81 11 H 1S 0.00000 0.12420 0.03849 0.08077 0.08077 82 2S 0.00000 0.09009 0.03603 0.07438 0.07438 83 3PX -0.00264 0.00410 0.00238 -0.00175 0.00086 84 3PY 0.00000 0.00060 -0.00312 0.00399 0.00399 85 3PZ 0.00264 0.00114 0.00238 0.00086 -0.00175 86 12 H 1S 0.12420 -0.12420 -0.08077 0.08077 -0.03849 87 2S 0.09009 -0.09009 -0.07438 0.07438 -0.03603 88 3PX 0.00114 -0.00410 -0.00086 -0.00175 -0.00238 89 3PY -0.00410 0.00114 -0.00175 -0.00086 0.00238 90 3PZ -0.00060 0.00060 0.00399 -0.00399 -0.00312 91 13 C 1S 0.00000 0.00000 0.00875 -0.00875 0.00875 92 2S 0.00000 0.00000 -0.01558 0.01558 -0.01558 93 2PX -0.16566 0.00000 0.07391 -0.21566 0.07391 94 2PY 0.00000 -0.16566 -0.21566 0.07391 -0.07391 95 2PZ -0.16566 0.16566 -0.07391 0.07391 -0.21566 96 3S 0.00000 0.00000 -0.06325 0.06325 -0.06325 97 3PX -0.08168 0.00000 0.04541 -0.10433 0.04541 98 3PY 0.00000 -0.08168 -0.10433 0.04541 -0.04541 99 3PZ -0.08168 0.08168 -0.04541 0.04541 -0.10433 100 4XX 0.00182 0.00000 -0.00054 -0.00122 -0.00054 101 4YY 0.00000 -0.00182 0.00122 0.00054 -0.00054 102 4ZZ -0.00182 0.00182 -0.00054 0.00054 0.00122 103 4XY 0.00808 -0.00808 0.00173 -0.00173 0.01232 104 4XZ 0.00000 0.00808 0.01232 -0.00173 0.00173 105 4YZ 0.00808 0.00000 -0.00173 0.01232 -0.00173 106 14 H 1S -0.12420 0.12420 0.08077 -0.08077 -0.03849 107 2S -0.09009 0.09009 0.07438 -0.07438 -0.03603 108 3PX 0.00114 -0.00410 -0.00086 -0.00175 0.00238 109 3PY -0.00410 0.00114 -0.00175 -0.00086 -0.00238 110 3PZ 0.00060 -0.00060 -0.00399 0.00399 -0.00312 111 15 H 1S 0.12420 0.00000 0.08077 0.03849 0.08077 112 2S 0.09009 0.00000 0.07438 0.03603 0.07438 113 3PX 0.00060 0.00000 0.00399 -0.00312 0.00399 114 3PY 0.00410 -0.00264 -0.00175 0.00238 0.00086 115 3PZ 0.00114 0.00264 0.00086 0.00238 -0.00175 116 16 H 1S 0.00000 -0.12420 -0.03849 -0.08077 0.08077 117 2S 0.00000 -0.09009 -0.03603 -0.07438 0.07438 118 3PX -0.00264 0.00410 0.00238 -0.00175 -0.00086 119 3PY 0.00000 0.00060 -0.00312 0.00399 -0.00399 120 3PZ -0.00264 -0.00114 -0.00238 -0.00086 -0.00175 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.14757 0.00000 124 2PY 0.00000 0.00000 -0.14757 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14757 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39014 0.00000 128 3PY 0.00000 0.00000 0.39014 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.39014 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.01319 0.00000 132 4PY 0.00000 0.00000 0.01319 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.01319 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.07998 138 5XZ 0.00000 0.00000 0.07998 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.07998 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (A1)--V (A1)--V Eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10156 -0.05091 1 1 C 1S 0.05502 0.05502 0.05502 -0.07555 0.05354 2 2S -0.08393 -0.08393 -0.08393 0.10049 -0.10118 3 2PX 0.07153 0.07396 0.07396 0.02249 0.14410 4 2PY 0.07396 0.07153 0.07396 0.02249 0.14410 5 2PZ 0.07396 0.07396 0.07153 0.02249 0.14410 6 3S -0.69551 -0.69551 -0.69551 1.12517 -0.40502 7 3PX 0.19638 0.14170 0.14170 0.11189 0.32669 8 3PY 0.14170 0.19638 0.14170 0.11189 0.32669 9 3PZ 0.14170 0.14170 0.19638 0.11189 0.32669 10 4XX -0.01299 0.01529 0.01529 -0.00596 0.00430 11 4YY 0.01529 -0.01299 0.01529 -0.00596 0.00430 12 4ZZ 0.01529 0.01529 -0.01299 -0.00596 0.00430 13 4XY -0.00841 -0.00841 0.01715 0.00457 0.01020 14 4XZ -0.00841 0.01715 -0.00841 0.00457 0.01020 15 4YZ 0.01715 -0.00841 -0.00841 0.00457 0.01020 16 2 H 1S 0.09730 -0.03431 -0.03431 -0.01448 -0.00280 17 2S 0.38213 -0.06713 -0.06713 -0.48526 -0.06420 18 3PX 0.00466 -0.00248 -0.00248 0.00480 0.00576 19 3PY 0.00554 0.00137 0.00043 0.00015 0.00599 20 3PZ 0.00554 0.00043 0.00137 0.00015 0.00599 21 3 H 1S -0.03431 0.09730 -0.03431 -0.01448 -0.00280 22 2S -0.06713 0.38213 -0.06713 -0.48526 -0.06420 23 3PX 0.00137 0.00554 0.00043 0.00015 0.00599 24 3PY -0.00248 0.00466 -0.00248 0.00480 0.00576 25 3PZ 0.00043 0.00554 0.00137 0.00015 0.00599 26 4 H 1S -0.03431 -0.03431 0.09730 -0.01448 -0.00280 27 2S -0.06713 -0.06713 0.38213 -0.48526 -0.06420 28 3PX 0.00137 0.00043 0.00554 0.00015 0.00599 29 3PY 0.00043 0.00137 0.00554 0.00015 0.00599 30 3PZ -0.00248 -0.00248 0.00466 0.00480 0.00576 31 5 C 1S -0.05502 -0.05502 0.05502 -0.07555 0.05354 32 2S 0.08393 0.08393 -0.08393 0.10049 -0.10118 33 2PX 0.07153 0.07396 -0.07396 -0.02249 -0.14410 34 2PY 0.07396 0.07153 -0.07396 -0.02249 -0.14410 35 2PZ -0.07396 -0.07396 0.07153 0.02249 0.14410 36 3S 0.69551 0.69551 -0.69551 1.12517 -0.40502 37 3PX 0.19638 0.14170 -0.14170 -0.11189 -0.32669 38 3PY 0.14170 0.19638 -0.14170 -0.11189 -0.32669 39 3PZ -0.14170 -0.14170 0.19638 0.11189 0.32669 40 4XX 0.01299 -0.01529 0.01529 -0.00596 0.00430 41 4YY -0.01529 0.01299 0.01529 -0.00596 0.00430 42 4ZZ -0.01529 -0.01529 -0.01299 -0.00596 0.00430 43 4XY 0.00841 0.00841 0.01715 0.00457 0.01020 44 4XZ -0.00841 0.01715 0.00841 -0.00457 -0.01020 45 4YZ 0.01715 -0.00841 0.00841 -0.00457 -0.01020 46 6 H 1S 0.03431 -0.09730 -0.03431 -0.01448 -0.00280 47 2S 0.06713 -0.38213 -0.06713 -0.48526 -0.06420 48 3PX 0.00137 0.00554 -0.00043 -0.00015 -0.00599 49 3PY -0.00248 0.00466 0.00248 -0.00480 -0.00576 50 3PZ -0.00043 -0.00554 0.00137 0.00015 0.00599 51 7 H 1S 0.03431 0.03431 0.09730 -0.01448 -0.00280 52 2S 0.06713 0.06713 0.38213 -0.48526 -0.06420 53 3PX 0.00137 0.00043 -0.00554 -0.00015 -0.00599 54 3PY 0.00043 0.00137 -0.00554 -0.00015 -0.00599 55 3PZ 0.00248 0.00248 0.00466 0.00480 0.00576 56 8 H 1S -0.09730 0.03431 -0.03431 -0.01448 -0.00280 57 2S -0.38213 0.06713 -0.06713 -0.48526 -0.06420 58 3PX 0.00466 -0.00248 0.00248 -0.00480 -0.00576 59 3PY 0.00554 0.00137 -0.00043 -0.00015 -0.00599 60 3PZ -0.00554 -0.00043 0.00137 0.00015 0.00599 61 9 C 1S -0.05502 0.05502 -0.05502 -0.07555 0.05354 62 2S 0.08393 -0.08393 0.08393 0.10049 -0.10118 63 2PX 0.07153 -0.07396 0.07396 -0.02249 -0.14410 64 2PY -0.07396 0.07153 -0.07396 0.02249 0.14410 65 2PZ 0.07396 -0.07396 0.07153 -0.02249 -0.14410 66 3S 0.69551 -0.69551 0.69551 1.12517 -0.40502 67 3PX 0.19638 -0.14170 0.14170 -0.11189 -0.32669 68 3PY -0.14170 0.19638 -0.14170 0.11189 0.32669 69 3PZ 0.14170 -0.14170 0.19638 -0.11189 -0.32669 70 4XX 0.01299 0.01529 -0.01529 -0.00596 0.00430 71 4YY -0.01529 -0.01299 -0.01529 -0.00596 0.00430 72 4ZZ -0.01529 0.01529 0.01299 -0.00596 0.00430 73 4XY -0.00841 0.00841 0.01715 -0.00457 -0.01020 74 4XZ 0.00841 0.01715 0.00841 0.00457 0.01020 75 4YZ 0.01715 0.00841 -0.00841 -0.00457 -0.01020 76 10 H 1S -0.09730 -0.03431 0.03431 -0.01448 -0.00280 77 2S -0.38213 -0.06713 0.06713 -0.48526 -0.06420 78 3PX 0.00466 0.00248 -0.00248 -0.00480 -0.00576 79 3PY -0.00554 0.00137 -0.00043 0.00015 0.00599 80 3PZ 0.00554 -0.00043 0.00137 -0.00015 -0.00599 81 11 H 1S 0.03431 0.09730 0.03431 -0.01448 -0.00280 82 2S 0.06713 0.38213 0.06713 -0.48526 -0.06420 83 3PX 0.00137 -0.00554 0.00043 -0.00015 -0.00599 84 3PY 0.00248 0.00466 0.00248 0.00480 0.00576 85 3PZ 0.00043 -0.00554 0.00137 -0.00015 -0.00599 86 12 H 1S 0.03431 -0.03431 -0.09730 -0.01448 -0.00280 87 2S 0.06713 -0.06713 -0.38213 -0.48526 -0.06420 88 3PX 0.00137 -0.00043 0.00554 -0.00015 -0.00599 89 3PY -0.00043 0.00137 -0.00554 0.00015 0.00599 90 3PZ -0.00248 0.00248 0.00466 -0.00480 -0.00576 91 13 C 1S 0.05502 -0.05502 -0.05502 -0.07555 0.05354 92 2S -0.08393 0.08393 0.08393 0.10049 -0.10118 93 2PX 0.07153 -0.07396 -0.07396 0.02249 0.14410 94 2PY -0.07396 0.07153 0.07396 -0.02249 -0.14410 95 2PZ -0.07396 0.07396 0.07153 -0.02249 -0.14410 96 3S -0.69551 0.69551 0.69551 1.12517 -0.40502 97 3PX 0.19638 -0.14170 -0.14170 0.11189 0.32669 98 3PY -0.14170 0.19638 0.14170 -0.11189 -0.32669 99 3PZ -0.14170 0.14170 0.19638 -0.11189 -0.32669 100 4XX -0.01299 -0.01529 -0.01529 -0.00596 0.00430 101 4YY 0.01529 0.01299 -0.01529 -0.00596 0.00430 102 4ZZ 0.01529 -0.01529 0.01299 -0.00596 0.00430 103 4XY 0.00841 -0.00841 0.01715 -0.00457 -0.01020 104 4XZ 0.00841 0.01715 -0.00841 -0.00457 -0.01020 105 4YZ 0.01715 0.00841 0.00841 0.00457 0.01020 106 14 H 1S -0.03431 0.03431 -0.09730 -0.01448 -0.00280 107 2S -0.06713 0.06713 -0.38213 -0.48526 -0.06420 108 3PX 0.00137 -0.00043 -0.00554 0.00015 0.00599 109 3PY -0.00043 0.00137 0.00554 -0.00015 -0.00599 110 3PZ 0.00248 -0.00248 0.00466 -0.00480 -0.00576 111 15 H 1S 0.09730 0.03431 0.03431 -0.01448 -0.00280 112 2S 0.38213 0.06713 0.06713 -0.48526 -0.06420 113 3PX 0.00466 0.00248 0.00248 0.00480 0.00576 114 3PY -0.00554 0.00137 0.00043 -0.00015 -0.00599 115 3PZ -0.00554 0.00043 0.00137 -0.00015 -0.00599 116 16 H 1S -0.03431 -0.09730 0.03431 -0.01448 -0.00280 117 2S -0.06713 -0.38213 0.06713 -0.48526 -0.06420 118 3PX 0.00137 -0.00554 -0.00043 0.00015 0.00599 119 3PY 0.00248 0.00466 -0.00248 -0.00480 -0.00576 120 3PZ -0.00043 0.00554 0.00137 -0.00015 -0.00599 121 17 P 1S 0.00000 0.00000 0.00000 0.00701 0.06543 122 2S 0.00000 0.00000 0.00000 0.01978 -0.24747 123 2PX -0.15498 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.15498 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.15498 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.25465 0.94196 127 3PX 0.47384 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.47384 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.47384 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 -0.61188 1.50989 131 4PX 1.24806 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.24806 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.24806 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00551 0.01366 135 5YY 0.00000 0.00000 0.00000 0.00551 0.01366 136 5ZZ 0.00000 0.00000 0.00000 0.00551 0.01366 137 5XY 0.00000 0.00000 -0.17622 0.00000 0.00000 138 5XZ 0.00000 -0.17622 0.00000 0.00000 0.00000 139 5YZ -0.17622 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.04129 -0.04129 -0.03827 -0.03827 -0.03827 1 1 C 1S 0.00000 0.00000 0.03557 0.03557 0.03557 2 2S 0.00000 0.00000 -0.01331 -0.01331 -0.01331 3 2PX 0.08582 -0.01935 0.03723 0.03723 -0.19319 4 2PY -0.05967 -0.06464 -0.19319 0.03723 0.03723 5 2PZ -0.02615 0.08400 0.03723 -0.19319 0.03723 6 3S 0.00000 0.00000 -0.74417 -0.74417 -0.74417 7 3PX 0.51239 -0.11554 0.26324 0.26324 -0.52779 8 3PY -0.35626 -0.38597 -0.52779 0.26324 0.26324 9 3PZ -0.15613 0.50151 0.26324 -0.52779 0.26324 10 4XX -0.01082 0.00244 0.00863 0.00863 0.00284 11 4YY 0.00753 0.00815 0.00284 0.00863 0.00863 12 4ZZ 0.00330 -0.01060 0.00863 0.00284 0.00863 13 4XY -0.00719 0.02309 -0.00160 -0.00459 -0.00160 14 4XZ -0.01641 -0.01777 -0.00459 -0.00160 -0.00160 15 4YZ 0.02360 -0.00532 -0.00160 -0.00160 -0.00459 16 2 H 1S 0.12203 -0.02752 0.02400 0.02400 -0.00134 17 2S 0.75695 -0.17069 0.53414 0.53414 -0.46339 18 3PX 0.00160 -0.00036 -0.00660 -0.00660 0.00101 19 3PY 0.00169 -0.00266 -0.00228 0.00174 0.00178 20 3PZ 0.00267 0.00168 0.00174 -0.00228 0.00178 21 3 H 1S -0.08485 -0.09193 -0.00134 0.02400 0.02400 22 2S -0.52630 -0.57019 -0.46339 0.53414 0.53414 23 3PX 0.00012 -0.00315 0.00178 0.00174 -0.00228 24 3PY -0.00112 -0.00121 0.00101 -0.00660 -0.00660 25 3PZ -0.00315 -0.00013 0.00178 -0.00228 0.00174 26 4 H 1S -0.03718 0.11944 0.02400 -0.00134 0.02400 27 2S -0.23065 0.74089 0.53414 -0.46339 0.53414 28 3PX 0.00146 0.00279 0.00174 0.00178 -0.00228 29 3PY -0.00279 0.00147 -0.00228 0.00178 0.00174 30 3PZ -0.00049 0.00157 -0.00660 0.00101 -0.00660 31 5 C 1S 0.00000 0.00000 -0.03557 0.03557 -0.03557 32 2S 0.00000 0.00000 0.01331 -0.01331 0.01331 33 2PX -0.08582 0.01935 0.03723 -0.03723 -0.19319 34 2PY 0.05967 0.06464 -0.19319 -0.03723 0.03723 35 2PZ -0.02615 0.08400 -0.03723 -0.19319 -0.03723 36 3S 0.00000 0.00000 0.74417 -0.74417 0.74417 37 3PX -0.51239 0.11554 0.26324 -0.26324 -0.52779 38 3PY 0.35626 0.38597 -0.52779 -0.26324 0.26324 39 3PZ -0.15613 0.50151 -0.26324 -0.52779 -0.26324 40 4XX -0.01082 0.00244 -0.00863 0.00863 -0.00284 41 4YY 0.00753 0.00815 -0.00284 0.00863 -0.00863 42 4ZZ 0.00330 -0.01060 -0.00863 0.00284 -0.00863 43 4XY -0.00719 0.02309 0.00160 -0.00459 0.00160 44 4XZ 0.01641 0.01777 -0.00459 0.00160 -0.00160 45 4YZ -0.02360 0.00532 -0.00160 0.00160 -0.00459 46 6 H 1S -0.08485 -0.09193 0.00134 0.02400 -0.02400 47 2S -0.52630 -0.57019 0.46339 0.53414 -0.53414 48 3PX -0.00012 0.00315 0.00178 -0.00174 -0.00228 49 3PY 0.00112 0.00121 0.00101 0.00660 -0.00660 50 3PZ -0.00315 -0.00013 -0.00178 -0.00228 -0.00174 51 7 H 1S -0.03718 0.11944 -0.02400 -0.00134 -0.02400 52 2S -0.23065 0.74089 -0.53414 -0.46339 -0.53414 53 3PX -0.00146 -0.00279 0.00174 -0.00178 -0.00228 54 3PY 0.00279 -0.00147 -0.00228 -0.00178 0.00174 55 3PZ -0.00049 0.00157 0.00660 0.00101 0.00660 56 8 H 1S 0.12203 -0.02752 -0.02400 0.02400 0.00134 57 2S 0.75695 -0.17069 -0.53414 0.53414 0.46339 58 3PX -0.00160 0.00036 -0.00660 0.00660 0.00101 59 3PY -0.00169 0.00266 -0.00228 -0.00174 0.00178 60 3PZ 0.00267 0.00168 -0.00174 -0.00228 -0.00178 61 9 C 1S 0.00000 0.00000 0.03557 -0.03557 -0.03557 62 2S 0.00000 0.00000 -0.01331 0.01331 0.01331 63 2PX -0.08582 0.01935 -0.03723 0.03723 -0.19319 64 2PY -0.05967 -0.06464 -0.19319 -0.03723 -0.03723 65 2PZ 0.02615 -0.08400 -0.03723 -0.19319 0.03723 66 3S 0.00000 0.00000 -0.74417 0.74417 0.74417 67 3PX -0.51239 0.11554 -0.26324 0.26324 -0.52779 68 3PY -0.35626 -0.38597 -0.52779 -0.26324 -0.26324 69 3PZ 0.15613 -0.50151 -0.26324 -0.52779 0.26324 70 4XX -0.01082 0.00244 0.00863 -0.00863 -0.00284 71 4YY 0.00753 0.00815 0.00284 -0.00863 -0.00863 72 4ZZ 0.00330 -0.01060 0.00863 -0.00284 -0.00863 73 4XY 0.00719 -0.02309 0.00160 -0.00459 -0.00160 74 4XZ -0.01641 -0.01777 -0.00459 0.00160 0.00160 75 4YZ -0.02360 0.00532 0.00160 -0.00160 -0.00459 76 10 H 1S 0.12203 -0.02752 0.02400 -0.02400 0.00134 77 2S 0.75695 -0.17069 0.53414 -0.53414 0.46339 78 3PX -0.00160 0.00036 0.00660 -0.00660 0.00101 79 3PY 0.00169 -0.00266 -0.00228 -0.00174 -0.00178 80 3PZ -0.00267 -0.00168 -0.00174 -0.00228 0.00178 81 11 H 1S -0.08485 -0.09193 -0.00134 -0.02400 -0.02400 82 2S -0.52630 -0.57019 -0.46339 -0.53414 -0.53414 83 3PX -0.00012 0.00315 -0.00178 0.00174 -0.00228 84 3PY -0.00112 -0.00121 0.00101 0.00660 0.00660 85 3PZ 0.00315 0.00013 -0.00178 -0.00228 0.00174 86 12 H 1S -0.03718 0.11944 0.02400 0.00134 -0.02400 87 2S -0.23065 0.74089 0.53414 0.46339 -0.53414 88 3PX -0.00146 -0.00279 -0.00174 0.00178 -0.00228 89 3PY -0.00279 0.00147 -0.00228 -0.00178 -0.00174 90 3PZ 0.00049 -0.00157 0.00660 0.00101 -0.00660 91 13 C 1S 0.00000 0.00000 -0.03557 -0.03557 0.03557 92 2S 0.00000 0.00000 0.01331 0.01331 -0.01331 93 2PX 0.08582 -0.01935 -0.03723 -0.03723 -0.19319 94 2PY 0.05967 0.06464 -0.19319 0.03723 -0.03723 95 2PZ 0.02615 -0.08400 0.03723 -0.19319 -0.03723 96 3S 0.00000 0.00000 0.74417 0.74417 -0.74417 97 3PX 0.51239 -0.11554 -0.26324 -0.26324 -0.52779 98 3PY 0.35626 0.38597 -0.52779 0.26324 -0.26324 99 3PZ 0.15613 -0.50151 0.26324 -0.52779 -0.26324 100 4XX -0.01082 0.00244 -0.00863 -0.00863 0.00284 101 4YY 0.00753 0.00815 -0.00284 -0.00863 0.00863 102 4ZZ 0.00330 -0.01060 -0.00863 -0.00284 0.00863 103 4XY 0.00719 -0.02309 -0.00160 -0.00459 0.00160 104 4XZ 0.01641 0.01777 -0.00459 -0.00160 0.00160 105 4YZ 0.02360 -0.00532 0.00160 0.00160 -0.00459 106 14 H 1S -0.03718 0.11944 -0.02400 0.00134 0.02400 107 2S -0.23065 0.74089 -0.53414 0.46339 0.53414 108 3PX 0.00146 0.00279 -0.00174 -0.00178 -0.00228 109 3PY 0.00279 -0.00147 -0.00228 0.00178 -0.00174 110 3PZ 0.00049 -0.00157 -0.00660 0.00101 0.00660 111 15 H 1S 0.12203 -0.02752 -0.02400 -0.02400 -0.00134 112 2S 0.75695 -0.17069 -0.53414 -0.53414 -0.46339 113 3PX 0.00160 -0.00036 0.00660 0.00660 0.00101 114 3PY -0.00169 0.00266 -0.00228 0.00174 -0.00178 115 3PZ -0.00267 -0.00168 0.00174 -0.00228 -0.00178 116 16 H 1S -0.08485 -0.09193 0.00134 -0.02400 0.02400 117 2S -0.52630 -0.57019 0.46339 -0.53414 0.53414 118 3PX 0.00012 -0.00315 -0.00178 -0.00174 -0.00228 119 3PY 0.00112 0.00121 0.00101 -0.00660 0.00660 120 3PZ 0.00315 0.00013 0.00178 -0.00228 -0.00174 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.01118 124 2PY 0.00000 0.00000 0.01118 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.01118 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.07116 128 3PY 0.00000 0.00000 -0.07116 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.07116 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 1.04361 132 4PY 0.00000 0.00000 1.04361 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 1.04361 0.00000 134 5XX 0.18230 -0.04111 0.00000 0.00000 0.00000 135 5YY -0.12675 -0.13732 0.00000 0.00000 0.00000 136 5ZZ -0.05555 0.17843 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00561 0.00000 138 5XZ 0.00000 0.00000 0.00561 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00561 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 1 1 C 1S -0.04036 -0.04036 -0.04036 0.00000 0.00000 2 2S 0.07181 0.07181 0.07181 0.00000 0.00000 3 2PX 0.12784 0.03425 0.12784 0.00000 0.16504 4 2PY 0.03425 0.12784 0.12784 0.16504 0.00000 5 2PZ 0.12784 0.12784 0.03425 -0.16504 -0.16504 6 3S 0.64878 0.64878 0.64878 0.00000 0.00000 7 3PX 0.46372 -0.05888 0.46372 0.00000 0.47003 8 3PY -0.05888 0.46372 0.46372 0.47003 0.00000 9 3PZ 0.46372 0.46372 -0.05888 -0.47003 -0.47003 10 4XX 0.00520 -0.01582 0.00520 0.00000 -0.00003 11 4YY -0.01582 0.00520 0.00520 -0.00003 0.00000 12 4ZZ 0.00520 0.00520 -0.01582 0.00003 0.00003 13 4XY 0.00343 0.00343 0.00629 -0.00894 -0.00894 14 4XZ 0.00629 0.00343 0.00343 0.00894 0.00000 15 4YZ 0.00343 0.00629 0.00343 0.00000 0.00894 16 2 H 1S -0.01820 -0.02965 -0.01820 0.00000 0.05684 17 2S -0.38386 -0.88840 -0.38386 0.00000 0.77341 18 3PX 0.00278 0.00845 0.00278 0.00000 -0.00136 19 3PY -0.00422 0.00217 0.00122 0.00566 0.00500 20 3PZ 0.00122 0.00217 -0.00422 -0.00566 0.00137 21 3 H 1S -0.02965 -0.01820 -0.01820 0.05684 0.00000 22 2S -0.88840 -0.38386 -0.38386 0.77341 0.00000 23 3PX 0.00217 -0.00422 0.00122 0.00500 0.00566 24 3PY 0.00845 0.00278 0.00278 -0.00136 0.00000 25 3PZ 0.00217 0.00122 -0.00422 0.00137 -0.00566 26 4 H 1S -0.01820 -0.01820 -0.02965 -0.05684 -0.05684 27 2S -0.38386 -0.38386 -0.88840 -0.77341 -0.77341 28 3PX 0.00122 -0.00422 0.00217 -0.00500 -0.00137 29 3PY -0.00422 0.00122 0.00217 -0.00137 -0.00500 30 3PZ 0.00278 0.00278 0.00845 0.00136 0.00136 31 5 C 1S 0.04036 0.04036 -0.04036 0.00000 0.00000 32 2S -0.07181 -0.07181 0.07181 0.00000 0.00000 33 2PX 0.12784 0.03425 -0.12784 0.00000 0.16504 34 2PY 0.03425 0.12784 -0.12784 0.16504 0.00000 35 2PZ -0.12784 -0.12784 0.03425 0.16504 0.16504 36 3S -0.64878 -0.64878 0.64878 0.00000 0.00000 37 3PX 0.46372 -0.05888 -0.46372 0.00000 0.47003 38 3PY -0.05888 0.46372 -0.46372 0.47003 0.00000 39 3PZ -0.46372 -0.46372 -0.05888 0.47003 0.47003 40 4XX -0.00520 0.01582 0.00520 0.00000 0.00003 41 4YY 0.01582 -0.00520 0.00520 0.00003 0.00000 42 4ZZ -0.00520 -0.00520 -0.01582 -0.00003 -0.00003 43 4XY -0.00343 -0.00343 0.00629 0.00894 0.00894 44 4XZ 0.00629 0.00343 -0.00343 0.00894 0.00000 45 4YZ 0.00343 0.00629 -0.00343 0.00000 0.00894 46 6 H 1S 0.02965 0.01820 -0.01820 -0.05684 0.00000 47 2S 0.88840 0.38386 -0.38386 -0.77341 0.00000 48 3PX 0.00217 -0.00422 -0.00122 0.00500 0.00566 49 3PY 0.00845 0.00278 -0.00278 -0.00136 0.00000 50 3PZ -0.00217 -0.00122 -0.00422 -0.00137 0.00566 51 7 H 1S 0.01820 0.01820 -0.02965 0.05684 0.05684 52 2S 0.38386 0.38386 -0.88840 0.77341 0.77341 53 3PX 0.00122 -0.00422 -0.00217 -0.00500 -0.00137 54 3PY -0.00422 0.00122 -0.00217 -0.00137 -0.00500 55 3PZ -0.00278 -0.00278 0.00845 -0.00136 -0.00136 56 8 H 1S 0.01820 0.02965 -0.01820 0.00000 -0.05684 57 2S 0.38386 0.88840 -0.38386 0.00000 -0.77341 58 3PX 0.00278 0.00845 -0.00278 0.00000 -0.00136 59 3PY -0.00422 0.00217 -0.00122 0.00566 0.00500 60 3PZ -0.00122 -0.00217 -0.00422 0.00566 -0.00137 61 9 C 1S -0.04036 0.04036 0.04036 0.00000 0.00000 62 2S 0.07181 -0.07181 -0.07181 0.00000 0.00000 63 2PX -0.12784 0.03425 0.12784 0.00000 -0.16504 64 2PY 0.03425 -0.12784 -0.12784 -0.16504 0.00000 65 2PZ -0.12784 0.12784 0.03425 -0.16504 0.16504 66 3S 0.64878 -0.64878 -0.64878 0.00000 0.00000 67 3PX -0.46372 -0.05888 0.46372 0.00000 -0.47003 68 3PY -0.05888 -0.46372 -0.46372 -0.47003 0.00000 69 3PZ -0.46372 0.46372 -0.05888 -0.47003 0.47003 70 4XX 0.00520 0.01582 -0.00520 0.00000 -0.00003 71 4YY -0.01582 -0.00520 -0.00520 0.00003 0.00000 72 4ZZ 0.00520 -0.00520 0.01582 -0.00003 0.00003 73 4XY -0.00343 0.00343 0.00629 -0.00894 0.00894 74 4XZ 0.00629 -0.00343 -0.00343 -0.00894 0.00000 75 4YZ -0.00343 0.00629 0.00343 0.00000 -0.00894 76 10 H 1S -0.01820 0.02965 0.01820 0.00000 0.05684 77 2S -0.38386 0.88840 0.38386 0.00000 0.77341 78 3PX -0.00278 0.00845 0.00278 0.00000 0.00136 79 3PY -0.00422 -0.00217 -0.00122 -0.00566 0.00500 80 3PZ -0.00122 0.00217 -0.00422 -0.00566 -0.00137 81 11 H 1S -0.02965 0.01820 0.01820 -0.05684 0.00000 82 2S -0.88840 0.38386 0.38386 -0.77341 0.00000 83 3PX -0.00217 -0.00422 0.00122 0.00500 -0.00566 84 3PY 0.00845 -0.00278 -0.00278 0.00136 0.00000 85 3PZ -0.00217 0.00122 -0.00422 0.00137 0.00566 86 12 H 1S -0.01820 0.01820 0.02965 0.05684 -0.05684 87 2S -0.38386 0.38386 0.88840 0.77341 -0.77341 88 3PX -0.00122 -0.00422 0.00217 -0.00500 0.00137 89 3PY -0.00422 -0.00122 -0.00217 0.00137 -0.00500 90 3PZ -0.00278 0.00278 0.00845 0.00136 -0.00136 91 13 C 1S 0.04036 -0.04036 0.04036 0.00000 0.00000 92 2S -0.07181 0.07181 -0.07181 0.00000 0.00000 93 2PX -0.12784 0.03425 -0.12784 0.00000 -0.16504 94 2PY 0.03425 -0.12784 0.12784 -0.16504 0.00000 95 2PZ 0.12784 -0.12784 0.03425 0.16504 -0.16504 96 3S -0.64878 0.64878 -0.64878 0.00000 0.00000 97 3PX -0.46372 -0.05888 -0.46372 0.00000 -0.47003 98 3PY -0.05888 -0.46372 0.46372 -0.47003 0.00000 99 3PZ 0.46372 -0.46372 -0.05888 0.47003 -0.47003 100 4XX -0.00520 -0.01582 -0.00520 0.00000 0.00003 101 4YY 0.01582 0.00520 -0.00520 -0.00003 0.00000 102 4ZZ -0.00520 0.00520 0.01582 0.00003 -0.00003 103 4XY 0.00343 -0.00343 0.00629 0.00894 -0.00894 104 4XZ 0.00629 -0.00343 0.00343 -0.00894 0.00000 105 4YZ -0.00343 0.00629 -0.00343 0.00000 -0.00894 106 14 H 1S 0.01820 -0.01820 0.02965 -0.05684 0.05684 107 2S 0.38386 -0.38386 0.88840 -0.77341 0.77341 108 3PX -0.00122 -0.00422 -0.00217 -0.00500 0.00137 109 3PY -0.00422 -0.00122 0.00217 0.00137 -0.00500 110 3PZ 0.00278 -0.00278 0.00845 -0.00136 0.00136 111 15 H 1S 0.01820 -0.02965 0.01820 0.00000 -0.05684 112 2S 0.38386 -0.88840 0.38386 0.00000 -0.77341 113 3PX -0.00278 0.00845 -0.00278 0.00000 0.00136 114 3PY -0.00422 -0.00217 0.00122 -0.00566 0.00500 115 3PZ 0.00122 -0.00217 -0.00422 0.00566 0.00137 116 16 H 1S 0.02965 -0.01820 0.01820 0.05684 0.00000 117 2S 0.88840 -0.38386 0.38386 0.77341 0.00000 118 3PX -0.00217 -0.00422 -0.00122 0.00500 -0.00566 119 3PY 0.00845 -0.00278 0.00278 0.00136 0.00000 120 3PZ 0.00217 -0.00122 -0.00422 -0.00137 -0.00566 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.09650 0.00000 0.00000 0.00000 124 2PY -0.09650 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.09650 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.32584 0.00000 0.00000 0.00000 128 3PY 0.32584 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.32584 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 1.05167 0.00000 0.00000 0.00000 132 4PY 1.05167 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.05167 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 -0.08696 0.00000 0.00000 138 5XZ -0.08696 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.08696 0.00000 0.00000 0.00000 41 42 43 44 45 (T1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.02558 0.19725 0.19725 0.19725 0.24759 1 1 C 1S 0.00000 -0.02399 -0.02399 -0.02399 0.00000 2 2S 0.00000 0.07915 0.07915 0.07915 0.00000 3 2PX 0.16504 0.03765 0.03765 0.03204 -0.10363 4 2PY -0.16504 0.03204 0.03765 0.03765 0.32230 5 2PZ 0.00000 0.03765 0.03204 0.03765 -0.21867 6 3S 0.00000 -0.00638 -0.00638 -0.00638 0.00000 7 3PX 0.47003 -0.08272 -0.08272 -0.11205 0.08839 8 3PY -0.47003 -0.11205 -0.08272 -0.08272 -0.27488 9 3PZ 0.00000 -0.08272 -0.11205 -0.08272 0.18650 10 4XX -0.00003 -0.00261 -0.00261 -0.00314 -0.00384 11 4YY 0.00003 -0.00314 -0.00261 -0.00261 0.01193 12 4ZZ 0.00000 -0.00261 -0.00314 -0.00261 -0.00809 13 4XY 0.00000 -0.03235 -0.00983 -0.03235 0.01986 14 4XZ -0.00894 -0.00983 -0.03235 -0.03235 -0.02927 15 4YZ 0.00894 -0.03235 -0.03235 -0.00983 0.00941 16 2 H 1S 0.05684 0.00391 0.00391 0.11309 0.05255 17 2S 0.77341 -0.30316 -0.30316 -0.04046 -0.06795 18 3PX -0.00136 -0.01211 -0.01211 0.00035 0.00347 19 3PY 0.00137 -0.00466 -0.01459 -0.00042 -0.00367 20 3PZ 0.00500 -0.01459 -0.00466 -0.00042 -0.00384 21 3 H 1S -0.05684 0.11309 0.00391 0.00391 -0.16344 22 2S -0.77341 -0.04046 -0.30316 -0.30316 0.21133 23 3PX -0.00137 -0.00042 -0.01459 -0.00466 0.01170 24 3PY 0.00136 0.00035 -0.01211 -0.01211 -0.01080 25 3PZ -0.00500 -0.00042 -0.00466 -0.01459 0.01167 26 4 H 1S 0.00000 0.00391 0.11309 0.00391 0.11089 27 2S 0.00000 -0.30316 -0.04046 -0.30316 -0.14338 28 3PX 0.00566 -0.01459 -0.00042 -0.00466 -0.00799 29 3PY -0.00566 -0.00466 -0.00042 -0.01459 -0.00786 30 3PZ 0.00000 -0.01211 0.00035 -0.01211 0.00732 31 5 C 1S 0.00000 0.02399 -0.02399 0.02399 0.00000 32 2S 0.00000 -0.07915 0.07915 -0.07915 0.00000 33 2PX -0.16504 0.03765 -0.03765 0.03204 0.10363 34 2PY 0.16504 0.03204 -0.03765 0.03765 -0.32230 35 2PZ 0.00000 -0.03765 0.03204 -0.03765 -0.21867 36 3S 0.00000 0.00638 -0.00638 0.00638 0.00000 37 3PX -0.47003 -0.08272 0.08272 -0.11205 -0.08839 38 3PY 0.47003 -0.11205 0.08272 -0.08272 0.27488 39 3PZ 0.00000 0.08272 -0.11205 0.08272 0.18650 40 4XX -0.00003 0.00261 -0.00261 0.00314 -0.00384 41 4YY 0.00003 0.00314 -0.00261 0.00261 0.01193 42 4ZZ 0.00000 0.00261 -0.00314 0.00261 -0.00809 43 4XY 0.00000 0.03235 -0.00983 0.03235 0.01986 44 4XZ 0.00894 -0.00983 0.03235 -0.03235 0.02927 45 4YZ -0.00894 -0.03235 0.03235 -0.00983 -0.00941 46 6 H 1S -0.05684 -0.11309 0.00391 -0.00391 -0.16344 47 2S -0.77341 0.04046 -0.30316 0.30316 0.21133 48 3PX 0.00137 -0.00042 0.01459 -0.00466 -0.01170 49 3PY -0.00136 0.00035 0.01211 -0.01211 0.01080 50 3PZ -0.00500 0.00042 -0.00466 0.01459 0.01167 51 7 H 1S 0.00000 -0.00391 0.11309 -0.00391 0.11089 52 2S 0.00000 0.30316 -0.04046 0.30316 -0.14338 53 3PX -0.00566 -0.01459 0.00042 -0.00466 0.00799 54 3PY 0.00566 -0.00466 0.00042 -0.01459 0.00786 55 3PZ 0.00000 0.01211 0.00035 0.01211 0.00732 56 8 H 1S 0.05684 -0.00391 0.00391 -0.11309 0.05255 57 2S 0.77341 0.30316 -0.30316 0.04046 -0.06795 58 3PX 0.00136 -0.01211 0.01211 0.00035 -0.00347 59 3PY -0.00137 -0.00466 0.01459 -0.00042 0.00367 60 3PZ 0.00500 0.01459 -0.00466 0.00042 -0.00384 61 9 C 1S 0.00000 -0.02399 0.02399 0.02399 0.00000 62 2S 0.00000 0.07915 -0.07915 -0.07915 0.00000 63 2PX 0.16504 -0.03765 0.03765 0.03204 0.10363 64 2PY 0.16504 0.03204 -0.03765 -0.03765 0.32230 65 2PZ 0.00000 -0.03765 0.03204 0.03765 0.21867 66 3S 0.00000 -0.00638 0.00638 0.00638 0.00000 67 3PX 0.47003 0.08272 -0.08272 -0.11205 -0.08839 68 3PY 0.47003 -0.11205 0.08272 0.08272 -0.27488 69 3PZ 0.00000 0.08272 -0.11205 -0.08272 -0.18650 70 4XX 0.00003 -0.00261 0.00261 0.00314 -0.00384 71 4YY -0.00003 -0.00314 0.00261 0.00261 0.01193 72 4ZZ 0.00000 -0.00261 0.00314 0.00261 -0.00809 73 4XY 0.00000 0.03235 -0.00983 -0.03235 -0.01986 74 4XZ 0.00894 -0.00983 0.03235 0.03235 -0.02927 75 4YZ 0.00894 0.03235 -0.03235 -0.00983 -0.00941 76 10 H 1S -0.05684 0.00391 -0.00391 -0.11309 0.05255 77 2S -0.77341 -0.30316 0.30316 0.04046 -0.06795 78 3PX -0.00136 0.01211 -0.01211 0.00035 -0.00347 79 3PY -0.00137 -0.00466 0.01459 0.00042 -0.00367 80 3PZ 0.00500 0.01459 -0.00466 -0.00042 0.00384 81 11 H 1S 0.05684 0.11309 -0.00391 -0.00391 -0.16344 82 2S 0.77341 -0.04046 0.30316 0.30316 0.21133 83 3PX -0.00137 0.00042 -0.01459 -0.00466 -0.01170 84 3PY -0.00136 0.00035 0.01211 0.01211 -0.01080 85 3PZ -0.00500 0.00042 -0.00466 -0.01459 -0.01167 86 12 H 1S 0.00000 0.00391 -0.11309 -0.00391 0.11089 87 2S 0.00000 -0.30316 0.04046 0.30316 -0.14338 88 3PX 0.00566 0.01459 -0.00042 -0.00466 0.00799 89 3PY 0.00566 -0.00466 0.00042 0.01459 -0.00786 90 3PZ 0.00000 0.01211 0.00035 -0.01211 -0.00732 91 13 C 1S 0.00000 0.02399 0.02399 -0.02399 0.00000 92 2S 0.00000 -0.07915 -0.07915 0.07915 0.00000 93 2PX -0.16504 -0.03765 -0.03765 0.03204 -0.10363 94 2PY -0.16504 0.03204 0.03765 -0.03765 -0.32230 95 2PZ 0.00000 0.03765 0.03204 -0.03765 0.21867 96 3S 0.00000 0.00638 0.00638 -0.00638 0.00000 97 3PX -0.47003 0.08272 0.08272 -0.11205 0.08839 98 3PY -0.47003 -0.11205 -0.08272 0.08272 0.27488 99 3PZ 0.00000 -0.08272 -0.11205 0.08272 -0.18650 100 4XX 0.00003 0.00261 0.00261 -0.00314 -0.00384 101 4YY -0.00003 0.00314 0.00261 -0.00261 0.01193 102 4ZZ 0.00000 0.00261 0.00314 -0.00261 -0.00809 103 4XY 0.00000 -0.03235 -0.00983 0.03235 -0.01986 104 4XZ -0.00894 -0.00983 -0.03235 0.03235 0.02927 105 4YZ -0.00894 0.03235 0.03235 -0.00983 0.00941 106 14 H 1S 0.00000 -0.00391 -0.11309 0.00391 0.11089 107 2S 0.00000 0.30316 0.04046 -0.30316 -0.14338 108 3PX -0.00566 0.01459 0.00042 -0.00466 -0.00799 109 3PY -0.00566 -0.00466 -0.00042 0.01459 0.00786 110 3PZ 0.00000 -0.01211 0.00035 0.01211 -0.00732 111 15 H 1S -0.05684 -0.00391 -0.00391 0.11309 0.05255 112 2S -0.77341 0.30316 0.30316 -0.04046 -0.06795 113 3PX 0.00136 0.01211 0.01211 0.00035 0.00347 114 3PY 0.00137 -0.00466 -0.01459 0.00042 0.00367 115 3PZ 0.00500 -0.01459 -0.00466 0.00042 0.00384 116 16 H 1S 0.05684 -0.11309 -0.00391 0.00391 -0.16344 117 2S 0.77341 0.04046 0.30316 -0.30316 0.21133 118 3PX 0.00137 0.00042 0.01459 -0.00466 0.01170 119 3PY 0.00136 0.00035 -0.01211 0.01211 0.01080 120 3PZ -0.00500 -0.00042 -0.00466 0.01459 -0.01167 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.26106 0.00000 124 2PY 0.00000 0.26106 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.26106 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -1.27132 0.00000 128 3PY 0.00000 -1.27132 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -1.27132 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 1.75568 0.00000 132 4PY 0.00000 1.75568 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.75568 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.07979 135 5YY 0.00000 0.00000 0.00000 0.00000 -0.24814 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.16835 137 5XY 0.00000 0.00000 -0.12542 0.00000 0.00000 138 5XZ 0.00000 -0.12542 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.12542 0.00000 46 47 48 49 50 (E)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.24759 0.29671 0.43577 0.43577 0.43577 1 1 C 1S 0.00000 0.00751 -0.00671 -0.00671 -0.00671 2 2S 0.00000 -0.04864 0.09613 0.09613 0.09613 3 2PX 0.31233 0.21983 -0.07851 -0.24782 -0.24782 4 2PY -0.06642 0.21983 -0.24782 -0.07851 -0.24782 5 2PZ -0.24591 0.21983 -0.24782 -0.24782 -0.07851 6 3S 0.00000 -0.17531 -0.26454 -0.26454 -0.26454 7 3PX -0.26638 0.10637 0.31339 0.76187 0.76187 8 3PY 0.05664 0.10637 0.76187 0.31339 0.76187 9 3PZ 0.20973 0.10637 0.76187 0.76187 0.31339 10 4XX 0.01156 -0.01027 0.00970 0.00529 0.00529 11 4YY -0.00246 -0.01027 0.00529 0.00970 0.00529 12 4ZZ -0.00910 -0.01027 0.00529 0.00529 0.00970 13 4XY 0.02233 -0.01975 0.01806 0.01806 0.02316 14 4XZ 0.00603 -0.01975 0.01806 0.02316 0.01806 15 4YZ -0.02836 -0.01975 0.02316 0.01806 0.01806 16 2 H 1S -0.15838 0.00152 -0.11313 -0.13303 -0.13303 17 2S 0.20479 -0.31178 -0.20210 -0.36052 -0.36052 18 3PX -0.01046 -0.00368 0.01597 -0.00263 -0.00263 19 3PY 0.01135 -0.00824 0.01876 -0.00359 -0.00858 20 3PZ 0.01130 -0.00824 0.01876 -0.00858 -0.00359 21 3 H 1S 0.03368 0.00152 -0.13303 -0.11313 -0.13303 22 2S -0.04355 -0.31178 -0.36052 -0.20210 -0.36052 23 3PX -0.00232 -0.00824 -0.00359 0.01876 -0.00858 24 3PY 0.00222 -0.00368 -0.00263 0.01597 -0.00263 25 3PZ -0.00249 -0.00824 -0.00858 0.01876 -0.00359 26 4 H 1S 0.12470 0.00152 -0.13303 -0.13303 -0.11313 27 2S -0.16124 -0.31178 -0.36052 -0.36052 -0.20210 28 3PX -0.00886 -0.00824 -0.00359 -0.00858 0.01876 29 3PY -0.00897 -0.00824 -0.00858 -0.00359 0.01876 30 3PZ 0.00824 -0.00368 -0.00263 -0.00263 0.01597 31 5 C 1S 0.00000 0.00751 0.00671 0.00671 -0.00671 32 2S 0.00000 -0.04864 -0.09613 -0.09613 0.09613 33 2PX -0.31233 -0.21983 -0.07851 -0.24782 0.24782 34 2PY 0.06642 -0.21983 -0.24782 -0.07851 0.24782 35 2PZ -0.24591 0.21983 0.24782 0.24782 -0.07851 36 3S 0.00000 -0.17531 0.26454 0.26454 -0.26454 37 3PX 0.26638 -0.10637 0.31339 0.76187 -0.76187 38 3PY -0.05664 -0.10637 0.76187 0.31339 -0.76187 39 3PZ 0.20973 0.10637 -0.76187 -0.76187 0.31339 40 4XX 0.01156 -0.01027 -0.00970 -0.00529 0.00529 41 4YY -0.00246 -0.01027 -0.00529 -0.00970 0.00529 42 4ZZ -0.00910 -0.01027 -0.00529 -0.00529 0.00970 43 4XY 0.02233 -0.01975 -0.01806 -0.01806 0.02316 44 4XZ -0.00603 0.01975 0.01806 0.02316 -0.01806 45 4YZ 0.02836 0.01975 0.02316 0.01806 -0.01806 46 6 H 1S 0.03368 0.00152 0.13303 0.11313 -0.13303 47 2S -0.04355 -0.31178 0.36052 0.20210 -0.36052 48 3PX 0.00232 0.00824 -0.00359 0.01876 0.00858 49 3PY -0.00222 0.00368 -0.00263 0.01597 0.00263 50 3PZ -0.00249 -0.00824 0.00858 -0.01876 -0.00359 51 7 H 1S 0.12470 0.00152 0.13303 0.13303 -0.11313 52 2S -0.16124 -0.31178 0.36052 0.36052 -0.20210 53 3PX 0.00886 0.00824 -0.00359 -0.00858 -0.01876 54 3PY 0.00897 0.00824 -0.00858 -0.00359 -0.01876 55 3PZ 0.00824 -0.00368 0.00263 0.00263 0.01597 56 8 H 1S -0.15838 0.00152 0.11313 0.13303 -0.13303 57 2S 0.20479 -0.31178 0.20210 0.36052 -0.36052 58 3PX 0.01046 0.00368 0.01597 -0.00263 0.00263 59 3PY -0.01135 0.00824 0.01876 -0.00359 0.00858 60 3PZ 0.01130 -0.00824 -0.01876 0.00858 -0.00359 61 9 C 1S 0.00000 0.00751 0.00671 -0.00671 0.00671 62 2S 0.00000 -0.04864 -0.09613 0.09613 -0.09613 63 2PX -0.31233 -0.21983 -0.07851 0.24782 -0.24782 64 2PY -0.06642 0.21983 0.24782 -0.07851 0.24782 65 2PZ 0.24591 -0.21983 -0.24782 0.24782 -0.07851 66 3S 0.00000 -0.17531 0.26454 -0.26454 0.26454 67 3PX 0.26638 -0.10637 0.31339 -0.76187 0.76187 68 3PY 0.05664 0.10637 -0.76187 0.31339 -0.76187 69 3PZ -0.20973 -0.10637 0.76187 -0.76187 0.31339 70 4XX 0.01156 -0.01027 -0.00970 0.00529 -0.00529 71 4YY -0.00246 -0.01027 -0.00529 0.00970 -0.00529 72 4ZZ -0.00910 -0.01027 -0.00529 0.00529 -0.00970 73 4XY -0.02233 0.01975 0.01806 -0.01806 0.02316 74 4XZ 0.00603 -0.01975 -0.01806 0.02316 -0.01806 75 4YZ 0.02836 0.01975 0.02316 -0.01806 0.01806 76 10 H 1S -0.15838 0.00152 0.11313 -0.13303 0.13303 77 2S 0.20479 -0.31178 0.20210 -0.36052 0.36052 78 3PX 0.01046 0.00368 0.01597 0.00263 -0.00263 79 3PY 0.01135 -0.00824 -0.01876 -0.00359 0.00858 80 3PZ -0.01130 0.00824 0.01876 0.00858 -0.00359 81 11 H 1S 0.03368 0.00152 0.13303 -0.11313 0.13303 82 2S -0.04355 -0.31178 0.36052 -0.20210 0.36052 83 3PX 0.00232 0.00824 -0.00359 -0.01876 -0.00858 84 3PY 0.00222 -0.00368 0.00263 0.01597 0.00263 85 3PZ 0.00249 0.00824 -0.00858 -0.01876 -0.00359 86 12 H 1S 0.12470 0.00152 0.13303 -0.13303 0.11313 87 2S -0.16124 -0.31178 0.36052 -0.36052 0.20210 88 3PX 0.00886 0.00824 -0.00359 0.00858 0.01876 89 3PY -0.00897 -0.00824 0.00858 -0.00359 -0.01876 90 3PZ -0.00824 0.00368 -0.00263 0.00263 0.01597 91 13 C 1S 0.00000 0.00751 -0.00671 0.00671 0.00671 92 2S 0.00000 -0.04864 0.09613 -0.09613 -0.09613 93 2PX 0.31233 0.21983 -0.07851 0.24782 0.24782 94 2PY 0.06642 -0.21983 0.24782 -0.07851 -0.24782 95 2PZ 0.24591 -0.21983 0.24782 -0.24782 -0.07851 96 3S 0.00000 -0.17531 -0.26454 0.26454 0.26454 97 3PX -0.26638 0.10637 0.31339 -0.76187 -0.76187 98 3PY -0.05664 -0.10637 -0.76187 0.31339 0.76187 99 3PZ -0.20973 -0.10637 -0.76187 0.76187 0.31339 100 4XX 0.01156 -0.01027 0.00970 -0.00529 -0.00529 101 4YY -0.00246 -0.01027 0.00529 -0.00970 -0.00529 102 4ZZ -0.00910 -0.01027 0.00529 -0.00529 -0.00970 103 4XY -0.02233 0.01975 -0.01806 0.01806 0.02316 104 4XZ -0.00603 0.01975 -0.01806 0.02316 0.01806 105 4YZ -0.02836 -0.01975 0.02316 -0.01806 -0.01806 106 14 H 1S 0.12470 0.00152 -0.13303 0.13303 0.11313 107 2S -0.16124 -0.31178 -0.36052 0.36052 0.20210 108 3PX -0.00886 -0.00824 -0.00359 0.00858 -0.01876 109 3PY 0.00897 0.00824 0.00858 -0.00359 0.01876 110 3PZ -0.00824 0.00368 0.00263 -0.00263 0.01597 111 15 H 1S -0.15838 0.00152 -0.11313 0.13303 0.13303 112 2S 0.20479 -0.31178 -0.20210 0.36052 0.36052 113 3PX -0.01046 -0.00368 0.01597 0.00263 0.00263 114 3PY -0.01135 0.00824 -0.01876 -0.00359 -0.00858 115 3PZ -0.01130 0.00824 -0.01876 -0.00858 -0.00359 116 16 H 1S 0.03368 0.00152 -0.13303 0.11313 0.13303 117 2S -0.04355 -0.31178 -0.36052 0.20210 0.36052 118 3PX -0.00232 -0.00824 -0.00359 -0.01876 0.00858 119 3PY -0.00222 0.00368 0.00263 0.01597 -0.00263 120 3PZ 0.00249 0.00824 0.00858 0.01876 -0.00359 121 17 P 1S 0.00000 -0.03602 0.00000 0.00000 0.00000 122 2S 0.00000 -0.17815 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.12516 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.12516 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.12516 126 3S 0.00000 -1.55637 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.43696 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.43696 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43696 130 4S 0.00000 3.67589 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 2.65047 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 2.65047 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 2.65047 134 5XX -0.24046 -0.07660 0.00000 0.00000 0.00000 135 5YY 0.05113 -0.07660 0.00000 0.00000 0.00000 136 5ZZ 0.18933 -0.07660 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.39736 138 5XZ 0.00000 0.00000 0.00000 0.39736 0.00000 139 5YZ 0.00000 0.00000 0.39736 0.00000 0.00000 51 52 53 54 55 (T2)--V (T2)--V (T2)--V (A1)--V (E)--V Eigenvalues -- 0.46734 0.46734 0.46734 0.47401 0.56968 1 1 C 1S 0.01576 0.01576 0.01576 -0.00325 0.00000 2 2S 0.08233 0.08233 0.08233 0.04327 0.00000 3 2PX -0.19902 0.33841 -0.19902 -0.18345 0.13074 4 2PY 0.33841 -0.19902 -0.19902 -0.18345 -0.08121 5 2PZ -0.19902 -0.19902 0.33841 -0.18345 -0.04953 6 3S -0.59159 -0.59159 -0.59159 -0.46558 0.00000 7 3PX 0.56246 -0.88863 0.56246 0.90701 -0.52204 8 3PY -0.88863 0.56246 0.56246 0.90701 0.32428 9 3PZ 0.56246 0.56246 -0.88863 0.90701 0.19776 10 4XX 0.03823 -0.04023 0.03823 -0.00102 -0.09606 11 4YY -0.04023 0.03823 0.03823 -0.00102 0.05967 12 4ZZ 0.03823 0.03823 -0.04023 -0.00102 0.03639 13 4XY -0.01176 -0.01176 -0.02841 0.01100 -0.00866 14 4XZ -0.02841 -0.01176 -0.01176 0.01100 -0.01421 15 4YZ -0.01176 -0.02841 -0.01176 0.01100 0.02287 16 2 H 1S 0.15966 -0.04102 0.15966 -0.15838 -0.03667 17 2S 0.09143 -0.40621 0.09143 -0.48421 -0.44651 18 3PX -0.01177 -0.01503 -0.01177 -0.00274 -0.00221 19 3PY -0.02915 0.02732 -0.00010 -0.00273 0.01388 20 3PZ -0.00010 0.02732 -0.02915 -0.00273 0.00651 21 3 H 1S -0.04102 0.15966 0.15966 -0.15838 0.02278 22 2S -0.40621 0.09143 0.09143 -0.48421 0.27737 23 3PX 0.02732 -0.02915 -0.00010 -0.00273 -0.02731 24 3PY -0.01503 -0.01177 -0.01177 -0.00274 0.00137 25 3PZ 0.02732 -0.00010 -0.02915 -0.00273 0.01464 26 4 H 1S 0.15966 0.15966 -0.04102 -0.15838 0.01389 27 2S 0.09143 0.09143 -0.40621 -0.48421 0.16915 28 3PX -0.00010 -0.02915 0.02732 -0.00273 -0.02852 29 3PY -0.02915 -0.00010 0.02732 -0.00273 0.02080 30 3PZ -0.01177 -0.01177 -0.01503 -0.00274 0.00084 31 5 C 1S -0.01576 -0.01576 0.01576 -0.00325 0.00000 32 2S -0.08233 -0.08233 0.08233 0.04327 0.00000 33 2PX -0.19902 0.33841 0.19902 0.18345 -0.13074 34 2PY 0.33841 -0.19902 0.19902 0.18345 0.08121 35 2PZ 0.19902 0.19902 0.33841 -0.18345 -0.04953 36 3S 0.59159 0.59159 -0.59159 -0.46558 0.00000 37 3PX 0.56246 -0.88863 -0.56246 -0.90701 0.52204 38 3PY -0.88863 0.56246 -0.56246 -0.90701 -0.32428 39 3PZ -0.56246 -0.56246 -0.88863 0.90701 0.19776 40 4XX -0.03823 0.04023 0.03823 -0.00102 -0.09606 41 4YY 0.04023 -0.03823 0.03823 -0.00102 0.05967 42 4ZZ -0.03823 -0.03823 -0.04023 -0.00102 0.03639 43 4XY 0.01176 0.01176 -0.02841 0.01100 -0.00866 44 4XZ -0.02841 -0.01176 0.01176 -0.01100 0.01421 45 4YZ -0.01176 -0.02841 0.01176 -0.01100 -0.02287 46 6 H 1S 0.04102 -0.15966 0.15966 -0.15838 0.02278 47 2S 0.40621 -0.09143 0.09143 -0.48421 0.27737 48 3PX 0.02732 -0.02915 0.00010 0.00273 0.02731 49 3PY -0.01503 -0.01177 0.01177 0.00274 -0.00137 50 3PZ -0.02732 0.00010 -0.02915 -0.00273 0.01464 51 7 H 1S -0.15966 -0.15966 -0.04102 -0.15838 0.01389 52 2S -0.09143 -0.09143 -0.40621 -0.48421 0.16915 53 3PX -0.00010 -0.02915 -0.02732 0.00273 0.02852 54 3PY -0.02915 -0.00010 -0.02732 0.00273 -0.02080 55 3PZ 0.01177 0.01177 -0.01503 -0.00274 0.00084 56 8 H 1S -0.15966 0.04102 0.15966 -0.15838 -0.03667 57 2S -0.09143 0.40621 0.09143 -0.48421 -0.44651 58 3PX -0.01177 -0.01503 0.01177 0.00274 0.00221 59 3PY -0.02915 0.02732 0.00010 0.00273 -0.01388 60 3PZ 0.00010 -0.02732 -0.02915 -0.00273 0.00651 61 9 C 1S 0.01576 -0.01576 -0.01576 -0.00325 0.00000 62 2S 0.08233 -0.08233 -0.08233 0.04327 0.00000 63 2PX 0.19902 0.33841 -0.19902 0.18345 -0.13074 64 2PY 0.33841 0.19902 0.19902 -0.18345 -0.08121 65 2PZ 0.19902 -0.19902 0.33841 0.18345 0.04953 66 3S -0.59159 0.59159 0.59159 -0.46558 0.00000 67 3PX -0.56246 -0.88863 0.56246 -0.90701 0.52204 68 3PY -0.88863 -0.56246 -0.56246 0.90701 0.32428 69 3PZ -0.56246 0.56246 -0.88863 -0.90701 -0.19776 70 4XX 0.03823 0.04023 -0.03823 -0.00102 -0.09606 71 4YY -0.04023 -0.03823 -0.03823 -0.00102 0.05967 72 4ZZ 0.03823 -0.03823 0.04023 -0.00102 0.03639 73 4XY 0.01176 -0.01176 -0.02841 -0.01100 0.00866 74 4XZ -0.02841 0.01176 0.01176 0.01100 -0.01421 75 4YZ 0.01176 -0.02841 -0.01176 -0.01100 -0.02287 76 10 H 1S 0.15966 0.04102 -0.15966 -0.15838 -0.03667 77 2S 0.09143 0.40621 -0.09143 -0.48421 -0.44651 78 3PX 0.01177 -0.01503 -0.01177 0.00274 0.00221 79 3PY -0.02915 -0.02732 0.00010 -0.00273 0.01388 80 3PZ 0.00010 0.02732 -0.02915 0.00273 -0.00651 81 11 H 1S -0.04102 -0.15966 -0.15966 -0.15838 0.02278 82 2S -0.40621 -0.09143 -0.09143 -0.48421 0.27737 83 3PX -0.02732 -0.02915 -0.00010 0.00273 0.02731 84 3PY -0.01503 0.01177 0.01177 -0.00274 0.00137 85 3PZ -0.02732 -0.00010 -0.02915 0.00273 -0.01464 86 12 H 1S 0.15966 -0.15966 0.04102 -0.15838 0.01389 87 2S 0.09143 -0.09143 0.40621 -0.48421 0.16915 88 3PX 0.00010 -0.02915 0.02732 0.00273 0.02852 89 3PY -0.02915 0.00010 -0.02732 -0.00273 0.02080 90 3PZ 0.01177 -0.01177 -0.01503 0.00274 -0.00084 91 13 C 1S -0.01576 0.01576 -0.01576 -0.00325 0.00000 92 2S -0.08233 0.08233 -0.08233 0.04327 0.00000 93 2PX 0.19902 0.33841 0.19902 -0.18345 0.13074 94 2PY 0.33841 0.19902 -0.19902 0.18345 0.08121 95 2PZ -0.19902 0.19902 0.33841 0.18345 0.04953 96 3S 0.59159 -0.59159 0.59159 -0.46558 0.00000 97 3PX -0.56246 -0.88863 -0.56246 0.90701 -0.52204 98 3PY -0.88863 -0.56246 0.56246 -0.90701 -0.32428 99 3PZ 0.56246 -0.56246 -0.88863 -0.90701 -0.19776 100 4XX -0.03823 -0.04023 -0.03823 -0.00102 -0.09606 101 4YY 0.04023 0.03823 -0.03823 -0.00102 0.05967 102 4ZZ -0.03823 0.03823 0.04023 -0.00102 0.03639 103 4XY -0.01176 0.01176 -0.02841 -0.01100 0.00866 104 4XZ -0.02841 0.01176 -0.01176 -0.01100 0.01421 105 4YZ 0.01176 -0.02841 0.01176 0.01100 0.02287 106 14 H 1S -0.15966 0.15966 0.04102 -0.15838 0.01389 107 2S -0.09143 0.09143 0.40621 -0.48421 0.16915 108 3PX 0.00010 -0.02915 -0.02732 -0.00273 -0.02852 109 3PY -0.02915 0.00010 0.02732 0.00273 -0.02080 110 3PZ -0.01177 0.01177 -0.01503 0.00274 -0.00084 111 15 H 1S -0.15966 -0.04102 -0.15966 -0.15838 -0.03667 112 2S -0.09143 -0.40621 -0.09143 -0.48421 -0.44651 113 3PX 0.01177 -0.01503 0.01177 -0.00274 -0.00221 114 3PY -0.02915 -0.02732 -0.00010 0.00273 -0.01388 115 3PZ -0.00010 -0.02732 -0.02915 0.00273 -0.00651 116 16 H 1S 0.04102 0.15966 -0.15966 -0.15838 0.02278 117 2S 0.40621 0.09143 -0.09143 -0.48421 0.27737 118 3PX -0.02732 -0.02915 0.00010 -0.00273 -0.02731 119 3PY -0.01503 0.01177 -0.01177 0.00274 -0.00137 120 3PZ 0.02732 0.00010 -0.02915 0.00273 -0.01464 121 17 P 1S 0.00000 0.00000 0.00000 -0.04921 0.00000 122 2S 0.00000 0.00000 0.00000 -0.07939 0.00000 123 2PX 0.00000 -0.00740 0.00000 0.00000 0.00000 124 2PY -0.00740 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.00740 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 -1.71931 0.00000 127 3PX 0.00000 0.00639 0.00000 0.00000 0.00000 128 3PY 0.00639 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00639 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 6.73313 0.00000 131 4PX 0.00000 1.85691 0.00000 0.00000 0.00000 132 4PY 1.85691 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.85691 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.05543 0.91878 135 5YY 0.00000 0.00000 0.00000 0.05543 -0.57073 136 5ZZ 0.00000 0.00000 0.00000 0.05543 -0.34805 137 5XY 0.00000 0.00000 -0.21567 0.00000 0.00000 138 5XZ -0.21567 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.21567 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 0.56968 0.57694 0.57694 0.57694 0.68547 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00133 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12649 3 2PX -0.01829 0.00000 -0.22504 -0.22504 0.06811 4 2PY -0.10408 -0.22504 0.00000 0.22504 -0.26576 5 2PZ 0.12237 0.22504 0.22504 0.00000 0.06811 6 3S 0.00000 0.00000 0.00000 0.00000 0.19158 7 3PX 0.07305 0.00000 0.64549 0.64549 0.07760 8 3PY 0.41558 0.64549 0.00000 -0.64549 0.36003 9 3PZ -0.48862 -0.64549 -0.64549 0.00000 0.07760 10 4XX 0.01344 0.00000 0.02737 0.02737 0.01649 11 4YY 0.07647 0.02737 0.00000 -0.02737 -0.04248 12 4ZZ -0.08991 -0.02737 -0.02737 0.00000 0.01649 13 4XY 0.02141 -0.05557 -0.05557 0.00000 0.04306 14 4XZ -0.01821 0.05557 0.00000 -0.05557 -0.11402 15 4YZ -0.00320 0.00000 0.05557 0.05557 0.04306 16 2 H 1S 0.00513 0.00000 0.27064 0.27064 0.20626 17 2S 0.06248 0.00000 0.14146 0.14146 -0.56460 18 3PX 0.00031 0.00000 0.00987 0.00987 -0.02294 19 3PY 0.02492 0.03063 0.00929 -0.02584 -0.01638 20 3PZ -0.02778 -0.03063 -0.02584 0.00929 0.03541 21 3 H 1S 0.02919 0.27064 0.00000 -0.27064 -0.43262 22 2S 0.35545 0.14146 0.00000 -0.14146 0.51958 23 3PX 0.00825 0.00929 0.03063 0.02584 -0.01854 24 3PY 0.00176 0.00987 0.00000 -0.00987 0.02405 25 3PZ -0.02448 -0.02584 -0.03063 -0.00929 -0.01854 26 4 H 1S -0.03433 -0.27064 -0.27064 0.00000 0.20626 27 2S -0.41793 -0.14146 -0.14146 0.00000 -0.56460 28 3PX -0.00044 -0.00929 0.02584 0.03063 0.03541 29 3PY 0.01952 0.02584 -0.00929 -0.03063 -0.01638 30 3PZ -0.00207 -0.00987 -0.00987 0.00000 -0.02294 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00133 32 2S 0.00000 0.00000 0.00000 0.00000 0.12649 33 2PX 0.01829 0.00000 -0.22504 0.22504 0.06811 34 2PY 0.10408 -0.22504 0.00000 -0.22504 -0.26576 35 2PZ 0.12237 -0.22504 -0.22504 0.00000 -0.06811 36 3S 0.00000 0.00000 0.00000 0.00000 -0.19158 37 3PX -0.07305 0.00000 0.64549 -0.64549 0.07760 38 3PY -0.41558 0.64549 0.00000 0.64549 0.36003 39 3PZ -0.48862 0.64549 0.64549 0.00000 -0.07760 40 4XX 0.01344 0.00000 -0.02737 0.02737 -0.01649 41 4YY 0.07647 -0.02737 0.00000 -0.02737 0.04248 42 4ZZ -0.08991 0.02737 0.02737 0.00000 -0.01649 43 4XY 0.02141 0.05557 0.05557 0.00000 -0.04306 44 4XZ 0.01821 0.05557 0.00000 0.05557 -0.11402 45 4YZ 0.00320 0.00000 0.05557 -0.05557 0.04306 46 6 H 1S 0.02919 -0.27064 0.00000 -0.27064 0.43262 47 2S 0.35545 -0.14146 0.00000 -0.14146 -0.51958 48 3PX -0.00825 0.00929 0.03063 -0.02584 -0.01854 49 3PY -0.00176 0.00987 0.00000 0.00987 0.02405 50 3PZ -0.02448 0.02584 0.03063 -0.00929 0.01854 51 7 H 1S -0.03433 0.27064 0.27064 0.00000 -0.20626 52 2S -0.41793 0.14146 0.14146 0.00000 0.56460 53 3PX 0.00044 -0.00929 0.02584 -0.03063 0.03541 54 3PY -0.01952 0.02584 -0.00929 0.03063 -0.01638 55 3PZ -0.00207 0.00987 0.00987 0.00000 0.02294 56 8 H 1S 0.00513 0.00000 -0.27064 0.27064 -0.20626 57 2S 0.06248 0.00000 -0.14146 0.14146 0.56460 58 3PX -0.00031 0.00000 0.00987 -0.00987 -0.02294 59 3PY -0.02492 0.03063 0.00929 0.02584 -0.01638 60 3PZ -0.02778 0.03063 0.02584 0.00929 -0.03541 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00133 62 2S 0.00000 0.00000 0.00000 0.00000 -0.12649 63 2PX 0.01829 0.00000 0.22504 -0.22504 -0.06811 64 2PY -0.10408 0.22504 0.00000 -0.22504 -0.26576 65 2PZ -0.12237 0.22504 -0.22504 0.00000 -0.06811 66 3S 0.00000 0.00000 0.00000 0.00000 0.19158 67 3PX -0.07305 0.00000 -0.64549 0.64549 -0.07760 68 3PY 0.41558 -0.64549 0.00000 0.64549 0.36003 69 3PZ 0.48862 -0.64549 0.64549 0.00000 -0.07760 70 4XX 0.01344 0.00000 0.02737 -0.02737 0.01649 71 4YY 0.07647 -0.02737 0.00000 0.02737 -0.04248 72 4ZZ -0.08991 0.02737 -0.02737 0.00000 0.01649 73 4XY -0.02141 -0.05557 0.05557 0.00000 -0.04306 74 4XZ -0.01821 -0.05557 0.00000 0.05557 -0.11402 75 4YZ 0.00320 0.00000 -0.05557 0.05557 -0.04306 76 10 H 1S 0.00513 0.00000 0.27064 -0.27064 0.20626 77 2S 0.06248 0.00000 0.14146 -0.14146 -0.56460 78 3PX -0.00031 0.00000 -0.00987 0.00987 0.02294 79 3PY 0.02492 -0.03063 0.00929 0.02584 -0.01638 80 3PZ 0.02778 -0.03063 0.02584 0.00929 -0.03541 81 11 H 1S 0.02919 -0.27064 0.00000 0.27064 -0.43262 82 2S 0.35545 -0.14146 0.00000 0.14146 0.51958 83 3PX -0.00825 0.00929 -0.03063 0.02584 0.01854 84 3PY 0.00176 -0.00987 0.00000 0.00987 0.02405 85 3PZ 0.02448 -0.02584 0.03063 -0.00929 0.01854 86 12 H 1S -0.03433 0.27064 -0.27064 0.00000 0.20626 87 2S -0.41793 0.14146 -0.14146 0.00000 -0.56460 88 3PX 0.00044 -0.00929 -0.02584 0.03063 -0.03541 89 3PY 0.01952 -0.02584 -0.00929 0.03063 -0.01638 90 3PZ 0.00207 -0.00987 0.00987 0.00000 0.02294 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00133 92 2S 0.00000 0.00000 0.00000 0.00000 0.12649 93 2PX -0.01829 0.00000 0.22504 0.22504 -0.06811 94 2PY 0.10408 0.22504 0.00000 0.22504 -0.26576 95 2PZ -0.12237 -0.22504 0.22504 0.00000 0.06811 96 3S 0.00000 0.00000 0.00000 0.00000 -0.19158 97 3PX 0.07305 0.00000 -0.64549 -0.64549 -0.07760 98 3PY -0.41558 -0.64549 0.00000 -0.64549 0.36003 99 3PZ 0.48862 0.64549 -0.64549 0.00000 0.07760 100 4XX 0.01344 0.00000 -0.02737 -0.02737 -0.01649 101 4YY 0.07647 0.02737 0.00000 0.02737 0.04248 102 4ZZ -0.08991 -0.02737 0.02737 0.00000 -0.01649 103 4XY -0.02141 0.05557 -0.05557 0.00000 0.04306 104 4XZ 0.01821 -0.05557 0.00000 -0.05557 -0.11402 105 4YZ -0.00320 0.00000 -0.05557 -0.05557 -0.04306 106 14 H 1S -0.03433 -0.27064 0.27064 0.00000 -0.20626 107 2S -0.41793 -0.14146 0.14146 0.00000 0.56460 108 3PX -0.00044 -0.00929 -0.02584 -0.03063 -0.03541 109 3PY -0.01952 -0.02584 -0.00929 -0.03063 -0.01638 110 3PZ 0.00207 0.00987 -0.00987 0.00000 -0.02294 111 15 H 1S 0.00513 0.00000 -0.27064 -0.27064 -0.20626 112 2S 0.06248 0.00000 -0.14146 -0.14146 0.56460 113 3PX 0.00031 0.00000 -0.00987 -0.00987 0.02294 114 3PY -0.02492 -0.03063 0.00929 -0.02584 -0.01638 115 3PZ 0.02778 0.03063 -0.02584 0.00929 0.03541 116 16 H 1S 0.02919 0.27064 0.00000 0.27064 0.43262 117 2S 0.35545 0.14146 0.00000 0.14146 -0.51958 118 3PX 0.00825 0.00929 -0.03063 -0.02584 0.01854 119 3PY -0.00176 -0.00987 0.00000 -0.00987 0.02405 120 3PZ 0.02448 0.02584 -0.03063 -0.00929 -0.01854 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.04306 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.29306 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 1.15276 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.12856 0.00000 0.00000 0.00000 0.00000 135 5YY -0.73141 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.85997 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 -0.09100 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 1 1 C 1S -0.00133 -0.00133 0.00000 0.00000 0.00000 2 2S -0.12649 -0.12649 0.00000 0.00000 0.00000 3 2PX -0.26576 0.06811 0.00000 -0.32145 -0.32145 4 2PY 0.06811 0.06811 -0.32145 0.32145 0.00000 5 2PZ 0.06811 -0.26576 0.32145 0.00000 0.32145 6 3S 0.19158 0.19158 0.00000 0.00000 0.00000 7 3PX 0.36003 0.07760 0.00000 0.70658 0.70658 8 3PY 0.07760 0.07760 0.70658 -0.70658 0.00000 9 3PZ 0.07760 0.36003 -0.70658 0.00000 -0.70658 10 4XX -0.04248 0.01649 0.00000 0.02160 0.02160 11 4YY 0.01649 0.01649 0.02160 -0.02160 0.00000 12 4ZZ 0.01649 -0.04248 -0.02160 0.00000 -0.02160 13 4XY 0.04306 -0.11402 0.08541 0.00000 0.08541 14 4XZ 0.04306 0.04306 -0.08541 0.08541 0.00000 15 4YZ -0.11402 0.04306 0.00000 -0.08541 -0.08541 16 2 H 1S -0.43262 0.20626 0.00000 -0.29269 -0.29269 17 2S 0.51958 -0.56460 0.00000 0.89731 0.89731 18 3PX 0.02405 -0.02294 0.00000 0.02028 0.02028 19 3PY -0.01854 0.03541 -0.00506 -0.02493 -0.03440 20 3PZ -0.01854 -0.01638 0.00506 -0.03440 -0.02493 21 3 H 1S 0.20626 0.20626 -0.29269 0.29269 0.00000 22 2S -0.56460 -0.56460 0.89731 -0.89731 0.00000 23 3PX -0.01638 0.03541 -0.03440 0.02493 -0.00506 24 3PY -0.02294 -0.02294 0.02028 -0.02028 0.00000 25 3PZ 0.03541 -0.01638 -0.02493 0.03440 0.00506 26 4 H 1S 0.20626 -0.43262 0.29269 0.00000 0.29269 27 2S -0.56460 0.51958 -0.89731 0.00000 -0.89731 28 3PX -0.01638 -0.01854 0.03440 -0.00506 0.02493 29 3PY 0.03541 -0.01854 0.02493 0.00506 0.03440 30 3PZ -0.02294 0.02405 -0.02028 0.00000 -0.02028 31 5 C 1S 0.00133 -0.00133 0.00000 0.00000 0.00000 32 2S 0.12649 -0.12649 0.00000 0.00000 0.00000 33 2PX -0.26576 -0.06811 0.00000 0.32145 -0.32145 34 2PY 0.06811 -0.06811 -0.32145 -0.32145 0.00000 35 2PZ -0.06811 -0.26576 -0.32145 0.00000 -0.32145 36 3S -0.19158 0.19158 0.00000 0.00000 0.00000 37 3PX 0.36003 -0.07760 0.00000 -0.70658 0.70658 38 3PY 0.07760 -0.07760 0.70658 0.70658 0.00000 39 3PZ -0.07760 0.36003 0.70658 0.00000 0.70658 40 4XX 0.04248 0.01649 0.00000 0.02160 -0.02160 41 4YY -0.01649 0.01649 -0.02160 -0.02160 0.00000 42 4ZZ -0.01649 -0.04248 0.02160 0.00000 0.02160 43 4XY -0.04306 -0.11402 -0.08541 0.00000 -0.08541 44 4XZ 0.04306 -0.04306 -0.08541 -0.08541 0.00000 45 4YZ -0.11402 -0.04306 0.00000 0.08541 -0.08541 46 6 H 1S -0.20626 0.20626 0.29269 0.29269 0.00000 47 2S 0.56460 -0.56460 -0.89731 -0.89731 0.00000 48 3PX -0.01638 -0.03541 -0.03440 -0.02493 -0.00506 49 3PY -0.02294 0.02294 0.02028 0.02028 0.00000 50 3PZ -0.03541 -0.01638 0.02493 0.03440 -0.00506 51 7 H 1S -0.20626 -0.43262 -0.29269 0.00000 -0.29269 52 2S 0.56460 0.51958 0.89731 0.00000 0.89731 53 3PX -0.01638 0.01854 0.03440 0.00506 0.02493 54 3PY 0.03541 0.01854 0.02493 -0.00506 0.03440 55 3PZ 0.02294 0.02405 0.02028 0.00000 0.02028 56 8 H 1S 0.43262 0.20626 0.00000 -0.29269 0.29269 57 2S -0.51958 -0.56460 0.00000 0.89731 -0.89731 58 3PX 0.02405 0.02294 0.00000 -0.02028 0.02028 59 3PY -0.01854 -0.03541 -0.00506 0.02493 -0.03440 60 3PZ 0.01854 -0.01638 -0.00506 -0.03440 0.02493 61 9 C 1S 0.00133 0.00133 0.00000 0.00000 0.00000 62 2S 0.12649 0.12649 0.00000 0.00000 0.00000 63 2PX -0.26576 0.06811 0.00000 -0.32145 0.32145 64 2PY -0.06811 -0.06811 0.32145 -0.32145 0.00000 65 2PZ 0.06811 -0.26576 0.32145 0.00000 -0.32145 66 3S -0.19158 -0.19158 0.00000 0.00000 0.00000 67 3PX 0.36003 0.07760 0.00000 0.70658 -0.70658 68 3PY -0.07760 -0.07760 -0.70658 0.70658 0.00000 69 3PZ 0.07760 0.36003 -0.70658 0.00000 0.70658 70 4XX 0.04248 -0.01649 0.00000 -0.02160 0.02160 71 4YY -0.01649 -0.01649 -0.02160 0.02160 0.00000 72 4ZZ -0.01649 0.04248 0.02160 0.00000 -0.02160 73 4XY 0.04306 -0.11402 0.08541 0.00000 -0.08541 74 4XZ -0.04306 -0.04306 0.08541 -0.08541 0.00000 75 4YZ -0.11402 0.04306 0.00000 -0.08541 0.08541 76 10 H 1S 0.43262 -0.20626 0.00000 0.29269 -0.29269 77 2S -0.51958 0.56460 0.00000 -0.89731 0.89731 78 3PX 0.02405 -0.02294 0.00000 0.02028 -0.02028 79 3PY 0.01854 -0.03541 0.00506 0.02493 -0.03440 80 3PZ -0.01854 -0.01638 0.00506 -0.03440 0.02493 81 11 H 1S -0.20626 -0.20626 0.29269 -0.29269 0.00000 82 2S 0.56460 0.56460 -0.89731 0.89731 0.00000 83 3PX -0.01638 0.03541 -0.03440 0.02493 0.00506 84 3PY 0.02294 0.02294 -0.02028 0.02028 0.00000 85 3PZ 0.03541 -0.01638 -0.02493 0.03440 -0.00506 86 12 H 1S -0.20626 0.43262 -0.29269 0.00000 0.29269 87 2S 0.56460 -0.51958 0.89731 0.00000 -0.89731 88 3PX -0.01638 -0.01854 0.03440 -0.00506 -0.02493 89 3PY -0.03541 0.01854 -0.02493 -0.00506 0.03440 90 3PZ -0.02294 0.02405 -0.02028 0.00000 0.02028 91 13 C 1S -0.00133 0.00133 0.00000 0.00000 0.00000 92 2S -0.12649 0.12649 0.00000 0.00000 0.00000 93 2PX -0.26576 -0.06811 0.00000 0.32145 0.32145 94 2PY -0.06811 0.06811 0.32145 0.32145 0.00000 95 2PZ -0.06811 -0.26576 -0.32145 0.00000 0.32145 96 3S 0.19158 -0.19158 0.00000 0.00000 0.00000 97 3PX 0.36003 -0.07760 0.00000 -0.70658 -0.70658 98 3PY -0.07760 0.07760 -0.70658 -0.70658 0.00000 99 3PZ -0.07760 0.36003 0.70658 0.00000 -0.70658 100 4XX -0.04248 -0.01649 0.00000 -0.02160 -0.02160 101 4YY 0.01649 -0.01649 0.02160 0.02160 0.00000 102 4ZZ 0.01649 0.04248 -0.02160 0.00000 0.02160 103 4XY -0.04306 -0.11402 -0.08541 0.00000 0.08541 104 4XZ -0.04306 0.04306 0.08541 0.08541 0.00000 105 4YZ -0.11402 -0.04306 0.00000 0.08541 0.08541 106 14 H 1S 0.20626 0.43262 0.29269 0.00000 -0.29269 107 2S -0.56460 -0.51958 -0.89731 0.00000 0.89731 108 3PX -0.01638 0.01854 0.03440 0.00506 -0.02493 109 3PY -0.03541 -0.01854 -0.02493 0.00506 0.03440 110 3PZ 0.02294 0.02405 0.02028 0.00000 -0.02028 111 15 H 1S -0.43262 -0.20626 0.00000 0.29269 0.29269 112 2S 0.51958 0.56460 0.00000 -0.89731 -0.89731 113 3PX 0.02405 0.02294 0.00000 -0.02028 -0.02028 114 3PY 0.01854 0.03541 0.00506 -0.02493 -0.03440 115 3PZ 0.01854 -0.01638 -0.00506 -0.03440 -0.02493 116 16 H 1S 0.20626 -0.20626 -0.29269 -0.29269 0.00000 117 2S -0.56460 0.56460 0.89731 0.89731 0.00000 118 3PX -0.01638 -0.03541 -0.03440 -0.02493 0.00506 119 3PY 0.02294 -0.02294 -0.02028 -0.02028 0.00000 120 3PZ -0.03541 -0.01638 0.02493 0.03440 0.00506 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.04306 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04306 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.29306 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.29306 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 1.15276 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 1.15276 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 -0.09100 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ -0.09100 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.71106 0.71626 0.71626 0.71626 0.74112 1 1 C 1S 0.02751 -0.01517 -0.01517 -0.01517 0.00000 2 2S -0.64713 -0.18179 -0.18179 -0.18179 0.00000 3 2PX -0.12001 -0.22698 -0.22698 -0.32349 -0.27595 4 2PY -0.12001 -0.32349 -0.22698 -0.22698 0.17620 5 2PZ -0.12001 -0.22698 -0.32349 -0.22698 0.09974 6 3S 1.15126 0.97608 0.97608 0.97608 0.00000 7 3PX 0.34924 0.11943 0.11943 0.49575 0.44824 8 3PY 0.34924 0.49575 0.11943 0.11943 -0.28622 9 3PZ 0.34924 0.11943 0.49575 0.11943 -0.16202 10 4XX -0.00897 0.00606 0.00606 -0.01797 -0.03567 11 4YY -0.00897 -0.01797 0.00606 0.00606 0.02277 12 4ZZ -0.00897 0.00606 -0.01797 0.00606 0.01289 13 4XY -0.04022 -0.04473 -0.01568 -0.04473 0.03513 14 4XZ -0.04022 -0.01568 -0.04473 -0.04473 0.06206 15 4YZ -0.04022 -0.04473 -0.04473 -0.01568 -0.09719 16 2 H 1S 0.24594 0.06452 0.06452 0.22763 -0.42209 17 2S -0.61972 -0.31200 -0.31200 -0.37215 0.85720 18 3PX -0.03560 -0.01703 -0.01703 -0.02226 0.02661 19 3PY 0.01867 0.01642 0.00534 0.00056 -0.01799 20 3PZ 0.01867 0.00534 0.01642 0.00056 -0.02706 21 3 H 1S 0.24594 0.22763 0.06452 0.06452 0.26952 22 2S -0.61972 -0.37215 -0.31200 -0.31200 -0.54736 23 3PX 0.01867 0.00056 0.00534 0.01642 -0.00791 24 3PY -0.03560 -0.02226 -0.01703 -0.01703 -0.01699 25 3PZ 0.01867 0.00056 0.01642 0.00534 0.03668 26 4 H 1S 0.24594 0.06452 0.22763 0.06452 0.15257 27 2S -0.61972 -0.31200 -0.37215 -0.31200 -0.30984 28 3PX 0.01867 0.00534 0.00056 0.01642 -0.01869 29 3PY 0.01867 0.01642 0.00056 0.00534 0.03497 30 3PZ -0.03560 -0.01703 -0.02226 -0.01703 -0.00962 31 5 C 1S 0.02751 0.01517 -0.01517 0.01517 0.00000 32 2S -0.64713 0.18179 -0.18179 0.18179 0.00000 33 2PX 0.12001 -0.22698 0.22698 -0.32349 0.27595 34 2PY 0.12001 -0.32349 0.22698 -0.22698 -0.17620 35 2PZ -0.12001 0.22698 -0.32349 0.22698 0.09974 36 3S 1.15126 -0.97608 0.97608 -0.97608 0.00000 37 3PX -0.34924 0.11943 -0.11943 0.49575 -0.44824 38 3PY -0.34924 0.49575 -0.11943 0.11943 0.28622 39 3PZ 0.34924 -0.11943 0.49575 -0.11943 -0.16202 40 4XX -0.00897 -0.00606 0.00606 0.01797 -0.03567 41 4YY -0.00897 0.01797 0.00606 -0.00606 0.02277 42 4ZZ -0.00897 -0.00606 -0.01797 -0.00606 0.01289 43 4XY -0.04022 0.04473 -0.01568 0.04473 0.03513 44 4XZ 0.04022 -0.01568 0.04473 -0.04473 -0.06206 45 4YZ 0.04022 -0.04473 0.04473 -0.01568 0.09719 46 6 H 1S 0.24594 -0.22763 0.06452 -0.06452 0.26952 47 2S -0.61972 0.37215 -0.31200 0.31200 -0.54736 48 3PX -0.01867 0.00056 -0.00534 0.01642 0.00791 49 3PY 0.03560 -0.02226 0.01703 -0.01703 0.01699 50 3PZ 0.01867 -0.00056 0.01642 -0.00534 0.03668 51 7 H 1S 0.24594 -0.06452 0.22763 -0.06452 0.15257 52 2S -0.61972 0.31200 -0.37215 0.31200 -0.30984 53 3PX -0.01867 0.00534 -0.00056 0.01642 0.01869 54 3PY -0.01867 0.01642 -0.00056 0.00534 -0.03497 55 3PZ -0.03560 0.01703 -0.02226 0.01703 -0.00962 56 8 H 1S 0.24594 -0.06452 0.06452 -0.22763 -0.42209 57 2S -0.61972 0.31200 -0.31200 0.37215 0.85720 58 3PX 0.03560 -0.01703 0.01703 -0.02226 -0.02661 59 3PY -0.01867 0.01642 -0.00534 0.00056 0.01799 60 3PZ 0.01867 -0.00534 0.01642 -0.00056 -0.02706 61 9 C 1S 0.02751 -0.01517 0.01517 0.01517 0.00000 62 2S -0.64713 -0.18179 0.18179 0.18179 0.00000 63 2PX 0.12001 0.22698 -0.22698 -0.32349 0.27595 64 2PY -0.12001 -0.32349 0.22698 0.22698 0.17620 65 2PZ 0.12001 0.22698 -0.32349 -0.22698 -0.09974 66 3S 1.15126 0.97608 -0.97608 -0.97608 0.00000 67 3PX -0.34924 -0.11943 0.11943 0.49575 -0.44824 68 3PY 0.34924 0.49575 -0.11943 -0.11943 -0.28622 69 3PZ -0.34924 -0.11943 0.49575 0.11943 0.16202 70 4XX -0.00897 0.00606 -0.00606 0.01797 -0.03567 71 4YY -0.00897 -0.01797 -0.00606 -0.00606 0.02277 72 4ZZ -0.00897 0.00606 0.01797 -0.00606 0.01289 73 4XY 0.04022 0.04473 -0.01568 -0.04473 -0.03513 74 4XZ -0.04022 -0.01568 0.04473 0.04473 0.06206 75 4YZ 0.04022 0.04473 -0.04473 -0.01568 0.09719 76 10 H 1S 0.24594 0.06452 -0.06452 -0.22763 -0.42209 77 2S -0.61972 -0.31200 0.31200 0.37215 0.85720 78 3PX 0.03560 0.01703 -0.01703 -0.02226 -0.02661 79 3PY 0.01867 0.01642 -0.00534 -0.00056 -0.01799 80 3PZ -0.01867 -0.00534 0.01642 0.00056 0.02706 81 11 H 1S 0.24594 0.22763 -0.06452 -0.06452 0.26952 82 2S -0.61972 -0.37215 0.31200 0.31200 -0.54736 83 3PX -0.01867 -0.00056 0.00534 0.01642 0.00791 84 3PY -0.03560 -0.02226 0.01703 0.01703 -0.01699 85 3PZ -0.01867 -0.00056 0.01642 0.00534 -0.03668 86 12 H 1S 0.24594 0.06452 -0.22763 -0.06452 0.15257 87 2S -0.61972 -0.31200 0.37215 0.31200 -0.30984 88 3PX -0.01867 -0.00534 0.00056 0.01642 0.01869 89 3PY 0.01867 0.01642 -0.00056 -0.00534 0.03497 90 3PZ 0.03560 0.01703 -0.02226 -0.01703 0.00962 91 13 C 1S 0.02751 0.01517 0.01517 -0.01517 0.00000 92 2S -0.64713 0.18179 0.18179 -0.18179 0.00000 93 2PX -0.12001 0.22698 0.22698 -0.32349 -0.27595 94 2PY 0.12001 -0.32349 -0.22698 0.22698 -0.17620 95 2PZ 0.12001 -0.22698 -0.32349 0.22698 -0.09974 96 3S 1.15126 -0.97608 -0.97608 0.97608 0.00000 97 3PX 0.34924 -0.11943 -0.11943 0.49575 0.44824 98 3PY -0.34924 0.49575 0.11943 -0.11943 0.28622 99 3PZ -0.34924 0.11943 0.49575 -0.11943 0.16202 100 4XX -0.00897 -0.00606 -0.00606 -0.01797 -0.03567 101 4YY -0.00897 0.01797 -0.00606 0.00606 0.02277 102 4ZZ -0.00897 -0.00606 0.01797 0.00606 0.01289 103 4XY 0.04022 -0.04473 -0.01568 0.04473 -0.03513 104 4XZ 0.04022 -0.01568 -0.04473 0.04473 -0.06206 105 4YZ -0.04022 0.04473 0.04473 -0.01568 -0.09719 106 14 H 1S 0.24594 -0.06452 -0.22763 0.06452 0.15257 107 2S -0.61972 0.31200 0.37215 -0.31200 -0.30984 108 3PX 0.01867 -0.00534 -0.00056 0.01642 -0.01869 109 3PY -0.01867 0.01642 0.00056 -0.00534 -0.03497 110 3PZ 0.03560 -0.01703 -0.02226 0.01703 0.00962 111 15 H 1S 0.24594 -0.06452 -0.06452 0.22763 -0.42209 112 2S -0.61972 0.31200 0.31200 -0.37215 0.85720 113 3PX -0.03560 0.01703 0.01703 -0.02226 0.02661 114 3PY -0.01867 0.01642 0.00534 -0.00056 0.01799 115 3PZ -0.01867 0.00534 0.01642 -0.00056 0.02706 116 16 H 1S 0.24594 -0.22763 -0.06452 0.06452 0.26952 117 2S -0.61972 0.37215 0.31200 -0.31200 -0.54736 118 3PX 0.01867 -0.00056 -0.00534 0.01642 -0.00791 119 3PY 0.03560 -0.02226 -0.01703 0.01703 0.01699 120 3PZ -0.01867 0.00056 0.01642 -0.00534 -0.03668 121 17 P 1S -0.00984 0.00000 0.00000 0.00000 0.00000 122 2S -0.07666 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.02715 0.00000 124 2PY 0.00000 0.02715 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02715 0.00000 0.00000 126 3S -0.50963 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03152 0.00000 128 3PY 0.00000 0.03152 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03152 0.00000 0.00000 130 4S 1.85715 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.79884 0.00000 132 4PY 0.00000 -0.79884 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.79884 0.00000 0.00000 134 5XX -0.03915 0.00000 0.00000 0.00000 0.11253 135 5YY -0.03915 0.00000 0.00000 0.00000 -0.07185 136 5ZZ -0.03915 0.00000 0.00000 0.00000 -0.04067 137 5XY 0.00000 0.00000 -0.63921 0.00000 0.00000 138 5XZ 0.00000 -0.63921 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.63921 0.00000 71 72 73 74 75 (E)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09579 1 1 C 1S 0.00000 0.03570 0.03570 0.03570 -0.06792 2 2S 0.00000 -0.63928 -0.63928 -0.63928 -0.91205 3 2PX 0.04415 -0.00230 -0.00230 0.02710 0.01114 4 2PY 0.21690 0.02710 -0.00230 -0.00230 0.16701 5 2PZ -0.26105 -0.00230 0.02710 -0.00230 0.01114 6 3S 0.00000 1.08199 1.08199 1.08199 2.38187 7 3PX -0.07171 0.25086 0.25086 0.10644 -0.06814 8 3PY -0.35233 0.10644 0.25086 0.25086 -0.37728 9 3PZ 0.42404 0.25086 0.10644 0.25086 -0.06814 10 4XX 0.00571 -0.01390 -0.01390 0.02389 -0.07562 11 4YY 0.02803 0.02389 -0.01390 -0.01390 0.00057 12 4ZZ -0.03374 -0.01390 0.02389 -0.01390 -0.07562 13 4XY -0.09194 -0.01019 0.00295 -0.01019 -0.02776 14 4XZ 0.07639 0.00295 -0.01019 -0.01019 -0.01560 15 4YZ 0.01555 -0.01019 -0.01019 0.00295 -0.02776 16 2 H 1S 0.06752 0.23203 0.23203 0.24427 -0.27177 17 2S -0.13713 -0.55621 -0.55621 -0.56425 -0.08326 18 3PX -0.00426 -0.02598 -0.02598 -0.01738 0.01817 19 3PY 0.03197 0.02052 0.01471 0.02698 -0.00347 20 3PZ -0.02476 0.01471 0.02052 0.02698 0.00181 21 3 H 1S 0.33178 0.24427 0.23203 0.23203 -0.20859 22 2S -0.67379 -0.56425 -0.55621 -0.55621 -0.58077 23 3PX 0.03582 0.02698 0.01471 0.02052 -0.03164 24 3PY -0.02092 -0.01738 -0.02598 -0.02598 -0.06288 25 3PZ -0.00040 0.02698 0.02052 0.01471 -0.03164 26 4 H 1S -0.39930 0.23203 0.24427 0.23203 -0.27177 27 2S 0.81092 -0.55621 -0.56425 -0.55621 -0.08326 28 3PX -0.03156 0.01471 0.02698 0.02052 0.00181 29 3PY -0.01106 0.02052 0.02698 0.01471 -0.00347 30 3PZ 0.02518 -0.02598 -0.01738 -0.02598 0.01817 31 5 C 1S 0.00000 -0.03570 0.03570 -0.03570 0.06792 32 2S 0.00000 0.63928 -0.63928 0.63928 0.91205 33 2PX -0.04415 -0.00230 0.00230 0.02710 0.01114 34 2PY -0.21690 0.02710 0.00230 -0.00230 0.16701 35 2PZ -0.26105 0.00230 0.02710 0.00230 -0.01114 36 3S 0.00000 -1.08199 1.08199 -1.08199 -2.38187 37 3PX 0.07171 0.25086 -0.25086 0.10644 -0.06814 38 3PY 0.35233 0.10644 -0.25086 0.25086 -0.37728 39 3PZ 0.42404 -0.25086 0.10644 -0.25086 0.06814 40 4XX 0.00571 0.01390 -0.01390 -0.02389 0.07562 41 4YY 0.02803 -0.02389 -0.01390 0.01390 -0.00057 42 4ZZ -0.03374 0.01390 0.02389 0.01390 0.07562 43 4XY -0.09194 0.01019 0.00295 0.01019 0.02776 44 4XZ -0.07639 0.00295 0.01019 -0.01019 -0.01560 45 4YZ -0.01555 -0.01019 0.01019 0.00295 -0.02776 46 6 H 1S 0.33178 -0.24427 0.23203 -0.23203 0.20859 47 2S -0.67379 0.56425 -0.55621 0.55621 0.58077 48 3PX -0.03582 0.02698 -0.01471 0.02052 -0.03164 49 3PY 0.02092 -0.01738 0.02598 -0.02598 -0.06288 50 3PZ -0.00040 -0.02698 0.02052 -0.01471 0.03164 51 7 H 1S -0.39930 -0.23203 0.24427 -0.23203 0.27177 52 2S 0.81092 0.55621 -0.56425 0.55621 0.08326 53 3PX 0.03156 0.01471 -0.02698 0.02052 0.00181 54 3PY 0.01106 0.02052 -0.02698 0.01471 -0.00347 55 3PZ 0.02518 0.02598 -0.01738 0.02598 -0.01817 56 8 H 1S 0.06752 -0.23203 0.23203 -0.24427 0.27177 57 2S -0.13713 0.55621 -0.55621 0.56425 0.08326 58 3PX 0.00426 -0.02598 0.02598 -0.01738 0.01817 59 3PY -0.03197 0.02052 -0.01471 0.02698 -0.00347 60 3PZ -0.02476 -0.01471 0.02052 -0.02698 -0.00181 61 9 C 1S 0.00000 0.03570 -0.03570 -0.03570 -0.06792 62 2S 0.00000 -0.63928 0.63928 0.63928 -0.91205 63 2PX -0.04415 0.00230 -0.00230 0.02710 -0.01114 64 2PY 0.21690 0.02710 0.00230 0.00230 0.16701 65 2PZ 0.26105 0.00230 0.02710 -0.00230 -0.01114 66 3S 0.00000 1.08199 -1.08199 -1.08199 2.38187 67 3PX 0.07171 -0.25086 0.25086 0.10644 0.06814 68 3PY -0.35233 0.10644 -0.25086 -0.25086 -0.37728 69 3PZ -0.42404 -0.25086 0.10644 0.25086 0.06814 70 4XX 0.00571 -0.01390 0.01390 -0.02389 -0.07562 71 4YY 0.02803 0.02389 0.01390 0.01390 0.00057 72 4ZZ -0.03374 -0.01390 -0.02389 0.01390 -0.07562 73 4XY 0.09194 0.01019 0.00295 -0.01019 0.02776 74 4XZ 0.07639 0.00295 0.01019 0.01019 -0.01560 75 4YZ -0.01555 0.01019 -0.01019 0.00295 0.02776 76 10 H 1S 0.06752 0.23203 -0.23203 -0.24427 -0.27177 77 2S -0.13713 -0.55621 0.55621 0.56425 -0.08326 78 3PX 0.00426 0.02598 -0.02598 -0.01738 -0.01817 79 3PY 0.03197 0.02052 -0.01471 -0.02698 -0.00347 80 3PZ 0.02476 -0.01471 0.02052 0.02698 -0.00181 81 11 H 1S 0.33178 0.24427 -0.23203 -0.23203 -0.20859 82 2S -0.67379 -0.56425 0.55621 0.55621 -0.58077 83 3PX -0.03582 -0.02698 0.01471 0.02052 0.03164 84 3PY -0.02092 -0.01738 0.02598 0.02598 -0.06288 85 3PZ 0.00040 -0.02698 0.02052 0.01471 0.03164 86 12 H 1S -0.39930 0.23203 -0.24427 -0.23203 -0.27177 87 2S 0.81092 -0.55621 0.56425 0.55621 -0.08326 88 3PX 0.03156 -0.01471 0.02698 0.02052 -0.00181 89 3PY -0.01106 0.02052 -0.02698 -0.01471 -0.00347 90 3PZ -0.02518 0.02598 -0.01738 -0.02598 -0.01817 91 13 C 1S 0.00000 -0.03570 -0.03570 0.03570 0.06792 92 2S 0.00000 0.63928 0.63928 -0.63928 0.91205 93 2PX 0.04415 0.00230 0.00230 0.02710 -0.01114 94 2PY -0.21690 0.02710 -0.00230 0.00230 0.16701 95 2PZ 0.26105 -0.00230 0.02710 0.00230 0.01114 96 3S 0.00000 -1.08199 -1.08199 1.08199 -2.38187 97 3PX -0.07171 -0.25086 -0.25086 0.10644 0.06814 98 3PY 0.35233 0.10644 0.25086 -0.25086 -0.37728 99 3PZ -0.42404 0.25086 0.10644 -0.25086 -0.06814 100 4XX 0.00571 0.01390 0.01390 0.02389 0.07562 101 4YY 0.02803 -0.02389 0.01390 -0.01390 -0.00057 102 4ZZ -0.03374 0.01390 -0.02389 -0.01390 0.07562 103 4XY 0.09194 -0.01019 0.00295 0.01019 -0.02776 104 4XZ -0.07639 0.00295 -0.01019 0.01019 -0.01560 105 4YZ 0.01555 0.01019 0.01019 0.00295 0.02776 106 14 H 1S -0.39930 -0.23203 -0.24427 0.23203 0.27177 107 2S 0.81092 0.55621 0.56425 -0.55621 0.08326 108 3PX -0.03156 -0.01471 -0.02698 0.02052 -0.00181 109 3PY 0.01106 0.02052 0.02698 -0.01471 -0.00347 110 3PZ -0.02518 -0.02598 -0.01738 0.02598 0.01817 111 15 H 1S 0.06752 -0.23203 -0.23203 0.24427 0.27177 112 2S -0.13713 0.55621 0.55621 -0.56425 0.08326 113 3PX -0.00426 0.02598 0.02598 -0.01738 -0.01817 114 3PY -0.03197 0.02052 0.01471 -0.02698 -0.00347 115 3PZ 0.02476 0.01471 0.02052 -0.02698 0.00181 116 16 H 1S 0.33178 -0.24427 -0.23203 0.23203 0.20859 117 2S -0.67379 0.56425 0.55621 -0.55621 0.58077 118 3PX 0.03582 -0.02698 -0.01471 0.02052 0.03164 119 3PY 0.02092 -0.01738 -0.02598 0.02598 -0.06288 120 3PZ 0.00040 0.02698 0.02052 -0.01471 -0.03164 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.01563 0.00000 124 2PY 0.00000 -0.01563 0.00000 0.00000 0.04662 125 2PZ 0.00000 0.00000 -0.01563 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.07669 0.00000 128 3PY 0.00000 -0.07669 0.00000 0.00000 -0.41660 129 3PZ 0.00000 0.00000 -0.07669 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.86445 0.00000 132 4PY 0.00000 0.86445 0.00000 0.00000 -0.99995 133 4PZ 0.00000 0.00000 0.86445 0.00000 0.00000 134 5XX -0.01800 0.00000 0.00000 0.00000 0.00000 135 5YY -0.08845 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.10645 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.57571 0.00000 0.00000 138 5XZ 0.00000 0.57571 0.00000 0.00000 -0.38211 139 5YZ 0.00000 0.00000 0.00000 0.57571 0.00000 76 77 78 79 80 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.09579 1.09579 1.22826 1.22826 1.22826 1 1 C 1S -0.06792 -0.06792 0.00000 0.00000 0.00000 2 2S -0.91205 -0.91205 0.00000 0.00000 0.00000 3 2PX 0.16701 0.01114 0.00000 0.05522 0.05522 4 2PY 0.01114 0.01114 0.05522 -0.05522 0.00000 5 2PZ 0.01114 0.16701 -0.05522 0.00000 -0.05522 6 3S 2.38187 2.38187 0.00000 0.00000 0.00000 7 3PX -0.37728 -0.06814 0.00000 -0.18633 -0.18633 8 3PY -0.06814 -0.06814 -0.18633 0.18633 0.00000 9 3PZ -0.06814 -0.37728 0.18633 0.00000 0.18633 10 4XX 0.00057 -0.07562 0.00000 0.31127 0.31127 11 4YY -0.07562 -0.07562 0.31127 -0.31127 0.00000 12 4ZZ -0.07562 0.00057 -0.31127 0.00000 -0.31127 13 4XY -0.02776 -0.01560 0.01685 0.00000 0.01685 14 4XZ -0.02776 -0.02776 -0.01685 0.01685 0.00000 15 4YZ -0.01560 -0.02776 0.00000 -0.01685 -0.01685 16 2 H 1S -0.20859 -0.27177 0.00000 -0.01381 -0.01381 17 2S -0.58077 -0.08326 0.00000 -0.12551 -0.12551 18 3PX -0.06288 0.01817 0.00000 -0.11603 -0.11603 19 3PY -0.03164 0.00181 0.07172 -0.08831 -0.01753 20 3PZ -0.03164 -0.00347 -0.07172 -0.01753 -0.08831 21 3 H 1S -0.27177 -0.27177 -0.01381 0.01381 0.00000 22 2S -0.08326 -0.08326 -0.12551 0.12551 0.00000 23 3PX -0.00347 0.00181 -0.01753 0.08831 0.07172 24 3PY 0.01817 0.01817 -0.11603 0.11603 0.00000 25 3PZ 0.00181 -0.00347 -0.08831 0.01753 -0.07172 26 4 H 1S -0.27177 -0.20859 0.01381 0.00000 0.01381 27 2S -0.08326 -0.58077 0.12551 0.00000 0.12551 28 3PX -0.00347 -0.03164 0.01753 0.07172 0.08831 29 3PY 0.00181 -0.03164 0.08831 -0.07172 0.01753 30 3PZ 0.01817 -0.06288 0.11603 0.00000 0.11603 31 5 C 1S 0.06792 -0.06792 0.00000 0.00000 0.00000 32 2S 0.91205 -0.91205 0.00000 0.00000 0.00000 33 2PX 0.16701 -0.01114 0.00000 -0.05522 0.05522 34 2PY 0.01114 -0.01114 0.05522 0.05522 0.00000 35 2PZ -0.01114 0.16701 0.05522 0.00000 0.05522 36 3S -2.38187 2.38187 0.00000 0.00000 0.00000 37 3PX -0.37728 0.06814 0.00000 0.18633 -0.18633 38 3PY -0.06814 0.06814 -0.18633 -0.18633 0.00000 39 3PZ 0.06814 -0.37728 -0.18633 0.00000 -0.18633 40 4XX -0.00057 -0.07562 0.00000 0.31127 -0.31127 41 4YY 0.07562 -0.07562 -0.31127 -0.31127 0.00000 42 4ZZ 0.07562 0.00057 0.31127 0.00000 0.31127 43 4XY 0.02776 -0.01560 -0.01685 0.00000 -0.01685 44 4XZ -0.02776 0.02776 -0.01685 -0.01685 0.00000 45 4YZ -0.01560 0.02776 0.00000 0.01685 -0.01685 46 6 H 1S 0.27177 -0.27177 0.01381 0.01381 0.00000 47 2S 0.08326 -0.08326 0.12551 0.12551 0.00000 48 3PX -0.00347 -0.00181 -0.01753 -0.08831 0.07172 49 3PY 0.01817 -0.01817 -0.11603 -0.11603 0.00000 50 3PZ -0.00181 -0.00347 0.08831 0.01753 0.07172 51 7 H 1S 0.27177 -0.20859 -0.01381 0.00000 -0.01381 52 2S 0.08326 -0.58077 -0.12551 0.00000 -0.12551 53 3PX -0.00347 0.03164 0.01753 -0.07172 0.08831 54 3PY 0.00181 0.03164 0.08831 0.07172 0.01753 55 3PZ -0.01817 -0.06288 -0.11603 0.00000 -0.11603 56 8 H 1S 0.20859 -0.27177 0.00000 -0.01381 0.01381 57 2S 0.58077 -0.08326 0.00000 -0.12551 0.12551 58 3PX -0.06288 -0.01817 0.00000 0.11603 -0.11603 59 3PY -0.03164 -0.00181 0.07172 0.08831 -0.01753 60 3PZ 0.03164 -0.00347 0.07172 -0.01753 0.08831 61 9 C 1S 0.06792 0.06792 0.00000 0.00000 0.00000 62 2S 0.91205 0.91205 0.00000 0.00000 0.00000 63 2PX 0.16701 0.01114 0.00000 0.05522 -0.05522 64 2PY -0.01114 -0.01114 -0.05522 0.05522 0.00000 65 2PZ 0.01114 0.16701 -0.05522 0.00000 0.05522 66 3S -2.38187 -2.38187 0.00000 0.00000 0.00000 67 3PX -0.37728 -0.06814 0.00000 -0.18633 0.18633 68 3PY 0.06814 0.06814 0.18633 -0.18633 0.00000 69 3PZ -0.06814 -0.37728 0.18633 0.00000 -0.18633 70 4XX -0.00057 0.07562 0.00000 -0.31127 0.31127 71 4YY 0.07562 0.07562 -0.31127 0.31127 0.00000 72 4ZZ 0.07562 -0.00057 0.31127 0.00000 -0.31127 73 4XY -0.02776 -0.01560 0.01685 0.00000 -0.01685 74 4XZ 0.02776 0.02776 0.01685 -0.01685 0.00000 75 4YZ -0.01560 -0.02776 0.00000 -0.01685 0.01685 76 10 H 1S 0.20859 0.27177 0.00000 0.01381 -0.01381 77 2S 0.58077 0.08326 0.00000 0.12551 -0.12551 78 3PX -0.06288 0.01817 0.00000 -0.11603 0.11603 79 3PY 0.03164 -0.00181 -0.07172 0.08831 -0.01753 80 3PZ -0.03164 -0.00347 -0.07172 -0.01753 0.08831 81 11 H 1S 0.27177 0.27177 0.01381 -0.01381 0.00000 82 2S 0.08326 0.08326 0.12551 -0.12551 0.00000 83 3PX -0.00347 0.00181 -0.01753 0.08831 -0.07172 84 3PY -0.01817 -0.01817 0.11603 -0.11603 0.00000 85 3PZ 0.00181 -0.00347 -0.08831 0.01753 0.07172 86 12 H 1S 0.27177 0.20859 -0.01381 0.00000 0.01381 87 2S 0.08326 0.58077 -0.12551 0.00000 0.12551 88 3PX -0.00347 -0.03164 0.01753 0.07172 -0.08831 89 3PY -0.00181 0.03164 -0.08831 0.07172 0.01753 90 3PZ 0.01817 -0.06288 0.11603 0.00000 -0.11603 91 13 C 1S -0.06792 0.06792 0.00000 0.00000 0.00000 92 2S -0.91205 0.91205 0.00000 0.00000 0.00000 93 2PX 0.16701 -0.01114 0.00000 -0.05522 -0.05522 94 2PY -0.01114 0.01114 -0.05522 -0.05522 0.00000 95 2PZ -0.01114 0.16701 0.05522 0.00000 -0.05522 96 3S 2.38187 -2.38187 0.00000 0.00000 0.00000 97 3PX -0.37728 0.06814 0.00000 0.18633 0.18633 98 3PY 0.06814 -0.06814 0.18633 0.18633 0.00000 99 3PZ 0.06814 -0.37728 -0.18633 0.00000 0.18633 100 4XX 0.00057 0.07562 0.00000 -0.31127 -0.31127 101 4YY -0.07562 0.07562 0.31127 0.31127 0.00000 102 4ZZ -0.07562 -0.00057 -0.31127 0.00000 0.31127 103 4XY 0.02776 -0.01560 -0.01685 0.00000 0.01685 104 4XZ 0.02776 -0.02776 0.01685 0.01685 0.00000 105 4YZ -0.01560 0.02776 0.00000 0.01685 0.01685 106 14 H 1S -0.27177 0.20859 0.01381 0.00000 -0.01381 107 2S -0.08326 0.58077 0.12551 0.00000 -0.12551 108 3PX -0.00347 0.03164 0.01753 -0.07172 -0.08831 109 3PY -0.00181 -0.03164 -0.08831 -0.07172 0.01753 110 3PZ -0.01817 -0.06288 -0.11603 0.00000 0.11603 111 15 H 1S -0.20859 0.27177 0.00000 0.01381 0.01381 112 2S -0.58077 0.08326 0.00000 0.12551 0.12551 113 3PX -0.06288 -0.01817 0.00000 0.11603 0.11603 114 3PY 0.03164 0.00181 -0.07172 -0.08831 -0.01753 115 3PZ 0.03164 -0.00347 0.07172 -0.01753 -0.08831 116 16 H 1S -0.27177 0.27177 -0.01381 -0.01381 0.00000 117 2S -0.08326 0.08326 -0.12551 -0.12551 0.00000 118 3PX -0.00347 -0.00181 -0.01753 -0.08831 -0.07172 119 3PY -0.01817 0.01817 0.11603 0.11603 0.00000 120 3PZ -0.00181 -0.00347 0.08831 0.01753 -0.07172 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.04662 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04662 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.41660 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.41660 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX -0.99995 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 -0.99995 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 -0.38211 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ -0.38211 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.23826 1.30729 1.30729 1.50580 1.50580 1 1 C 1S 0.10792 0.00000 0.00000 0.02368 0.02368 2 2S 1.09686 0.00000 0.00000 0.26455 0.26455 3 2PX -0.10452 0.00438 0.00696 -0.00205 -0.05115 4 2PY -0.10452 0.00384 -0.00727 -0.05115 -0.00205 5 2PZ -0.10452 -0.00822 0.00031 -0.05115 -0.05115 6 3S -3.81225 0.00000 0.00000 -0.94543 -0.94543 7 3PX 0.99098 0.05722 0.09103 -0.16581 0.45360 8 3PY 0.99098 0.05022 -0.09506 0.45360 -0.16581 9 3PZ 0.99098 -0.10744 0.00404 0.45360 0.45360 10 4XX 0.05918 -0.17501 -0.27843 0.39338 -0.18208 11 4YY 0.05918 -0.15362 0.29078 -0.18208 0.39338 12 4ZZ 0.05918 0.32863 -0.01235 -0.18208 -0.18208 13 4XY 0.01322 0.01031 -0.00039 0.04732 0.04732 14 4XZ 0.01322 -0.00482 0.00912 0.04732 -0.05690 15 4YZ 0.01322 -0.00549 -0.00874 -0.05690 0.04732 16 2 H 1S 0.31429 0.04598 0.07316 -0.03398 0.12868 17 2S -0.22739 0.00333 0.00529 -0.04054 -0.13838 18 3PX -0.02091 0.07533 0.11984 -0.12781 0.06508 19 3PY -0.00915 -0.02252 0.10449 -0.04542 0.08354 20 3PZ -0.00915 0.10392 0.02501 -0.04542 -0.03864 21 3 H 1S 0.31429 0.04036 -0.07640 0.12868 -0.03398 22 2S -0.22739 0.00292 -0.00553 -0.13838 -0.04054 23 3PX -0.00915 -0.03030 -0.10250 0.08354 -0.04542 24 3PY -0.02091 0.06612 -0.12515 0.06508 -0.12781 25 3PZ -0.00915 0.10175 -0.03274 -0.03864 -0.04542 26 4 H 1S 0.31429 -0.08635 0.00324 0.12868 0.12868 27 2S -0.22739 -0.00625 0.00023 -0.13838 -0.13838 28 3PX -0.00915 -0.07923 -0.07175 0.08354 -0.03864 29 3PY -0.00915 -0.07362 0.07749 -0.03864 0.08354 30 3PZ -0.02091 -0.14144 0.00532 0.06508 0.06508 31 5 C 1S 0.10792 0.00000 0.00000 -0.02368 -0.02368 32 2S 1.09686 0.00000 0.00000 -0.26455 -0.26455 33 2PX 0.10452 -0.00438 -0.00696 -0.00205 -0.05115 34 2PY 0.10452 -0.00384 0.00727 -0.05115 -0.00205 35 2PZ -0.10452 -0.00822 0.00031 0.05115 0.05115 36 3S -3.81225 0.00000 0.00000 0.94543 0.94543 37 3PX -0.99098 -0.05722 -0.09103 -0.16581 0.45360 38 3PY -0.99098 -0.05022 0.09506 0.45360 -0.16581 39 3PZ 0.99098 -0.10744 0.00404 -0.45360 -0.45360 40 4XX 0.05918 -0.17501 -0.27843 -0.39338 0.18208 41 4YY 0.05918 -0.15362 0.29078 0.18208 -0.39338 42 4ZZ 0.05918 0.32863 -0.01235 0.18208 0.18208 43 4XY 0.01322 0.01031 -0.00039 -0.04732 -0.04732 44 4XZ -0.01322 0.00482 -0.00912 0.04732 -0.05690 45 4YZ -0.01322 0.00549 0.00874 -0.05690 0.04732 46 6 H 1S 0.31429 0.04036 -0.07640 -0.12868 0.03398 47 2S -0.22739 0.00292 -0.00553 0.13838 0.04054 48 3PX 0.00915 0.03030 0.10250 0.08354 -0.04542 49 3PY 0.02091 -0.06612 0.12515 0.06508 -0.12781 50 3PZ -0.00915 0.10175 -0.03274 0.03864 0.04542 51 7 H 1S 0.31429 -0.08635 0.00324 -0.12868 -0.12868 52 2S -0.22739 -0.00625 0.00023 0.13838 0.13838 53 3PX 0.00915 0.07923 0.07175 0.08354 -0.03864 54 3PY 0.00915 0.07362 -0.07749 -0.03864 0.08354 55 3PZ -0.02091 -0.14144 0.00532 -0.06508 -0.06508 56 8 H 1S 0.31429 0.04598 0.07316 0.03398 -0.12868 57 2S -0.22739 0.00333 0.00529 0.04054 0.13838 58 3PX 0.02091 -0.07533 -0.11984 -0.12781 0.06508 59 3PY 0.00915 0.02252 -0.10449 -0.04542 0.08354 60 3PZ -0.00915 0.10392 0.02501 0.04542 0.03864 61 9 C 1S 0.10792 0.00000 0.00000 -0.02368 0.02368 62 2S 1.09686 0.00000 0.00000 -0.26455 0.26455 63 2PX 0.10452 -0.00438 -0.00696 -0.00205 0.05115 64 2PY -0.10452 0.00384 -0.00727 0.05115 -0.00205 65 2PZ 0.10452 0.00822 -0.00031 -0.05115 0.05115 66 3S -3.81225 0.00000 0.00000 0.94543 -0.94543 67 3PX -0.99098 -0.05722 -0.09103 -0.16581 -0.45360 68 3PY 0.99098 0.05022 -0.09506 -0.45360 -0.16581 69 3PZ -0.99098 0.10744 -0.00404 0.45360 -0.45360 70 4XX 0.05918 -0.17501 -0.27843 -0.39338 -0.18208 71 4YY 0.05918 -0.15362 0.29078 0.18208 0.39338 72 4ZZ 0.05918 0.32863 -0.01235 0.18208 -0.18208 73 4XY -0.01322 -0.01031 0.00039 0.04732 -0.04732 74 4XZ 0.01322 -0.00482 0.00912 -0.04732 -0.05690 75 4YZ -0.01322 0.00549 0.00874 -0.05690 -0.04732 76 10 H 1S 0.31429 0.04598 0.07316 0.03398 0.12868 77 2S -0.22739 0.00333 0.00529 0.04054 -0.13838 78 3PX 0.02091 -0.07533 -0.11984 -0.12781 -0.06508 79 3PY -0.00915 -0.02252 0.10449 0.04542 0.08354 80 3PZ 0.00915 -0.10392 -0.02501 -0.04542 0.03864 81 11 H 1S 0.31429 0.04036 -0.07640 -0.12868 -0.03398 82 2S -0.22739 0.00292 -0.00553 0.13838 -0.04054 83 3PX 0.00915 0.03030 0.10250 0.08354 0.04542 84 3PY -0.02091 0.06612 -0.12515 -0.06508 -0.12781 85 3PZ 0.00915 -0.10175 0.03274 -0.03864 0.04542 86 12 H 1S 0.31429 -0.08635 0.00324 -0.12868 0.12868 87 2S -0.22739 -0.00625 0.00023 0.13838 -0.13838 88 3PX 0.00915 0.07923 0.07175 0.08354 0.03864 89 3PY -0.00915 -0.07362 0.07749 0.03864 0.08354 90 3PZ 0.02091 0.14144 -0.00532 0.06508 -0.06508 91 13 C 1S 0.10792 0.00000 0.00000 0.02368 -0.02368 92 2S 1.09686 0.00000 0.00000 0.26455 -0.26455 93 2PX -0.10452 0.00438 0.00696 -0.00205 0.05115 94 2PY 0.10452 -0.00384 0.00727 0.05115 -0.00205 95 2PZ 0.10452 0.00822 -0.00031 0.05115 -0.05115 96 3S -3.81225 0.00000 0.00000 -0.94543 0.94543 97 3PX 0.99098 0.05722 0.09103 -0.16581 -0.45360 98 3PY -0.99098 -0.05022 0.09506 -0.45360 -0.16581 99 3PZ -0.99098 0.10744 -0.00404 -0.45360 0.45360 100 4XX 0.05918 -0.17501 -0.27843 0.39338 0.18208 101 4YY 0.05918 -0.15362 0.29078 -0.18208 -0.39338 102 4ZZ 0.05918 0.32863 -0.01235 -0.18208 0.18208 103 4XY -0.01322 -0.01031 0.00039 -0.04732 0.04732 104 4XZ -0.01322 0.00482 -0.00912 -0.04732 -0.05690 105 4YZ 0.01322 -0.00549 -0.00874 -0.05690 -0.04732 106 14 H 1S 0.31429 -0.08635 0.00324 0.12868 -0.12868 107 2S -0.22739 -0.00625 0.00023 -0.13838 0.13838 108 3PX -0.00915 -0.07923 -0.07175 0.08354 0.03864 109 3PY 0.00915 0.07362 -0.07749 0.03864 0.08354 110 3PZ 0.02091 0.14144 -0.00532 -0.06508 0.06508 111 15 H 1S 0.31429 0.04598 0.07316 -0.03398 -0.12868 112 2S -0.22739 0.00333 0.00529 -0.04054 0.13838 113 3PX -0.02091 0.07533 0.11984 -0.12781 -0.06508 114 3PY 0.00915 0.02252 -0.10449 0.04542 0.08354 115 3PZ 0.00915 -0.10392 -0.02501 0.04542 -0.03864 116 16 H 1S 0.31429 0.04036 -0.07640 0.12868 0.03398 117 2S -0.22739 0.00292 -0.00553 -0.13838 0.04054 118 3PX -0.00915 -0.03030 -0.10250 0.08354 0.04542 119 3PY 0.02091 -0.06612 0.12515 -0.06508 -0.12781 120 3PZ 0.00915 -0.10175 0.03274 0.03864 -0.04542 121 17 P 1S -0.02387 0.00000 0.00000 0.00000 0.00000 122 2S -0.28865 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.02184 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.02184 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -1.72841 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03965 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.03965 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 10.54831 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 2.25737 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 2.25737 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.10121 -0.20439 -0.32516 0.00000 0.00000 135 5YY 0.10121 -0.17941 0.33959 0.00000 0.00000 136 5ZZ 0.10121 0.38379 -0.01442 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04547 139 5YZ 0.00000 0.00000 0.00000 -0.04547 0.00000 86 87 88 89 90 (T2)--V (A1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.50580 1.75119 1.85230 1.85230 1.85230 1 1 C 1S 0.02368 0.00823 0.00000 0.00000 0.00000 2 2S 0.26455 0.24983 0.00000 0.00000 0.00000 3 2PX -0.05115 -0.04664 0.01283 0.00000 0.01283 4 2PY -0.05115 -0.04664 0.00000 0.01283 -0.01283 5 2PZ -0.00205 -0.04664 -0.01283 -0.01283 0.00000 6 3S -0.94543 -0.72596 0.00000 0.00000 0.00000 7 3PX 0.45360 0.44666 -0.04683 0.00000 -0.04683 8 3PY 0.45360 0.44666 0.00000 -0.04683 0.04683 9 3PZ -0.16581 0.44666 0.04683 0.04683 0.00000 10 4XX -0.18208 -0.03443 0.00127 0.00000 0.00127 11 4YY -0.18208 -0.03443 0.00000 0.00127 -0.00127 12 4ZZ 0.39338 -0.03443 -0.00127 -0.00127 0.00000 13 4XY -0.05690 -0.24518 -0.03630 -0.03630 0.00000 14 4XZ 0.04732 -0.24518 0.00000 0.03630 -0.03630 15 4YZ 0.04732 -0.24518 0.03630 0.00000 0.03630 16 2 H 1S 0.12868 -0.06280 -0.03198 0.00000 -0.03198 17 2S -0.13838 -0.08611 -0.01608 0.00000 -0.01608 18 3PX 0.06508 -0.05587 0.01922 0.00000 0.01922 19 3PY -0.03864 -0.08034 -0.20840 0.21309 0.18916 20 3PZ 0.08354 -0.08034 0.18916 -0.21309 -0.20840 21 3 H 1S 0.12868 -0.06280 0.00000 -0.03198 0.03198 22 2S -0.13838 -0.08611 0.00000 -0.01608 0.01608 23 3PX -0.03864 -0.08034 0.21309 -0.20840 -0.18916 24 3PY 0.06508 -0.05587 0.00000 0.01922 -0.01922 25 3PZ 0.08354 -0.08034 -0.21309 0.18916 0.20840 26 4 H 1S -0.03398 -0.06280 0.03198 0.03198 0.00000 27 2S -0.04054 -0.08611 0.01608 0.01608 0.00000 28 3PX -0.04542 -0.08034 -0.18916 0.20840 0.21309 29 3PY -0.04542 -0.08034 0.20840 -0.18916 -0.21309 30 3PZ -0.12781 -0.05587 -0.01922 -0.01922 0.00000 31 5 C 1S 0.02368 0.00823 0.00000 0.00000 0.00000 32 2S 0.26455 0.24983 0.00000 0.00000 0.00000 33 2PX 0.05115 0.04664 0.01283 0.00000 -0.01283 34 2PY 0.05115 0.04664 0.00000 0.01283 0.01283 35 2PZ -0.00205 -0.04664 0.01283 0.01283 0.00000 36 3S -0.94543 -0.72596 0.00000 0.00000 0.00000 37 3PX -0.45360 -0.44666 -0.04683 0.00000 0.04683 38 3PY -0.45360 -0.44666 0.00000 -0.04683 -0.04683 39 3PZ -0.16581 0.44666 -0.04683 -0.04683 0.00000 40 4XX -0.18208 -0.03443 -0.00127 0.00000 0.00127 41 4YY -0.18208 -0.03443 0.00000 -0.00127 -0.00127 42 4ZZ 0.39338 -0.03443 0.00127 0.00127 0.00000 43 4XY -0.05690 -0.24518 0.03630 0.03630 0.00000 44 4XZ -0.04732 0.24518 0.00000 0.03630 0.03630 45 4YZ -0.04732 0.24518 0.03630 0.00000 -0.03630 46 6 H 1S 0.12868 -0.06280 0.00000 0.03198 0.03198 47 2S -0.13838 -0.08611 0.00000 0.01608 0.01608 48 3PX 0.03864 0.08034 0.21309 -0.20840 0.18916 49 3PY -0.06508 0.05587 0.00000 0.01922 0.01922 50 3PZ 0.08354 -0.08034 0.21309 -0.18916 0.20840 51 7 H 1S -0.03398 -0.06280 -0.03198 -0.03198 0.00000 52 2S -0.04054 -0.08611 -0.01608 -0.01608 0.00000 53 3PX 0.04542 0.08034 -0.18916 0.20840 -0.21309 54 3PY 0.04542 0.08034 0.20840 -0.18916 0.21309 55 3PZ -0.12781 -0.05587 0.01922 0.01922 0.00000 56 8 H 1S 0.12868 -0.06280 0.03198 0.00000 -0.03198 57 2S -0.13838 -0.08611 0.01608 0.00000 -0.01608 58 3PX -0.06508 0.05587 0.01922 0.00000 -0.01922 59 3PY 0.03864 0.08034 -0.20840 0.21309 -0.18916 60 3PZ 0.08354 -0.08034 -0.18916 0.21309 -0.20840 61 9 C 1S -0.02368 0.00823 0.00000 0.00000 0.00000 62 2S -0.26455 0.24983 0.00000 0.00000 0.00000 63 2PX -0.05115 0.04664 -0.01283 0.00000 0.01283 64 2PY 0.05115 -0.04664 0.00000 -0.01283 0.01283 65 2PZ -0.00205 0.04664 0.01283 -0.01283 0.00000 66 3S 0.94543 -0.72596 0.00000 0.00000 0.00000 67 3PX 0.45360 -0.44666 0.04683 0.00000 -0.04683 68 3PY -0.45360 0.44666 0.00000 0.04683 -0.04683 69 3PZ -0.16581 -0.44666 -0.04683 0.04683 0.00000 70 4XX 0.18208 -0.03443 0.00127 0.00000 -0.00127 71 4YY 0.18208 -0.03443 0.00000 -0.00127 0.00127 72 4ZZ -0.39338 -0.03443 -0.00127 0.00127 0.00000 73 4XY -0.05690 0.24518 0.03630 -0.03630 0.00000 74 4XZ -0.04732 -0.24518 0.00000 -0.03630 0.03630 75 4YZ 0.04732 0.24518 -0.03630 0.00000 0.03630 76 10 H 1S -0.12868 -0.06280 -0.03198 0.00000 0.03198 77 2S 0.13838 -0.08611 -0.01608 0.00000 0.01608 78 3PX 0.06508 0.05587 -0.01922 0.00000 0.01922 79 3PY 0.03864 -0.08034 -0.20840 -0.21309 -0.18916 80 3PZ 0.08354 0.08034 -0.18916 -0.21309 -0.20840 81 11 H 1S -0.12868 -0.06280 0.00000 0.03198 -0.03198 82 2S 0.13838 -0.08611 0.00000 0.01608 -0.01608 83 3PX -0.03864 0.08034 -0.21309 -0.20840 -0.18916 84 3PY -0.06508 -0.05587 0.00000 -0.01922 0.01922 85 3PZ 0.08354 0.08034 0.21309 0.18916 0.20840 86 12 H 1S 0.03398 -0.06280 0.03198 -0.03198 0.00000 87 2S 0.04054 -0.08611 0.01608 -0.01608 0.00000 88 3PX -0.04542 0.08034 0.18916 0.20840 0.21309 89 3PY 0.04542 -0.08034 0.20840 0.18916 0.21309 90 3PZ -0.12781 0.05587 0.01922 -0.01922 0.00000 91 13 C 1S -0.02368 0.00823 0.00000 0.00000 0.00000 92 2S -0.26455 0.24983 0.00000 0.00000 0.00000 93 2PX 0.05115 -0.04664 -0.01283 0.00000 -0.01283 94 2PY -0.05115 0.04664 0.00000 -0.01283 -0.01283 95 2PZ -0.00205 0.04664 -0.01283 0.01283 0.00000 96 3S 0.94543 -0.72596 0.00000 0.00000 0.00000 97 3PX -0.45360 0.44666 0.04683 0.00000 0.04683 98 3PY 0.45360 -0.44666 0.00000 0.04683 0.04683 99 3PZ -0.16581 -0.44666 0.04683 -0.04683 0.00000 100 4XX 0.18208 -0.03443 -0.00127 0.00000 -0.00127 101 4YY 0.18208 -0.03443 0.00000 0.00127 0.00127 102 4ZZ -0.39338 -0.03443 0.00127 -0.00127 0.00000 103 4XY -0.05690 0.24518 -0.03630 0.03630 0.00000 104 4XZ 0.04732 0.24518 0.00000 -0.03630 -0.03630 105 4YZ -0.04732 -0.24518 -0.03630 0.00000 -0.03630 106 14 H 1S 0.03398 -0.06280 -0.03198 0.03198 0.00000 107 2S 0.04054 -0.08611 -0.01608 0.01608 0.00000 108 3PX 0.04542 -0.08034 0.18916 0.20840 -0.21309 109 3PY -0.04542 0.08034 0.20840 0.18916 -0.21309 110 3PZ -0.12781 0.05587 -0.01922 0.01922 0.00000 111 15 H 1S -0.12868 -0.06280 0.03198 0.00000 0.03198 112 2S 0.13838 -0.08611 0.01608 0.00000 0.01608 113 3PX -0.06508 -0.05587 -0.01922 0.00000 -0.01922 114 3PY -0.03864 0.08034 -0.20840 -0.21309 0.18916 115 3PZ 0.08354 0.08034 0.18916 0.21309 -0.20840 116 16 H 1S -0.12868 -0.06280 0.00000 -0.03198 -0.03198 117 2S 0.13838 -0.08611 0.00000 -0.01608 -0.01608 118 3PX 0.03864 -0.08034 -0.21309 -0.20840 0.18916 119 3PY 0.06508 0.05587 0.00000 -0.01922 -0.01922 120 3PZ 0.08354 0.08034 -0.21309 -0.18916 0.20840 121 17 P 1S 0.00000 0.05077 0.00000 0.00000 0.00000 122 2S 0.00000 -0.22554 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.02184 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.30592 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.03965 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 2.52287 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 2.25737 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 -0.36629 0.00000 0.00000 0.00000 135 5YY 0.00000 -0.36629 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.36629 0.00000 0.00000 0.00000 137 5XY -0.04547 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (A2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.85328 1.87433 1.87433 1.88005 1.88005 1 1 C 1S 0.00000 0.00000 0.00000 0.00693 0.00693 2 2S 0.00000 0.00000 0.00000 0.04744 0.04744 3 2PX 0.00000 0.02679 0.02712 -0.03022 -0.03022 4 2PY 0.00000 -0.03688 0.00964 -0.03022 0.06650 5 2PZ 0.00000 0.01010 -0.03676 0.06650 -0.03022 6 3S 0.00000 0.00000 0.00000 -0.30460 -0.30460 7 3PX 0.00000 -0.13345 -0.13513 0.36447 0.36447 8 3PY 0.00000 0.18375 -0.04800 0.36447 -0.22625 9 3PZ 0.00000 -0.05030 0.18314 -0.22625 0.36447 10 4XX 0.00000 0.00850 0.00861 -0.05178 -0.05178 11 4YY 0.00000 -0.01171 0.00306 -0.05178 0.08119 12 4ZZ 0.00000 0.00321 -0.01167 0.08119 -0.05178 13 4XY 0.00000 0.06632 -0.24144 0.14444 -0.20994 14 4XZ 0.00000 -0.24225 0.06329 -0.20994 0.14444 15 4YZ 0.00000 0.17593 0.17815 -0.20994 -0.20994 16 2 H 1S 0.00000 -0.18813 -0.19050 0.11531 0.11531 17 2S 0.00000 0.04659 0.04718 -0.05460 -0.05460 18 3PX 0.00000 0.15719 0.15917 -0.12111 -0.12111 19 3PY 0.20560 -0.09717 0.06207 -0.10543 0.07259 20 3PZ -0.20560 0.06328 -0.09639 0.07259 -0.10543 21 3 H 1S 0.00000 0.25904 -0.06767 0.11531 -0.32348 22 2S 0.00000 -0.06416 0.01676 -0.05460 -0.02239 23 3PX -0.20560 0.05183 0.10300 -0.10543 -0.07040 24 3PY 0.00000 -0.21644 0.05654 -0.12111 0.15375 25 3PZ 0.20560 -0.00517 -0.11519 0.07259 -0.07040 26 4 H 1S 0.00000 -0.07091 0.25817 -0.32348 0.11531 27 2S 0.00000 0.01756 -0.06394 -0.02239 -0.05460 28 3PX 0.20560 0.10234 0.05312 -0.07040 -0.10543 29 3PY -0.20560 -0.11511 -0.00661 -0.07040 0.07259 30 3PZ 0.00000 0.05925 -0.21572 0.15375 -0.12111 31 5 C 1S 0.00000 0.00000 0.00000 0.00693 -0.00693 32 2S 0.00000 0.00000 0.00000 0.04744 -0.04744 33 2PX 0.00000 -0.02679 -0.02712 0.03022 -0.03022 34 2PY 0.00000 0.03688 -0.00964 0.03022 0.06650 35 2PZ 0.00000 0.01010 -0.03676 0.06650 0.03022 36 3S 0.00000 0.00000 0.00000 -0.30460 0.30460 37 3PX 0.00000 0.13345 0.13513 -0.36447 0.36447 38 3PY 0.00000 -0.18375 0.04800 -0.36447 -0.22625 39 3PZ 0.00000 -0.05030 0.18314 -0.22625 -0.36447 40 4XX 0.00000 0.00850 0.00861 -0.05178 0.05178 41 4YY 0.00000 -0.01171 0.00306 -0.05178 -0.08119 42 4ZZ 0.00000 0.00321 -0.01167 0.08119 0.05178 43 4XY 0.00000 0.06632 -0.24144 0.14444 0.20994 44 4XZ 0.00000 0.24225 -0.06329 0.20994 0.14444 45 4YZ 0.00000 -0.17593 -0.17815 0.20994 -0.20994 46 6 H 1S 0.00000 0.25904 -0.06767 0.11531 0.32348 47 2S 0.00000 -0.06416 0.01676 -0.05460 0.02239 48 3PX 0.20560 -0.05183 -0.10300 0.10543 -0.07040 49 3PY 0.00000 0.21644 -0.05654 0.12111 0.15375 50 3PZ 0.20560 -0.00517 -0.11519 0.07259 0.07040 51 7 H 1S 0.00000 -0.07091 0.25817 -0.32348 -0.11531 52 2S 0.00000 0.01756 -0.06394 -0.02239 0.05460 53 3PX -0.20560 -0.10234 -0.05312 0.07040 -0.10543 54 3PY 0.20560 0.11511 0.00661 0.07040 0.07259 55 3PZ 0.00000 0.05925 -0.21572 0.15375 0.12111 56 8 H 1S 0.00000 -0.18813 -0.19050 0.11531 -0.11531 57 2S 0.00000 0.04659 0.04718 -0.05460 0.05460 58 3PX 0.00000 -0.15719 -0.15917 0.12111 -0.12111 59 3PY -0.20560 0.09717 -0.06207 0.10543 0.07259 60 3PZ -0.20560 0.06328 -0.09639 0.07259 0.10543 61 9 C 1S 0.00000 0.00000 0.00000 -0.00693 0.00693 62 2S 0.00000 0.00000 0.00000 -0.04744 0.04744 63 2PX 0.00000 -0.02679 -0.02712 -0.03022 0.03022 64 2PY 0.00000 -0.03688 0.00964 0.03022 0.06650 65 2PZ 0.00000 -0.01010 0.03676 0.06650 0.03022 66 3S 0.00000 0.00000 0.00000 0.30460 -0.30460 67 3PX 0.00000 0.13345 0.13513 0.36447 -0.36447 68 3PY 0.00000 0.18375 -0.04800 -0.36447 -0.22625 69 3PZ 0.00000 0.05030 -0.18314 -0.22625 -0.36447 70 4XX 0.00000 0.00850 0.00861 0.05178 -0.05178 71 4YY 0.00000 -0.01171 0.00306 0.05178 0.08119 72 4ZZ 0.00000 0.00321 -0.01167 -0.08119 -0.05178 73 4XY 0.00000 -0.06632 0.24144 0.14444 0.20994 74 4XZ 0.00000 -0.24225 0.06329 0.20994 0.14444 75 4YZ 0.00000 -0.17593 -0.17815 -0.20994 0.20994 76 10 H 1S 0.00000 -0.18813 -0.19050 -0.11531 0.11531 77 2S 0.00000 0.04659 0.04718 0.05460 -0.05460 78 3PX 0.00000 -0.15719 -0.15917 -0.12111 0.12111 79 3PY 0.20560 -0.09717 0.06207 0.10543 0.07259 80 3PZ 0.20560 -0.06328 0.09639 0.07259 0.10543 81 11 H 1S 0.00000 0.25904 -0.06767 -0.11531 -0.32348 82 2S 0.00000 -0.06416 0.01676 0.05460 -0.02239 83 3PX 0.20560 -0.05183 -0.10300 -0.10543 0.07040 84 3PY 0.00000 -0.21644 0.05654 0.12111 0.15375 85 3PZ -0.20560 0.00517 0.11519 0.07259 0.07040 86 12 H 1S 0.00000 -0.07091 0.25817 0.32348 0.11531 87 2S 0.00000 0.01756 -0.06394 0.02239 -0.05460 88 3PX -0.20560 -0.10234 -0.05312 -0.07040 0.10543 89 3PY -0.20560 -0.11511 -0.00661 0.07040 0.07259 90 3PZ 0.00000 -0.05925 0.21572 0.15375 0.12111 91 13 C 1S 0.00000 0.00000 0.00000 -0.00693 -0.00693 92 2S 0.00000 0.00000 0.00000 -0.04744 -0.04744 93 2PX 0.00000 0.02679 0.02712 0.03022 0.03022 94 2PY 0.00000 0.03688 -0.00964 -0.03022 0.06650 95 2PZ 0.00000 -0.01010 0.03676 0.06650 -0.03022 96 3S 0.00000 0.00000 0.00000 0.30460 0.30460 97 3PX 0.00000 -0.13345 -0.13513 -0.36447 -0.36447 98 3PY 0.00000 -0.18375 0.04800 0.36447 -0.22625 99 3PZ 0.00000 0.05030 -0.18314 -0.22625 0.36447 100 4XX 0.00000 0.00850 0.00861 0.05178 0.05178 101 4YY 0.00000 -0.01171 0.00306 0.05178 -0.08119 102 4ZZ 0.00000 0.00321 -0.01167 -0.08119 0.05178 103 4XY 0.00000 -0.06632 0.24144 0.14444 -0.20994 104 4XZ 0.00000 0.24225 -0.06329 -0.20994 0.14444 105 4YZ 0.00000 0.17593 0.17815 0.20994 0.20994 106 14 H 1S 0.00000 -0.07091 0.25817 0.32348 -0.11531 107 2S 0.00000 0.01756 -0.06394 0.02239 0.05460 108 3PX 0.20560 0.10234 0.05312 0.07040 0.10543 109 3PY 0.20560 0.11511 0.00661 -0.07040 0.07259 110 3PZ 0.00000 -0.05925 0.21572 0.15375 -0.12111 111 15 H 1S 0.00000 -0.18813 -0.19050 -0.11531 -0.11531 112 2S 0.00000 0.04659 0.04718 0.05460 0.05460 113 3PX 0.00000 0.15719 0.15917 0.12111 0.12111 114 3PY -0.20560 0.09717 -0.06207 -0.10543 0.07259 115 3PZ 0.20560 -0.06328 0.09639 0.07259 -0.10543 116 16 H 1S 0.00000 0.25904 -0.06767 -0.11531 0.32348 117 2S 0.00000 -0.06416 0.01676 0.05460 0.02239 118 3PX -0.20560 0.05183 0.10300 0.10543 0.07040 119 3PY 0.00000 0.21644 -0.05654 -0.12111 0.15375 120 3PZ -0.20560 0.00517 0.11519 0.07259 -0.07040 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.05420 125 2PZ 0.00000 0.00000 0.00000 -0.05420 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.27017 129 3PZ 0.00000 0.00000 0.00000 0.27017 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.96836 133 4PZ 0.00000 0.00000 0.00000 0.96836 0.00000 134 5XX 0.00000 0.01802 0.01825 0.00000 0.00000 135 5YY 0.00000 -0.02481 0.00648 0.00000 0.00000 136 5ZZ 0.00000 0.00679 -0.02473 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.14209 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.14209 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.88005 1.93274 1.93274 1.93274 1.96549 1 1 C 1S 0.00693 0.00000 0.00000 0.00000 0.01828 2 2S 0.04744 0.00000 0.00000 0.00000 0.13628 3 2PX 0.06650 -0.09003 0.00000 -0.09003 -0.07175 4 2PY -0.03022 0.00000 -0.09003 0.09003 0.02517 5 2PZ -0.03022 0.09003 0.09003 0.00000 0.02517 6 3S -0.30460 0.00000 0.00000 0.00000 -0.39075 7 3PX -0.22625 0.31218 0.00000 0.31218 0.42366 8 3PY 0.36447 0.00000 0.31218 -0.31218 0.18382 9 3PZ 0.36447 -0.31218 -0.31218 0.00000 0.18382 10 4XX 0.08119 -0.01814 0.00000 -0.01814 0.00055 11 4YY -0.05178 0.00000 -0.01814 0.01814 -0.02938 12 4ZZ -0.05178 0.01814 0.01814 0.00000 -0.02938 13 4XY -0.20994 0.25516 0.25516 0.00000 -0.17186 14 4XZ -0.20994 0.00000 -0.25516 0.25516 -0.17186 15 4YZ 0.14444 -0.25516 0.00000 -0.25516 -0.37134 16 2 H 1S -0.32348 0.28047 0.00000 0.28047 0.08379 17 2S -0.02239 0.00088 0.00000 0.00088 0.03055 18 3PX 0.15375 -0.13835 0.00000 -0.13835 -0.06846 19 3PY -0.07040 0.00490 -0.03582 0.12754 -0.01153 20 3PZ -0.07040 0.12754 0.03582 0.00490 -0.01153 21 3 H 1S 0.11531 0.00000 0.28047 -0.28047 -0.10694 22 2S -0.05460 0.00000 0.00088 -0.00088 -0.00054 23 3PX 0.07259 -0.03582 0.00490 -0.12754 -0.11558 24 3PY -0.12111 0.00000 -0.13835 0.13835 -0.02962 25 3PZ -0.10543 0.03582 0.12754 -0.00490 -0.10201 26 4 H 1S 0.11531 -0.28047 -0.28047 0.00000 -0.10694 27 2S -0.05460 -0.00088 -0.00088 0.00000 -0.00054 28 3PX 0.07259 -0.12754 -0.00490 -0.03582 -0.11558 29 3PY -0.10543 -0.00490 -0.12754 0.03582 -0.10201 30 3PZ -0.12111 0.13835 0.13835 0.00000 -0.02962 31 5 C 1S -0.00693 0.00000 0.00000 0.00000 -0.01828 32 2S -0.04744 0.00000 0.00000 0.00000 -0.13628 33 2PX 0.06650 -0.09003 0.00000 0.09003 -0.07175 34 2PY -0.03022 0.00000 -0.09003 -0.09003 0.02517 35 2PZ 0.03022 -0.09003 -0.09003 0.00000 -0.02517 36 3S 0.30460 0.00000 0.00000 0.00000 0.39075 37 3PX -0.22625 0.31218 0.00000 -0.31218 0.42366 38 3PY 0.36447 0.00000 0.31218 0.31218 0.18382 39 3PZ -0.36447 0.31218 0.31218 0.00000 -0.18382 40 4XX -0.08119 0.01814 0.00000 -0.01814 -0.00055 41 4YY 0.05178 0.00000 0.01814 0.01814 0.02938 42 4ZZ 0.05178 -0.01814 -0.01814 0.00000 0.02938 43 4XY 0.20994 -0.25516 -0.25516 0.00000 0.17186 44 4XZ -0.20994 0.00000 -0.25516 -0.25516 -0.17186 45 4YZ 0.14444 -0.25516 0.00000 0.25516 -0.37134 46 6 H 1S -0.11531 0.00000 -0.28047 -0.28047 0.10694 47 2S 0.05460 0.00000 -0.00088 -0.00088 0.00054 48 3PX 0.07259 -0.03582 0.00490 0.12754 -0.11558 49 3PY -0.12111 0.00000 -0.13835 -0.13835 -0.02962 50 3PZ 0.10543 -0.03582 -0.12754 -0.00490 0.10201 51 7 H 1S -0.11531 0.28047 0.28047 0.00000 0.10694 52 2S 0.05460 0.00088 0.00088 0.00000 0.00054 53 3PX 0.07259 -0.12754 -0.00490 0.03582 -0.11558 54 3PY -0.10543 -0.00490 -0.12754 -0.03582 -0.10201 55 3PZ 0.12111 -0.13835 -0.13835 0.00000 0.02962 56 8 H 1S 0.32348 -0.28047 0.00000 0.28047 -0.08379 57 2S 0.02239 -0.00088 0.00000 0.00088 -0.03055 58 3PX 0.15375 -0.13835 0.00000 0.13835 -0.06846 59 3PY -0.07040 0.00490 -0.03582 -0.12754 -0.01153 60 3PZ 0.07040 -0.12754 -0.03582 0.00490 0.01153 61 9 C 1S -0.00693 0.00000 0.00000 0.00000 -0.01828 62 2S -0.04744 0.00000 0.00000 0.00000 -0.13628 63 2PX 0.06650 0.09003 0.00000 -0.09003 -0.07175 64 2PY 0.03022 0.00000 0.09003 -0.09003 -0.02517 65 2PZ -0.03022 -0.09003 0.09003 0.00000 0.02517 66 3S 0.30460 0.00000 0.00000 0.00000 0.39075 67 3PX -0.22625 -0.31218 0.00000 0.31218 0.42366 68 3PY -0.36447 0.00000 -0.31218 0.31218 -0.18382 69 3PZ 0.36447 0.31218 -0.31218 0.00000 0.18382 70 4XX -0.08119 -0.01814 0.00000 0.01814 -0.00055 71 4YY 0.05178 0.00000 0.01814 -0.01814 0.02938 72 4ZZ 0.05178 0.01814 -0.01814 0.00000 0.02938 73 4XY -0.20994 -0.25516 0.25516 0.00000 -0.17186 74 4XZ 0.20994 0.00000 0.25516 -0.25516 0.17186 75 4YZ 0.14444 0.25516 0.00000 -0.25516 -0.37134 76 10 H 1S 0.32348 0.28047 0.00000 -0.28047 -0.08379 77 2S 0.02239 0.00088 0.00000 -0.00088 -0.03055 78 3PX 0.15375 0.13835 0.00000 -0.13835 -0.06846 79 3PY 0.07040 0.00490 0.03582 -0.12754 0.01153 80 3PZ -0.07040 -0.12754 0.03582 0.00490 -0.01153 81 11 H 1S -0.11531 0.00000 -0.28047 0.28047 0.10694 82 2S 0.05460 0.00000 -0.00088 0.00088 0.00054 83 3PX 0.07259 0.03582 0.00490 -0.12754 -0.11558 84 3PY 0.12111 0.00000 0.13835 -0.13835 0.02962 85 3PZ -0.10543 -0.03582 0.12754 -0.00490 -0.10201 86 12 H 1S -0.11531 -0.28047 0.28047 0.00000 0.10694 87 2S 0.05460 -0.00088 0.00088 0.00000 0.00054 88 3PX 0.07259 0.12754 -0.00490 -0.03582 -0.11558 89 3PY 0.10543 -0.00490 0.12754 -0.03582 0.10201 90 3PZ -0.12111 -0.13835 0.13835 0.00000 -0.02962 91 13 C 1S 0.00693 0.00000 0.00000 0.00000 0.01828 92 2S 0.04744 0.00000 0.00000 0.00000 0.13628 93 2PX 0.06650 0.09003 0.00000 0.09003 -0.07175 94 2PY 0.03022 0.00000 0.09003 0.09003 -0.02517 95 2PZ 0.03022 0.09003 -0.09003 0.00000 -0.02517 96 3S -0.30460 0.00000 0.00000 0.00000 -0.39075 97 3PX -0.22625 -0.31218 0.00000 -0.31218 0.42366 98 3PY -0.36447 0.00000 -0.31218 -0.31218 -0.18382 99 3PZ -0.36447 -0.31218 0.31218 0.00000 -0.18382 100 4XX 0.08119 0.01814 0.00000 0.01814 0.00055 101 4YY -0.05178 0.00000 -0.01814 -0.01814 -0.02938 102 4ZZ -0.05178 -0.01814 0.01814 0.00000 -0.02938 103 4XY 0.20994 0.25516 -0.25516 0.00000 0.17186 104 4XZ 0.20994 0.00000 0.25516 0.25516 0.17186 105 4YZ 0.14444 0.25516 0.00000 0.25516 -0.37134 106 14 H 1S 0.11531 0.28047 -0.28047 0.00000 -0.10694 107 2S -0.05460 0.00088 -0.00088 0.00000 -0.00054 108 3PX 0.07259 0.12754 -0.00490 0.03582 -0.11558 109 3PY 0.10543 -0.00490 0.12754 0.03582 0.10201 110 3PZ 0.12111 0.13835 -0.13835 0.00000 0.02962 111 15 H 1S -0.32348 -0.28047 0.00000 -0.28047 0.08379 112 2S -0.02239 -0.00088 0.00000 -0.00088 0.03055 113 3PX 0.15375 0.13835 0.00000 0.13835 -0.06846 114 3PY 0.07040 0.00490 0.03582 0.12754 0.01153 115 3PZ 0.07040 0.12754 -0.03582 0.00490 0.01153 116 16 H 1S 0.11531 0.00000 0.28047 0.28047 -0.10694 117 2S -0.05460 0.00000 0.00088 0.00088 -0.00054 118 3PX 0.07259 0.03582 0.00490 0.12754 -0.11558 119 3PY 0.12111 0.00000 0.13835 0.13835 0.02962 120 3PZ 0.10543 0.03582 -0.12754 -0.00490 0.10201 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.05420 0.00000 0.00000 0.00000 -0.13721 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.27017 0.00000 0.00000 0.00000 0.74305 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.96836 0.00000 0.00000 0.00000 0.00566 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.14209 0.00000 0.00000 0.00000 0.50706 101 102 103 104 105 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.96549 1.96549 2.14688 2.14688 2.14688 1 1 C 1S 0.01828 0.01828 0.00000 0.00000 0.00000 2 2S 0.13628 0.13628 0.00000 0.00000 0.00000 3 2PX 0.02517 0.02517 -0.02185 -0.02185 0.00000 4 2PY -0.07175 0.02517 0.00000 0.02185 -0.02185 5 2PZ 0.02517 -0.07175 0.02185 0.00000 0.02185 6 3S -0.39075 -0.39075 0.00000 0.00000 0.00000 7 3PX 0.18382 0.18382 0.25906 0.25906 0.00000 8 3PY 0.42366 0.18382 0.00000 -0.25906 0.25906 9 3PZ 0.18382 0.42366 -0.25906 0.00000 -0.25906 10 4XX -0.02938 -0.02938 -0.16185 -0.16185 0.00000 11 4YY 0.00055 -0.02938 0.00000 0.16185 -0.16185 12 4ZZ -0.02938 0.00055 0.16185 0.00000 0.16185 13 4XY -0.17186 -0.37134 -0.11841 0.00000 -0.11841 14 4XZ -0.37134 -0.17186 0.00000 -0.11841 0.11841 15 4YZ -0.17186 -0.17186 0.11841 0.11841 0.00000 16 2 H 1S -0.10694 -0.10694 -0.02659 -0.02659 0.00000 17 2S -0.00054 -0.00054 0.21926 0.21926 0.00000 18 3PX -0.02962 -0.02962 -0.24465 -0.24465 0.00000 19 3PY -0.11558 -0.10201 -0.20644 -0.07699 -0.13040 20 3PZ -0.10201 -0.11558 -0.07699 -0.20644 0.13040 21 3 H 1S 0.08379 -0.10694 0.00000 0.02659 -0.02659 22 2S 0.03055 -0.00054 0.00000 -0.21926 0.21926 23 3PX -0.01153 -0.10201 -0.13040 0.07699 -0.20644 24 3PY -0.06846 -0.02962 0.00000 0.24465 -0.24465 25 3PZ -0.01153 -0.11558 0.13040 0.20644 -0.07699 26 4 H 1S -0.10694 0.08379 0.02659 0.00000 0.02659 27 2S -0.00054 0.03055 -0.21926 0.00000 -0.21926 28 3PX -0.10201 -0.01153 0.07699 -0.13040 0.20644 29 3PY -0.11558 -0.01153 0.20644 0.13040 0.07699 30 3PZ -0.02962 -0.06846 0.24465 0.00000 0.24465 31 5 C 1S -0.01828 0.01828 0.00000 0.00000 0.00000 32 2S -0.13628 0.13628 0.00000 0.00000 0.00000 33 2PX 0.02517 -0.02517 -0.02185 0.02185 0.00000 34 2PY -0.07175 -0.02517 0.00000 -0.02185 -0.02185 35 2PZ -0.02517 -0.07175 -0.02185 0.00000 -0.02185 36 3S 0.39075 -0.39075 0.00000 0.00000 0.00000 37 3PX 0.18382 -0.18382 0.25906 -0.25906 0.00000 38 3PY 0.42366 -0.18382 0.00000 0.25906 0.25906 39 3PZ -0.18382 0.42366 0.25906 0.00000 0.25906 40 4XX 0.02938 -0.02938 0.16185 -0.16185 0.00000 41 4YY -0.00055 -0.02938 0.00000 0.16185 0.16185 42 4ZZ 0.02938 0.00055 -0.16185 0.00000 -0.16185 43 4XY 0.17186 -0.37134 0.11841 0.00000 0.11841 44 4XZ -0.37134 0.17186 0.00000 0.11841 0.11841 45 4YZ -0.17186 0.17186 0.11841 -0.11841 0.00000 46 6 H 1S -0.08379 -0.10694 0.00000 0.02659 0.02659 47 2S -0.03055 -0.00054 0.00000 -0.21926 -0.21926 48 3PX -0.01153 0.10201 -0.13040 -0.07699 -0.20644 49 3PY -0.06846 0.02962 0.00000 -0.24465 -0.24465 50 3PZ 0.01153 -0.11558 -0.13040 0.20644 0.07699 51 7 H 1S 0.10694 0.08379 -0.02659 0.00000 -0.02659 52 2S 0.00054 0.03055 0.21926 0.00000 0.21926 53 3PX -0.10201 0.01153 0.07699 0.13040 0.20644 54 3PY -0.11558 0.01153 0.20644 -0.13040 0.07699 55 3PZ 0.02962 -0.06846 -0.24465 0.00000 -0.24465 56 8 H 1S 0.10694 -0.10694 0.02659 -0.02659 0.00000 57 2S 0.00054 -0.00054 -0.21926 0.21926 0.00000 58 3PX -0.02962 0.02962 -0.24465 0.24465 0.00000 59 3PY -0.11558 0.10201 -0.20644 0.07699 -0.13040 60 3PZ 0.10201 -0.11558 0.07699 -0.20644 -0.13040 61 9 C 1S 0.01828 -0.01828 0.00000 0.00000 0.00000 62 2S 0.13628 -0.13628 0.00000 0.00000 0.00000 63 2PX -0.02517 0.02517 0.02185 -0.02185 0.00000 64 2PY -0.07175 -0.02517 0.00000 -0.02185 0.02185 65 2PZ -0.02517 -0.07175 -0.02185 0.00000 0.02185 66 3S -0.39075 0.39075 0.00000 0.00000 0.00000 67 3PX -0.18382 0.18382 -0.25906 0.25906 0.00000 68 3PY 0.42366 -0.18382 0.00000 0.25906 -0.25906 69 3PZ -0.18382 0.42366 0.25906 0.00000 -0.25906 70 4XX -0.02938 0.02938 -0.16185 0.16185 0.00000 71 4YY 0.00055 0.02938 0.00000 -0.16185 0.16185 72 4ZZ -0.02938 -0.00055 0.16185 0.00000 -0.16185 73 4XY 0.17186 -0.37134 0.11841 0.00000 -0.11841 74 4XZ -0.37134 0.17186 0.00000 0.11841 -0.11841 75 4YZ 0.17186 -0.17186 -0.11841 0.11841 0.00000 76 10 H 1S -0.10694 0.10694 -0.02659 0.02659 0.00000 77 2S -0.00054 0.00054 0.21926 -0.21926 0.00000 78 3PX 0.02962 -0.02962 0.24465 -0.24465 0.00000 79 3PY -0.11558 0.10201 -0.20644 0.07699 0.13040 80 3PZ 0.10201 -0.11558 0.07699 -0.20644 0.13040 81 11 H 1S 0.08379 0.10694 0.00000 -0.02659 0.02659 82 2S 0.03055 0.00054 0.00000 0.21926 -0.21926 83 3PX 0.01153 -0.10201 0.13040 0.07699 -0.20644 84 3PY -0.06846 0.02962 0.00000 -0.24465 0.24465 85 3PZ 0.01153 -0.11558 -0.13040 0.20644 -0.07699 86 12 H 1S -0.10694 -0.08379 0.02659 0.00000 -0.02659 87 2S -0.00054 -0.03055 -0.21926 0.00000 0.21926 88 3PX 0.10201 -0.01153 -0.07699 -0.13040 0.20644 89 3PY -0.11558 0.01153 0.20644 -0.13040 -0.07699 90 3PZ 0.02962 -0.06846 -0.24465 0.00000 0.24465 91 13 C 1S -0.01828 -0.01828 0.00000 0.00000 0.00000 92 2S -0.13628 -0.13628 0.00000 0.00000 0.00000 93 2PX -0.02517 -0.02517 0.02185 0.02185 0.00000 94 2PY -0.07175 0.02517 0.00000 0.02185 0.02185 95 2PZ 0.02517 -0.07175 0.02185 0.00000 -0.02185 96 3S 0.39075 0.39075 0.00000 0.00000 0.00000 97 3PX -0.18382 -0.18382 -0.25906 -0.25906 0.00000 98 3PY 0.42366 0.18382 0.00000 -0.25906 -0.25906 99 3PZ 0.18382 0.42366 -0.25906 0.00000 0.25906 100 4XX 0.02938 0.02938 0.16185 0.16185 0.00000 101 4YY -0.00055 0.02938 0.00000 -0.16185 -0.16185 102 4ZZ 0.02938 -0.00055 -0.16185 0.00000 0.16185 103 4XY -0.17186 -0.37134 -0.11841 0.00000 0.11841 104 4XZ -0.37134 -0.17186 0.00000 -0.11841 -0.11841 105 4YZ 0.17186 0.17186 -0.11841 -0.11841 0.00000 106 14 H 1S 0.10694 -0.08379 -0.02659 0.00000 0.02659 107 2S 0.00054 -0.03055 0.21926 0.00000 -0.21926 108 3PX 0.10201 0.01153 -0.07699 0.13040 0.20644 109 3PY -0.11558 -0.01153 0.20644 0.13040 -0.07699 110 3PZ -0.02962 -0.06846 0.24465 0.00000 -0.24465 111 15 H 1S 0.10694 0.10694 0.02659 0.02659 0.00000 112 2S 0.00054 0.00054 -0.21926 -0.21926 0.00000 113 3PX 0.02962 0.02962 0.24465 0.24465 0.00000 114 3PY -0.11558 -0.10201 -0.20644 -0.07699 0.13040 115 3PZ -0.10201 -0.11558 -0.07699 -0.20644 -0.13040 116 16 H 1S -0.08379 0.10694 0.00000 -0.02659 -0.02659 117 2S -0.03055 0.00054 0.00000 0.21926 0.21926 118 3PX 0.01153 0.10201 0.13040 -0.07699 -0.20644 119 3PY -0.06846 -0.02962 0.00000 0.24465 0.24465 120 3PZ -0.01153 -0.11558 0.13040 0.20644 0.07699 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY -0.13721 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.13721 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.74305 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.74305 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00566 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00566 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.50706 0.00000 0.00000 0.00000 138 5XZ 0.50706 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.19120 2.19120 2.19120 2.19421 2.19421 1 1 C 1S 0.01176 0.01176 0.01176 0.00000 0.00000 2 2S 0.22462 0.22462 0.22462 0.00000 0.00000 3 2PX 0.00556 -0.04712 -0.04712 0.00972 -0.05937 4 2PY -0.04712 0.00556 -0.04712 0.04655 0.03810 5 2PZ -0.04712 -0.04712 0.00556 -0.05627 0.02126 6 3S -0.55221 -0.55221 -0.55221 0.00000 0.00000 7 3PX 0.24653 0.13094 0.13094 0.02504 -0.15286 8 3PY 0.13094 0.24653 0.13094 0.11986 0.09811 9 3PZ 0.13094 0.13094 0.24653 -0.14490 0.05474 10 4XX -0.11184 0.01156 0.01156 -0.02286 0.13955 11 4YY 0.01156 -0.11184 0.01156 -0.10942 -0.08957 12 4ZZ 0.01156 0.01156 -0.11184 0.13228 -0.04998 13 4XY -0.16466 -0.16466 0.10468 -0.19990 0.07553 14 4XZ -0.16466 0.10468 -0.16466 0.16536 0.13536 15 4YZ 0.10468 -0.16466 -0.16466 0.03454 -0.21088 16 2 H 1S -0.06128 0.07521 0.07521 -0.01591 0.09714 17 2S 0.20190 -0.13478 -0.13478 0.03617 -0.22081 18 3PX -0.19817 0.13429 0.13429 -0.02837 0.17317 19 3PY -0.17741 -0.06128 0.20016 -0.17628 0.15185 20 3PZ -0.17741 0.20016 -0.06128 0.11862 0.20016 21 3 H 1S 0.07521 -0.06128 0.07521 -0.07617 -0.06235 22 2S -0.13478 0.20190 -0.13478 0.17314 0.14173 23 3PX -0.06128 -0.17741 0.20016 -0.23265 0.00265 24 3PY 0.13429 -0.19817 0.13429 -0.13579 -0.11115 25 3PZ 0.20016 -0.17741 -0.06128 -0.04337 -0.22859 26 4 H 1S 0.07521 0.07521 -0.06128 0.09208 -0.03479 27 2S -0.13478 -0.13478 0.20190 -0.20931 0.07908 28 3PX -0.06128 0.20016 -0.17741 0.21964 0.07674 29 3PY 0.20016 -0.06128 -0.17741 0.11403 -0.20280 30 3PZ 0.13429 0.13429 -0.19817 0.16416 -0.06202 31 5 C 1S -0.01176 -0.01176 0.01176 0.00000 0.00000 32 2S -0.22462 -0.22462 0.22462 0.00000 0.00000 33 2PX 0.00556 -0.04712 0.04712 -0.00972 0.05937 34 2PY -0.04712 0.00556 0.04712 -0.04655 -0.03810 35 2PZ 0.04712 0.04712 0.00556 -0.05627 0.02126 36 3S 0.55221 0.55221 -0.55221 0.00000 0.00000 37 3PX 0.24653 0.13094 -0.13094 -0.02504 0.15286 38 3PY 0.13094 0.24653 -0.13094 -0.11986 -0.09811 39 3PZ -0.13094 -0.13094 0.24653 -0.14490 0.05474 40 4XX 0.11184 -0.01156 0.01156 -0.02286 0.13955 41 4YY -0.01156 0.11184 0.01156 -0.10942 -0.08957 42 4ZZ -0.01156 -0.01156 -0.11184 0.13228 -0.04998 43 4XY 0.16466 0.16466 0.10468 -0.19990 0.07553 44 4XZ -0.16466 0.10468 0.16466 -0.16536 -0.13536 45 4YZ 0.10468 -0.16466 0.16466 -0.03454 0.21088 46 6 H 1S -0.07521 0.06128 0.07521 -0.07617 -0.06235 47 2S 0.13478 -0.20190 -0.13478 0.17314 0.14173 48 3PX -0.06128 -0.17741 -0.20016 0.23265 -0.00265 49 3PY 0.13429 -0.19817 -0.13429 0.13579 0.11115 50 3PZ -0.20016 0.17741 -0.06128 -0.04337 -0.22859 51 7 H 1S -0.07521 -0.07521 -0.06128 0.09208 -0.03479 52 2S 0.13478 0.13478 0.20190 -0.20931 0.07908 53 3PX -0.06128 0.20016 0.17741 -0.21964 -0.07674 54 3PY 0.20016 -0.06128 0.17741 -0.11403 0.20280 55 3PZ -0.13429 -0.13429 -0.19817 0.16416 -0.06202 56 8 H 1S 0.06128 -0.07521 0.07521 -0.01591 0.09714 57 2S -0.20190 0.13478 -0.13478 0.03617 -0.22081 58 3PX -0.19817 0.13429 -0.13429 0.02837 -0.17317 59 3PY -0.17741 -0.06128 -0.20016 0.17628 -0.15185 60 3PZ 0.17741 -0.20016 -0.06128 0.11862 0.20016 61 9 C 1S -0.01176 0.01176 -0.01176 0.00000 0.00000 62 2S -0.22462 0.22462 -0.22462 0.00000 0.00000 63 2PX 0.00556 0.04712 -0.04712 -0.00972 0.05937 64 2PY 0.04712 0.00556 0.04712 0.04655 0.03810 65 2PZ -0.04712 0.04712 0.00556 0.05627 -0.02126 66 3S 0.55221 -0.55221 0.55221 0.00000 0.00000 67 3PX 0.24653 -0.13094 0.13094 -0.02504 0.15286 68 3PY -0.13094 0.24653 -0.13094 0.11986 0.09811 69 3PZ 0.13094 -0.13094 0.24653 0.14490 -0.05474 70 4XX 0.11184 0.01156 -0.01156 -0.02286 0.13955 71 4YY -0.01156 -0.11184 -0.01156 -0.10942 -0.08957 72 4ZZ -0.01156 0.01156 0.11184 0.13228 -0.04998 73 4XY -0.16466 0.16466 0.10468 0.19990 -0.07553 74 4XZ 0.16466 0.10468 0.16466 0.16536 0.13536 75 4YZ 0.10468 0.16466 -0.16466 -0.03454 0.21088 76 10 H 1S 0.06128 0.07521 -0.07521 -0.01591 0.09714 77 2S -0.20190 -0.13478 0.13478 0.03617 -0.22081 78 3PX -0.19817 -0.13429 0.13429 0.02837 -0.17317 79 3PY 0.17741 -0.06128 -0.20016 -0.17628 0.15185 80 3PZ -0.17741 -0.20016 -0.06128 -0.11862 -0.20016 81 11 H 1S -0.07521 -0.06128 -0.07521 -0.07617 -0.06235 82 2S 0.13478 0.20190 0.13478 0.17314 0.14173 83 3PX -0.06128 0.17741 0.20016 0.23265 -0.00265 84 3PY -0.13429 -0.19817 -0.13429 -0.13579 -0.11115 85 3PZ 0.20016 0.17741 -0.06128 0.04337 0.22859 86 12 H 1S -0.07521 0.07521 0.06128 0.09208 -0.03479 87 2S 0.13478 -0.13478 -0.20190 -0.20931 0.07908 88 3PX -0.06128 -0.20016 -0.17741 -0.21964 -0.07674 89 3PY -0.20016 -0.06128 0.17741 0.11403 -0.20280 90 3PZ 0.13429 -0.13429 -0.19817 -0.16416 0.06202 91 13 C 1S 0.01176 -0.01176 -0.01176 0.00000 0.00000 92 2S 0.22462 -0.22462 -0.22462 0.00000 0.00000 93 2PX 0.00556 0.04712 0.04712 0.00972 -0.05937 94 2PY 0.04712 0.00556 -0.04712 -0.04655 -0.03810 95 2PZ 0.04712 -0.04712 0.00556 0.05627 -0.02126 96 3S -0.55221 0.55221 0.55221 0.00000 0.00000 97 3PX 0.24653 -0.13094 -0.13094 0.02504 -0.15286 98 3PY -0.13094 0.24653 0.13094 -0.11986 -0.09811 99 3PZ -0.13094 0.13094 0.24653 0.14490 -0.05474 100 4XX -0.11184 -0.01156 -0.01156 -0.02286 0.13955 101 4YY 0.01156 0.11184 -0.01156 -0.10942 -0.08957 102 4ZZ 0.01156 -0.01156 0.11184 0.13228 -0.04998 103 4XY 0.16466 -0.16466 0.10468 0.19990 -0.07553 104 4XZ 0.16466 0.10468 -0.16466 -0.16536 -0.13536 105 4YZ 0.10468 0.16466 0.16466 0.03454 -0.21088 106 14 H 1S 0.07521 -0.07521 0.06128 0.09208 -0.03479 107 2S -0.13478 0.13478 -0.20190 -0.20931 0.07908 108 3PX -0.06128 -0.20016 0.17741 0.21964 0.07674 109 3PY -0.20016 -0.06128 -0.17741 -0.11403 0.20280 110 3PZ -0.13429 0.13429 -0.19817 -0.16416 0.06202 111 15 H 1S -0.06128 -0.07521 -0.07521 -0.01591 0.09714 112 2S 0.20190 0.13478 0.13478 0.03617 -0.22081 113 3PX -0.19817 -0.13429 -0.13429 -0.02837 0.17317 114 3PY 0.17741 -0.06128 0.20016 0.17628 -0.15185 115 3PZ 0.17741 0.20016 -0.06128 -0.11862 -0.20016 116 16 H 1S 0.07521 0.06128 -0.07521 -0.07617 -0.06235 117 2S -0.13478 -0.20190 0.13478 0.17314 0.14173 118 3PX -0.06128 0.17741 -0.20016 -0.23265 0.00265 119 3PY -0.13429 -0.19817 0.13429 0.13579 0.11115 120 3PZ -0.20016 -0.17741 -0.06128 0.04337 0.22859 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00098 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00098 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00098 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.03752 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.03752 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03752 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.84035 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.84035 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.84035 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.04587 0.28005 135 5YY 0.00000 0.00000 0.00000 -0.21959 -0.17975 136 5ZZ 0.00000 0.00000 0.00000 0.26546 -0.10030 137 5XY 0.00000 0.00000 0.32398 0.00000 0.00000 138 5XZ 0.00000 0.32398 0.00000 0.00000 0.00000 139 5YZ 0.32398 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61141 1 1 C 1S -0.00095 0.00159 0.00159 0.00159 0.00000 2 2S -0.11931 -0.10180 -0.10180 -0.10180 0.00000 3 2PX 0.03555 -0.01174 -0.01174 0.02705 -0.01668 4 2PY 0.03555 0.02705 -0.01174 -0.01174 -0.01407 5 2PZ 0.03555 -0.01174 0.02705 -0.01174 0.03075 6 3S 0.26229 0.02239 0.02239 0.02239 0.00000 7 3PX 0.11817 -0.18594 -0.18594 -0.28801 -0.04995 8 3PY 0.11817 -0.28801 -0.18594 -0.18594 -0.04215 9 3PZ 0.11817 -0.18594 -0.28801 -0.18594 0.09210 10 4XX 0.02952 -0.02351 -0.02351 0.08741 -0.22320 11 4YY 0.02952 0.08741 -0.02351 -0.02351 -0.18833 12 4ZZ 0.02952 -0.02351 0.08741 -0.02351 0.41153 13 4XY 0.15926 -0.15008 -0.16108 -0.15008 0.07139 14 4XZ 0.15926 -0.16108 -0.15008 -0.15008 -0.03267 15 4YZ 0.15926 -0.15008 -0.15008 -0.16108 -0.03872 16 2 H 1S -0.01297 -0.02461 -0.02461 -0.02815 -0.00062 17 2S -0.08160 0.13751 0.13751 0.03816 -0.04031 18 3PX -0.26704 0.22883 0.22883 0.32911 -0.10092 19 3PY -0.10929 0.09099 0.11819 0.14280 0.17086 20 3PZ -0.10929 0.11819 0.09099 0.14280 -0.25002 21 3 H 1S -0.01297 -0.02815 -0.02461 -0.02461 -0.00053 22 2S -0.08160 0.03816 0.13751 0.13751 -0.03402 23 3PX -0.10929 0.14280 0.11819 0.09099 0.18928 24 3PY -0.26704 0.32911 0.22883 0.22883 -0.08515 25 3PZ -0.10929 0.14280 0.09099 0.11819 -0.25607 26 4 H 1S -0.01297 -0.02461 -0.02815 -0.02461 0.00115 27 2S -0.08160 0.13751 0.03816 0.13751 0.07433 28 3PX -0.10929 0.11819 0.14280 0.09099 0.08521 29 3PY -0.10929 0.09099 0.14280 0.11819 0.06074 30 3PZ -0.26704 0.22883 0.32911 0.22883 0.18607 31 5 C 1S -0.00095 -0.00159 0.00159 -0.00159 0.00000 32 2S -0.11931 0.10180 -0.10180 0.10180 0.00000 33 2PX -0.03555 -0.01174 0.01174 0.02705 0.01668 34 2PY -0.03555 0.02705 0.01174 -0.01174 0.01407 35 2PZ 0.03555 0.01174 0.02705 0.01174 0.03075 36 3S 0.26229 -0.02239 0.02239 -0.02239 0.00000 37 3PX -0.11817 -0.18594 0.18594 -0.28801 0.04995 38 3PY -0.11817 -0.28801 0.18594 -0.18594 0.04215 39 3PZ 0.11817 0.18594 -0.28801 0.18594 0.09210 40 4XX 0.02952 0.02351 -0.02351 -0.08741 -0.22320 41 4YY 0.02952 -0.08741 -0.02351 0.02351 -0.18833 42 4ZZ 0.02952 0.02351 0.08741 0.02351 0.41153 43 4XY 0.15926 0.15008 -0.16108 0.15008 0.07139 44 4XZ -0.15926 -0.16108 0.15008 -0.15008 0.03267 45 4YZ -0.15926 -0.15008 0.15008 -0.16108 0.03872 46 6 H 1S -0.01297 0.02815 -0.02461 0.02461 -0.00053 47 2S -0.08160 -0.03816 0.13751 -0.13751 -0.03402 48 3PX 0.10929 0.14280 -0.11819 0.09099 -0.18928 49 3PY 0.26704 0.32911 -0.22883 0.22883 0.08515 50 3PZ -0.10929 -0.14280 0.09099 -0.11819 -0.25607 51 7 H 1S -0.01297 0.02461 -0.02815 0.02461 0.00115 52 2S -0.08160 -0.13751 0.03816 -0.13751 0.07433 53 3PX 0.10929 0.11819 -0.14280 0.09099 -0.08521 54 3PY 0.10929 0.09099 -0.14280 0.11819 -0.06074 55 3PZ -0.26704 -0.22883 0.32911 -0.22883 0.18607 56 8 H 1S -0.01297 0.02461 -0.02461 0.02815 -0.00062 57 2S -0.08160 -0.13751 0.13751 -0.03816 -0.04031 58 3PX 0.26704 0.22883 -0.22883 0.32911 0.10092 59 3PY 0.10929 0.09099 -0.11819 0.14280 -0.17086 60 3PZ -0.10929 -0.11819 0.09099 -0.14280 -0.25002 61 9 C 1S -0.00095 0.00159 -0.00159 -0.00159 0.00000 62 2S -0.11931 -0.10180 0.10180 0.10180 0.00000 63 2PX -0.03555 0.01174 -0.01174 0.02705 0.01668 64 2PY 0.03555 0.02705 0.01174 0.01174 -0.01407 65 2PZ -0.03555 0.01174 0.02705 -0.01174 -0.03075 66 3S 0.26229 0.02239 -0.02239 -0.02239 0.00000 67 3PX -0.11817 0.18594 -0.18594 -0.28801 0.04995 68 3PY 0.11817 -0.28801 0.18594 0.18594 -0.04215 69 3PZ -0.11817 0.18594 -0.28801 -0.18594 -0.09210 70 4XX 0.02952 -0.02351 0.02351 -0.08741 -0.22320 71 4YY 0.02952 0.08741 0.02351 0.02351 -0.18833 72 4ZZ 0.02952 -0.02351 -0.08741 0.02351 0.41153 73 4XY -0.15926 0.15008 -0.16108 -0.15008 -0.07139 74 4XZ 0.15926 -0.16108 0.15008 0.15008 -0.03267 75 4YZ -0.15926 0.15008 -0.15008 -0.16108 0.03872 76 10 H 1S -0.01297 -0.02461 0.02461 0.02815 -0.00062 77 2S -0.08160 0.13751 -0.13751 -0.03816 -0.04031 78 3PX 0.26704 -0.22883 0.22883 0.32911 0.10092 79 3PY -0.10929 0.09099 -0.11819 -0.14280 0.17086 80 3PZ 0.10929 -0.11819 0.09099 0.14280 0.25002 81 11 H 1S -0.01297 -0.02815 0.02461 0.02461 -0.00053 82 2S -0.08160 0.03816 -0.13751 -0.13751 -0.03402 83 3PX 0.10929 -0.14280 0.11819 0.09099 -0.18928 84 3PY -0.26704 0.32911 -0.22883 -0.22883 -0.08515 85 3PZ 0.10929 -0.14280 0.09099 0.11819 0.25607 86 12 H 1S -0.01297 -0.02461 0.02815 0.02461 0.00115 87 2S -0.08160 0.13751 -0.03816 -0.13751 0.07433 88 3PX 0.10929 -0.11819 0.14280 0.09099 -0.08521 89 3PY -0.10929 0.09099 -0.14280 -0.11819 0.06074 90 3PZ 0.26704 -0.22883 0.32911 0.22883 -0.18607 91 13 C 1S -0.00095 -0.00159 -0.00159 0.00159 0.00000 92 2S -0.11931 0.10180 0.10180 -0.10180 0.00000 93 2PX 0.03555 0.01174 0.01174 0.02705 -0.01668 94 2PY -0.03555 0.02705 -0.01174 0.01174 0.01407 95 2PZ -0.03555 -0.01174 0.02705 0.01174 -0.03075 96 3S 0.26229 -0.02239 -0.02239 0.02239 0.00000 97 3PX 0.11817 0.18594 0.18594 -0.28801 -0.04995 98 3PY -0.11817 -0.28801 -0.18594 0.18594 0.04215 99 3PZ -0.11817 -0.18594 -0.28801 0.18594 -0.09210 100 4XX 0.02952 0.02351 0.02351 0.08741 -0.22320 101 4YY 0.02952 -0.08741 0.02351 -0.02351 -0.18833 102 4ZZ 0.02952 0.02351 -0.08741 -0.02351 0.41153 103 4XY -0.15926 -0.15008 -0.16108 0.15008 -0.07139 104 4XZ -0.15926 -0.16108 -0.15008 0.15008 0.03267 105 4YZ 0.15926 0.15008 0.15008 -0.16108 -0.03872 106 14 H 1S -0.01297 0.02461 0.02815 -0.02461 0.00115 107 2S -0.08160 -0.13751 -0.03816 0.13751 0.07433 108 3PX -0.10929 -0.11819 -0.14280 0.09099 0.08521 109 3PY 0.10929 0.09099 0.14280 -0.11819 -0.06074 110 3PZ 0.26704 0.22883 0.32911 -0.22883 -0.18607 111 15 H 1S -0.01297 0.02461 0.02461 -0.02815 -0.00062 112 2S -0.08160 -0.13751 -0.13751 0.03816 -0.04031 113 3PX -0.26704 -0.22883 -0.22883 0.32911 -0.10092 114 3PY 0.10929 0.09099 0.11819 -0.14280 -0.17086 115 3PZ 0.10929 0.11819 0.09099 -0.14280 0.25002 116 16 H 1S -0.01297 0.02815 0.02461 -0.02461 -0.00053 117 2S -0.08160 -0.03816 -0.13751 0.13751 -0.03402 118 3PX -0.10929 -0.14280 -0.11819 0.09099 0.18928 119 3PY 0.26704 0.32911 0.22883 -0.22883 0.08515 120 3PZ 0.10929 0.14280 0.09099 -0.11819 0.25607 121 17 P 1S 0.00362 0.00000 0.00000 0.00000 0.00000 122 2S 0.02239 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.00735 0.00000 124 2PY 0.00000 -0.00735 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.00735 0.00000 0.00000 126 3S 0.27160 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.05817 0.00000 128 3PY 0.00000 -0.05817 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.05817 0.00000 0.00000 130 4S -0.03234 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.22946 0.00000 132 4PY 0.00000 -0.22946 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.22946 0.00000 0.00000 134 5XX -0.05967 0.00000 0.00000 0.00000 -0.03918 135 5YY -0.05967 0.00000 0.00000 0.00000 -0.03306 136 5ZZ -0.05967 0.00000 0.00000 0.00000 0.07223 137 5XY 0.00000 0.00000 0.00311 0.00000 0.00000 138 5XZ 0.00000 0.00311 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00311 0.00000 116 117 118 119 120 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67394 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01079 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05636 3 2PX -0.02588 0.00000 -0.02429 -0.02429 0.00354 4 2PY 0.02739 -0.02429 0.00000 0.02429 -0.00699 5 2PZ -0.00150 0.02429 0.02429 0.00000 -0.00699 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18685 7 3PX -0.07750 0.00000 0.26243 0.26243 -0.26644 8 3PY 0.08201 0.26243 0.00000 -0.26243 0.17441 9 3PZ -0.00451 -0.26243 -0.26243 0.00000 0.17441 10 4XX -0.34633 0.00000 0.31693 0.31693 -0.35522 11 4YY 0.36646 0.31693 0.00000 -0.31693 0.20208 12 4ZZ -0.02013 -0.31693 -0.31693 0.00000 0.20208 13 4XY -0.00349 -0.09614 -0.09614 0.00000 0.01198 14 4XZ 0.06358 0.09614 0.00000 -0.09614 0.01198 15 4YZ -0.06008 0.00000 0.09614 0.09614 -0.09453 16 2 H 1S -0.00097 0.00000 0.00916 0.00916 -0.03812 17 2S -0.06255 0.00000 0.18098 0.18098 -0.12691 18 3PX -0.15659 0.00000 0.10380 0.10380 -0.12785 19 3PY -0.19704 -0.28745 -0.08570 0.20306 -0.07836 20 3PZ 0.07421 0.28745 0.20306 -0.08570 -0.07836 21 3 H 1S 0.00102 0.00916 0.00000 -0.00916 0.03015 22 2S 0.06619 0.18098 0.00000 -0.18098 0.02843 23 3PX 0.17942 -0.08570 -0.28745 -0.20306 0.27286 24 3PY 0.16570 0.10380 0.00000 -0.10380 0.14364 25 3PZ -0.04945 0.20306 0.28745 0.08570 -0.18322 26 4 H 1S -0.00006 -0.00916 -0.00916 0.00000 0.03015 27 2S -0.00364 -0.18098 -0.18098 0.00000 0.02843 28 3PX 0.24649 0.08570 -0.20306 -0.28745 0.27286 29 3PY -0.25363 -0.20306 0.08570 0.28745 -0.18322 30 3PZ -0.00910 -0.10380 -0.10380 0.00000 0.14364 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 32 2S 0.00000 0.00000 0.00000 0.00000 0.05636 33 2PX 0.02588 0.00000 -0.02429 0.02429 0.00354 34 2PY -0.02739 -0.02429 0.00000 -0.02429 -0.00699 35 2PZ -0.00150 -0.02429 -0.02429 0.00000 0.00699 36 3S 0.00000 0.00000 0.00000 0.00000 0.18685 37 3PX 0.07750 0.00000 0.26243 -0.26243 -0.26644 38 3PY -0.08201 0.26243 0.00000 0.26243 0.17441 39 3PZ -0.00451 0.26243 0.26243 0.00000 -0.17441 40 4XX -0.34633 0.00000 -0.31693 0.31693 0.35522 41 4YY 0.36646 -0.31693 0.00000 -0.31693 -0.20208 42 4ZZ -0.02013 0.31693 0.31693 0.00000 -0.20208 43 4XY -0.00349 0.09614 0.09614 0.00000 -0.01198 44 4XZ -0.06358 0.09614 0.00000 0.09614 0.01198 45 4YZ 0.06008 0.00000 0.09614 -0.09614 -0.09453 46 6 H 1S 0.00102 -0.00916 0.00000 -0.00916 -0.03015 47 2S 0.06619 -0.18098 0.00000 -0.18098 -0.02843 48 3PX -0.17942 -0.08570 -0.28745 0.20306 0.27286 49 3PY -0.16570 0.10380 0.00000 0.10380 0.14364 50 3PZ -0.04945 -0.20306 -0.28745 0.08570 0.18322 51 7 H 1S -0.00006 0.00916 0.00916 0.00000 -0.03015 52 2S -0.00364 0.18098 0.18098 0.00000 -0.02843 53 3PX -0.24649 0.08570 -0.20306 0.28745 0.27286 54 3PY 0.25363 -0.20306 0.08570 -0.28745 -0.18322 55 3PZ -0.00910 0.10380 0.10380 0.00000 -0.14364 56 8 H 1S -0.00097 0.00000 -0.00916 0.00916 0.03812 57 2S -0.06255 0.00000 -0.18098 0.18098 0.12691 58 3PX 0.15659 0.00000 0.10380 -0.10380 -0.12785 59 3PY 0.19704 -0.28745 -0.08570 -0.20306 -0.07836 60 3PZ 0.07421 -0.28745 -0.20306 -0.08570 0.07836 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 62 2S 0.00000 0.00000 0.00000 0.00000 0.05636 63 2PX 0.02588 0.00000 0.02429 -0.02429 0.00354 64 2PY 0.02739 0.02429 0.00000 -0.02429 0.00699 65 2PZ 0.00150 0.02429 -0.02429 0.00000 -0.00699 66 3S 0.00000 0.00000 0.00000 0.00000 0.18685 67 3PX 0.07750 0.00000 -0.26243 0.26243 -0.26644 68 3PY 0.08201 -0.26243 0.00000 0.26243 -0.17441 69 3PZ 0.00451 -0.26243 0.26243 0.00000 0.17441 70 4XX -0.34633 0.00000 0.31693 -0.31693 0.35522 71 4YY 0.36646 -0.31693 0.00000 0.31693 -0.20208 72 4ZZ -0.02013 0.31693 -0.31693 0.00000 -0.20208 73 4XY 0.00349 -0.09614 0.09614 0.00000 0.01198 74 4XZ 0.06358 -0.09614 0.00000 0.09614 -0.01198 75 4YZ 0.06008 0.00000 -0.09614 0.09614 -0.09453 76 10 H 1S -0.00097 0.00000 0.00916 -0.00916 0.03812 77 2S -0.06255 0.00000 0.18098 -0.18098 0.12691 78 3PX 0.15659 0.00000 -0.10380 0.10380 -0.12785 79 3PY -0.19704 0.28745 -0.08570 -0.20306 0.07836 80 3PZ -0.07421 0.28745 -0.20306 -0.08570 -0.07836 81 11 H 1S 0.00102 -0.00916 0.00000 0.00916 -0.03015 82 2S 0.06619 -0.18098 0.00000 0.18098 -0.02843 83 3PX -0.17942 -0.08570 0.28745 -0.20306 0.27286 84 3PY 0.16570 -0.10380 0.00000 0.10380 -0.14364 85 3PZ 0.04945 0.20306 -0.28745 0.08570 -0.18322 86 12 H 1S -0.00006 0.00916 -0.00916 0.00000 -0.03015 87 2S -0.00364 0.18098 -0.18098 0.00000 -0.02843 88 3PX -0.24649 0.08570 0.20306 -0.28745 0.27286 89 3PY -0.25363 0.20306 0.08570 -0.28745 0.18322 90 3PZ 0.00910 -0.10380 0.10380 0.00000 0.14364 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.01079 92 2S 0.00000 0.00000 0.00000 0.00000 -0.05636 93 2PX -0.02588 0.00000 0.02429 0.02429 0.00354 94 2PY -0.02739 0.02429 0.00000 0.02429 0.00699 95 2PZ 0.00150 -0.02429 0.02429 0.00000 0.00699 96 3S 0.00000 0.00000 0.00000 0.00000 -0.18685 97 3PX -0.07750 0.00000 -0.26243 -0.26243 -0.26644 98 3PY -0.08201 -0.26243 0.00000 -0.26243 -0.17441 99 3PZ 0.00451 0.26243 -0.26243 0.00000 -0.17441 100 4XX -0.34633 0.00000 -0.31693 -0.31693 -0.35522 101 4YY 0.36646 0.31693 0.00000 0.31693 0.20208 102 4ZZ -0.02013 -0.31693 0.31693 0.00000 0.20208 103 4XY 0.00349 0.09614 -0.09614 0.00000 -0.01198 104 4XZ -0.06358 -0.09614 0.00000 -0.09614 -0.01198 105 4YZ -0.06008 0.00000 -0.09614 -0.09614 -0.09453 106 14 H 1S -0.00006 -0.00916 0.00916 0.00000 0.03015 107 2S -0.00364 -0.18098 0.18098 0.00000 0.02843 108 3PX 0.24649 0.08570 0.20306 0.28745 0.27286 109 3PY 0.25363 0.20306 0.08570 0.28745 0.18322 110 3PZ 0.00910 0.10380 -0.10380 0.00000 -0.14364 111 15 H 1S -0.00097 0.00000 -0.00916 -0.00916 -0.03812 112 2S -0.06255 0.00000 -0.18098 -0.18098 -0.12691 113 3PX -0.15659 0.00000 -0.10380 -0.10380 -0.12785 114 3PY 0.19704 0.28745 -0.08570 0.20306 0.07836 115 3PZ -0.07421 -0.28745 0.20306 -0.08570 0.07836 116 16 H 1S 0.00102 0.00916 0.00000 0.00916 0.03015 117 2S 0.06619 0.18098 0.00000 0.18098 0.02843 118 3PX 0.17942 -0.08570 0.28745 0.20306 0.27286 119 3PY -0.16570 -0.10380 0.00000 -0.10380 -0.14364 120 3PZ 0.04945 -0.20306 0.28745 0.08570 0.18322 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.01673 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.09906 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.74884 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.06079 0.00000 0.00000 0.00000 0.00000 135 5YY 0.06432 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.00353 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.11339 121 122 123 124 125 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 2.67394 2.67394 2.95838 3.00665 3.00665 1 1 C 1S 0.01079 0.01079 -0.07188 -0.06496 -0.06496 2 2S -0.05636 -0.05636 0.66642 0.50583 0.50583 3 2PX -0.00699 -0.00699 0.09789 0.12364 0.09775 4 2PY 0.00354 -0.00699 0.09789 0.09775 0.12364 5 2PZ -0.00699 0.00354 0.09789 0.12364 0.12364 6 3S -0.18685 -0.18685 0.12370 0.43628 0.43628 7 3PX 0.17441 0.17441 0.20390 0.19304 0.09887 8 3PY -0.26644 0.17441 0.20390 0.09887 0.19304 9 3PZ 0.17441 -0.26644 0.20390 0.19304 0.19304 10 4XX 0.20208 0.20208 -0.11667 -0.06150 -0.08757 11 4YY -0.35522 0.20208 -0.11667 -0.08757 -0.06150 12 4ZZ 0.20208 -0.35522 -0.11667 -0.06150 -0.06150 13 4XY 0.01198 -0.09453 -0.12883 -0.17583 -0.17583 14 4XZ -0.09453 0.01198 -0.12883 -0.15023 -0.17583 15 4YZ 0.01198 0.01198 -0.12883 -0.17583 -0.15023 16 2 H 1S 0.03015 0.03015 -0.13158 -0.14520 -0.18338 17 2S 0.02843 0.02843 -0.22607 -0.24863 -0.26221 18 3PX 0.14364 0.14364 -0.20660 -0.19978 -0.25580 19 3PY 0.27286 -0.18322 0.20921 0.22761 0.22145 20 3PZ -0.18322 0.27286 0.20921 0.19700 0.22145 21 3 H 1S -0.03812 0.03015 -0.13158 -0.18338 -0.14520 22 2S -0.12691 0.02843 -0.22607 -0.26221 -0.24863 23 3PX -0.07836 -0.18322 0.20921 0.22145 0.22761 24 3PY -0.12785 0.14364 -0.20660 -0.25580 -0.19978 25 3PZ -0.07836 0.27286 0.20921 0.22145 0.19700 26 4 H 1S 0.03015 -0.03812 -0.13158 -0.14520 -0.14520 27 2S 0.02843 -0.12691 -0.22607 -0.24863 -0.24863 28 3PX -0.18322 -0.07836 0.20921 0.19700 0.22761 29 3PY 0.27286 -0.07836 0.20921 0.22761 0.19700 30 3PZ 0.14364 -0.12785 -0.20660 -0.19978 -0.19978 31 5 C 1S -0.01079 0.01079 -0.07188 0.06496 0.06496 32 2S 0.05636 -0.05636 0.66642 -0.50583 -0.50583 33 2PX -0.00699 0.00699 -0.09789 0.12364 0.09775 34 2PY 0.00354 0.00699 -0.09789 0.09775 0.12364 35 2PZ 0.00699 0.00354 0.09789 -0.12364 -0.12364 36 3S 0.18685 -0.18685 0.12370 -0.43628 -0.43628 37 3PX 0.17441 -0.17441 -0.20390 0.19304 0.09887 38 3PY -0.26644 -0.17441 -0.20390 0.09887 0.19304 39 3PZ -0.17441 -0.26644 0.20390 -0.19304 -0.19304 40 4XX -0.20208 0.20208 -0.11667 0.06150 0.08757 41 4YY 0.35522 0.20208 -0.11667 0.08757 0.06150 42 4ZZ -0.20208 -0.35522 -0.11667 0.06150 0.06150 43 4XY -0.01198 -0.09453 -0.12883 0.17583 0.17583 44 4XZ -0.09453 -0.01198 0.12883 -0.15023 -0.17583 45 4YZ 0.01198 -0.01198 0.12883 -0.17583 -0.15023 46 6 H 1S 0.03812 0.03015 -0.13158 0.18338 0.14520 47 2S 0.12691 0.02843 -0.22607 0.26221 0.24863 48 3PX -0.07836 0.18322 -0.20921 0.22145 0.22761 49 3PY -0.12785 -0.14364 0.20660 -0.25580 -0.19978 50 3PZ 0.07836 0.27286 0.20921 -0.22145 -0.19700 51 7 H 1S -0.03015 -0.03812 -0.13158 0.14520 0.14520 52 2S -0.02843 -0.12691 -0.22607 0.24863 0.24863 53 3PX -0.18322 0.07836 -0.20921 0.19700 0.22761 54 3PY 0.27286 0.07836 -0.20921 0.22761 0.19700 55 3PZ -0.14364 -0.12785 -0.20660 0.19978 0.19978 56 8 H 1S -0.03015 0.03015 -0.13158 0.14520 0.18338 57 2S -0.02843 0.02843 -0.22607 0.24863 0.26221 58 3PX 0.14364 -0.14364 0.20660 -0.19978 -0.25580 59 3PY 0.27286 0.18322 -0.20921 0.22761 0.22145 60 3PZ 0.18322 0.27286 0.20921 -0.19700 -0.22145 61 9 C 1S 0.01079 -0.01079 -0.07188 -0.06496 0.06496 62 2S -0.05636 0.05636 0.66642 0.50583 -0.50583 63 2PX 0.00699 -0.00699 -0.09789 -0.12364 0.09775 64 2PY 0.00354 0.00699 0.09789 0.09775 -0.12364 65 2PZ 0.00699 0.00354 -0.09789 -0.12364 0.12364 66 3S -0.18685 0.18685 0.12370 0.43628 -0.43628 67 3PX -0.17441 0.17441 -0.20390 -0.19304 0.09887 68 3PY -0.26644 -0.17441 0.20390 0.09887 -0.19304 69 3PZ -0.17441 -0.26644 -0.20390 -0.19304 0.19304 70 4XX 0.20208 -0.20208 -0.11667 -0.06150 0.08757 71 4YY -0.35522 -0.20208 -0.11667 -0.08757 0.06150 72 4ZZ 0.20208 0.35522 -0.11667 -0.06150 0.06150 73 4XY -0.01198 -0.09453 0.12883 0.17583 -0.17583 74 4XZ -0.09453 -0.01198 -0.12883 -0.15023 0.17583 75 4YZ -0.01198 0.01198 0.12883 0.17583 -0.15023 76 10 H 1S 0.03015 -0.03015 -0.13158 -0.14520 0.18338 77 2S 0.02843 -0.02843 -0.22607 -0.24863 0.26221 78 3PX -0.14364 0.14364 0.20660 0.19978 -0.25580 79 3PY 0.27286 0.18322 0.20921 0.22761 -0.22145 80 3PZ 0.18322 0.27286 -0.20921 -0.19700 0.22145 81 11 H 1S -0.03812 -0.03015 -0.13158 -0.18338 0.14520 82 2S -0.12691 -0.02843 -0.22607 -0.26221 0.24863 83 3PX 0.07836 -0.18322 -0.20921 -0.22145 0.22761 84 3PY -0.12785 -0.14364 -0.20660 -0.25580 0.19978 85 3PZ 0.07836 0.27286 -0.20921 -0.22145 0.19700 86 12 H 1S 0.03015 0.03812 -0.13158 -0.14520 0.14520 87 2S 0.02843 0.12691 -0.22607 -0.24863 0.24863 88 3PX 0.18322 -0.07836 -0.20921 -0.19700 0.22761 89 3PY 0.27286 0.07836 0.20921 0.22761 -0.19700 90 3PZ -0.14364 -0.12785 0.20660 0.19978 -0.19978 91 13 C 1S -0.01079 -0.01079 -0.07188 0.06496 -0.06496 92 2S 0.05636 0.05636 0.66642 -0.50583 0.50583 93 2PX 0.00699 0.00699 0.09789 -0.12364 0.09775 94 2PY 0.00354 -0.00699 -0.09789 0.09775 -0.12364 95 2PZ -0.00699 0.00354 -0.09789 0.12364 -0.12364 96 3S 0.18685 0.18685 0.12370 -0.43628 0.43628 97 3PX -0.17441 -0.17441 0.20390 -0.19304 0.09887 98 3PY -0.26644 0.17441 -0.20390 0.09887 -0.19304 99 3PZ 0.17441 -0.26644 -0.20390 0.19304 -0.19304 100 4XX -0.20208 -0.20208 -0.11667 0.06150 -0.08757 101 4YY 0.35522 -0.20208 -0.11667 0.08757 -0.06150 102 4ZZ -0.20208 0.35522 -0.11667 0.06150 -0.06150 103 4XY 0.01198 -0.09453 0.12883 -0.17583 0.17583 104 4XZ -0.09453 0.01198 0.12883 -0.15023 0.17583 105 4YZ -0.01198 -0.01198 -0.12883 0.17583 -0.15023 106 14 H 1S -0.03015 0.03812 -0.13158 0.14520 -0.14520 107 2S -0.02843 0.12691 -0.22607 0.24863 -0.24863 108 3PX 0.18322 0.07836 0.20921 -0.19700 0.22761 109 3PY 0.27286 -0.07836 -0.20921 0.22761 -0.19700 110 3PZ 0.14364 -0.12785 0.20660 -0.19978 0.19978 111 15 H 1S -0.03015 -0.03015 -0.13158 0.14520 -0.18338 112 2S -0.02843 -0.02843 -0.22607 0.24863 -0.26221 113 3PX -0.14364 -0.14364 -0.20660 0.19978 -0.25580 114 3PY 0.27286 -0.18322 -0.20921 0.22761 -0.22145 115 3PZ -0.18322 0.27286 -0.20921 0.19700 -0.22145 116 16 H 1S 0.03812 -0.03015 -0.13158 0.18338 -0.14520 117 2S 0.12691 -0.02843 -0.22607 0.26221 -0.24863 118 3PX 0.07836 0.18322 0.20921 -0.22145 0.22761 119 3PY -0.12785 0.14364 0.20660 -0.25580 0.19978 120 3PZ -0.07836 0.27286 -0.20921 0.22145 -0.19700 121 17 P 1S 0.00000 0.00000 0.02204 0.00000 0.00000 122 2S 0.00000 0.00000 -0.15060 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.02692 124 2PY 0.01673 0.00000 0.00000 -0.02692 0.00000 125 2PZ 0.00000 0.01673 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.71385 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.12523 128 3PY -0.09906 0.00000 0.00000 0.12523 0.00000 129 3PZ 0.00000 -0.09906 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 1.34587 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.40711 132 4PY 0.74884 0.00000 0.00000 0.40711 0.00000 133 4PZ 0.00000 0.74884 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 -0.37686 0.00000 0.00000 135 5YY 0.00000 0.00000 -0.37686 0.00000 0.00000 136 5ZZ 0.00000 0.00000 -0.37686 0.00000 0.00000 137 5XY 0.00000 0.11339 0.00000 0.00000 0.00000 138 5XZ 0.11339 0.00000 0.00000 0.17216 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.17216 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 3.00665 3.22463 3.22463 3.22463 3.24339 1 1 C 1S -0.06496 0.00321 0.00321 0.00321 0.00000 2 2S 0.50583 -0.11198 -0.11198 -0.11198 0.00000 3 2PX 0.12364 0.18188 0.18188 -0.36426 -0.36943 4 2PY 0.12364 0.18188 -0.36426 0.18188 0.18641 5 2PZ 0.09775 -0.36426 0.18188 0.18188 0.18301 6 3S 0.43628 0.07709 0.07709 0.07709 0.00000 7 3PX 0.19304 0.08699 0.08699 -0.30506 -0.22369 8 3PY 0.19304 0.08699 -0.30506 0.08699 0.11288 9 3PZ 0.09887 -0.30506 0.08699 0.08699 0.11082 10 4XX -0.06150 0.02721 0.02721 0.02289 -0.00967 11 4YY -0.06150 0.02721 0.02289 0.02721 0.00488 12 4ZZ -0.08757 0.02289 0.02721 0.02721 0.00479 13 4XY -0.15023 0.49014 -0.22662 -0.22662 -0.24043 14 4XZ -0.17583 -0.22662 0.49014 -0.22662 -0.24489 15 4YZ -0.17583 -0.22662 -0.22662 0.49014 0.48532 16 2 H 1S -0.14520 0.19139 0.19139 -0.40302 -0.37442 17 2S -0.24863 0.15236 0.15236 -0.26362 -0.28815 18 3PX -0.19978 0.17834 0.17834 -0.30661 -0.32899 19 3PY 0.19700 -0.17691 -0.16381 0.33199 0.33484 20 3PZ 0.22761 -0.16381 -0.17691 0.33199 0.33481 21 3 H 1S -0.14520 0.19139 -0.40302 0.19139 0.18893 22 2S -0.24863 0.15236 -0.26362 0.15236 0.14540 23 3PX 0.19700 -0.17691 0.33199 -0.16381 -0.17186 24 3PY -0.19978 0.17834 -0.30661 0.17834 0.16601 25 3PZ 0.22761 -0.16381 0.33199 -0.17691 -0.16605 26 4 H 1S -0.18338 -0.40302 0.19139 0.19139 0.18549 27 2S -0.26221 -0.26362 0.15236 0.15236 0.14275 28 3PX 0.22145 0.33199 -0.17691 -0.16381 -0.16879 29 3PY 0.22145 0.33199 -0.16381 -0.17691 -0.16295 30 3PZ -0.25580 -0.30661 0.17834 0.17834 0.16298 31 5 C 1S -0.06496 0.00321 -0.00321 -0.00321 0.00000 32 2S 0.50583 -0.11198 0.11198 0.11198 0.00000 33 2PX -0.12364 -0.18188 0.18188 -0.36426 0.36943 34 2PY -0.12364 -0.18188 -0.36426 0.18188 -0.18641 35 2PZ 0.09775 -0.36426 -0.18188 -0.18188 0.18301 36 3S 0.43628 0.07709 -0.07709 -0.07709 0.00000 37 3PX -0.19304 -0.08699 0.08699 -0.30506 0.22369 38 3PY -0.19304 -0.08699 -0.30506 0.08699 -0.11288 39 3PZ 0.09887 -0.30506 -0.08699 -0.08699 0.11082 40 4XX -0.06150 0.02721 -0.02721 -0.02289 -0.00967 41 4YY -0.06150 0.02721 -0.02289 -0.02721 0.00488 42 4ZZ -0.08757 0.02289 -0.02721 -0.02721 0.00479 43 4XY -0.15023 0.49014 0.22662 0.22662 -0.24043 44 4XZ 0.17583 0.22662 0.49014 -0.22662 0.24489 45 4YZ 0.17583 0.22662 -0.22662 0.49014 -0.48532 46 6 H 1S -0.14520 0.19139 0.40302 -0.19139 0.18893 47 2S -0.24863 0.15236 0.26362 -0.15236 0.14540 48 3PX -0.19700 0.17691 0.33199 -0.16381 0.17186 49 3PY 0.19978 -0.17834 -0.30661 0.17834 -0.16601 50 3PZ 0.22761 -0.16381 -0.33199 0.17691 -0.16605 51 7 H 1S -0.18338 -0.40302 -0.19139 -0.19139 0.18549 52 2S -0.26221 -0.26362 -0.15236 -0.15236 0.14275 53 3PX -0.22145 -0.33199 -0.17691 -0.16381 0.16879 54 3PY -0.22145 -0.33199 -0.16381 -0.17691 0.16295 55 3PZ -0.25580 -0.30661 -0.17834 -0.17834 0.16298 56 8 H 1S -0.14520 0.19139 -0.19139 0.40302 -0.37442 57 2S -0.24863 0.15236 -0.15236 0.26362 -0.28815 58 3PX 0.19978 -0.17834 0.17834 -0.30661 0.32899 59 3PY -0.19700 0.17691 -0.16381 0.33199 -0.33484 60 3PZ 0.22761 -0.16381 0.17691 -0.33199 0.33481 61 9 C 1S 0.06496 -0.00321 0.00321 -0.00321 0.00000 62 2S -0.50583 0.11198 -0.11198 0.11198 0.00000 63 2PX 0.12364 0.18188 -0.18188 -0.36426 0.36943 64 2PY -0.12364 -0.18188 -0.36426 -0.18188 0.18641 65 2PZ 0.09775 -0.36426 -0.18188 0.18188 -0.18301 66 3S -0.43628 -0.07709 0.07709 -0.07709 0.00000 67 3PX 0.19304 0.08699 -0.08699 -0.30506 0.22369 68 3PY -0.19304 -0.08699 -0.30506 -0.08699 0.11288 69 3PZ 0.09887 -0.30506 -0.08699 0.08699 -0.11082 70 4XX 0.06150 -0.02721 0.02721 -0.02289 -0.00967 71 4YY 0.06150 -0.02721 0.02289 -0.02721 0.00488 72 4ZZ 0.08757 -0.02289 0.02721 -0.02721 0.00479 73 4XY -0.15023 0.49014 0.22662 -0.22662 0.24043 74 4XZ 0.17583 0.22662 0.49014 0.22662 -0.24489 75 4YZ -0.17583 -0.22662 0.22662 0.49014 -0.48532 76 10 H 1S 0.14520 -0.19139 0.19139 0.40302 -0.37442 77 2S 0.24863 -0.15236 0.15236 0.26362 -0.28815 78 3PX -0.19978 0.17834 -0.17834 -0.30661 0.32899 79 3PY -0.19700 0.17691 -0.16381 -0.33199 0.33484 80 3PZ 0.22761 -0.16381 0.17691 0.33199 -0.33481 81 11 H 1S 0.14520 -0.19139 -0.40302 -0.19139 0.18893 82 2S 0.24863 -0.15236 -0.26362 -0.15236 0.14540 83 3PX 0.19700 -0.17691 -0.33199 -0.16381 0.17186 84 3PY 0.19978 -0.17834 -0.30661 -0.17834 0.16601 85 3PZ 0.22761 -0.16381 -0.33199 -0.17691 0.16605 86 12 H 1S 0.18338 0.40302 0.19139 -0.19139 0.18549 87 2S 0.26221 0.26362 0.15236 -0.15236 0.14275 88 3PX 0.22145 0.33199 0.17691 -0.16381 0.16879 89 3PY -0.22145 -0.33199 -0.16381 0.17691 -0.16295 90 3PZ -0.25580 -0.30661 -0.17834 0.17834 -0.16298 91 13 C 1S 0.06496 -0.00321 -0.00321 0.00321 0.00000 92 2S -0.50583 0.11198 0.11198 -0.11198 0.00000 93 2PX -0.12364 -0.18188 -0.18188 -0.36426 -0.36943 94 2PY 0.12364 0.18188 -0.36426 -0.18188 -0.18641 95 2PZ 0.09775 -0.36426 0.18188 -0.18188 -0.18301 96 3S -0.43628 -0.07709 -0.07709 0.07709 0.00000 97 3PX -0.19304 -0.08699 -0.08699 -0.30506 -0.22369 98 3PY 0.19304 0.08699 -0.30506 -0.08699 -0.11288 99 3PZ 0.09887 -0.30506 0.08699 -0.08699 -0.11082 100 4XX 0.06150 -0.02721 -0.02721 0.02289 -0.00967 101 4YY 0.06150 -0.02721 -0.02289 0.02721 0.00488 102 4ZZ 0.08757 -0.02289 -0.02721 0.02721 0.00479 103 4XY -0.15023 0.49014 -0.22662 0.22662 0.24043 104 4XZ -0.17583 -0.22662 0.49014 0.22662 0.24489 105 4YZ 0.17583 0.22662 0.22662 0.49014 0.48532 106 14 H 1S 0.18338 0.40302 -0.19139 0.19139 0.18549 107 2S 0.26221 0.26362 -0.15236 0.15236 0.14275 108 3PX -0.22145 -0.33199 0.17691 -0.16381 -0.16879 109 3PY 0.22145 0.33199 -0.16381 0.17691 0.16295 110 3PZ -0.25580 -0.30661 0.17834 -0.17834 -0.16298 111 15 H 1S 0.14520 -0.19139 -0.19139 -0.40302 -0.37442 112 2S 0.24863 -0.15236 -0.15236 -0.26362 -0.28815 113 3PX 0.19978 -0.17834 -0.17834 -0.30661 -0.32899 114 3PY 0.19700 -0.17691 -0.16381 -0.33199 -0.33484 115 3PZ 0.22761 -0.16381 -0.17691 -0.33199 -0.33481 116 16 H 1S 0.14520 -0.19139 0.40302 0.19139 0.18893 117 2S 0.24863 -0.15236 0.26362 0.15236 0.14540 118 3PX -0.19700 0.17691 -0.33199 -0.16381 -0.17186 119 3PY -0.19978 0.17834 -0.30661 -0.17834 -0.16601 120 3PZ 0.22761 -0.16381 0.33199 0.17691 0.16605 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00500 0.00000 124 2PY 0.00000 0.00000 0.00500 0.00000 0.00000 125 2PZ -0.02692 0.00500 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.01290 0.00000 128 3PY 0.00000 0.00000 -0.01290 0.00000 0.00000 129 3PZ 0.12523 -0.01290 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.01690 0.00000 132 4PY 0.00000 0.00000 -0.01690 0.00000 0.00000 133 4PZ 0.40711 -0.01690 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.00307 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00155 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00152 137 5XY 0.17216 -0.08243 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 -0.08243 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.08243 0.00000 131 132 133 134 135 (E)--V (T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24339 3.25159 3.25159 3.25159 3.34991 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 3 2PX 0.00196 0.00000 0.30087 0.30087 -0.03763 4 2PY 0.31895 0.30087 0.00000 -0.30087 -0.03763 5 2PZ -0.32092 -0.30087 -0.30087 0.00000 -0.03763 6 3S 0.00000 0.00000 0.00000 0.00000 0.18779 7 3PX 0.00119 0.00000 0.33895 0.33895 -0.12787 8 3PY 0.19313 0.33895 0.00000 -0.33895 -0.12787 9 3PZ -0.19432 -0.33895 -0.33895 0.00000 -0.12787 10 4XX 0.00005 0.00000 0.01148 0.01148 -0.07286 11 4YY 0.00835 0.01148 0.00000 -0.01148 -0.07286 12 4ZZ -0.00840 -0.01148 -0.01148 0.00000 -0.07286 13 4XY 0.42159 0.41114 0.41114 0.00000 0.13840 14 4XZ -0.41901 -0.41114 0.00000 0.41114 0.13840 15 4YZ -0.00258 0.00000 -0.41114 -0.41114 0.13840 16 2 H 1S 0.00199 0.00000 0.35358 0.35358 0.06612 17 2S 0.00153 0.00000 0.32956 0.32956 0.04745 18 3PX 0.00175 0.00000 0.28087 0.28087 0.06692 19 3PY 0.00158 -0.03363 -0.31078 -0.27875 -0.03035 20 3PZ -0.00514 0.03363 -0.27875 -0.31078 -0.03035 21 3 H 1S 0.32327 0.35358 0.00000 -0.35358 0.06612 22 2S 0.24878 0.32956 0.00000 -0.32956 0.04745 23 3PX -0.28738 -0.31078 -0.03363 0.27875 -0.03035 24 3PY 0.28404 0.28087 0.00000 -0.28087 0.06692 25 3PZ -0.29077 -0.27875 0.03363 0.31078 -0.03035 26 4 H 1S -0.32526 -0.35358 -0.35358 0.00000 0.06612 27 2S -0.25031 -0.32956 -0.32956 0.00000 0.04745 28 3PX 0.28919 0.31078 0.27875 -0.03363 -0.03035 29 3PY 0.29252 0.27875 0.31078 0.03363 -0.03035 30 3PZ -0.28579 -0.28087 -0.28087 0.00000 0.06692 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 32 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 33 2PX -0.00196 0.00000 0.30087 -0.30087 0.03763 34 2PY -0.31895 0.30087 0.00000 0.30087 0.03763 35 2PZ -0.32092 0.30087 0.30087 0.00000 -0.03763 36 3S 0.00000 0.00000 0.00000 0.00000 0.18779 37 3PX -0.00119 0.00000 0.33895 -0.33895 0.12787 38 3PY -0.19313 0.33895 0.00000 0.33895 0.12787 39 3PZ -0.19432 0.33895 0.33895 0.00000 -0.12787 40 4XX 0.00005 0.00000 -0.01148 0.01148 -0.07286 41 4YY 0.00835 -0.01148 0.00000 -0.01148 -0.07286 42 4ZZ -0.00840 0.01148 0.01148 0.00000 -0.07286 43 4XY 0.42159 -0.41114 -0.41114 0.00000 0.13840 44 4XZ 0.41901 -0.41114 0.00000 -0.41114 -0.13840 45 4YZ 0.00258 0.00000 -0.41114 0.41114 -0.13840 46 6 H 1S 0.32327 -0.35358 0.00000 -0.35358 0.06612 47 2S 0.24878 -0.32956 0.00000 -0.32956 0.04745 48 3PX 0.28738 -0.31078 -0.03363 -0.27875 0.03035 49 3PY -0.28404 0.28087 0.00000 0.28087 -0.06692 50 3PZ -0.29077 0.27875 -0.03363 0.31078 -0.03035 51 7 H 1S -0.32526 0.35358 0.35358 0.00000 0.06612 52 2S -0.25031 0.32956 0.32956 0.00000 0.04745 53 3PX -0.28919 0.31078 0.27875 0.03363 0.03035 54 3PY -0.29252 0.27875 0.31078 -0.03363 0.03035 55 3PZ -0.28579 0.28087 0.28087 0.00000 0.06692 56 8 H 1S 0.00199 0.00000 -0.35358 0.35358 0.06612 57 2S 0.00153 0.00000 -0.32956 0.32956 0.04745 58 3PX -0.00175 0.00000 0.28087 -0.28087 -0.06692 59 3PY -0.00158 -0.03363 -0.31078 0.27875 0.03035 60 3PZ -0.00514 -0.03363 0.27875 -0.31078 -0.03035 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 62 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 63 2PX -0.00196 0.00000 -0.30087 0.30087 0.03763 64 2PY 0.31895 -0.30087 0.00000 0.30087 -0.03763 65 2PZ 0.32092 -0.30087 0.30087 0.00000 0.03763 66 3S 0.00000 0.00000 0.00000 0.00000 0.18779 67 3PX -0.00119 0.00000 -0.33895 0.33895 0.12787 68 3PY 0.19313 -0.33895 0.00000 0.33895 -0.12787 69 3PZ 0.19432 -0.33895 0.33895 0.00000 0.12787 70 4XX 0.00005 0.00000 0.01148 -0.01148 -0.07286 71 4YY 0.00835 -0.01148 0.00000 0.01148 -0.07286 72 4ZZ -0.00840 0.01148 -0.01148 0.00000 -0.07286 73 4XY -0.42159 0.41114 -0.41114 0.00000 -0.13840 74 4XZ -0.41901 0.41114 0.00000 -0.41114 0.13840 75 4YZ 0.00258 0.00000 0.41114 -0.41114 -0.13840 76 10 H 1S 0.00199 0.00000 0.35358 -0.35358 0.06612 77 2S 0.00153 0.00000 0.32956 -0.32956 0.04745 78 3PX -0.00175 0.00000 -0.28087 0.28087 -0.06692 79 3PY 0.00158 0.03363 -0.31078 0.27875 -0.03035 80 3PZ 0.00514 0.03363 0.27875 -0.31078 0.03035 81 11 H 1S 0.32327 -0.35358 0.00000 0.35358 0.06612 82 2S 0.24878 -0.32956 0.00000 0.32956 0.04745 83 3PX 0.28738 -0.31078 0.03363 0.27875 0.03035 84 3PY 0.28404 -0.28087 0.00000 0.28087 0.06692 85 3PZ 0.29077 -0.27875 -0.03363 0.31078 0.03035 86 12 H 1S -0.32526 0.35358 -0.35358 0.00000 0.06612 87 2S -0.25031 0.32956 -0.32956 0.00000 0.04745 88 3PX -0.28919 0.31078 -0.27875 -0.03363 0.03035 89 3PY 0.29252 -0.27875 0.31078 -0.03363 -0.03035 90 3PZ 0.28579 -0.28087 0.28087 0.00000 -0.06692 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 93 2PX 0.00196 0.00000 -0.30087 -0.30087 -0.03763 94 2PY -0.31895 -0.30087 0.00000 -0.30087 0.03763 95 2PZ 0.32092 0.30087 -0.30087 0.00000 0.03763 96 3S 0.00000 0.00000 0.00000 0.00000 0.18779 97 3PX 0.00119 0.00000 -0.33895 -0.33895 -0.12787 98 3PY -0.19313 -0.33895 0.00000 -0.33895 0.12787 99 3PZ 0.19432 0.33895 -0.33895 0.00000 0.12787 100 4XX 0.00005 0.00000 -0.01148 -0.01148 -0.07286 101 4YY 0.00835 0.01148 0.00000 0.01148 -0.07286 102 4ZZ -0.00840 -0.01148 0.01148 0.00000 -0.07286 103 4XY -0.42159 -0.41114 0.41114 0.00000 -0.13840 104 4XZ 0.41901 0.41114 0.00000 0.41114 -0.13840 105 4YZ -0.00258 0.00000 0.41114 0.41114 0.13840 106 14 H 1S -0.32526 -0.35358 0.35358 0.00000 0.06612 107 2S -0.25031 -0.32956 0.32956 0.00000 0.04745 108 3PX 0.28919 0.31078 -0.27875 0.03363 -0.03035 109 3PY -0.29252 -0.27875 0.31078 0.03363 0.03035 110 3PZ 0.28579 0.28087 -0.28087 0.00000 -0.06692 111 15 H 1S 0.00199 0.00000 -0.35358 -0.35358 0.06612 112 2S 0.00153 0.00000 -0.32956 -0.32956 0.04745 113 3PX 0.00175 0.00000 -0.28087 -0.28087 0.06692 114 3PY -0.00158 0.03363 -0.31078 -0.27875 0.03035 115 3PZ 0.00514 -0.03363 -0.27875 -0.31078 0.03035 116 16 H 1S 0.32327 0.35358 0.00000 0.35358 0.06612 117 2S 0.24878 0.32956 0.00000 0.32956 0.04745 118 3PX -0.28738 -0.31078 0.03363 -0.27875 -0.03035 119 3PY -0.28404 -0.28087 0.00000 -0.28087 -0.06692 120 3PZ 0.29077 0.27875 0.03363 0.31078 0.03035 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.16243 122 2S 0.00000 0.00000 0.00000 0.00000 -0.63326 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 7.05353 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 -1.27203 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00002 0.00000 0.00000 0.00000 -2.98915 135 5YY 0.00265 0.00000 0.00000 0.00000 -2.98915 136 5ZZ -0.00267 0.00000 0.00000 0.00000 -2.98915 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 4.26250 4.27348 4.27348 4.27348 1 1 C 1S 0.25157 -0.24759 -0.24759 -0.24759 2 2S -1.25011 1.33636 1.33636 1.33636 3 2PX 0.04672 -0.03757 -0.03757 -0.03655 4 2PY 0.04672 -0.03655 -0.03757 -0.03757 5 2PZ 0.04672 -0.03757 -0.03655 -0.03757 6 3S -1.65868 1.23114 1.23114 1.23114 7 3PX 0.31624 -0.08439 -0.08439 -0.16357 8 3PY 0.31624 -0.16357 -0.08439 -0.08439 9 3PZ 0.31624 -0.08439 -0.16357 -0.08439 10 4XX 1.00820 -1.01261 -1.01261 -1.03225 11 4YY 1.00820 -1.03225 -1.01261 -1.01261 12 4ZZ 1.00820 -1.01261 -1.03225 -1.01261 13 4XY -0.08785 0.06285 0.07989 0.06285 14 4XZ -0.08785 0.07989 0.06285 0.06285 15 4YZ -0.08785 0.06285 0.06285 0.07989 16 2 H 1S -0.11556 0.12970 0.12970 0.12236 17 2S 0.01791 -0.07681 -0.07681 -0.26030 18 3PX -0.10929 0.11499 0.11499 0.12115 19 3PY 0.11690 -0.09681 -0.11948 -0.07191 20 3PZ 0.11690 -0.11948 -0.09681 -0.07191 21 3 H 1S -0.11556 0.12236 0.12970 0.12970 22 2S 0.01791 -0.26030 -0.07681 -0.07681 23 3PX 0.11690 -0.07191 -0.11948 -0.09681 24 3PY -0.10929 0.12115 0.11499 0.11499 25 3PZ 0.11690 -0.07191 -0.09681 -0.11948 26 4 H 1S -0.11556 0.12970 0.12236 0.12970 27 2S 0.01791 -0.07681 -0.26030 -0.07681 28 3PX 0.11690 -0.11948 -0.07191 -0.09681 29 3PY 0.11690 -0.09681 -0.07191 -0.11948 30 3PZ -0.10929 0.11499 0.12115 0.11499 31 5 C 1S 0.25157 0.24759 -0.24759 0.24759 32 2S -1.25011 -1.33636 1.33636 -1.33636 33 2PX -0.04672 -0.03757 0.03757 -0.03655 34 2PY -0.04672 -0.03655 0.03757 -0.03757 35 2PZ 0.04672 0.03757 -0.03655 0.03757 36 3S -1.65868 -1.23114 1.23114 -1.23114 37 3PX -0.31624 -0.08439 0.08439 -0.16357 38 3PY -0.31624 -0.16357 0.08439 -0.08439 39 3PZ 0.31624 0.08439 -0.16357 0.08439 40 4XX 1.00820 1.01261 -1.01261 1.03225 41 4YY 1.00820 1.03225 -1.01261 1.01261 42 4ZZ 1.00820 1.01261 -1.03225 1.01261 43 4XY -0.08785 -0.06285 0.07989 -0.06285 44 4XZ 0.08785 0.07989 -0.06285 0.06285 45 4YZ 0.08785 0.06285 -0.06285 0.07989 46 6 H 1S -0.11556 -0.12236 0.12970 -0.12970 47 2S 0.01791 0.26030 -0.07681 0.07681 48 3PX -0.11690 -0.07191 0.11948 -0.09681 49 3PY 0.10929 0.12115 -0.11499 0.11499 50 3PZ 0.11690 0.07191 -0.09681 0.11948 51 7 H 1S -0.11556 -0.12970 0.12236 -0.12970 52 2S 0.01791 0.07681 -0.26030 0.07681 53 3PX -0.11690 -0.11948 0.07191 -0.09681 54 3PY -0.11690 -0.09681 0.07191 -0.11948 55 3PZ -0.10929 -0.11499 0.12115 -0.11499 56 8 H 1S -0.11556 -0.12970 0.12970 -0.12236 57 2S 0.01791 0.07681 -0.07681 0.26030 58 3PX 0.10929 0.11499 -0.11499 0.12115 59 3PY -0.11690 -0.09681 0.11948 -0.07191 60 3PZ 0.11690 0.11948 -0.09681 0.07191 61 9 C 1S 0.25157 -0.24759 0.24759 0.24759 62 2S -1.25011 1.33636 -1.33636 -1.33636 63 2PX -0.04672 0.03757 -0.03757 -0.03655 64 2PY 0.04672 -0.03655 0.03757 0.03757 65 2PZ -0.04672 0.03757 -0.03655 -0.03757 66 3S -1.65868 1.23114 -1.23114 -1.23114 67 3PX -0.31624 0.08439 -0.08439 -0.16357 68 3PY 0.31624 -0.16357 0.08439 0.08439 69 3PZ -0.31624 0.08439 -0.16357 -0.08439 70 4XX 1.00820 -1.01261 1.01261 1.03225 71 4YY 1.00820 -1.03225 1.01261 1.01261 72 4ZZ 1.00820 -1.01261 1.03225 1.01261 73 4XY 0.08785 -0.06285 0.07989 0.06285 74 4XZ -0.08785 0.07989 -0.06285 -0.06285 75 4YZ 0.08785 -0.06285 0.06285 0.07989 76 10 H 1S -0.11556 0.12970 -0.12970 -0.12236 77 2S 0.01791 -0.07681 0.07681 0.26030 78 3PX 0.10929 -0.11499 0.11499 0.12115 79 3PY 0.11690 -0.09681 0.11948 0.07191 80 3PZ -0.11690 0.11948 -0.09681 -0.07191 81 11 H 1S -0.11556 0.12236 -0.12970 -0.12970 82 2S 0.01791 -0.26030 0.07681 0.07681 83 3PX -0.11690 0.07191 -0.11948 -0.09681 84 3PY -0.10929 0.12115 -0.11499 -0.11499 85 3PZ -0.11690 0.07191 -0.09681 -0.11948 86 12 H 1S -0.11556 0.12970 -0.12236 -0.12970 87 2S 0.01791 -0.07681 0.26030 0.07681 88 3PX -0.11690 0.11948 -0.07191 -0.09681 89 3PY 0.11690 -0.09681 0.07191 0.11948 90 3PZ 0.10929 -0.11499 0.12115 0.11499 91 13 C 1S 0.25157 0.24759 0.24759 -0.24759 92 2S -1.25011 -1.33636 -1.33636 1.33636 93 2PX 0.04672 0.03757 0.03757 -0.03655 94 2PY -0.04672 -0.03655 -0.03757 0.03757 95 2PZ -0.04672 -0.03757 -0.03655 0.03757 96 3S -1.65868 -1.23114 -1.23114 1.23114 97 3PX 0.31624 0.08439 0.08439 -0.16357 98 3PY -0.31624 -0.16357 -0.08439 0.08439 99 3PZ -0.31624 -0.08439 -0.16357 0.08439 100 4XX 1.00820 1.01261 1.01261 -1.03225 101 4YY 1.00820 1.03225 1.01261 -1.01261 102 4ZZ 1.00820 1.01261 1.03225 -1.01261 103 4XY 0.08785 0.06285 0.07989 -0.06285 104 4XZ 0.08785 0.07989 0.06285 -0.06285 105 4YZ -0.08785 -0.06285 -0.06285 0.07989 106 14 H 1S -0.11556 -0.12970 -0.12236 0.12970 107 2S 0.01791 0.07681 0.26030 -0.07681 108 3PX 0.11690 0.11948 0.07191 -0.09681 109 3PY -0.11690 -0.09681 -0.07191 0.11948 110 3PZ 0.10929 0.11499 0.12115 -0.11499 111 15 H 1S -0.11556 -0.12970 -0.12970 0.12236 112 2S 0.01791 0.07681 0.07681 -0.26030 113 3PX -0.10929 -0.11499 -0.11499 0.12115 114 3PY -0.11690 -0.09681 -0.11948 0.07191 115 3PZ -0.11690 -0.11948 -0.09681 0.07191 116 16 H 1S -0.11556 -0.12236 -0.12970 0.12970 117 2S 0.01791 0.26030 0.07681 -0.07681 118 3PX 0.11690 0.07191 0.11948 -0.09681 119 3PY 0.10929 0.12115 0.11499 -0.11499 120 3PZ -0.11690 -0.07191 -0.09681 0.11948 121 17 P 1S 0.01512 0.00000 0.00000 0.00000 122 2S -0.15069 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.01426 124 2PY 0.00000 -0.01426 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.01426 0.00000 126 3S 0.62440 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.10018 128 3PY 0.00000 -0.10018 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.10018 0.00000 130 4S 3.34659 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.54379 132 4PY 0.00000 -0.54379 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.54379 0.00000 134 5XX -0.41874 0.00000 0.00000 0.00000 135 5YY -0.41874 0.00000 0.00000 0.00000 136 5ZZ -0.41874 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00106 0.00000 138 5XZ 0.00000 0.00106 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00106 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34279 -10.37612 -10.37612 -10.37612 -10.37611 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00027 0.00027 0.00047 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00135 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 24 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 25 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 26 4 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 27 2S -0.00033 0.00157 0.00082 0.00082 0.00047 28 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 29 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 30 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00777 0.00777 0.00777 -0.00964 37 3PX -0.00004 -0.00027 0.00027 0.00047 -0.00135 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00135 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00135 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 61 9 C 1S 0.00000 -0.49646 0.49646 -0.49646 0.49650 62 2S 0.00007 -0.02504 0.02504 -0.02504 0.02531 63 2PX 0.00005 -0.00011 0.00011 -0.00016 0.00011 64 2PY -0.00005 0.00011 -0.00016 0.00011 -0.00011 65 2PZ 0.00005 -0.00016 0.00011 -0.00011 0.00011 66 3S 0.00069 0.00777 -0.00777 0.00777 -0.00964 67 3PX -0.00004 0.00027 -0.00027 0.00047 -0.00135 68 3PY 0.00004 -0.00027 0.00047 -0.00027 0.00135 69 3PZ -0.00004 0.00047 -0.00027 0.00027 -0.00135 70 4XX -0.00004 0.00453 -0.00453 0.00447 -0.00452 71 4YY -0.00004 0.00453 -0.00447 0.00453 -0.00452 72 4ZZ -0.00004 0.00447 -0.00453 0.00453 -0.00452 73 4XY 0.00008 -0.00008 0.00005 -0.00005 0.00012 74 4XZ -0.00008 0.00005 -0.00008 0.00005 -0.00012 75 4YZ 0.00008 -0.00005 0.00005 -0.00008 0.00012 76 10 H 1S -0.00007 0.00005 -0.00005 0.00009 0.00000 77 2S -0.00033 -0.00082 0.00082 -0.00157 0.00047 78 3PX 0.00001 -0.00007 0.00007 -0.00010 0.00009 79 3PY 0.00003 -0.00009 0.00006 -0.00001 0.00008 80 3PZ -0.00003 0.00006 -0.00009 0.00001 -0.00008 81 11 H 1S -0.00007 0.00005 -0.00009 0.00005 0.00000 82 2S -0.00033 -0.00082 0.00157 -0.00082 0.00047 83 3PX -0.00003 0.00009 -0.00001 0.00006 -0.00008 84 3PY -0.00001 0.00007 -0.00010 0.00007 -0.00009 85 3PZ -0.00003 0.00006 -0.00001 0.00009 -0.00008 86 12 H 1S -0.00007 0.00009 -0.00005 0.00005 0.00000 87 2S -0.00033 -0.00157 0.00082 -0.00082 0.00047 88 3PX -0.00003 0.00001 -0.00009 0.00006 -0.00008 89 3PY 0.00003 -0.00001 0.00006 -0.00009 0.00008 90 3PZ 0.00001 -0.00010 0.00007 -0.00007 0.00009 91 13 C 1S 0.00000 -0.49646 -0.49646 0.49646 0.49650 92 2S 0.00007 -0.02504 -0.02504 0.02504 0.02531 93 2PX -0.00005 0.00011 0.00011 -0.00016 -0.00011 94 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 95 2PZ 0.00005 -0.00016 -0.00011 0.00011 0.00011 96 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 97 3PX 0.00004 -0.00027 -0.00027 0.00047 0.00135 98 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 99 3PZ -0.00004 0.00047 0.00027 -0.00027 -0.00135 100 4XX -0.00004 0.00453 0.00453 -0.00447 -0.00452 101 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 102 4ZZ -0.00004 0.00447 0.00453 -0.00453 -0.00452 103 4XY 0.00008 -0.00008 -0.00005 0.00005 0.00012 104 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 105 4YZ -0.00008 0.00005 0.00005 -0.00008 -0.00012 106 14 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 107 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 108 3PX 0.00003 -0.00001 -0.00009 0.00006 0.00008 109 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 110 3PZ 0.00001 -0.00010 -0.00007 0.00007 0.00009 111 15 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 112 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 113 3PX -0.00001 0.00007 0.00007 -0.00010 -0.00009 114 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 115 3PZ -0.00003 0.00006 0.00009 -0.00001 -0.00008 116 16 H 1S -0.00007 0.00005 0.00009 -0.00005 0.00000 117 2S -0.00033 -0.00082 -0.00157 0.00082 0.00047 118 3PX 0.00003 -0.00009 -0.00001 0.00006 0.00008 119 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 120 3PZ -0.00003 0.00006 0.00001 -0.00009 -0.00008 121 17 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 122 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.02733 0.00000 0.00000 0.00000 -0.00111 127 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 128 3PY 0.00000 0.00000 0.00051 0.00000 0.00000 129 3PZ 0.00000 0.00051 0.00000 0.00000 0.00000 130 4S 0.00415 0.00000 0.00000 0.00000 0.01586 131 4PX 0.00000 0.00000 0.00000 0.00264 0.00000 132 4PY 0.00000 0.00000 0.00264 0.00000 0.00000 133 4PZ 0.00000 0.00264 0.00000 0.00000 0.00000 134 5XX 0.00946 0.00000 0.00000 0.00000 -0.00022 135 5YY 0.00946 0.00000 0.00000 0.00000 -0.00022 136 5ZZ 0.00946 0.00000 0.00000 0.00000 -0.00022 137 5XY 0.00000 0.00005 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00005 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00005 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -6.80822 -4.96976 -4.96976 -4.96976 -0.99280 1 1 C 1S -0.00007 -0.00007 -0.00007 -0.00007 -0.07889 2 2S 0.00006 0.00070 0.00070 0.00070 0.14682 3 2PX 0.00030 0.00013 0.00036 0.00036 -0.02703 4 2PY 0.00030 0.00036 0.00036 0.00013 -0.02703 5 2PZ 0.00030 0.00036 0.00013 0.00036 -0.02703 6 3S -0.00138 -0.00293 -0.00293 -0.00293 0.13650 7 3PX -0.00075 0.00010 0.00039 0.00039 -0.01247 8 3PY -0.00075 0.00039 0.00039 0.00010 -0.01247 9 3PZ -0.00075 0.00039 0.00010 0.00039 -0.01247 10 4XX -0.00011 0.00013 -0.00032 -0.00032 -0.00150 11 4YY -0.00011 -0.00032 -0.00032 0.00013 -0.00150 12 4ZZ -0.00011 -0.00032 0.00013 -0.00032 -0.00150 13 4XY 0.00006 -0.00011 -0.00024 -0.00011 0.00364 14 4XZ 0.00006 -0.00011 -0.00011 -0.00024 0.00364 15 4YZ 0.00006 -0.00024 -0.00011 -0.00011 0.00364 16 2 H 1S 0.00016 0.00028 0.00019 0.00019 0.04308 17 2S 0.00179 0.00003 0.00200 0.00200 0.00896 18 3PX -0.00001 0.00006 -0.00010 -0.00010 0.00189 19 3PY -0.00016 -0.00004 -0.00023 -0.00014 -0.00332 20 3PZ -0.00016 -0.00004 -0.00014 -0.00023 -0.00332 21 3 H 1S 0.00016 0.00019 0.00019 0.00028 0.04308 22 2S 0.00179 0.00200 0.00200 0.00003 0.00896 23 3PX -0.00016 -0.00014 -0.00023 -0.00004 -0.00332 24 3PY -0.00001 -0.00010 -0.00010 0.00006 0.00189 25 3PZ -0.00016 -0.00023 -0.00014 -0.00004 -0.00332 26 4 H 1S 0.00016 0.00019 0.00028 0.00019 0.04308 27 2S 0.00179 0.00200 0.00003 0.00200 0.00896 28 3PX -0.00016 -0.00014 -0.00004 -0.00023 -0.00332 29 3PY -0.00016 -0.00023 -0.00004 -0.00014 -0.00332 30 3PZ -0.00001 -0.00010 0.00006 -0.00010 0.00189 31 5 C 1S -0.00007 0.00007 -0.00007 0.00007 -0.07889 32 2S 0.00006 -0.00070 0.00070 -0.00070 0.14682 33 2PX -0.00030 0.00013 -0.00036 0.00036 0.02703 34 2PY -0.00030 0.00036 -0.00036 0.00013 0.02703 35 2PZ 0.00030 -0.00036 0.00013 -0.00036 -0.02703 36 3S -0.00138 0.00293 -0.00293 0.00293 0.13650 37 3PX 0.00075 0.00010 -0.00039 0.00039 0.01247 38 3PY 0.00075 0.00039 -0.00039 0.00010 0.01247 39 3PZ -0.00075 -0.00039 0.00010 -0.00039 -0.01247 40 4XX -0.00011 -0.00013 -0.00032 0.00032 -0.00150 41 4YY -0.00011 0.00032 -0.00032 -0.00013 -0.00150 42 4ZZ -0.00011 0.00032 0.00013 0.00032 -0.00150 43 4XY 0.00006 0.00011 -0.00024 0.00011 0.00364 44 4XZ -0.00006 -0.00011 0.00011 -0.00024 -0.00364 45 4YZ -0.00006 -0.00024 0.00011 -0.00011 -0.00364 46 6 H 1S 0.00016 -0.00019 0.00019 -0.00028 0.04308 47 2S 0.00179 -0.00200 0.00200 -0.00003 0.00896 48 3PX 0.00016 -0.00014 0.00023 -0.00004 0.00332 49 3PY 0.00001 -0.00010 0.00010 0.00006 -0.00189 50 3PZ -0.00016 0.00023 -0.00014 0.00004 -0.00332 51 7 H 1S 0.00016 -0.00019 0.00028 -0.00019 0.04308 52 2S 0.00179 -0.00200 0.00003 -0.00200 0.00896 53 3PX 0.00016 -0.00014 0.00004 -0.00023 0.00332 54 3PY 0.00016 -0.00023 0.00004 -0.00014 0.00332 55 3PZ -0.00001 0.00010 0.00006 0.00010 0.00189 56 8 H 1S 0.00016 -0.00028 0.00019 -0.00019 0.04308 57 2S 0.00179 -0.00003 0.00200 -0.00200 0.00896 58 3PX 0.00001 0.00006 0.00010 -0.00010 -0.00189 59 3PY 0.00016 -0.00004 0.00023 -0.00014 0.00332 60 3PZ -0.00016 0.00004 -0.00014 0.00023 -0.00332 61 9 C 1S -0.00007 0.00007 0.00007 -0.00007 -0.07889 62 2S 0.00006 -0.00070 -0.00070 0.00070 0.14682 63 2PX -0.00030 0.00013 0.00036 -0.00036 0.02703 64 2PY 0.00030 -0.00036 -0.00036 0.00013 -0.02703 65 2PZ -0.00030 0.00036 0.00013 -0.00036 0.02703 66 3S -0.00138 0.00293 0.00293 -0.00293 0.13650 67 3PX 0.00075 0.00010 0.00039 -0.00039 0.01247 68 3PY -0.00075 -0.00039 -0.00039 0.00010 -0.01247 69 3PZ 0.00075 0.00039 0.00010 -0.00039 0.01247 70 4XX -0.00011 -0.00013 0.00032 -0.00032 -0.00150 71 4YY -0.00011 0.00032 0.00032 0.00013 -0.00150 72 4ZZ -0.00011 0.00032 -0.00013 -0.00032 -0.00150 73 4XY -0.00006 -0.00011 -0.00024 0.00011 -0.00364 74 4XZ 0.00006 0.00011 0.00011 -0.00024 0.00364 75 4YZ -0.00006 -0.00024 -0.00011 0.00011 -0.00364 76 10 H 1S 0.00016 -0.00028 -0.00019 0.00019 0.04308 77 2S 0.00179 -0.00003 -0.00200 0.00200 0.00896 78 3PX 0.00001 0.00006 -0.00010 0.00010 -0.00189 79 3PY -0.00016 0.00004 0.00023 -0.00014 -0.00332 80 3PZ 0.00016 -0.00004 -0.00014 0.00023 0.00332 81 11 H 1S 0.00016 -0.00019 -0.00019 0.00028 0.04308 82 2S 0.00179 -0.00200 -0.00200 0.00003 0.00896 83 3PX 0.00016 -0.00014 -0.00023 0.00004 0.00332 84 3PY -0.00001 0.00010 0.00010 0.00006 0.00189 85 3PZ 0.00016 -0.00023 -0.00014 0.00004 0.00332 86 12 H 1S 0.00016 -0.00019 -0.00028 0.00019 0.04308 87 2S 0.00179 -0.00200 -0.00003 0.00200 0.00896 88 3PX 0.00016 -0.00014 -0.00004 0.00023 0.00332 89 3PY -0.00016 0.00023 0.00004 -0.00014 -0.00332 90 3PZ 0.00001 -0.00010 0.00006 0.00010 -0.00189 91 13 C 1S -0.00007 -0.00007 0.00007 0.00007 -0.07889 92 2S 0.00006 0.00070 -0.00070 -0.00070 0.14682 93 2PX 0.00030 0.00013 -0.00036 -0.00036 -0.02703 94 2PY -0.00030 -0.00036 0.00036 0.00013 0.02703 95 2PZ -0.00030 -0.00036 0.00013 0.00036 0.02703 96 3S -0.00138 -0.00293 0.00293 0.00293 0.13650 97 3PX -0.00075 0.00010 -0.00039 -0.00039 -0.01247 98 3PY 0.00075 -0.00039 0.00039 0.00010 0.01247 99 3PZ 0.00075 -0.00039 0.00010 0.00039 0.01247 100 4XX -0.00011 0.00013 0.00032 0.00032 -0.00150 101 4YY -0.00011 -0.00032 0.00032 -0.00013 -0.00150 102 4ZZ -0.00011 -0.00032 -0.00013 0.00032 -0.00150 103 4XY -0.00006 0.00011 -0.00024 -0.00011 -0.00364 104 4XZ -0.00006 0.00011 -0.00011 -0.00024 -0.00364 105 4YZ 0.00006 -0.00024 0.00011 0.00011 0.00364 106 14 H 1S 0.00016 0.00019 -0.00028 -0.00019 0.04308 107 2S 0.00179 0.00200 -0.00003 -0.00200 0.00896 108 3PX -0.00016 -0.00014 0.00004 0.00023 -0.00332 109 3PY 0.00016 0.00023 -0.00004 -0.00014 0.00332 110 3PZ 0.00001 0.00010 0.00006 -0.00010 -0.00189 111 15 H 1S 0.00016 0.00028 -0.00019 -0.00019 0.04308 112 2S 0.00179 0.00003 -0.00200 -0.00200 0.00896 113 3PX -0.00001 0.00006 0.00010 0.00010 0.00189 114 3PY 0.00016 0.00004 -0.00023 -0.00014 0.00332 115 3PZ 0.00016 0.00004 -0.00014 -0.00023 0.00332 116 16 H 1S 0.00016 0.00019 -0.00019 -0.00028 0.04308 117 2S 0.00179 0.00200 -0.00200 -0.00003 0.00896 118 3PX -0.00016 -0.00014 0.00023 0.00004 -0.00332 119 3PY 0.00001 0.00010 -0.00010 0.00006 -0.00189 120 3PZ 0.00016 0.00023 -0.00014 -0.00004 0.00332 121 17 P 1S -0.27410 0.00000 0.00000 0.00000 0.04870 122 2S 1.02363 0.00000 0.00000 0.00000 -0.22113 123 2PX 0.00000 0.99156 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.99156 0.00000 125 2PZ 0.00000 0.00000 0.99156 0.00000 0.00000 126 3S 0.07955 0.00000 0.00000 0.00000 0.44452 127 3PX 0.00000 0.03079 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.03079 0.00000 129 3PZ 0.00000 0.00000 0.03079 0.00000 0.00000 130 4S -0.02337 0.00000 0.00000 0.00000 0.04209 131 4PX 0.00000 -0.01051 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.01051 0.00000 133 4PZ 0.00000 0.00000 -0.01051 0.00000 0.00000 134 5XX -0.01862 0.00000 0.00000 0.00000 -0.00136 135 5YY -0.01862 0.00000 0.00000 0.00000 -0.00136 136 5ZZ -0.01862 0.00000 0.00000 0.00000 -0.00136 137 5XY 0.00000 0.00000 0.00122 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00122 0.00000 139 5YZ 0.00000 0.00122 0.00000 0.00000 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73300 -0.63379 1 1 C 1S -0.10048 -0.10048 -0.10048 0.05483 0.01266 2 2S 0.19377 0.19377 0.19377 -0.10911 -0.02084 3 2PX -0.00403 -0.00403 0.01160 -0.08709 0.09962 4 2PY -0.00403 0.01160 -0.00403 -0.08709 -0.13115 5 2PZ 0.01160 -0.00403 -0.00403 -0.08709 -0.13115 6 3S 0.18833 0.18833 0.18833 -0.12179 -0.06151 7 3PX -0.00552 -0.00552 -0.00221 -0.02258 0.04726 8 3PY -0.00552 -0.00221 -0.00552 -0.02258 -0.04212 9 3PZ -0.00221 -0.00552 -0.00552 -0.02258 -0.04212 10 4XX -0.00346 -0.00346 -0.00450 0.00321 -0.00282 11 4YY -0.00346 -0.00450 -0.00346 0.00321 0.00358 12 4ZZ -0.00450 -0.00346 -0.00346 0.00321 0.00358 13 4XY 0.00078 -0.00010 -0.00010 0.00602 0.00477 14 4XZ -0.00010 0.00078 -0.00010 0.00602 0.00477 15 4YZ -0.00010 -0.00010 0.00078 0.00602 -0.00259 16 2 H 1S 0.07225 0.07225 0.06419 -0.07239 -0.13670 17 2S 0.02225 0.02225 0.01430 -0.04161 -0.09479 18 3PX 0.00348 0.00348 0.00384 -0.00475 -0.00231 19 3PY -0.00457 -0.00396 -0.00354 0.00179 0.00313 20 3PZ -0.00396 -0.00457 -0.00354 0.00179 0.00313 21 3 H 1S 0.07225 0.06419 0.07225 -0.07239 0.02636 22 2S 0.02225 0.01430 0.02225 -0.04161 0.01558 23 3PX -0.00457 -0.00354 -0.00396 0.00179 0.00055 24 3PY 0.00348 0.00384 0.00348 -0.00475 -0.00285 25 3PZ -0.00396 -0.00354 -0.00457 0.00179 -0.00370 26 4 H 1S 0.06419 0.07225 0.07225 -0.07239 0.02636 27 2S 0.01430 0.02225 0.02225 -0.04161 0.01558 28 3PX -0.00354 -0.00457 -0.00396 0.00179 0.00055 29 3PY -0.00354 -0.00396 -0.00457 0.00179 -0.00370 30 3PZ 0.00384 0.00348 0.00348 -0.00475 -0.00285 31 5 C 1S -0.10048 0.10048 0.10048 0.05483 -0.01266 32 2S 0.19377 -0.19377 -0.19377 -0.10911 0.02084 33 2PX 0.00403 -0.00403 0.01160 0.08709 0.09962 34 2PY 0.00403 0.01160 -0.00403 0.08709 -0.13115 35 2PZ 0.01160 0.00403 0.00403 -0.08709 0.13115 36 3S 0.18833 -0.18833 -0.18833 -0.12179 0.06151 37 3PX 0.00552 -0.00552 -0.00221 0.02258 0.04726 38 3PY 0.00552 -0.00221 -0.00552 0.02258 -0.04212 39 3PZ -0.00221 0.00552 0.00552 -0.02258 0.04212 40 4XX -0.00346 0.00346 0.00450 0.00321 0.00282 41 4YY -0.00346 0.00450 0.00346 0.00321 -0.00358 42 4ZZ -0.00450 0.00346 0.00346 0.00321 -0.00358 43 4XY 0.00078 0.00010 0.00010 0.00602 -0.00477 44 4XZ 0.00010 0.00078 -0.00010 -0.00602 0.00477 45 4YZ 0.00010 -0.00010 0.00078 -0.00602 -0.00259 46 6 H 1S 0.07225 -0.06419 -0.07225 -0.07239 -0.02636 47 2S 0.02225 -0.01430 -0.02225 -0.04161 -0.01558 48 3PX 0.00457 -0.00354 -0.00396 -0.00179 0.00055 49 3PY -0.00348 0.00384 0.00348 0.00475 -0.00285 50 3PZ -0.00396 0.00354 0.00457 0.00179 0.00370 51 7 H 1S 0.06419 -0.07225 -0.07225 -0.07239 -0.02636 52 2S 0.01430 -0.02225 -0.02225 -0.04161 -0.01558 53 3PX 0.00354 -0.00457 -0.00396 -0.00179 0.00055 54 3PY 0.00354 -0.00396 -0.00457 -0.00179 -0.00370 55 3PZ 0.00384 -0.00348 -0.00348 -0.00475 0.00285 56 8 H 1S 0.07225 -0.07225 -0.06419 -0.07239 0.13670 57 2S 0.02225 -0.02225 -0.01430 -0.04161 0.09479 58 3PX -0.00348 0.00348 0.00384 0.00475 -0.00231 59 3PY 0.00457 -0.00396 -0.00354 -0.00179 0.00313 60 3PZ -0.00396 0.00457 0.00354 0.00179 -0.00313 61 9 C 1S 0.10048 -0.10048 0.10048 0.05483 -0.01266 62 2S -0.19377 0.19377 -0.19377 -0.10911 0.02084 63 2PX -0.00403 0.00403 0.01160 0.08709 0.09962 64 2PY 0.00403 0.01160 0.00403 -0.08709 0.13115 65 2PZ 0.01160 0.00403 -0.00403 0.08709 -0.13115 66 3S -0.18833 0.18833 -0.18833 -0.12179 0.06151 67 3PX -0.00552 0.00552 -0.00221 0.02258 0.04726 68 3PY 0.00552 -0.00221 0.00552 -0.02258 0.04212 69 3PZ -0.00221 0.00552 -0.00552 0.02258 -0.04212 70 4XX 0.00346 -0.00346 0.00450 0.00321 0.00282 71 4YY 0.00346 -0.00450 0.00346 0.00321 -0.00358 72 4ZZ 0.00450 -0.00346 0.00346 0.00321 -0.00358 73 4XY 0.00078 0.00010 -0.00010 -0.00602 0.00477 74 4XZ 0.00010 0.00078 0.00010 0.00602 -0.00477 75 4YZ -0.00010 0.00010 0.00078 -0.00602 -0.00259 76 10 H 1S -0.07225 0.07225 -0.06419 -0.07239 0.13670 77 2S -0.02225 0.02225 -0.01430 -0.04161 0.09479 78 3PX 0.00348 -0.00348 0.00384 0.00475 -0.00231 79 3PY 0.00457 -0.00396 0.00354 0.00179 -0.00313 80 3PZ -0.00396 0.00457 -0.00354 -0.00179 0.00313 81 11 H 1S -0.07225 0.06419 -0.07225 -0.07239 -0.02636 82 2S -0.02225 0.01430 -0.02225 -0.04161 -0.01558 83 3PX -0.00457 0.00354 -0.00396 -0.00179 0.00055 84 3PY -0.00348 0.00384 -0.00348 -0.00475 0.00285 85 3PZ -0.00396 0.00354 -0.00457 -0.00179 -0.00370 86 12 H 1S -0.06419 0.07225 -0.07225 -0.07239 -0.02636 87 2S -0.01430 0.02225 -0.02225 -0.04161 -0.01558 88 3PX -0.00354 0.00457 -0.00396 -0.00179 0.00055 89 3PY 0.00354 -0.00396 0.00457 0.00179 0.00370 90 3PZ 0.00384 -0.00348 0.00348 0.00475 -0.00285 91 13 C 1S 0.10048 0.10048 -0.10048 0.05483 0.01266 92 2S -0.19377 -0.19377 0.19377 -0.10911 -0.02084 93 2PX 0.00403 0.00403 0.01160 -0.08709 0.09962 94 2PY -0.00403 0.01160 0.00403 0.08709 0.13115 95 2PZ 0.01160 -0.00403 0.00403 0.08709 0.13115 96 3S -0.18833 -0.18833 0.18833 -0.12179 -0.06151 97 3PX 0.00552 0.00552 -0.00221 -0.02258 0.04726 98 3PY -0.00552 -0.00221 0.00552 0.02258 0.04212 99 3PZ -0.00221 -0.00552 0.00552 0.02258 0.04212 100 4XX 0.00346 0.00346 -0.00450 0.00321 -0.00282 101 4YY 0.00346 0.00450 -0.00346 0.00321 0.00358 102 4ZZ 0.00450 0.00346 -0.00346 0.00321 0.00358 103 4XY 0.00078 -0.00010 0.00010 -0.00602 -0.00477 104 4XZ -0.00010 0.00078 0.00010 -0.00602 -0.00477 105 4YZ 0.00010 0.00010 0.00078 0.00602 -0.00259 106 14 H 1S -0.06419 -0.07225 0.07225 -0.07239 0.02636 107 2S -0.01430 -0.02225 0.02225 -0.04161 0.01558 108 3PX 0.00354 0.00457 -0.00396 0.00179 0.00055 109 3PY -0.00354 -0.00396 0.00457 -0.00179 0.00370 110 3PZ 0.00384 0.00348 -0.00348 0.00475 0.00285 111 15 H 1S -0.07225 -0.07225 0.06419 -0.07239 -0.13670 112 2S -0.02225 -0.02225 0.01430 -0.04161 -0.09479 113 3PX -0.00348 -0.00348 0.00384 -0.00475 -0.00231 114 3PY -0.00457 -0.00396 0.00354 -0.00179 -0.00313 115 3PZ -0.00396 -0.00457 0.00354 -0.00179 -0.00313 116 16 H 1S -0.07225 -0.06419 0.07225 -0.07239 0.02636 117 2S -0.02225 -0.01430 0.02225 -0.04161 0.01558 118 3PX 0.00457 0.00354 -0.00396 0.00179 0.00055 119 3PY 0.00348 0.00384 -0.00348 0.00475 0.00285 120 3PZ -0.00396 -0.00354 0.00457 -0.00179 0.00370 121 17 P 1S 0.00000 0.00000 0.00000 0.04867 0.00000 122 2S 0.00000 0.00000 0.00000 -0.21778 0.00000 123 2PX 0.00000 0.00000 -0.07497 0.00000 -0.10871 124 2PY 0.00000 -0.07497 0.00000 0.00000 0.00000 125 2PZ -0.07497 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.50099 0.00000 127 3PX 0.00000 0.00000 0.16762 0.00000 0.27212 128 3PY 0.00000 0.16762 0.00000 0.00000 0.00000 129 3PZ 0.16762 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.20424 0.00000 131 4PX 0.00000 0.00000 -0.00385 0.00000 0.14674 132 4PY 0.00000 -0.00385 0.00000 0.00000 0.00000 133 4PZ -0.00385 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.00695 0.00000 135 5YY 0.00000 0.00000 0.00000 -0.00695 0.00000 136 5ZZ 0.00000 0.00000 0.00000 -0.00695 0.00000 137 5XY 0.03681 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.03681 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.03681 0.00000 -0.00843 16 17 18 19 20 (T2)--O (T2)--O (E)--O (E)--O (T1)--O Eigenvalues -- -0.63379 -0.63379 -0.60229 -0.60229 -0.57878 1 1 C 1S 0.01266 0.01266 0.00000 0.00000 0.00000 2 2S -0.02084 -0.02084 0.00000 0.00000 0.00000 3 2PX -0.13115 -0.13115 0.17264 -0.06579 0.16566 4 2PY 0.09962 -0.13115 -0.02934 0.18240 0.00000 5 2PZ -0.13115 0.09962 -0.14329 -0.11661 -0.16566 6 3S -0.06151 -0.06151 0.00000 0.00000 0.00000 7 3PX -0.04212 -0.04212 0.10038 -0.03825 0.08168 8 3PY 0.04726 -0.04212 -0.01706 0.10606 0.00000 9 3PZ -0.04212 0.04726 -0.08332 -0.06781 -0.08168 10 4XX 0.00358 0.00358 -0.00275 0.00105 -0.00182 11 4YY -0.00282 0.00358 0.00047 -0.00290 0.00000 12 4ZZ 0.00358 -0.00282 0.00228 0.00186 0.00182 13 4XY 0.00477 -0.00259 0.00527 0.00429 0.00808 14 4XZ -0.00259 0.00477 0.00108 -0.00671 0.00000 15 4YZ 0.00477 0.00477 -0.00635 0.00242 -0.00808 16 2 H 1S 0.02636 0.02636 -0.12342 0.04703 -0.12420 17 2S 0.01558 0.01558 -0.07616 0.02902 -0.09009 18 3PX -0.00285 -0.00285 -0.00038 0.00014 -0.00060 19 3PY 0.00055 -0.00370 0.00384 0.00155 0.00410 20 3PZ -0.00370 0.00055 0.00183 -0.00372 0.00114 21 3 H 1S -0.13670 0.02636 0.02098 -0.13040 0.00000 22 2S -0.09479 0.01558 0.01295 -0.08047 0.00000 23 3PX 0.00313 -0.00370 0.00230 0.00345 0.00264 24 3PY -0.00231 -0.00285 0.00006 -0.00040 0.00000 25 3PZ 0.00313 0.00055 -0.00327 0.00255 -0.00264 26 4 H 1S 0.02636 -0.13670 0.10244 0.08337 0.12420 27 2S 0.01558 -0.09479 0.06322 0.05145 0.09009 28 3PX -0.00370 0.00313 -0.00058 -0.00410 -0.00114 29 3PY 0.00055 0.00313 -0.00413 0.00027 -0.00410 30 3PZ -0.00285 -0.00231 0.00031 0.00026 0.00060 31 5 C 1S -0.01266 0.01266 0.00000 0.00000 0.00000 32 2S 0.02084 -0.02084 0.00000 0.00000 0.00000 33 2PX -0.13115 0.13115 -0.17264 0.06579 0.16566 34 2PY 0.09962 0.13115 0.02934 -0.18240 0.00000 35 2PZ 0.13115 0.09962 -0.14329 -0.11661 0.16566 36 3S 0.06151 -0.06151 0.00000 0.00000 0.00000 37 3PX -0.04212 0.04212 -0.10038 0.03825 0.08168 38 3PY 0.04726 0.04212 0.01706 -0.10606 0.00000 39 3PZ 0.04212 0.04726 -0.08332 -0.06781 0.08168 40 4XX -0.00358 0.00358 -0.00275 0.00105 0.00182 41 4YY 0.00282 0.00358 0.00047 -0.00290 0.00000 42 4ZZ -0.00358 -0.00282 0.00228 0.00186 -0.00182 43 4XY -0.00477 -0.00259 0.00527 0.00429 -0.00808 44 4XZ -0.00259 -0.00477 -0.00108 0.00671 0.00000 45 4YZ 0.00477 -0.00477 0.00635 -0.00242 -0.00808 46 6 H 1S 0.13670 0.02636 0.02098 -0.13040 0.00000 47 2S 0.09479 0.01558 0.01295 -0.08047 0.00000 48 3PX 0.00313 0.00370 -0.00230 -0.00345 0.00264 49 3PY -0.00231 0.00285 -0.00006 0.00040 0.00000 50 3PZ -0.00313 0.00055 -0.00327 0.00255 0.00264 51 7 H 1S -0.02636 -0.13670 0.10244 0.08337 -0.12420 52 2S -0.01558 -0.09479 0.06322 0.05145 -0.09009 53 3PX -0.00370 -0.00313 0.00058 0.00410 -0.00114 54 3PY 0.00055 -0.00313 0.00413 -0.00027 -0.00410 55 3PZ 0.00285 -0.00231 0.00031 0.00026 -0.00060 56 8 H 1S -0.02636 0.02636 -0.12342 0.04703 0.12420 57 2S -0.01558 0.01558 -0.07616 0.02902 0.09009 58 3PX -0.00285 0.00285 0.00038 -0.00014 -0.00060 59 3PY 0.00055 0.00370 -0.00384 -0.00155 0.00410 60 3PZ 0.00370 0.00055 0.00183 -0.00372 -0.00114 61 9 C 1S 0.01266 -0.01266 0.00000 0.00000 0.00000 62 2S -0.02084 0.02084 0.00000 0.00000 0.00000 63 2PX 0.13115 -0.13115 -0.17264 0.06579 -0.16566 64 2PY 0.09962 0.13115 -0.02934 0.18240 0.00000 65 2PZ 0.13115 0.09962 0.14329 0.11661 0.16566 66 3S -0.06151 0.06151 0.00000 0.00000 0.00000 67 3PX 0.04212 -0.04212 -0.10038 0.03825 -0.08168 68 3PY 0.04726 0.04212 -0.01706 0.10606 0.00000 69 3PZ 0.04212 0.04726 0.08332 0.06781 0.08168 70 4XX 0.00358 -0.00358 -0.00275 0.00105 -0.00182 71 4YY -0.00282 -0.00358 0.00047 -0.00290 0.00000 72 4ZZ 0.00358 0.00282 0.00228 0.00186 0.00182 73 4XY -0.00477 -0.00259 -0.00527 -0.00429 -0.00808 74 4XZ -0.00259 -0.00477 0.00108 -0.00671 0.00000 75 4YZ -0.00477 0.00477 0.00635 -0.00242 0.00808 76 10 H 1S 0.02636 -0.02636 -0.12342 0.04703 -0.12420 77 2S 0.01558 -0.01558 -0.07616 0.02902 -0.09009 78 3PX 0.00285 -0.00285 0.00038 -0.00014 0.00060 79 3PY 0.00055 0.00370 0.00384 0.00155 0.00410 80 3PZ 0.00370 0.00055 -0.00183 0.00372 -0.00114 81 11 H 1S -0.13670 -0.02636 0.02098 -0.13040 0.00000 82 2S -0.09479 -0.01558 0.01295 -0.08047 0.00000 83 3PX -0.00313 -0.00370 -0.00230 -0.00345 -0.00264 84 3PY -0.00231 0.00285 0.00006 -0.00040 0.00000 85 3PZ -0.00313 0.00055 0.00327 -0.00255 0.00264 86 12 H 1S 0.02636 0.13670 0.10244 0.08337 0.12420 87 2S 0.01558 0.09479 0.06322 0.05145 0.09009 88 3PX 0.00370 0.00313 0.00058 0.00410 0.00114 89 3PY 0.00055 -0.00313 -0.00413 0.00027 -0.00410 90 3PZ 0.00285 -0.00231 -0.00031 -0.00026 -0.00060 91 13 C 1S -0.01266 -0.01266 0.00000 0.00000 0.00000 92 2S 0.02084 0.02084 0.00000 0.00000 0.00000 93 2PX 0.13115 0.13115 0.17264 -0.06579 -0.16566 94 2PY 0.09962 -0.13115 0.02934 -0.18240 0.00000 95 2PZ -0.13115 0.09962 0.14329 0.11661 -0.16566 96 3S 0.06151 0.06151 0.00000 0.00000 0.00000 97 3PX 0.04212 0.04212 0.10038 -0.03825 -0.08168 98 3PY 0.04726 -0.04212 0.01706 -0.10606 0.00000 99 3PZ -0.04212 0.04726 0.08332 0.06781 -0.08168 100 4XX -0.00358 -0.00358 -0.00275 0.00105 0.00182 101 4YY 0.00282 -0.00358 0.00047 -0.00290 0.00000 102 4ZZ -0.00358 0.00282 0.00228 0.00186 -0.00182 103 4XY 0.00477 -0.00259 -0.00527 -0.00429 0.00808 104 4XZ -0.00259 0.00477 -0.00108 0.00671 0.00000 105 4YZ -0.00477 -0.00477 -0.00635 0.00242 0.00808 106 14 H 1S -0.02636 0.13670 0.10244 0.08337 -0.12420 107 2S -0.01558 0.09479 0.06322 0.05145 -0.09009 108 3PX 0.00370 -0.00313 -0.00058 -0.00410 0.00114 109 3PY 0.00055 0.00313 0.00413 -0.00027 -0.00410 110 3PZ -0.00285 -0.00231 -0.00031 -0.00026 0.00060 111 15 H 1S -0.02636 -0.02636 -0.12342 0.04703 0.12420 112 2S -0.01558 -0.01558 -0.07616 0.02902 0.09009 113 3PX 0.00285 0.00285 -0.00038 0.00014 0.00060 114 3PY 0.00055 -0.00370 -0.00384 -0.00155 0.00410 115 3PZ -0.00370 0.00055 -0.00183 0.00372 0.00114 116 16 H 1S 0.13670 -0.02636 0.02098 -0.13040 0.00000 117 2S 0.09479 -0.01558 0.01295 -0.08047 0.00000 118 3PX -0.00313 0.00370 0.00230 0.00345 -0.00264 119 3PY -0.00231 -0.00285 -0.00006 0.00040 0.00000 120 3PZ 0.00313 0.00055 0.00327 -0.00255 -0.00264 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY -0.10871 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.10871 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.27212 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.27212 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.14674 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.14674 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.04860 -0.01852 0.00000 135 5YY 0.00000 0.00000 -0.00826 0.05134 0.00000 136 5ZZ 0.00000 0.00000 -0.04034 -0.03283 0.00000 137 5XY 0.00000 -0.00843 0.00000 0.00000 0.00000 138 5XZ -0.00843 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--O (T1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.57878 -0.57878 -0.53929 -0.53929 -0.53929 1 1 C 1S 0.00000 0.00000 -0.00875 -0.00875 -0.00875 2 2S 0.00000 0.00000 0.01558 0.01558 0.01558 3 2PX 0.16566 0.00000 -0.07391 -0.21566 -0.07391 4 2PY -0.16566 0.16566 -0.21566 -0.07391 -0.07391 5 2PZ 0.00000 -0.16566 -0.07391 -0.07391 -0.21566 6 3S 0.00000 0.00000 0.06325 0.06325 0.06325 7 3PX 0.08168 0.00000 -0.04541 -0.10433 -0.04541 8 3PY -0.08168 0.08168 -0.10433 -0.04541 -0.04541 9 3PZ 0.00000 -0.08168 -0.04541 -0.04541 -0.10433 10 4XX -0.00182 0.00000 0.00054 -0.00122 0.00054 11 4YY 0.00182 -0.00182 -0.00122 0.00054 0.00054 12 4ZZ 0.00000 0.00182 0.00054 0.00054 -0.00122 13 4XY 0.00000 0.00808 0.00173 0.00173 0.01232 14 4XZ 0.00808 -0.00808 0.01232 0.00173 0.00173 15 4YZ -0.00808 0.00000 0.00173 0.01232 0.00173 16 2 H 1S -0.12420 0.00000 -0.08077 0.03849 -0.08077 17 2S -0.09009 0.00000 -0.07438 0.03603 -0.07438 18 3PX -0.00060 0.00000 -0.00399 -0.00312 -0.00399 19 3PY 0.00114 0.00264 -0.00175 -0.00238 0.00086 20 3PZ 0.00410 -0.00264 0.00086 -0.00238 -0.00175 21 3 H 1S 0.12420 -0.12420 0.03849 -0.08077 -0.08077 22 2S 0.09009 -0.09009 0.03603 -0.07438 -0.07438 23 3PX -0.00114 0.00410 -0.00238 -0.00175 0.00086 24 3PY 0.00060 -0.00060 -0.00312 -0.00399 -0.00399 25 3PZ -0.00410 0.00114 -0.00238 0.00086 -0.00175 26 4 H 1S 0.00000 0.12420 -0.08077 -0.08077 0.03849 27 2S 0.00000 0.09009 -0.07438 -0.07438 0.03603 28 3PX 0.00264 -0.00410 0.00086 -0.00175 -0.00238 29 3PY -0.00264 -0.00114 -0.00175 0.00086 -0.00238 30 3PZ 0.00000 0.00060 -0.00399 -0.00399 -0.00312 31 5 C 1S 0.00000 0.00000 0.00875 0.00875 -0.00875 32 2S 0.00000 0.00000 -0.01558 -0.01558 0.01558 33 2PX -0.16566 0.00000 -0.07391 -0.21566 0.07391 34 2PY 0.16566 0.16566 -0.21566 -0.07391 0.07391 35 2PZ 0.00000 0.16566 0.07391 0.07391 -0.21566 36 3S 0.00000 0.00000 -0.06325 -0.06325 0.06325 37 3PX -0.08168 0.00000 -0.04541 -0.10433 0.04541 38 3PY 0.08168 0.08168 -0.10433 -0.04541 0.04541 39 3PZ 0.00000 0.08168 0.04541 0.04541 -0.10433 40 4XX -0.00182 0.00000 -0.00054 0.00122 0.00054 41 4YY 0.00182 0.00182 0.00122 -0.00054 0.00054 42 4ZZ 0.00000 -0.00182 -0.00054 -0.00054 -0.00122 43 4XY 0.00000 -0.00808 -0.00173 -0.00173 0.01232 44 4XZ -0.00808 -0.00808 0.01232 0.00173 -0.00173 45 4YZ 0.00808 0.00000 0.00173 0.01232 -0.00173 46 6 H 1S 0.12420 0.12420 -0.03849 0.08077 -0.08077 47 2S 0.09009 0.09009 -0.03603 0.07438 -0.07438 48 3PX 0.00114 0.00410 -0.00238 -0.00175 -0.00086 49 3PY -0.00060 -0.00060 -0.00312 -0.00399 0.00399 50 3PZ -0.00410 -0.00114 0.00238 -0.00086 -0.00175 51 7 H 1S 0.00000 -0.12420 0.08077 0.08077 0.03849 52 2S 0.00000 -0.09009 0.07438 0.07438 0.03603 53 3PX -0.00264 -0.00410 0.00086 -0.00175 0.00238 54 3PY 0.00264 -0.00114 -0.00175 0.00086 0.00238 55 3PZ 0.00000 -0.00060 0.00399 0.00399 -0.00312 56 8 H 1S -0.12420 0.00000 0.08077 -0.03849 -0.08077 57 2S -0.09009 0.00000 0.07438 -0.03603 -0.07438 58 3PX 0.00060 0.00000 -0.00399 -0.00312 0.00399 59 3PY -0.00114 0.00264 -0.00175 -0.00238 -0.00086 60 3PZ 0.00410 0.00264 -0.00086 0.00238 -0.00175 61 9 C 1S 0.00000 0.00000 -0.00875 0.00875 0.00875 62 2S 0.00000 0.00000 0.01558 -0.01558 -0.01558 63 2PX 0.16566 0.00000 0.07391 -0.21566 -0.07391 64 2PY 0.16566 -0.16566 -0.21566 0.07391 0.07391 65 2PZ 0.00000 -0.16566 0.07391 -0.07391 -0.21566 66 3S 0.00000 0.00000 0.06325 -0.06325 -0.06325 67 3PX 0.08168 0.00000 0.04541 -0.10433 -0.04541 68 3PY 0.08168 -0.08168 -0.10433 0.04541 0.04541 69 3PZ 0.00000 -0.08168 0.04541 -0.04541 -0.10433 70 4XX 0.00182 0.00000 0.00054 0.00122 -0.00054 71 4YY -0.00182 0.00182 -0.00122 -0.00054 -0.00054 72 4ZZ 0.00000 -0.00182 0.00054 -0.00054 0.00122 73 4XY 0.00000 0.00808 -0.00173 0.00173 0.01232 74 4XZ -0.00808 0.00808 0.01232 -0.00173 -0.00173 75 4YZ -0.00808 0.00000 -0.00173 0.01232 0.00173 76 10 H 1S 0.12420 0.00000 -0.08077 -0.03849 0.08077 77 2S 0.09009 0.00000 -0.07438 -0.03603 0.07438 78 3PX -0.00060 0.00000 0.00399 -0.00312 -0.00399 79 3PY -0.00114 -0.00264 -0.00175 0.00238 -0.00086 80 3PZ 0.00410 -0.00264 -0.00086 -0.00238 -0.00175 81 11 H 1S -0.12420 0.12420 0.03849 0.08077 0.08077 82 2S -0.09009 0.09009 0.03603 0.07438 0.07438 83 3PX -0.00114 0.00410 0.00238 -0.00175 0.00086 84 3PY -0.00060 0.00060 -0.00312 0.00399 0.00399 85 3PZ -0.00410 0.00114 0.00238 0.00086 -0.00175 86 12 H 1S 0.00000 -0.12420 -0.08077 0.08077 -0.03849 87 2S 0.00000 -0.09009 -0.07438 0.07438 -0.03603 88 3PX 0.00264 -0.00410 -0.00086 -0.00175 -0.00238 89 3PY 0.00264 0.00114 -0.00175 -0.00086 0.00238 90 3PZ 0.00000 0.00060 0.00399 -0.00399 -0.00312 91 13 C 1S 0.00000 0.00000 0.00875 -0.00875 0.00875 92 2S 0.00000 0.00000 -0.01558 0.01558 -0.01558 93 2PX -0.16566 0.00000 0.07391 -0.21566 0.07391 94 2PY -0.16566 -0.16566 -0.21566 0.07391 -0.07391 95 2PZ 0.00000 0.16566 -0.07391 0.07391 -0.21566 96 3S 0.00000 0.00000 -0.06325 0.06325 -0.06325 97 3PX -0.08168 0.00000 0.04541 -0.10433 0.04541 98 3PY -0.08168 -0.08168 -0.10433 0.04541 -0.04541 99 3PZ 0.00000 0.08168 -0.04541 0.04541 -0.10433 100 4XX 0.00182 0.00000 -0.00054 -0.00122 -0.00054 101 4YY -0.00182 -0.00182 0.00122 0.00054 -0.00054 102 4ZZ 0.00000 0.00182 -0.00054 0.00054 0.00122 103 4XY 0.00000 -0.00808 0.00173 -0.00173 0.01232 104 4XZ 0.00808 0.00808 0.01232 -0.00173 0.00173 105 4YZ 0.00808 0.00000 -0.00173 0.01232 -0.00173 106 14 H 1S 0.00000 0.12420 0.08077 -0.08077 -0.03849 107 2S 0.00000 0.09009 0.07438 -0.07438 -0.03603 108 3PX -0.00264 -0.00410 -0.00086 -0.00175 0.00238 109 3PY -0.00264 0.00114 -0.00175 -0.00086 -0.00238 110 3PZ 0.00000 -0.00060 -0.00399 0.00399 -0.00312 111 15 H 1S 0.12420 0.00000 0.08077 0.03849 0.08077 112 2S 0.09009 0.00000 0.07438 0.03603 0.07438 113 3PX 0.00060 0.00000 0.00399 -0.00312 0.00399 114 3PY 0.00114 -0.00264 -0.00175 0.00238 0.00086 115 3PZ 0.00410 0.00264 0.00086 0.00238 -0.00175 116 16 H 1S -0.12420 -0.12420 -0.03849 -0.08077 0.08077 117 2S -0.09009 -0.09009 -0.03603 -0.07438 0.07438 118 3PX 0.00114 0.00410 0.00238 -0.00175 -0.00086 119 3PY 0.00060 0.00060 -0.00312 0.00399 -0.00399 120 3PZ -0.00410 -0.00114 -0.00238 -0.00086 -0.00175 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.14757 0.00000 124 2PY 0.00000 0.00000 -0.14757 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.14757 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39014 0.00000 128 3PY 0.00000 0.00000 0.39014 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.39014 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.01319 0.00000 132 4PY 0.00000 0.00000 0.01319 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.01319 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.07998 138 5XZ 0.00000 0.00000 0.07998 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.07998 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (A1)--V (A1)--V Eigenvalues -- -0.11006 -0.11006 -0.11006 -0.10156 -0.05091 1 1 C 1S 0.05502 0.05502 0.05502 -0.07555 0.05354 2 2S -0.08393 -0.08393 -0.08393 0.10049 -0.10118 3 2PX 0.07153 0.07396 0.07396 0.02249 0.14410 4 2PY 0.07396 0.07153 0.07396 0.02249 0.14410 5 2PZ 0.07396 0.07396 0.07153 0.02249 0.14410 6 3S -0.69551 -0.69551 -0.69551 1.12517 -0.40502 7 3PX 0.19638 0.14170 0.14170 0.11189 0.32669 8 3PY 0.14170 0.19638 0.14170 0.11189 0.32669 9 3PZ 0.14170 0.14170 0.19638 0.11189 0.32669 10 4XX -0.01299 0.01529 0.01529 -0.00596 0.00430 11 4YY 0.01529 -0.01299 0.01529 -0.00596 0.00430 12 4ZZ 0.01529 0.01529 -0.01299 -0.00596 0.00430 13 4XY -0.00841 -0.00841 0.01715 0.00457 0.01020 14 4XZ -0.00841 0.01715 -0.00841 0.00457 0.01020 15 4YZ 0.01715 -0.00841 -0.00841 0.00457 0.01020 16 2 H 1S 0.09730 -0.03431 -0.03431 -0.01448 -0.00280 17 2S 0.38213 -0.06713 -0.06713 -0.48526 -0.06420 18 3PX 0.00466 -0.00248 -0.00248 0.00480 0.00576 19 3PY 0.00554 0.00137 0.00043 0.00015 0.00599 20 3PZ 0.00554 0.00043 0.00137 0.00015 0.00599 21 3 H 1S -0.03431 0.09730 -0.03431 -0.01448 -0.00280 22 2S -0.06713 0.38213 -0.06713 -0.48526 -0.06420 23 3PX 0.00137 0.00554 0.00043 0.00015 0.00599 24 3PY -0.00248 0.00466 -0.00248 0.00480 0.00576 25 3PZ 0.00043 0.00554 0.00137 0.00015 0.00599 26 4 H 1S -0.03431 -0.03431 0.09730 -0.01448 -0.00280 27 2S -0.06713 -0.06713 0.38213 -0.48526 -0.06420 28 3PX 0.00137 0.00043 0.00554 0.00015 0.00599 29 3PY 0.00043 0.00137 0.00554 0.00015 0.00599 30 3PZ -0.00248 -0.00248 0.00466 0.00480 0.00576 31 5 C 1S -0.05502 -0.05502 0.05502 -0.07555 0.05354 32 2S 0.08393 0.08393 -0.08393 0.10049 -0.10118 33 2PX 0.07153 0.07396 -0.07396 -0.02249 -0.14410 34 2PY 0.07396 0.07153 -0.07396 -0.02249 -0.14410 35 2PZ -0.07396 -0.07396 0.07153 0.02249 0.14410 36 3S 0.69551 0.69551 -0.69551 1.12517 -0.40502 37 3PX 0.19638 0.14170 -0.14170 -0.11189 -0.32669 38 3PY 0.14170 0.19638 -0.14170 -0.11189 -0.32669 39 3PZ -0.14170 -0.14170 0.19638 0.11189 0.32669 40 4XX 0.01299 -0.01529 0.01529 -0.00596 0.00430 41 4YY -0.01529 0.01299 0.01529 -0.00596 0.00430 42 4ZZ -0.01529 -0.01529 -0.01299 -0.00596 0.00430 43 4XY 0.00841 0.00841 0.01715 0.00457 0.01020 44 4XZ -0.00841 0.01715 0.00841 -0.00457 -0.01020 45 4YZ 0.01715 -0.00841 0.00841 -0.00457 -0.01020 46 6 H 1S 0.03431 -0.09730 -0.03431 -0.01448 -0.00280 47 2S 0.06713 -0.38213 -0.06713 -0.48526 -0.06420 48 3PX 0.00137 0.00554 -0.00043 -0.00015 -0.00599 49 3PY -0.00248 0.00466 0.00248 -0.00480 -0.00576 50 3PZ -0.00043 -0.00554 0.00137 0.00015 0.00599 51 7 H 1S 0.03431 0.03431 0.09730 -0.01448 -0.00280 52 2S 0.06713 0.06713 0.38213 -0.48526 -0.06420 53 3PX 0.00137 0.00043 -0.00554 -0.00015 -0.00599 54 3PY 0.00043 0.00137 -0.00554 -0.00015 -0.00599 55 3PZ 0.00248 0.00248 0.00466 0.00480 0.00576 56 8 H 1S -0.09730 0.03431 -0.03431 -0.01448 -0.00280 57 2S -0.38213 0.06713 -0.06713 -0.48526 -0.06420 58 3PX 0.00466 -0.00248 0.00248 -0.00480 -0.00576 59 3PY 0.00554 0.00137 -0.00043 -0.00015 -0.00599 60 3PZ -0.00554 -0.00043 0.00137 0.00015 0.00599 61 9 C 1S -0.05502 0.05502 -0.05502 -0.07555 0.05354 62 2S 0.08393 -0.08393 0.08393 0.10049 -0.10118 63 2PX 0.07153 -0.07396 0.07396 -0.02249 -0.14410 64 2PY -0.07396 0.07153 -0.07396 0.02249 0.14410 65 2PZ 0.07396 -0.07396 0.07153 -0.02249 -0.14410 66 3S 0.69551 -0.69551 0.69551 1.12517 -0.40502 67 3PX 0.19638 -0.14170 0.14170 -0.11189 -0.32669 68 3PY -0.14170 0.19638 -0.14170 0.11189 0.32669 69 3PZ 0.14170 -0.14170 0.19638 -0.11189 -0.32669 70 4XX 0.01299 0.01529 -0.01529 -0.00596 0.00430 71 4YY -0.01529 -0.01299 -0.01529 -0.00596 0.00430 72 4ZZ -0.01529 0.01529 0.01299 -0.00596 0.00430 73 4XY -0.00841 0.00841 0.01715 -0.00457 -0.01020 74 4XZ 0.00841 0.01715 0.00841 0.00457 0.01020 75 4YZ 0.01715 0.00841 -0.00841 -0.00457 -0.01020 76 10 H 1S -0.09730 -0.03431 0.03431 -0.01448 -0.00280 77 2S -0.38213 -0.06713 0.06713 -0.48526 -0.06420 78 3PX 0.00466 0.00248 -0.00248 -0.00480 -0.00576 79 3PY -0.00554 0.00137 -0.00043 0.00015 0.00599 80 3PZ 0.00554 -0.00043 0.00137 -0.00015 -0.00599 81 11 H 1S 0.03431 0.09730 0.03431 -0.01448 -0.00280 82 2S 0.06713 0.38213 0.06713 -0.48526 -0.06420 83 3PX 0.00137 -0.00554 0.00043 -0.00015 -0.00599 84 3PY 0.00248 0.00466 0.00248 0.00480 0.00576 85 3PZ 0.00043 -0.00554 0.00137 -0.00015 -0.00599 86 12 H 1S 0.03431 -0.03431 -0.09730 -0.01448 -0.00280 87 2S 0.06713 -0.06713 -0.38213 -0.48526 -0.06420 88 3PX 0.00137 -0.00043 0.00554 -0.00015 -0.00599 89 3PY -0.00043 0.00137 -0.00554 0.00015 0.00599 90 3PZ -0.00248 0.00248 0.00466 -0.00480 -0.00576 91 13 C 1S 0.05502 -0.05502 -0.05502 -0.07555 0.05354 92 2S -0.08393 0.08393 0.08393 0.10049 -0.10118 93 2PX 0.07153 -0.07396 -0.07396 0.02249 0.14410 94 2PY -0.07396 0.07153 0.07396 -0.02249 -0.14410 95 2PZ -0.07396 0.07396 0.07153 -0.02249 -0.14410 96 3S -0.69551 0.69551 0.69551 1.12517 -0.40502 97 3PX 0.19638 -0.14170 -0.14170 0.11189 0.32669 98 3PY -0.14170 0.19638 0.14170 -0.11189 -0.32669 99 3PZ -0.14170 0.14170 0.19638 -0.11189 -0.32669 100 4XX -0.01299 -0.01529 -0.01529 -0.00596 0.00430 101 4YY 0.01529 0.01299 -0.01529 -0.00596 0.00430 102 4ZZ 0.01529 -0.01529 0.01299 -0.00596 0.00430 103 4XY 0.00841 -0.00841 0.01715 -0.00457 -0.01020 104 4XZ 0.00841 0.01715 -0.00841 -0.00457 -0.01020 105 4YZ 0.01715 0.00841 0.00841 0.00457 0.01020 106 14 H 1S -0.03431 0.03431 -0.09730 -0.01448 -0.00280 107 2S -0.06713 0.06713 -0.38213 -0.48526 -0.06420 108 3PX 0.00137 -0.00043 -0.00554 0.00015 0.00599 109 3PY -0.00043 0.00137 0.00554 -0.00015 -0.00599 110 3PZ 0.00248 -0.00248 0.00466 -0.00480 -0.00576 111 15 H 1S 0.09730 0.03431 0.03431 -0.01448 -0.00280 112 2S 0.38213 0.06713 0.06713 -0.48526 -0.06420 113 3PX 0.00466 0.00248 0.00248 0.00480 0.00576 114 3PY -0.00554 0.00137 0.00043 -0.00015 -0.00599 115 3PZ -0.00554 0.00043 0.00137 -0.00015 -0.00599 116 16 H 1S -0.03431 -0.09730 0.03431 -0.01448 -0.00280 117 2S -0.06713 -0.38213 0.06713 -0.48526 -0.06420 118 3PX 0.00137 -0.00554 -0.00043 0.00015 0.00599 119 3PY 0.00248 0.00466 -0.00248 -0.00480 -0.00576 120 3PZ -0.00043 0.00554 0.00137 -0.00015 -0.00599 121 17 P 1S 0.00000 0.00000 0.00000 0.00701 0.06543 122 2S 0.00000 0.00000 0.00000 0.01978 -0.24747 123 2PX -0.15498 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.15498 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.15498 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.25465 0.94196 127 3PX 0.47384 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.47384 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.47384 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 -0.61188 1.50989 131 4PX 1.24806 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 1.24806 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.24806 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00551 0.01366 135 5YY 0.00000 0.00000 0.00000 0.00551 0.01366 136 5ZZ 0.00000 0.00000 0.00000 0.00551 0.01366 137 5XY 0.00000 0.00000 -0.17622 0.00000 0.00000 138 5XZ 0.00000 -0.17622 0.00000 0.00000 0.00000 139 5YZ -0.17622 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.04129 -0.04129 -0.03827 -0.03827 -0.03827 1 1 C 1S 0.00000 0.00000 0.03557 0.03557 0.03557 2 2S 0.00000 0.00000 -0.01331 -0.01331 -0.01331 3 2PX 0.08580 -0.01945 0.03723 0.03723 -0.19319 4 2PY -0.05974 -0.06458 -0.19319 0.03723 0.03723 5 2PZ -0.02606 0.08403 0.03723 -0.19319 0.03723 6 3S 0.00000 0.00000 -0.74417 -0.74417 -0.74417 7 3PX 0.51226 -0.11611 0.26324 0.26324 -0.52779 8 3PY -0.35668 -0.38558 -0.52779 0.26324 0.26324 9 3PZ -0.15558 0.50169 0.26324 -0.52779 0.26324 10 4XX -0.01082 0.00245 0.00863 0.00863 0.00284 11 4YY 0.00754 0.00815 0.00284 0.00863 0.00863 12 4ZZ 0.00329 -0.01060 0.00863 0.00284 0.00863 13 4XY -0.00716 0.02310 -0.00160 -0.00459 -0.00160 14 4XZ -0.01643 -0.01776 -0.00459 -0.00160 -0.00160 15 4YZ 0.02359 -0.00535 -0.00160 -0.00160 -0.00459 16 2 H 1S 0.12200 -0.02765 0.02400 0.02400 -0.00134 17 2S 0.75676 -0.17153 0.53414 0.53414 -0.46339 18 3PX 0.00160 -0.00036 -0.00660 -0.00660 0.00101 19 3PY 0.00168 -0.00267 -0.00228 0.00174 0.00178 20 3PZ 0.00267 0.00168 0.00174 -0.00228 0.00178 21 3 H 1S -0.08495 -0.09183 -0.00134 0.02400 0.02400 22 2S -0.52693 -0.56961 -0.46339 0.53414 0.53414 23 3PX 0.00012 -0.00315 0.00178 0.00174 -0.00228 24 3PY -0.00112 -0.00121 0.00101 -0.00660 -0.00660 25 3PZ -0.00315 -0.00012 0.00178 -0.00228 0.00174 26 4 H 1S -0.03705 0.11949 0.02400 -0.00134 0.02400 27 2S -0.22983 0.74114 0.53414 -0.46339 0.53414 28 3PX 0.00147 0.00279 0.00174 0.00178 -0.00228 29 3PY -0.00279 0.00147 -0.00228 0.00178 0.00174 30 3PZ -0.00049 0.00157 -0.00660 0.00101 -0.00660 31 5 C 1S 0.00000 0.00000 -0.03557 0.03557 -0.03557 32 2S 0.00000 0.00000 0.01331 -0.01331 0.01331 33 2PX -0.08580 0.01945 0.03723 -0.03723 -0.19319 34 2PY 0.05974 0.06458 -0.19319 -0.03723 0.03723 35 2PZ -0.02606 0.08403 -0.03723 -0.19319 -0.03723 36 3S 0.00000 0.00000 0.74417 -0.74417 0.74417 37 3PX -0.51226 0.11611 0.26324 -0.26324 -0.52779 38 3PY 0.35668 0.38558 -0.52779 -0.26324 0.26324 39 3PZ -0.15558 0.50169 -0.26324 -0.52779 -0.26324 40 4XX -0.01082 0.00245 -0.00863 0.00863 -0.00284 41 4YY 0.00754 0.00815 -0.00284 0.00863 -0.00863 42 4ZZ 0.00329 -0.01060 -0.00863 0.00284 -0.00863 43 4XY -0.00716 0.02310 0.00160 -0.00459 0.00160 44 4XZ 0.01643 0.01776 -0.00459 0.00160 -0.00160 45 4YZ -0.02359 0.00535 -0.00160 0.00160 -0.00459 46 6 H 1S -0.08495 -0.09183 0.00134 0.02400 -0.02400 47 2S -0.52693 -0.56961 0.46339 0.53414 -0.53414 48 3PX -0.00012 0.00315 0.00178 -0.00174 -0.00228 49 3PY 0.00112 0.00121 0.00101 0.00660 -0.00660 50 3PZ -0.00315 -0.00012 -0.00178 -0.00228 -0.00174 51 7 H 1S -0.03705 0.11949 -0.02400 -0.00134 -0.02400 52 2S -0.22983 0.74114 -0.53414 -0.46339 -0.53414 53 3PX -0.00147 -0.00279 0.00174 -0.00178 -0.00228 54 3PY 0.00279 -0.00147 -0.00228 -0.00178 0.00174 55 3PZ -0.00049 0.00157 0.00660 0.00101 0.00660 56 8 H 1S 0.12200 -0.02765 -0.02400 0.02400 0.00134 57 2S 0.75676 -0.17153 -0.53414 0.53414 0.46339 58 3PX -0.00160 0.00036 -0.00660 0.00660 0.00101 59 3PY -0.00168 0.00267 -0.00228 -0.00174 0.00178 60 3PZ 0.00267 0.00168 -0.00174 -0.00228 -0.00178 61 9 C 1S 0.00000 0.00000 0.03557 -0.03557 -0.03557 62 2S 0.00000 0.00000 -0.01331 0.01331 0.01331 63 2PX -0.08580 0.01945 -0.03723 0.03723 -0.19319 64 2PY -0.05974 -0.06458 -0.19319 -0.03723 -0.03723 65 2PZ 0.02606 -0.08403 -0.03723 -0.19319 0.03723 66 3S 0.00000 0.00000 -0.74417 0.74417 0.74417 67 3PX -0.51226 0.11611 -0.26324 0.26324 -0.52779 68 3PY -0.35668 -0.38558 -0.52779 -0.26324 -0.26324 69 3PZ 0.15558 -0.50169 -0.26324 -0.52779 0.26324 70 4XX -0.01082 0.00245 0.00863 -0.00863 -0.00284 71 4YY 0.00754 0.00815 0.00284 -0.00863 -0.00863 72 4ZZ 0.00329 -0.01060 0.00863 -0.00284 -0.00863 73 4XY 0.00716 -0.02310 0.00160 -0.00459 -0.00160 74 4XZ -0.01643 -0.01776 -0.00459 0.00160 0.00160 75 4YZ -0.02359 0.00535 0.00160 -0.00160 -0.00459 76 10 H 1S 0.12200 -0.02765 0.02400 -0.02400 0.00134 77 2S 0.75676 -0.17153 0.53414 -0.53414 0.46339 78 3PX -0.00160 0.00036 0.00660 -0.00660 0.00101 79 3PY 0.00168 -0.00267 -0.00228 -0.00174 -0.00178 80 3PZ -0.00267 -0.00168 -0.00174 -0.00228 0.00178 81 11 H 1S -0.08495 -0.09183 -0.00134 -0.02400 -0.02400 82 2S -0.52693 -0.56961 -0.46339 -0.53414 -0.53414 83 3PX -0.00012 0.00315 -0.00178 0.00174 -0.00228 84 3PY -0.00112 -0.00121 0.00101 0.00660 0.00660 85 3PZ 0.00315 0.00012 -0.00178 -0.00228 0.00174 86 12 H 1S -0.03705 0.11949 0.02400 0.00134 -0.02400 87 2S -0.22983 0.74114 0.53414 0.46339 -0.53414 88 3PX -0.00147 -0.00279 -0.00174 0.00178 -0.00228 89 3PY -0.00279 0.00147 -0.00228 -0.00178 -0.00174 90 3PZ 0.00049 -0.00157 0.00660 0.00101 -0.00660 91 13 C 1S 0.00000 0.00000 -0.03557 -0.03557 0.03557 92 2S 0.00000 0.00000 0.01331 0.01331 -0.01331 93 2PX 0.08580 -0.01945 -0.03723 -0.03723 -0.19319 94 2PY 0.05974 0.06458 -0.19319 0.03723 -0.03723 95 2PZ 0.02606 -0.08403 0.03723 -0.19319 -0.03723 96 3S 0.00000 0.00000 0.74417 0.74417 -0.74417 97 3PX 0.51226 -0.11611 -0.26324 -0.26324 -0.52779 98 3PY 0.35668 0.38558 -0.52779 0.26324 -0.26324 99 3PZ 0.15558 -0.50169 0.26324 -0.52779 -0.26324 100 4XX -0.01082 0.00245 -0.00863 -0.00863 0.00284 101 4YY 0.00754 0.00815 -0.00284 -0.00863 0.00863 102 4ZZ 0.00329 -0.01060 -0.00863 -0.00284 0.00863 103 4XY 0.00716 -0.02310 -0.00160 -0.00459 0.00160 104 4XZ 0.01643 0.01776 -0.00459 -0.00160 0.00160 105 4YZ 0.02359 -0.00535 0.00160 0.00160 -0.00459 106 14 H 1S -0.03705 0.11949 -0.02400 0.00134 0.02400 107 2S -0.22983 0.74114 -0.53414 0.46339 0.53414 108 3PX 0.00147 0.00279 -0.00174 -0.00178 -0.00228 109 3PY 0.00279 -0.00147 -0.00228 0.00178 -0.00174 110 3PZ 0.00049 -0.00157 -0.00660 0.00101 0.00660 111 15 H 1S 0.12200 -0.02765 -0.02400 -0.02400 -0.00134 112 2S 0.75676 -0.17153 -0.53414 -0.53414 -0.46339 113 3PX 0.00160 -0.00036 0.00660 0.00660 0.00101 114 3PY -0.00168 0.00267 -0.00228 0.00174 -0.00178 115 3PZ -0.00267 -0.00168 0.00174 -0.00228 -0.00178 116 16 H 1S -0.08495 -0.09183 0.00134 -0.02400 0.02400 117 2S -0.52693 -0.56961 0.46339 -0.53414 0.53414 118 3PX 0.00012 -0.00315 -0.00178 -0.00174 -0.00228 119 3PY 0.00112 0.00121 0.00101 -0.00660 0.00660 120 3PZ 0.00315 0.00012 0.00178 -0.00228 -0.00174 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.01118 124 2PY 0.00000 0.00000 0.01118 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.01118 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.07116 128 3PY 0.00000 0.00000 -0.07116 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.07116 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 1.04361 132 4PY 0.00000 0.00000 1.04361 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 1.04361 0.00000 134 5XX 0.18226 -0.04131 0.00000 0.00000 0.00000 135 5YY -0.12690 -0.13718 0.00000 0.00000 0.00000 136 5ZZ -0.05535 0.17849 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00561 0.00000 138 5XZ 0.00000 0.00000 0.00561 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00561 36 37 38 39 40 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 1 1 C 1S -0.04036 -0.04036 -0.04036 0.00000 0.00000 2 2S 0.07181 0.07181 0.07181 0.00000 0.00000 3 2PX 0.12784 0.03425 0.12784 0.00000 0.16504 4 2PY 0.03425 0.12784 0.12784 0.16504 0.00000 5 2PZ 0.12784 0.12784 0.03425 -0.16504 -0.16504 6 3S 0.64878 0.64878 0.64878 0.00000 0.00000 7 3PX 0.46372 -0.05888 0.46372 0.00000 0.47003 8 3PY -0.05888 0.46372 0.46372 0.47003 0.00000 9 3PZ 0.46372 0.46372 -0.05888 -0.47003 -0.47003 10 4XX 0.00520 -0.01582 0.00520 0.00000 -0.00003 11 4YY -0.01582 0.00520 0.00520 -0.00003 0.00000 12 4ZZ 0.00520 0.00520 -0.01582 0.00003 0.00003 13 4XY 0.00343 0.00343 0.00629 -0.00894 -0.00894 14 4XZ 0.00629 0.00343 0.00343 0.00894 0.00000 15 4YZ 0.00343 0.00629 0.00343 0.00000 0.00894 16 2 H 1S -0.01820 -0.02965 -0.01820 0.00000 0.05684 17 2S -0.38386 -0.88840 -0.38386 0.00000 0.77341 18 3PX 0.00278 0.00845 0.00278 0.00000 -0.00136 19 3PY -0.00422 0.00217 0.00122 0.00566 0.00500 20 3PZ 0.00122 0.00217 -0.00422 -0.00566 0.00137 21 3 H 1S -0.02965 -0.01820 -0.01820 0.05684 0.00000 22 2S -0.88840 -0.38386 -0.38386 0.77341 0.00000 23 3PX 0.00217 -0.00422 0.00122 0.00500 0.00566 24 3PY 0.00845 0.00278 0.00278 -0.00136 0.00000 25 3PZ 0.00217 0.00122 -0.00422 0.00137 -0.00566 26 4 H 1S -0.01820 -0.01820 -0.02965 -0.05684 -0.05684 27 2S -0.38386 -0.38386 -0.88840 -0.77341 -0.77341 28 3PX 0.00122 -0.00422 0.00217 -0.00500 -0.00137 29 3PY -0.00422 0.00122 0.00217 -0.00137 -0.00500 30 3PZ 0.00278 0.00278 0.00845 0.00136 0.00136 31 5 C 1S 0.04036 0.04036 -0.04036 0.00000 0.00000 32 2S -0.07181 -0.07181 0.07181 0.00000 0.00000 33 2PX 0.12784 0.03425 -0.12784 0.00000 0.16504 34 2PY 0.03425 0.12784 -0.12784 0.16504 0.00000 35 2PZ -0.12784 -0.12784 0.03425 0.16504 0.16504 36 3S -0.64878 -0.64878 0.64878 0.00000 0.00000 37 3PX 0.46372 -0.05888 -0.46372 0.00000 0.47003 38 3PY -0.05888 0.46372 -0.46372 0.47003 0.00000 39 3PZ -0.46372 -0.46372 -0.05888 0.47003 0.47003 40 4XX -0.00520 0.01582 0.00520 0.00000 0.00003 41 4YY 0.01582 -0.00520 0.00520 0.00003 0.00000 42 4ZZ -0.00520 -0.00520 -0.01582 -0.00003 -0.00003 43 4XY -0.00343 -0.00343 0.00629 0.00894 0.00894 44 4XZ 0.00629 0.00343 -0.00343 0.00894 0.00000 45 4YZ 0.00343 0.00629 -0.00343 0.00000 0.00894 46 6 H 1S 0.02965 0.01820 -0.01820 -0.05684 0.00000 47 2S 0.88840 0.38386 -0.38386 -0.77341 0.00000 48 3PX 0.00217 -0.00422 -0.00122 0.00500 0.00566 49 3PY 0.00845 0.00278 -0.00278 -0.00136 0.00000 50 3PZ -0.00217 -0.00122 -0.00422 -0.00137 0.00566 51 7 H 1S 0.01820 0.01820 -0.02965 0.05684 0.05684 52 2S 0.38386 0.38386 -0.88840 0.77341 0.77341 53 3PX 0.00122 -0.00422 -0.00217 -0.00500 -0.00137 54 3PY -0.00422 0.00122 -0.00217 -0.00137 -0.00500 55 3PZ -0.00278 -0.00278 0.00845 -0.00136 -0.00136 56 8 H 1S 0.01820 0.02965 -0.01820 0.00000 -0.05684 57 2S 0.38386 0.88840 -0.38386 0.00000 -0.77341 58 3PX 0.00278 0.00845 -0.00278 0.00000 -0.00136 59 3PY -0.00422 0.00217 -0.00122 0.00566 0.00500 60 3PZ -0.00122 -0.00217 -0.00422 0.00566 -0.00137 61 9 C 1S -0.04036 0.04036 0.04036 0.00000 0.00000 62 2S 0.07181 -0.07181 -0.07181 0.00000 0.00000 63 2PX -0.12784 0.03425 0.12784 0.00000 -0.16504 64 2PY 0.03425 -0.12784 -0.12784 -0.16504 0.00000 65 2PZ -0.12784 0.12784 0.03425 -0.16504 0.16504 66 3S 0.64878 -0.64878 -0.64878 0.00000 0.00000 67 3PX -0.46372 -0.05888 0.46372 0.00000 -0.47003 68 3PY -0.05888 -0.46372 -0.46372 -0.47003 0.00000 69 3PZ -0.46372 0.46372 -0.05888 -0.47003 0.47003 70 4XX 0.00520 0.01582 -0.00520 0.00000 -0.00003 71 4YY -0.01582 -0.00520 -0.00520 0.00003 0.00000 72 4ZZ 0.00520 -0.00520 0.01582 -0.00003 0.00003 73 4XY -0.00343 0.00343 0.00629 -0.00894 0.00894 74 4XZ 0.00629 -0.00343 -0.00343 -0.00894 0.00000 75 4YZ -0.00343 0.00629 0.00343 0.00000 -0.00894 76 10 H 1S -0.01820 0.02965 0.01820 0.00000 0.05684 77 2S -0.38386 0.88840 0.38386 0.00000 0.77341 78 3PX -0.00278 0.00845 0.00278 0.00000 0.00136 79 3PY -0.00422 -0.00217 -0.00122 -0.00566 0.00500 80 3PZ -0.00122 0.00217 -0.00422 -0.00566 -0.00137 81 11 H 1S -0.02965 0.01820 0.01820 -0.05684 0.00000 82 2S -0.88840 0.38386 0.38386 -0.77341 0.00000 83 3PX -0.00217 -0.00422 0.00122 0.00500 -0.00566 84 3PY 0.00845 -0.00278 -0.00278 0.00136 0.00000 85 3PZ -0.00217 0.00122 -0.00422 0.00137 0.00566 86 12 H 1S -0.01820 0.01820 0.02965 0.05684 -0.05684 87 2S -0.38386 0.38386 0.88840 0.77341 -0.77341 88 3PX -0.00122 -0.00422 0.00217 -0.00500 0.00137 89 3PY -0.00422 -0.00122 -0.00217 0.00137 -0.00500 90 3PZ -0.00278 0.00278 0.00845 0.00136 -0.00136 91 13 C 1S 0.04036 -0.04036 0.04036 0.00000 0.00000 92 2S -0.07181 0.07181 -0.07181 0.00000 0.00000 93 2PX -0.12784 0.03425 -0.12784 0.00000 -0.16504 94 2PY 0.03425 -0.12784 0.12784 -0.16504 0.00000 95 2PZ 0.12784 -0.12784 0.03425 0.16504 -0.16504 96 3S -0.64878 0.64878 -0.64878 0.00000 0.00000 97 3PX -0.46372 -0.05888 -0.46372 0.00000 -0.47003 98 3PY -0.05888 -0.46372 0.46372 -0.47003 0.00000 99 3PZ 0.46372 -0.46372 -0.05888 0.47003 -0.47003 100 4XX -0.00520 -0.01582 -0.00520 0.00000 0.00003 101 4YY 0.01582 0.00520 -0.00520 -0.00003 0.00000 102 4ZZ -0.00520 0.00520 0.01582 0.00003 -0.00003 103 4XY 0.00343 -0.00343 0.00629 0.00894 -0.00894 104 4XZ 0.00629 -0.00343 0.00343 -0.00894 0.00000 105 4YZ -0.00343 0.00629 -0.00343 0.00000 -0.00894 106 14 H 1S 0.01820 -0.01820 0.02965 -0.05684 0.05684 107 2S 0.38386 -0.38386 0.88840 -0.77341 0.77341 108 3PX -0.00122 -0.00422 -0.00217 -0.00500 0.00137 109 3PY -0.00422 -0.00122 0.00217 0.00137 -0.00500 110 3PZ 0.00278 -0.00278 0.00845 -0.00136 0.00136 111 15 H 1S 0.01820 -0.02965 0.01820 0.00000 -0.05684 112 2S 0.38386 -0.88840 0.38386 0.00000 -0.77341 113 3PX -0.00278 0.00845 -0.00278 0.00000 0.00136 114 3PY -0.00422 -0.00217 0.00122 -0.00566 0.00500 115 3PZ 0.00122 -0.00217 -0.00422 0.00566 0.00137 116 16 H 1S 0.02965 -0.01820 0.01820 0.05684 0.00000 117 2S 0.88840 -0.38386 0.38386 0.77341 0.00000 118 3PX -0.00217 -0.00422 -0.00122 0.00500 -0.00566 119 3PY 0.00845 -0.00278 0.00278 0.00136 0.00000 120 3PZ 0.00217 -0.00122 -0.00422 -0.00137 -0.00566 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.09650 0.00000 0.00000 0.00000 124 2PY -0.09650 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.09650 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.32584 0.00000 0.00000 0.00000 128 3PY 0.32584 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.32584 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 1.05167 0.00000 0.00000 0.00000 132 4PY 1.05167 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.05167 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 -0.08696 0.00000 0.00000 138 5XZ -0.08696 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.08696 0.00000 0.00000 0.00000 41 42 43 44 45 (T1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.02558 0.19725 0.19725 0.19725 0.24759 1 1 C 1S 0.00000 -0.02399 -0.02399 -0.02399 0.00000 2 2S 0.00000 0.07915 0.07915 0.07915 0.00000 3 2PX 0.16504 0.03765 0.03765 0.03204 0.31169 4 2PY -0.16504 0.03204 0.03765 0.03765 -0.06444 5 2PZ 0.00000 0.03765 0.03204 0.03765 -0.24725 6 3S 0.00000 -0.00638 -0.00638 -0.00638 0.00000 7 3PX 0.47003 -0.08272 -0.08272 -0.11205 -0.26583 8 3PY -0.47003 -0.11205 -0.08272 -0.08272 0.05496 9 3PZ 0.00000 -0.08272 -0.11205 -0.08272 0.21087 10 4XX -0.00003 -0.00261 -0.00261 -0.00314 0.01154 11 4YY 0.00003 -0.00314 -0.00261 -0.00261 -0.00239 12 4ZZ 0.00000 -0.00261 -0.00314 -0.00261 -0.00915 13 4XY 0.00000 -0.03235 -0.00983 -0.03235 0.02245 14 4XZ -0.00894 -0.00983 -0.03235 -0.03235 0.00585 15 4YZ 0.00894 -0.03235 -0.03235 -0.00983 -0.02830 16 2 H 1S 0.05684 0.00391 0.00391 0.11309 -0.15806 17 2S 0.77341 -0.30316 -0.30316 -0.04046 0.20437 18 3PX -0.00136 -0.01211 -0.01211 0.00035 -0.01044 19 3PY 0.00137 -0.00466 -0.01459 -0.00042 0.01133 20 3PZ 0.00500 -0.01459 -0.00466 -0.00042 0.01127 21 3 H 1S -0.05684 0.11309 0.00391 0.00391 0.03268 22 2S -0.77341 -0.04046 -0.30316 -0.30316 -0.04225 23 3PX -0.00137 -0.00042 -0.01459 -0.00466 -0.00225 24 3PY 0.00136 0.00035 -0.01211 -0.01211 0.00216 25 3PZ -0.00500 -0.00042 -0.00466 -0.01459 -0.00242 26 4 H 1S 0.00000 0.00391 0.11309 0.00391 0.12538 27 2S 0.00000 -0.30316 -0.04046 -0.30316 -0.16212 28 3PX 0.00566 -0.01459 -0.00042 -0.00466 -0.00891 29 3PY -0.00566 -0.00466 -0.00042 -0.01459 -0.00902 30 3PZ 0.00000 -0.01211 0.00035 -0.01211 0.00828 31 5 C 1S 0.00000 0.02399 -0.02399 0.02399 0.00000 32 2S 0.00000 -0.07915 0.07915 -0.07915 0.00000 33 2PX -0.16504 0.03765 -0.03765 0.03204 -0.31169 34 2PY 0.16504 0.03204 -0.03765 0.03765 0.06444 35 2PZ 0.00000 -0.03765 0.03204 -0.03765 -0.24725 36 3S 0.00000 0.00638 -0.00638 0.00638 0.00000 37 3PX -0.47003 -0.08272 0.08272 -0.11205 0.26583 38 3PY 0.47003 -0.11205 0.08272 -0.08272 -0.05496 39 3PZ 0.00000 0.08272 -0.11205 0.08272 0.21087 40 4XX -0.00003 0.00261 -0.00261 0.00314 0.01154 41 4YY 0.00003 0.00314 -0.00261 0.00261 -0.00239 42 4ZZ 0.00000 0.00261 -0.00314 0.00261 -0.00915 43 4XY 0.00000 0.03235 -0.00983 0.03235 0.02245 44 4XZ 0.00894 -0.00983 0.03235 -0.03235 -0.00585 45 4YZ -0.00894 -0.03235 0.03235 -0.00983 0.02830 46 6 H 1S -0.05684 -0.11309 0.00391 -0.00391 0.03268 47 2S -0.77341 0.04046 -0.30316 0.30316 -0.04225 48 3PX 0.00137 -0.00042 0.01459 -0.00466 0.00225 49 3PY -0.00136 0.00035 0.01211 -0.01211 -0.00216 50 3PZ -0.00500 0.00042 -0.00466 0.01459 -0.00242 51 7 H 1S 0.00000 -0.00391 0.11309 -0.00391 0.12538 52 2S 0.00000 0.30316 -0.04046 0.30316 -0.16212 53 3PX -0.00566 -0.01459 0.00042 -0.00466 0.00891 54 3PY 0.00566 -0.00466 0.00042 -0.01459 0.00902 55 3PZ 0.00000 0.01211 0.00035 0.01211 0.00828 56 8 H 1S 0.05684 -0.00391 0.00391 -0.11309 -0.15806 57 2S 0.77341 0.30316 -0.30316 0.04046 0.20437 58 3PX 0.00136 -0.01211 0.01211 0.00035 0.01044 59 3PY -0.00137 -0.00466 0.01459 -0.00042 -0.01133 60 3PZ 0.00500 0.01459 -0.00466 0.00042 0.01127 61 9 C 1S 0.00000 -0.02399 0.02399 0.02399 0.00000 62 2S 0.00000 0.07915 -0.07915 -0.07915 0.00000 63 2PX 0.16504 -0.03765 0.03765 0.03204 -0.31169 64 2PY 0.16504 0.03204 -0.03765 -0.03765 -0.06444 65 2PZ 0.00000 -0.03765 0.03204 0.03765 0.24725 66 3S 0.00000 -0.00638 0.00638 0.00638 0.00000 67 3PX 0.47003 0.08272 -0.08272 -0.11205 0.26583 68 3PY 0.47003 -0.11205 0.08272 0.08272 0.05496 69 3PZ 0.00000 0.08272 -0.11205 -0.08272 -0.21087 70 4XX 0.00003 -0.00261 0.00261 0.00314 0.01154 71 4YY -0.00003 -0.00314 0.00261 0.00261 -0.00239 72 4ZZ 0.00000 -0.00261 0.00314 0.00261 -0.00915 73 4XY 0.00000 0.03235 -0.00983 -0.03235 -0.02245 74 4XZ 0.00894 -0.00983 0.03235 0.03235 0.00585 75 4YZ 0.00894 0.03235 -0.03235 -0.00983 0.02830 76 10 H 1S -0.05684 0.00391 -0.00391 -0.11309 -0.15806 77 2S -0.77341 -0.30316 0.30316 0.04046 0.20437 78 3PX -0.00136 0.01211 -0.01211 0.00035 0.01044 79 3PY -0.00137 -0.00466 0.01459 0.00042 0.01133 80 3PZ 0.00500 0.01459 -0.00466 -0.00042 -0.01127 81 11 H 1S 0.05684 0.11309 -0.00391 -0.00391 0.03268 82 2S 0.77341 -0.04046 0.30316 0.30316 -0.04225 83 3PX -0.00137 0.00042 -0.01459 -0.00466 0.00225 84 3PY -0.00136 0.00035 0.01211 0.01211 0.00216 85 3PZ -0.00500 0.00042 -0.00466 -0.01459 0.00242 86 12 H 1S 0.00000 0.00391 -0.11309 -0.00391 0.12538 87 2S 0.00000 -0.30316 0.04046 0.30316 -0.16212 88 3PX 0.00566 0.01459 -0.00042 -0.00466 0.00891 89 3PY 0.00566 -0.00466 0.00042 0.01459 -0.00902 90 3PZ 0.00000 0.01211 0.00035 -0.01211 -0.00828 91 13 C 1S 0.00000 0.02399 0.02399 -0.02399 0.00000 92 2S 0.00000 -0.07915 -0.07915 0.07915 0.00000 93 2PX -0.16504 -0.03765 -0.03765 0.03204 0.31169 94 2PY -0.16504 0.03204 0.03765 -0.03765 0.06444 95 2PZ 0.00000 0.03765 0.03204 -0.03765 0.24725 96 3S 0.00000 0.00638 0.00638 -0.00638 0.00000 97 3PX -0.47003 0.08272 0.08272 -0.11205 -0.26583 98 3PY -0.47003 -0.11205 -0.08272 0.08272 -0.05496 99 3PZ 0.00000 -0.08272 -0.11205 0.08272 -0.21087 100 4XX 0.00003 0.00261 0.00261 -0.00314 0.01154 101 4YY -0.00003 0.00314 0.00261 -0.00261 -0.00239 102 4ZZ 0.00000 0.00261 0.00314 -0.00261 -0.00915 103 4XY 0.00000 -0.03235 -0.00983 0.03235 -0.02245 104 4XZ -0.00894 -0.00983 -0.03235 0.03235 -0.00585 105 4YZ -0.00894 0.03235 0.03235 -0.00983 -0.02830 106 14 H 1S 0.00000 -0.00391 -0.11309 0.00391 0.12538 107 2S 0.00000 0.30316 0.04046 -0.30316 -0.16212 108 3PX -0.00566 0.01459 0.00042 -0.00466 -0.00891 109 3PY -0.00566 -0.00466 -0.00042 0.01459 0.00902 110 3PZ 0.00000 -0.01211 0.00035 0.01211 -0.00828 111 15 H 1S -0.05684 -0.00391 -0.00391 0.11309 -0.15806 112 2S -0.77341 0.30316 0.30316 -0.04046 0.20437 113 3PX 0.00136 0.01211 0.01211 0.00035 -0.01044 114 3PY 0.00137 -0.00466 -0.01459 0.00042 -0.01133 115 3PZ 0.00500 -0.01459 -0.00466 0.00042 -0.01127 116 16 H 1S 0.05684 -0.11309 -0.00391 0.00391 0.03268 117 2S 0.77341 0.04046 0.30316 -0.30316 -0.04225 118 3PX 0.00137 0.00042 0.01459 -0.00466 -0.00225 119 3PY 0.00136 0.00035 -0.01211 0.01211 -0.00216 120 3PZ -0.00500 -0.00042 -0.00466 0.01459 0.00242 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.26106 0.00000 124 2PY 0.00000 0.26106 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.26106 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -1.27132 0.00000 128 3PY 0.00000 -1.27132 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -1.27132 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 1.75568 0.00000 132 4PY 0.00000 1.75568 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.75568 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.23997 135 5YY 0.00000 0.00000 0.00000 0.00000 0.04961 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.19036 137 5XY 0.00000 0.00000 -0.12542 0.00000 0.00000 138 5XZ 0.00000 -0.12542 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.12542 0.00000 46 47 48 49 50 (E)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.24759 0.29671 0.43577 0.43577 0.43577 1 1 C 1S 0.00000 0.00751 -0.00671 -0.00671 -0.00671 2 2S 0.00000 -0.04864 0.09613 0.09613 0.09613 3 2PX -0.10555 0.21983 -0.07851 -0.24782 -0.24782 4 2PY 0.32270 0.21983 -0.24782 -0.07851 -0.24782 5 2PZ -0.21716 0.21983 -0.24782 -0.24782 -0.07851 6 3S 0.00000 -0.17531 -0.26454 -0.26454 -0.26454 7 3PX 0.09002 0.10637 0.31339 0.76187 0.76187 8 3PY -0.27522 0.10637 0.76187 0.31339 0.76187 9 3PZ 0.18521 0.10637 0.76187 0.76187 0.31339 10 4XX -0.00391 -0.01027 0.00970 0.00529 0.00529 11 4YY 0.01195 -0.01027 0.00529 0.00970 0.00529 12 4ZZ -0.00804 -0.01027 0.00529 0.00529 0.00970 13 4XY 0.01972 -0.01975 0.01806 0.01806 0.02316 14 4XZ -0.02930 -0.01975 0.01806 0.02316 0.01806 15 4YZ 0.00958 -0.01975 0.02316 0.01806 0.01806 16 2 H 1S 0.05352 0.00152 -0.11313 -0.13303 -0.13303 17 2S -0.06921 -0.31178 -0.20210 -0.36052 -0.36052 18 3PX 0.00354 -0.00368 0.01597 -0.00263 -0.00263 19 3PY -0.00374 -0.00824 0.01876 -0.00359 -0.00858 20 3PZ -0.00391 -0.00824 0.01876 -0.00858 -0.00359 21 3 H 1S -0.16365 0.00152 -0.13303 -0.11313 -0.13303 22 2S 0.21159 -0.31178 -0.36052 -0.20210 -0.36052 23 3PX 0.01172 -0.00824 -0.00359 0.01876 -0.00858 24 3PY -0.01081 -0.00368 -0.00263 0.01597 -0.00263 25 3PZ 0.01168 -0.00824 -0.00858 0.01876 -0.00359 26 4 H 1S 0.11012 0.00152 -0.13303 -0.13303 -0.11313 27 2S -0.14239 -0.31178 -0.36052 -0.36052 -0.20210 28 3PX -0.00794 -0.00824 -0.00359 -0.00858 0.01876 29 3PY -0.00781 -0.00824 -0.00858 -0.00359 0.01876 30 3PZ 0.00727 -0.00368 -0.00263 -0.00263 0.01597 31 5 C 1S 0.00000 0.00751 0.00671 0.00671 -0.00671 32 2S 0.00000 -0.04864 -0.09613 -0.09613 0.09613 33 2PX 0.10555 -0.21983 -0.07851 -0.24782 0.24782 34 2PY -0.32270 -0.21983 -0.24782 -0.07851 0.24782 35 2PZ -0.21716 0.21983 0.24782 0.24782 -0.07851 36 3S 0.00000 -0.17531 0.26454 0.26454 -0.26454 37 3PX -0.09002 -0.10637 0.31339 0.76187 -0.76187 38 3PY 0.27522 -0.10637 0.76187 0.31339 -0.76187 39 3PZ 0.18521 0.10637 -0.76187 -0.76187 0.31339 40 4XX -0.00391 -0.01027 -0.00970 -0.00529 0.00529 41 4YY 0.01195 -0.01027 -0.00529 -0.00970 0.00529 42 4ZZ -0.00804 -0.01027 -0.00529 -0.00529 0.00970 43 4XY 0.01972 -0.01975 -0.01806 -0.01806 0.02316 44 4XZ 0.02930 0.01975 0.01806 0.02316 -0.01806 45 4YZ -0.00958 0.01975 0.02316 0.01806 -0.01806 46 6 H 1S -0.16365 0.00152 0.13303 0.11313 -0.13303 47 2S 0.21159 -0.31178 0.36052 0.20210 -0.36052 48 3PX -0.01172 0.00824 -0.00359 0.01876 0.00858 49 3PY 0.01081 0.00368 -0.00263 0.01597 0.00263 50 3PZ 0.01168 -0.00824 0.00858 -0.01876 -0.00359 51 7 H 1S 0.11012 0.00152 0.13303 0.13303 -0.11313 52 2S -0.14239 -0.31178 0.36052 0.36052 -0.20210 53 3PX 0.00794 0.00824 -0.00359 -0.00858 -0.01876 54 3PY 0.00781 0.00824 -0.00858 -0.00359 -0.01876 55 3PZ 0.00727 -0.00368 0.00263 0.00263 0.01597 56 8 H 1S 0.05352 0.00152 0.11313 0.13303 -0.13303 57 2S -0.06921 -0.31178 0.20210 0.36052 -0.36052 58 3PX -0.00354 0.00368 0.01597 -0.00263 0.00263 59 3PY 0.00374 0.00824 0.01876 -0.00359 0.00858 60 3PZ -0.00391 -0.00824 -0.01876 0.00858 -0.00359 61 9 C 1S 0.00000 0.00751 0.00671 -0.00671 0.00671 62 2S 0.00000 -0.04864 -0.09613 0.09613 -0.09613 63 2PX 0.10555 -0.21983 -0.07851 0.24782 -0.24782 64 2PY 0.32270 0.21983 0.24782 -0.07851 0.24782 65 2PZ 0.21716 -0.21983 -0.24782 0.24782 -0.07851 66 3S 0.00000 -0.17531 0.26454 -0.26454 0.26454 67 3PX -0.09002 -0.10637 0.31339 -0.76187 0.76187 68 3PY -0.27522 0.10637 -0.76187 0.31339 -0.76187 69 3PZ -0.18521 -0.10637 0.76187 -0.76187 0.31339 70 4XX -0.00391 -0.01027 -0.00970 0.00529 -0.00529 71 4YY 0.01195 -0.01027 -0.00529 0.00970 -0.00529 72 4ZZ -0.00804 -0.01027 -0.00529 0.00529 -0.00970 73 4XY -0.01972 0.01975 0.01806 -0.01806 0.02316 74 4XZ -0.02930 -0.01975 -0.01806 0.02316 -0.01806 75 4YZ -0.00958 0.01975 0.02316 -0.01806 0.01806 76 10 H 1S 0.05352 0.00152 0.11313 -0.13303 0.13303 77 2S -0.06921 -0.31178 0.20210 -0.36052 0.36052 78 3PX -0.00354 0.00368 0.01597 0.00263 -0.00263 79 3PY -0.00374 -0.00824 -0.01876 -0.00359 0.00858 80 3PZ 0.00391 0.00824 0.01876 0.00858 -0.00359 81 11 H 1S -0.16365 0.00152 0.13303 -0.11313 0.13303 82 2S 0.21159 -0.31178 0.36052 -0.20210 0.36052 83 3PX -0.01172 0.00824 -0.00359 -0.01876 -0.00858 84 3PY -0.01081 -0.00368 0.00263 0.01597 0.00263 85 3PZ -0.01168 0.00824 -0.00858 -0.01876 -0.00359 86 12 H 1S 0.11012 0.00152 0.13303 -0.13303 0.11313 87 2S -0.14239 -0.31178 0.36052 -0.36052 0.20210 88 3PX 0.00794 0.00824 -0.00359 0.00858 0.01876 89 3PY -0.00781 -0.00824 0.00858 -0.00359 -0.01876 90 3PZ -0.00727 0.00368 -0.00263 0.00263 0.01597 91 13 C 1S 0.00000 0.00751 -0.00671 0.00671 0.00671 92 2S 0.00000 -0.04864 0.09613 -0.09613 -0.09613 93 2PX -0.10555 0.21983 -0.07851 0.24782 0.24782 94 2PY -0.32270 -0.21983 0.24782 -0.07851 -0.24782 95 2PZ 0.21716 -0.21983 0.24782 -0.24782 -0.07851 96 3S 0.00000 -0.17531 -0.26454 0.26454 0.26454 97 3PX 0.09002 0.10637 0.31339 -0.76187 -0.76187 98 3PY 0.27522 -0.10637 -0.76187 0.31339 0.76187 99 3PZ -0.18521 -0.10637 -0.76187 0.76187 0.31339 100 4XX -0.00391 -0.01027 0.00970 -0.00529 -0.00529 101 4YY 0.01195 -0.01027 0.00529 -0.00970 -0.00529 102 4ZZ -0.00804 -0.01027 0.00529 -0.00529 -0.00970 103 4XY -0.01972 0.01975 -0.01806 0.01806 0.02316 104 4XZ 0.02930 0.01975 -0.01806 0.02316 0.01806 105 4YZ 0.00958 -0.01975 0.02316 -0.01806 -0.01806 106 14 H 1S 0.11012 0.00152 -0.13303 0.13303 0.11313 107 2S -0.14239 -0.31178 -0.36052 0.36052 0.20210 108 3PX -0.00794 -0.00824 -0.00359 0.00858 -0.01876 109 3PY 0.00781 0.00824 0.00858 -0.00359 0.01876 110 3PZ -0.00727 0.00368 0.00263 -0.00263 0.01597 111 15 H 1S 0.05352 0.00152 -0.11313 0.13303 0.13303 112 2S -0.06921 -0.31178 -0.20210 0.36052 0.36052 113 3PX 0.00354 -0.00368 0.01597 0.00263 0.00263 114 3PY 0.00374 0.00824 -0.01876 -0.00359 -0.00858 115 3PZ 0.00391 0.00824 -0.01876 -0.00858 -0.00359 116 16 H 1S -0.16365 0.00152 -0.13303 0.11313 0.13303 117 2S 0.21159 -0.31178 -0.36052 0.20210 0.36052 118 3PX 0.01172 -0.00824 -0.00359 -0.01876 0.00858 119 3PY 0.01081 0.00368 0.00263 0.01597 -0.00263 120 3PZ -0.01168 0.00824 0.00858 0.01876 -0.00359 121 17 P 1S 0.00000 -0.03602 0.00000 0.00000 0.00000 122 2S 0.00000 -0.17815 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.12516 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.12516 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.12516 126 3S 0.00000 -1.55637 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.43696 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.43696 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.43696 130 4S 0.00000 3.67589 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 2.65047 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 2.65047 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 2.65047 134 5XX 0.08126 -0.07660 0.00000 0.00000 0.00000 135 5YY -0.24845 -0.07660 0.00000 0.00000 0.00000 136 5ZZ 0.16719 -0.07660 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.39736 138 5XZ 0.00000 0.00000 0.00000 0.39736 0.00000 139 5YZ 0.00000 0.00000 0.39736 0.00000 0.00000 51 52 53 54 55 (T2)--V (T2)--V (T2)--V (A1)--V (E)--V Eigenvalues -- 0.46734 0.46734 0.46734 0.47401 0.56968 1 1 C 1S 0.01576 0.01576 0.01576 -0.00325 0.00000 2 2S 0.08233 0.08233 0.08233 0.04327 0.00000 3 2PX -0.19902 0.33841 -0.19902 -0.18345 0.13069 4 2PY 0.33841 -0.19902 -0.19902 -0.18345 -0.08150 5 2PZ -0.19902 -0.19902 0.33841 -0.18345 -0.04919 6 3S -0.59159 -0.59159 -0.59159 -0.46558 0.00000 7 3PX 0.56246 -0.88863 0.56246 0.90701 -0.52184 8 3PY -0.88863 0.56246 0.56246 0.90701 0.32541 9 3PZ 0.56246 0.56246 -0.88863 0.90701 0.19643 10 4XX 0.03823 -0.04023 0.03823 -0.00102 -0.09602 11 4YY -0.04023 0.03823 0.03823 -0.00102 0.05988 12 4ZZ 0.03823 0.03823 -0.04023 -0.00102 0.03614 13 4XY -0.01176 -0.01176 -0.02841 0.01100 -0.00861 14 4XZ -0.02841 -0.01176 -0.01176 0.01100 -0.01426 15 4YZ -0.01176 -0.02841 -0.01176 0.01100 0.02286 16 2 H 1S 0.15966 -0.04102 0.15966 -0.15838 -0.03666 17 2S 0.09143 -0.40621 0.09143 -0.48421 -0.44634 18 3PX -0.01177 -0.01503 -0.01177 -0.00274 -0.00221 19 3PY -0.02915 0.02732 -0.00010 -0.00273 0.01395 20 3PZ -0.00010 0.02732 -0.02915 -0.00273 0.00643 21 3 H 1S -0.04102 0.15966 0.15966 -0.15838 0.02286 22 2S -0.40621 0.09143 0.09143 -0.48421 0.27833 23 3PX 0.02732 -0.02915 -0.00010 -0.00273 -0.02728 24 3PY -0.01503 -0.01177 -0.01177 -0.00274 0.00138 25 3PZ 0.02732 -0.00010 -0.02915 -0.00273 0.01458 26 4 H 1S 0.15966 0.15966 -0.04102 -0.15838 0.01380 27 2S 0.09143 0.09143 -0.40621 -0.48421 0.16801 28 3PX -0.00010 -0.02915 0.02732 -0.00273 -0.02852 29 3PY -0.02915 -0.00010 0.02732 -0.00273 0.02085 30 3PZ -0.01177 -0.01177 -0.01503 -0.00274 0.00083 31 5 C 1S -0.01576 -0.01576 0.01576 -0.00325 0.00000 32 2S -0.08233 -0.08233 0.08233 0.04327 0.00000 33 2PX -0.19902 0.33841 0.19902 0.18345 -0.13069 34 2PY 0.33841 -0.19902 0.19902 0.18345 0.08150 35 2PZ 0.19902 0.19902 0.33841 -0.18345 -0.04919 36 3S 0.59159 0.59159 -0.59159 -0.46558 0.00000 37 3PX 0.56246 -0.88863 -0.56246 -0.90701 0.52184 38 3PY -0.88863 0.56246 -0.56246 -0.90701 -0.32541 39 3PZ -0.56246 -0.56246 -0.88863 0.90701 0.19643 40 4XX -0.03823 0.04023 0.03823 -0.00102 -0.09602 41 4YY 0.04023 -0.03823 0.03823 -0.00102 0.05988 42 4ZZ -0.03823 -0.03823 -0.04023 -0.00102 0.03614 43 4XY 0.01176 0.01176 -0.02841 0.01100 -0.00861 44 4XZ -0.02841 -0.01176 0.01176 -0.01100 0.01426 45 4YZ -0.01176 -0.02841 0.01176 -0.01100 -0.02286 46 6 H 1S 0.04102 -0.15966 0.15966 -0.15838 0.02286 47 2S 0.40621 -0.09143 0.09143 -0.48421 0.27833 48 3PX 0.02732 -0.02915 0.00010 0.00273 0.02728 49 3PY -0.01503 -0.01177 0.01177 0.00274 -0.00138 50 3PZ -0.02732 0.00010 -0.02915 -0.00273 0.01458 51 7 H 1S -0.15966 -0.15966 -0.04102 -0.15838 0.01380 52 2S -0.09143 -0.09143 -0.40621 -0.48421 0.16801 53 3PX -0.00010 -0.02915 -0.02732 0.00273 0.02852 54 3PY -0.02915 -0.00010 -0.02732 0.00273 -0.02085 55 3PZ 0.01177 0.01177 -0.01503 -0.00274 0.00083 56 8 H 1S -0.15966 0.04102 0.15966 -0.15838 -0.03666 57 2S -0.09143 0.40621 0.09143 -0.48421 -0.44634 58 3PX -0.01177 -0.01503 0.01177 0.00274 0.00221 59 3PY -0.02915 0.02732 0.00010 0.00273 -0.01395 60 3PZ 0.00010 -0.02732 -0.02915 -0.00273 0.00643 61 9 C 1S 0.01576 -0.01576 -0.01576 -0.00325 0.00000 62 2S 0.08233 -0.08233 -0.08233 0.04327 0.00000 63 2PX 0.19902 0.33841 -0.19902 0.18345 -0.13069 64 2PY 0.33841 0.19902 0.19902 -0.18345 -0.08150 65 2PZ 0.19902 -0.19902 0.33841 0.18345 0.04919 66 3S -0.59159 0.59159 0.59159 -0.46558 0.00000 67 3PX -0.56246 -0.88863 0.56246 -0.90701 0.52184 68 3PY -0.88863 -0.56246 -0.56246 0.90701 0.32541 69 3PZ -0.56246 0.56246 -0.88863 -0.90701 -0.19643 70 4XX 0.03823 0.04023 -0.03823 -0.00102 -0.09602 71 4YY -0.04023 -0.03823 -0.03823 -0.00102 0.05988 72 4ZZ 0.03823 -0.03823 0.04023 -0.00102 0.03614 73 4XY 0.01176 -0.01176 -0.02841 -0.01100 0.00861 74 4XZ -0.02841 0.01176 0.01176 0.01100 -0.01426 75 4YZ 0.01176 -0.02841 -0.01176 -0.01100 -0.02286 76 10 H 1S 0.15966 0.04102 -0.15966 -0.15838 -0.03666 77 2S 0.09143 0.40621 -0.09143 -0.48421 -0.44634 78 3PX 0.01177 -0.01503 -0.01177 0.00274 0.00221 79 3PY -0.02915 -0.02732 0.00010 -0.00273 0.01395 80 3PZ 0.00010 0.02732 -0.02915 0.00273 -0.00643 81 11 H 1S -0.04102 -0.15966 -0.15966 -0.15838 0.02286 82 2S -0.40621 -0.09143 -0.09143 -0.48421 0.27833 83 3PX -0.02732 -0.02915 -0.00010 0.00273 0.02728 84 3PY -0.01503 0.01177 0.01177 -0.00274 0.00138 85 3PZ -0.02732 -0.00010 -0.02915 0.00273 -0.01458 86 12 H 1S 0.15966 -0.15966 0.04102 -0.15838 0.01380 87 2S 0.09143 -0.09143 0.40621 -0.48421 0.16801 88 3PX 0.00010 -0.02915 0.02732 0.00273 0.02852 89 3PY -0.02915 0.00010 -0.02732 -0.00273 0.02085 90 3PZ 0.01177 -0.01177 -0.01503 0.00274 -0.00083 91 13 C 1S -0.01576 0.01576 -0.01576 -0.00325 0.00000 92 2S -0.08233 0.08233 -0.08233 0.04327 0.00000 93 2PX 0.19902 0.33841 0.19902 -0.18345 0.13069 94 2PY 0.33841 0.19902 -0.19902 0.18345 0.08150 95 2PZ -0.19902 0.19902 0.33841 0.18345 0.04919 96 3S 0.59159 -0.59159 0.59159 -0.46558 0.00000 97 3PX -0.56246 -0.88863 -0.56246 0.90701 -0.52184 98 3PY -0.88863 -0.56246 0.56246 -0.90701 -0.32541 99 3PZ 0.56246 -0.56246 -0.88863 -0.90701 -0.19643 100 4XX -0.03823 -0.04023 -0.03823 -0.00102 -0.09602 101 4YY 0.04023 0.03823 -0.03823 -0.00102 0.05988 102 4ZZ -0.03823 0.03823 0.04023 -0.00102 0.03614 103 4XY -0.01176 0.01176 -0.02841 -0.01100 0.00861 104 4XZ -0.02841 0.01176 -0.01176 -0.01100 0.01426 105 4YZ 0.01176 -0.02841 0.01176 0.01100 0.02286 106 14 H 1S -0.15966 0.15966 0.04102 -0.15838 0.01380 107 2S -0.09143 0.09143 0.40621 -0.48421 0.16801 108 3PX 0.00010 -0.02915 -0.02732 -0.00273 -0.02852 109 3PY -0.02915 0.00010 0.02732 0.00273 -0.02085 110 3PZ -0.01177 0.01177 -0.01503 0.00274 -0.00083 111 15 H 1S -0.15966 -0.04102 -0.15966 -0.15838 -0.03666 112 2S -0.09143 -0.40621 -0.09143 -0.48421 -0.44634 113 3PX 0.01177 -0.01503 0.01177 -0.00274 -0.00221 114 3PY -0.02915 -0.02732 -0.00010 0.00273 -0.01395 115 3PZ -0.00010 -0.02732 -0.02915 0.00273 -0.00643 116 16 H 1S 0.04102 0.15966 -0.15966 -0.15838 0.02286 117 2S 0.40621 0.09143 -0.09143 -0.48421 0.27833 118 3PX -0.02732 -0.02915 0.00010 -0.00273 -0.02728 119 3PY -0.01503 0.01177 -0.01177 0.00274 -0.00138 120 3PZ 0.02732 0.00010 -0.02915 0.00273 -0.01458 121 17 P 1S 0.00000 0.00000 0.00000 -0.04921 0.00000 122 2S 0.00000 0.00000 0.00000 -0.07939 0.00000 123 2PX 0.00000 -0.00740 0.00000 0.00000 0.00000 124 2PY -0.00740 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.00740 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 -1.71931 0.00000 127 3PX 0.00000 0.00639 0.00000 0.00000 0.00000 128 3PY 0.00639 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00639 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 6.73313 0.00000 131 4PX 0.00000 1.85691 0.00000 0.00000 0.00000 132 4PY 1.85691 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 1.85691 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.05543 0.91843 135 5YY 0.00000 0.00000 0.00000 0.05543 -0.57272 136 5ZZ 0.00000 0.00000 0.00000 0.05543 -0.34571 137 5XY 0.00000 0.00000 -0.21567 0.00000 0.00000 138 5XZ -0.21567 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 -0.21567 0.00000 0.00000 0.00000 56 57 58 59 60 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 0.56968 0.57694 0.57694 0.57694 0.68547 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00133 2 2S 0.00000 0.00000 0.00000 0.00000 -0.12649 3 2PX -0.01865 0.00000 -0.22504 -0.22504 0.06811 4 2PY -0.10386 -0.22504 0.00000 0.22504 -0.26576 5 2PZ 0.12251 0.22504 0.22504 0.00000 0.06811 6 3S 0.00000 0.00000 0.00000 0.00000 0.19158 7 3PX 0.07447 0.00000 0.64549 0.64549 0.07760 8 3PY 0.41469 0.64549 0.00000 -0.64549 0.36003 9 3PZ -0.48916 -0.64549 -0.64549 0.00000 0.07760 10 4XX 0.01370 0.00000 0.02737 0.02737 0.01649 11 4YY 0.07630 0.02737 0.00000 -0.02737 -0.04248 12 4ZZ -0.09001 -0.02737 -0.02737 0.00000 0.01649 13 4XY 0.02143 -0.05557 -0.05557 0.00000 0.04306 14 4XZ -0.01817 0.05557 0.00000 -0.05557 -0.11402 15 4YZ -0.00326 0.00000 0.05557 0.05557 0.04306 16 2 H 1S 0.00523 0.00000 0.27064 0.27064 0.20626 17 2S 0.06370 0.00000 0.14146 0.14146 -0.56460 18 3PX 0.00032 0.00000 0.00987 0.00987 -0.02294 19 3PY 0.02488 0.03063 0.00929 -0.02584 -0.01638 20 3PZ -0.02779 -0.03063 -0.02584 0.00929 0.03541 21 3 H 1S 0.02913 0.27064 0.00000 -0.27064 -0.43262 22 2S 0.35470 0.14146 0.00000 -0.14146 0.51958 23 3PX 0.00833 0.00929 0.03063 0.02584 -0.01854 24 3PY 0.00175 0.00987 0.00000 -0.00987 0.02405 25 3PZ -0.02452 -0.02584 -0.03063 -0.00929 -0.01854 26 4 H 1S -0.03436 -0.27064 -0.27064 0.00000 0.20626 27 2S -0.41839 -0.14146 -0.14146 0.00000 -0.56460 28 3PX -0.00036 -0.00929 0.02584 0.03063 0.03541 29 3PY 0.01947 0.02584 -0.00929 -0.03063 -0.01638 30 3PZ -0.00207 -0.00987 -0.00987 0.00000 -0.02294 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00133 32 2S 0.00000 0.00000 0.00000 0.00000 0.12649 33 2PX 0.01865 0.00000 -0.22504 0.22504 0.06811 34 2PY 0.10386 -0.22504 0.00000 -0.22504 -0.26576 35 2PZ 0.12251 -0.22504 -0.22504 0.00000 -0.06811 36 3S 0.00000 0.00000 0.00000 0.00000 -0.19158 37 3PX -0.07447 0.00000 0.64549 -0.64549 0.07760 38 3PY -0.41469 0.64549 0.00000 0.64549 0.36003 39 3PZ -0.48916 0.64549 0.64549 0.00000 -0.07760 40 4XX 0.01370 0.00000 -0.02737 0.02737 -0.01649 41 4YY 0.07630 -0.02737 0.00000 -0.02737 0.04248 42 4ZZ -0.09001 0.02737 0.02737 0.00000 -0.01649 43 4XY 0.02143 0.05557 0.05557 0.00000 -0.04306 44 4XZ 0.01817 0.05557 0.00000 0.05557 -0.11402 45 4YZ 0.00326 0.00000 0.05557 -0.05557 0.04306 46 6 H 1S 0.02913 -0.27064 0.00000 -0.27064 0.43262 47 2S 0.35470 -0.14146 0.00000 -0.14146 -0.51958 48 3PX -0.00833 0.00929 0.03063 -0.02584 -0.01854 49 3PY -0.00175 0.00987 0.00000 0.00987 0.02405 50 3PZ -0.02452 0.02584 0.03063 -0.00929 0.01854 51 7 H 1S -0.03436 0.27064 0.27064 0.00000 -0.20626 52 2S -0.41839 0.14146 0.14146 0.00000 0.56460 53 3PX 0.00036 -0.00929 0.02584 -0.03063 0.03541 54 3PY -0.01947 0.02584 -0.00929 0.03063 -0.01638 55 3PZ -0.00207 0.00987 0.00987 0.00000 0.02294 56 8 H 1S 0.00523 0.00000 -0.27064 0.27064 -0.20626 57 2S 0.06370 0.00000 -0.14146 0.14146 0.56460 58 3PX -0.00032 0.00000 0.00987 -0.00987 -0.02294 59 3PY -0.02488 0.03063 0.00929 0.02584 -0.01638 60 3PZ -0.02779 0.03063 0.02584 0.00929 -0.03541 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00133 62 2S 0.00000 0.00000 0.00000 0.00000 -0.12649 63 2PX 0.01865 0.00000 0.22504 -0.22504 -0.06811 64 2PY -0.10386 0.22504 0.00000 -0.22504 -0.26576 65 2PZ -0.12251 0.22504 -0.22504 0.00000 -0.06811 66 3S 0.00000 0.00000 0.00000 0.00000 0.19158 67 3PX -0.07447 0.00000 -0.64549 0.64549 -0.07760 68 3PY 0.41469 -0.64549 0.00000 0.64549 0.36003 69 3PZ 0.48916 -0.64549 0.64549 0.00000 -0.07760 70 4XX 0.01370 0.00000 0.02737 -0.02737 0.01649 71 4YY 0.07630 -0.02737 0.00000 0.02737 -0.04248 72 4ZZ -0.09001 0.02737 -0.02737 0.00000 0.01649 73 4XY -0.02143 -0.05557 0.05557 0.00000 -0.04306 74 4XZ -0.01817 -0.05557 0.00000 0.05557 -0.11402 75 4YZ 0.00326 0.00000 -0.05557 0.05557 -0.04306 76 10 H 1S 0.00523 0.00000 0.27064 -0.27064 0.20626 77 2S 0.06370 0.00000 0.14146 -0.14146 -0.56460 78 3PX -0.00032 0.00000 -0.00987 0.00987 0.02294 79 3PY 0.02488 -0.03063 0.00929 0.02584 -0.01638 80 3PZ 0.02779 -0.03063 0.02584 0.00929 -0.03541 81 11 H 1S 0.02913 -0.27064 0.00000 0.27064 -0.43262 82 2S 0.35470 -0.14146 0.00000 0.14146 0.51958 83 3PX -0.00833 0.00929 -0.03063 0.02584 0.01854 84 3PY 0.00175 -0.00987 0.00000 0.00987 0.02405 85 3PZ 0.02452 -0.02584 0.03063 -0.00929 0.01854 86 12 H 1S -0.03436 0.27064 -0.27064 0.00000 0.20626 87 2S -0.41839 0.14146 -0.14146 0.00000 -0.56460 88 3PX 0.00036 -0.00929 -0.02584 0.03063 -0.03541 89 3PY 0.01947 -0.02584 -0.00929 0.03063 -0.01638 90 3PZ 0.00207 -0.00987 0.00987 0.00000 0.02294 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00133 92 2S 0.00000 0.00000 0.00000 0.00000 0.12649 93 2PX -0.01865 0.00000 0.22504 0.22504 -0.06811 94 2PY 0.10386 0.22504 0.00000 0.22504 -0.26576 95 2PZ -0.12251 -0.22504 0.22504 0.00000 0.06811 96 3S 0.00000 0.00000 0.00000 0.00000 -0.19158 97 3PX 0.07447 0.00000 -0.64549 -0.64549 -0.07760 98 3PY -0.41469 -0.64549 0.00000 -0.64549 0.36003 99 3PZ 0.48916 0.64549 -0.64549 0.00000 0.07760 100 4XX 0.01370 0.00000 -0.02737 -0.02737 -0.01649 101 4YY 0.07630 0.02737 0.00000 0.02737 0.04248 102 4ZZ -0.09001 -0.02737 0.02737 0.00000 -0.01649 103 4XY -0.02143 0.05557 -0.05557 0.00000 0.04306 104 4XZ 0.01817 -0.05557 0.00000 -0.05557 -0.11402 105 4YZ -0.00326 0.00000 -0.05557 -0.05557 -0.04306 106 14 H 1S -0.03436 -0.27064 0.27064 0.00000 -0.20626 107 2S -0.41839 -0.14146 0.14146 0.00000 0.56460 108 3PX -0.00036 -0.00929 -0.02584 -0.03063 -0.03541 109 3PY -0.01947 -0.02584 -0.00929 -0.03063 -0.01638 110 3PZ 0.00207 0.00987 -0.00987 0.00000 -0.02294 111 15 H 1S 0.00523 0.00000 -0.27064 -0.27064 -0.20626 112 2S 0.06370 0.00000 -0.14146 -0.14146 0.56460 113 3PX 0.00032 0.00000 -0.00987 -0.00987 0.02294 114 3PY -0.02488 -0.03063 0.00929 -0.02584 -0.01638 115 3PZ 0.02779 0.03063 -0.02584 0.00929 0.03541 116 16 H 1S 0.02913 0.27064 0.00000 0.27064 0.43262 117 2S 0.35470 0.14146 0.00000 0.14146 -0.51958 118 3PX 0.00833 0.00929 -0.03063 -0.02584 0.01854 119 3PY -0.00175 -0.00987 0.00000 -0.00987 0.02405 120 3PZ 0.02452 0.02584 -0.03063 -0.00929 -0.01854 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.04306 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.29306 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 1.15276 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.13107 0.00000 0.00000 0.00000 0.00000 135 5YY -0.72985 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.86092 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 -0.09100 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.68547 0.68547 0.69737 0.69737 0.69737 1 1 C 1S -0.00133 -0.00133 0.00000 0.00000 0.00000 2 2S -0.12649 -0.12649 0.00000 0.00000 0.00000 3 2PX -0.26576 0.06811 0.00000 -0.32145 -0.32145 4 2PY 0.06811 0.06811 -0.32145 0.32145 0.00000 5 2PZ 0.06811 -0.26576 0.32145 0.00000 0.32145 6 3S 0.19158 0.19158 0.00000 0.00000 0.00000 7 3PX 0.36003 0.07760 0.00000 0.70658 0.70658 8 3PY 0.07760 0.07760 0.70658 -0.70658 0.00000 9 3PZ 0.07760 0.36003 -0.70658 0.00000 -0.70658 10 4XX -0.04248 0.01649 0.00000 0.02160 0.02160 11 4YY 0.01649 0.01649 0.02160 -0.02160 0.00000 12 4ZZ 0.01649 -0.04248 -0.02160 0.00000 -0.02160 13 4XY 0.04306 -0.11402 0.08541 0.00000 0.08541 14 4XZ 0.04306 0.04306 -0.08541 0.08541 0.00000 15 4YZ -0.11402 0.04306 0.00000 -0.08541 -0.08541 16 2 H 1S -0.43262 0.20626 0.00000 -0.29269 -0.29269 17 2S 0.51958 -0.56460 0.00000 0.89731 0.89731 18 3PX 0.02405 -0.02294 0.00000 0.02028 0.02028 19 3PY -0.01854 0.03541 -0.00506 -0.02493 -0.03440 20 3PZ -0.01854 -0.01638 0.00506 -0.03440 -0.02493 21 3 H 1S 0.20626 0.20626 -0.29269 0.29269 0.00000 22 2S -0.56460 -0.56460 0.89731 -0.89731 0.00000 23 3PX -0.01638 0.03541 -0.03440 0.02493 -0.00506 24 3PY -0.02294 -0.02294 0.02028 -0.02028 0.00000 25 3PZ 0.03541 -0.01638 -0.02493 0.03440 0.00506 26 4 H 1S 0.20626 -0.43262 0.29269 0.00000 0.29269 27 2S -0.56460 0.51958 -0.89731 0.00000 -0.89731 28 3PX -0.01638 -0.01854 0.03440 -0.00506 0.02493 29 3PY 0.03541 -0.01854 0.02493 0.00506 0.03440 30 3PZ -0.02294 0.02405 -0.02028 0.00000 -0.02028 31 5 C 1S 0.00133 -0.00133 0.00000 0.00000 0.00000 32 2S 0.12649 -0.12649 0.00000 0.00000 0.00000 33 2PX -0.26576 -0.06811 0.00000 0.32145 -0.32145 34 2PY 0.06811 -0.06811 -0.32145 -0.32145 0.00000 35 2PZ -0.06811 -0.26576 -0.32145 0.00000 -0.32145 36 3S -0.19158 0.19158 0.00000 0.00000 0.00000 37 3PX 0.36003 -0.07760 0.00000 -0.70658 0.70658 38 3PY 0.07760 -0.07760 0.70658 0.70658 0.00000 39 3PZ -0.07760 0.36003 0.70658 0.00000 0.70658 40 4XX 0.04248 0.01649 0.00000 0.02160 -0.02160 41 4YY -0.01649 0.01649 -0.02160 -0.02160 0.00000 42 4ZZ -0.01649 -0.04248 0.02160 0.00000 0.02160 43 4XY -0.04306 -0.11402 -0.08541 0.00000 -0.08541 44 4XZ 0.04306 -0.04306 -0.08541 -0.08541 0.00000 45 4YZ -0.11402 -0.04306 0.00000 0.08541 -0.08541 46 6 H 1S -0.20626 0.20626 0.29269 0.29269 0.00000 47 2S 0.56460 -0.56460 -0.89731 -0.89731 0.00000 48 3PX -0.01638 -0.03541 -0.03440 -0.02493 -0.00506 49 3PY -0.02294 0.02294 0.02028 0.02028 0.00000 50 3PZ -0.03541 -0.01638 0.02493 0.03440 -0.00506 51 7 H 1S -0.20626 -0.43262 -0.29269 0.00000 -0.29269 52 2S 0.56460 0.51958 0.89731 0.00000 0.89731 53 3PX -0.01638 0.01854 0.03440 0.00506 0.02493 54 3PY 0.03541 0.01854 0.02493 -0.00506 0.03440 55 3PZ 0.02294 0.02405 0.02028 0.00000 0.02028 56 8 H 1S 0.43262 0.20626 0.00000 -0.29269 0.29269 57 2S -0.51958 -0.56460 0.00000 0.89731 -0.89731 58 3PX 0.02405 0.02294 0.00000 -0.02028 0.02028 59 3PY -0.01854 -0.03541 -0.00506 0.02493 -0.03440 60 3PZ 0.01854 -0.01638 -0.00506 -0.03440 0.02493 61 9 C 1S 0.00133 0.00133 0.00000 0.00000 0.00000 62 2S 0.12649 0.12649 0.00000 0.00000 0.00000 63 2PX -0.26576 0.06811 0.00000 -0.32145 0.32145 64 2PY -0.06811 -0.06811 0.32145 -0.32145 0.00000 65 2PZ 0.06811 -0.26576 0.32145 0.00000 -0.32145 66 3S -0.19158 -0.19158 0.00000 0.00000 0.00000 67 3PX 0.36003 0.07760 0.00000 0.70658 -0.70658 68 3PY -0.07760 -0.07760 -0.70658 0.70658 0.00000 69 3PZ 0.07760 0.36003 -0.70658 0.00000 0.70658 70 4XX 0.04248 -0.01649 0.00000 -0.02160 0.02160 71 4YY -0.01649 -0.01649 -0.02160 0.02160 0.00000 72 4ZZ -0.01649 0.04248 0.02160 0.00000 -0.02160 73 4XY 0.04306 -0.11402 0.08541 0.00000 -0.08541 74 4XZ -0.04306 -0.04306 0.08541 -0.08541 0.00000 75 4YZ -0.11402 0.04306 0.00000 -0.08541 0.08541 76 10 H 1S 0.43262 -0.20626 0.00000 0.29269 -0.29269 77 2S -0.51958 0.56460 0.00000 -0.89731 0.89731 78 3PX 0.02405 -0.02294 0.00000 0.02028 -0.02028 79 3PY 0.01854 -0.03541 0.00506 0.02493 -0.03440 80 3PZ -0.01854 -0.01638 0.00506 -0.03440 0.02493 81 11 H 1S -0.20626 -0.20626 0.29269 -0.29269 0.00000 82 2S 0.56460 0.56460 -0.89731 0.89731 0.00000 83 3PX -0.01638 0.03541 -0.03440 0.02493 0.00506 84 3PY 0.02294 0.02294 -0.02028 0.02028 0.00000 85 3PZ 0.03541 -0.01638 -0.02493 0.03440 -0.00506 86 12 H 1S -0.20626 0.43262 -0.29269 0.00000 0.29269 87 2S 0.56460 -0.51958 0.89731 0.00000 -0.89731 88 3PX -0.01638 -0.01854 0.03440 -0.00506 -0.02493 89 3PY -0.03541 0.01854 -0.02493 -0.00506 0.03440 90 3PZ -0.02294 0.02405 -0.02028 0.00000 0.02028 91 13 C 1S -0.00133 0.00133 0.00000 0.00000 0.00000 92 2S -0.12649 0.12649 0.00000 0.00000 0.00000 93 2PX -0.26576 -0.06811 0.00000 0.32145 0.32145 94 2PY -0.06811 0.06811 0.32145 0.32145 0.00000 95 2PZ -0.06811 -0.26576 -0.32145 0.00000 0.32145 96 3S 0.19158 -0.19158 0.00000 0.00000 0.00000 97 3PX 0.36003 -0.07760 0.00000 -0.70658 -0.70658 98 3PY -0.07760 0.07760 -0.70658 -0.70658 0.00000 99 3PZ -0.07760 0.36003 0.70658 0.00000 -0.70658 100 4XX -0.04248 -0.01649 0.00000 -0.02160 -0.02160 101 4YY 0.01649 -0.01649 0.02160 0.02160 0.00000 102 4ZZ 0.01649 0.04248 -0.02160 0.00000 0.02160 103 4XY -0.04306 -0.11402 -0.08541 0.00000 0.08541 104 4XZ -0.04306 0.04306 0.08541 0.08541 0.00000 105 4YZ -0.11402 -0.04306 0.00000 0.08541 0.08541 106 14 H 1S 0.20626 0.43262 0.29269 0.00000 -0.29269 107 2S -0.56460 -0.51958 -0.89731 0.00000 0.89731 108 3PX -0.01638 0.01854 0.03440 0.00506 -0.02493 109 3PY -0.03541 -0.01854 -0.02493 0.00506 0.03440 110 3PZ 0.02294 0.02405 0.02028 0.00000 -0.02028 111 15 H 1S -0.43262 -0.20626 0.00000 0.29269 0.29269 112 2S 0.51958 0.56460 0.00000 -0.89731 -0.89731 113 3PX 0.02405 0.02294 0.00000 -0.02028 -0.02028 114 3PY 0.01854 0.03541 0.00506 -0.02493 -0.03440 115 3PZ 0.01854 -0.01638 -0.00506 -0.03440 -0.02493 116 16 H 1S 0.20626 -0.20626 -0.29269 -0.29269 0.00000 117 2S -0.56460 0.56460 0.89731 0.89731 0.00000 118 3PX -0.01638 -0.03541 -0.03440 -0.02493 0.00506 119 3PY 0.02294 -0.02294 -0.02028 -0.02028 0.00000 120 3PZ -0.03541 -0.01638 0.02493 0.03440 0.00506 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.04306 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04306 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.29306 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.29306 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 1.15276 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 1.15276 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 -0.09100 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ -0.09100 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 0.71106 0.71626 0.71626 0.71626 0.74112 1 1 C 1S 0.02751 -0.01517 -0.01517 -0.01517 0.00000 2 2S -0.64713 -0.18179 -0.18179 -0.18179 0.00000 3 2PX -0.12001 -0.22698 -0.22698 -0.32349 -0.27601 4 2PY -0.12001 -0.32349 -0.22698 -0.22698 0.17589 5 2PZ -0.12001 -0.22698 -0.32349 -0.22698 0.10012 6 3S 1.15126 0.97608 0.97608 0.97608 0.00000 7 3PX 0.34924 0.11943 0.11943 0.49575 0.44834 8 3PY 0.34924 0.49575 0.11943 0.11943 -0.28571 9 3PZ 0.34924 0.11943 0.49575 0.11943 -0.16263 10 4XX -0.00897 0.00606 0.00606 -0.01797 -0.03567 11 4YY -0.00897 -0.01797 0.00606 0.00606 0.02273 12 4ZZ -0.00897 0.00606 -0.01797 0.00606 0.01294 13 4XY -0.04022 -0.04473 -0.01568 -0.04473 0.03526 14 4XZ -0.04022 -0.01568 -0.04473 -0.04473 0.06195 15 4YZ -0.04022 -0.04473 -0.04473 -0.01568 -0.09721 16 2 H 1S 0.24594 0.06452 0.06452 0.22763 -0.42219 17 2S -0.61972 -0.31200 -0.31200 -0.37215 0.85740 18 3PX -0.03560 -0.01703 -0.01703 -0.02226 0.02662 19 3PY 0.01867 0.01642 0.00534 0.00056 -0.01803 20 3PZ 0.01867 0.00534 0.01642 0.00056 -0.02703 21 3 H 1S 0.24594 0.22763 0.06452 0.06452 0.26905 22 2S -0.61972 -0.37215 -0.31200 -0.31200 -0.54639 23 3PX 0.01867 0.00056 0.00534 0.01642 -0.00796 24 3PY -0.03560 -0.02226 -0.01703 -0.01703 -0.01696 25 3PZ 0.01867 0.00056 0.01642 0.00534 0.03668 26 4 H 1S 0.24594 0.06452 0.22763 0.06452 0.15314 27 2S -0.61972 -0.31200 -0.37215 -0.31200 -0.31100 28 3PX 0.01867 0.00534 0.00056 0.01642 -0.01864 29 3PY 0.01867 0.01642 0.00056 0.00534 0.03499 30 3PZ -0.03560 -0.01703 -0.02226 -0.01703 -0.00966 31 5 C 1S 0.02751 0.01517 -0.01517 0.01517 0.00000 32 2S -0.64713 0.18179 -0.18179 0.18179 0.00000 33 2PX 0.12001 -0.22698 0.22698 -0.32349 0.27601 34 2PY 0.12001 -0.32349 0.22698 -0.22698 -0.17589 35 2PZ -0.12001 0.22698 -0.32349 0.22698 0.10012 36 3S 1.15126 -0.97608 0.97608 -0.97608 0.00000 37 3PX -0.34924 0.11943 -0.11943 0.49575 -0.44834 38 3PY -0.34924 0.49575 -0.11943 0.11943 0.28571 39 3PZ 0.34924 -0.11943 0.49575 -0.11943 -0.16263 40 4XX -0.00897 -0.00606 0.00606 0.01797 -0.03567 41 4YY -0.00897 0.01797 0.00606 -0.00606 0.02273 42 4ZZ -0.00897 -0.00606 -0.01797 -0.00606 0.01294 43 4XY -0.04022 0.04473 -0.01568 0.04473 0.03526 44 4XZ 0.04022 -0.01568 0.04473 -0.04473 -0.06195 45 4YZ 0.04022 -0.04473 0.04473 -0.01568 0.09721 46 6 H 1S 0.24594 -0.22763 0.06452 -0.06452 0.26905 47 2S -0.61972 0.37215 -0.31200 0.31200 -0.54639 48 3PX -0.01867 0.00056 -0.00534 0.01642 0.00796 49 3PY 0.03560 -0.02226 0.01703 -0.01703 0.01696 50 3PZ 0.01867 -0.00056 0.01642 -0.00534 0.03668 51 7 H 1S 0.24594 -0.06452 0.22763 -0.06452 0.15314 52 2S -0.61972 0.31200 -0.37215 0.31200 -0.31100 53 3PX -0.01867 0.00534 -0.00056 0.01642 0.01864 54 3PY -0.01867 0.01642 -0.00056 0.00534 -0.03499 55 3PZ -0.03560 0.01703 -0.02226 0.01703 -0.00966 56 8 H 1S 0.24594 -0.06452 0.06452 -0.22763 -0.42219 57 2S -0.61972 0.31200 -0.31200 0.37215 0.85740 58 3PX 0.03560 -0.01703 0.01703 -0.02226 -0.02662 59 3PY -0.01867 0.01642 -0.00534 0.00056 0.01803 60 3PZ 0.01867 -0.00534 0.01642 -0.00056 -0.02703 61 9 C 1S 0.02751 -0.01517 0.01517 0.01517 0.00000 62 2S -0.64713 -0.18179 0.18179 0.18179 0.00000 63 2PX 0.12001 0.22698 -0.22698 -0.32349 0.27601 64 2PY -0.12001 -0.32349 0.22698 0.22698 0.17589 65 2PZ 0.12001 0.22698 -0.32349 -0.22698 -0.10012 66 3S 1.15126 0.97608 -0.97608 -0.97608 0.00000 67 3PX -0.34924 -0.11943 0.11943 0.49575 -0.44834 68 3PY 0.34924 0.49575 -0.11943 -0.11943 -0.28571 69 3PZ -0.34924 -0.11943 0.49575 0.11943 0.16263 70 4XX -0.00897 0.00606 -0.00606 0.01797 -0.03567 71 4YY -0.00897 -0.01797 -0.00606 -0.00606 0.02273 72 4ZZ -0.00897 0.00606 0.01797 -0.00606 0.01294 73 4XY 0.04022 0.04473 -0.01568 -0.04473 -0.03526 74 4XZ -0.04022 -0.01568 0.04473 0.04473 0.06195 75 4YZ 0.04022 0.04473 -0.04473 -0.01568 0.09721 76 10 H 1S 0.24594 0.06452 -0.06452 -0.22763 -0.42219 77 2S -0.61972 -0.31200 0.31200 0.37215 0.85740 78 3PX 0.03560 0.01703 -0.01703 -0.02226 -0.02662 79 3PY 0.01867 0.01642 -0.00534 -0.00056 -0.01803 80 3PZ -0.01867 -0.00534 0.01642 0.00056 0.02703 81 11 H 1S 0.24594 0.22763 -0.06452 -0.06452 0.26905 82 2S -0.61972 -0.37215 0.31200 0.31200 -0.54639 83 3PX -0.01867 -0.00056 0.00534 0.01642 0.00796 84 3PY -0.03560 -0.02226 0.01703 0.01703 -0.01696 85 3PZ -0.01867 -0.00056 0.01642 0.00534 -0.03668 86 12 H 1S 0.24594 0.06452 -0.22763 -0.06452 0.15314 87 2S -0.61972 -0.31200 0.37215 0.31200 -0.31100 88 3PX -0.01867 -0.00534 0.00056 0.01642 0.01864 89 3PY 0.01867 0.01642 -0.00056 -0.00534 0.03499 90 3PZ 0.03560 0.01703 -0.02226 -0.01703 0.00966 91 13 C 1S 0.02751 0.01517 0.01517 -0.01517 0.00000 92 2S -0.64713 0.18179 0.18179 -0.18179 0.00000 93 2PX -0.12001 0.22698 0.22698 -0.32349 -0.27601 94 2PY 0.12001 -0.32349 -0.22698 0.22698 -0.17589 95 2PZ 0.12001 -0.22698 -0.32349 0.22698 -0.10012 96 3S 1.15126 -0.97608 -0.97608 0.97608 0.00000 97 3PX 0.34924 -0.11943 -0.11943 0.49575 0.44834 98 3PY -0.34924 0.49575 0.11943 -0.11943 0.28571 99 3PZ -0.34924 0.11943 0.49575 -0.11943 0.16263 100 4XX -0.00897 -0.00606 -0.00606 -0.01797 -0.03567 101 4YY -0.00897 0.01797 -0.00606 0.00606 0.02273 102 4ZZ -0.00897 -0.00606 0.01797 0.00606 0.01294 103 4XY 0.04022 -0.04473 -0.01568 0.04473 -0.03526 104 4XZ 0.04022 -0.01568 -0.04473 0.04473 -0.06195 105 4YZ -0.04022 0.04473 0.04473 -0.01568 -0.09721 106 14 H 1S 0.24594 -0.06452 -0.22763 0.06452 0.15314 107 2S -0.61972 0.31200 0.37215 -0.31200 -0.31100 108 3PX 0.01867 -0.00534 -0.00056 0.01642 -0.01864 109 3PY -0.01867 0.01642 0.00056 -0.00534 -0.03499 110 3PZ 0.03560 -0.01703 -0.02226 0.01703 0.00966 111 15 H 1S 0.24594 -0.06452 -0.06452 0.22763 -0.42219 112 2S -0.61972 0.31200 0.31200 -0.37215 0.85740 113 3PX -0.03560 0.01703 0.01703 -0.02226 0.02662 114 3PY -0.01867 0.01642 0.00534 -0.00056 0.01803 115 3PZ -0.01867 0.00534 0.01642 -0.00056 0.02703 116 16 H 1S 0.24594 -0.22763 -0.06452 0.06452 0.26905 117 2S -0.61972 0.37215 0.31200 -0.31200 -0.54639 118 3PX 0.01867 -0.00056 -0.00534 0.01642 -0.00796 119 3PY 0.03560 -0.02226 -0.01703 0.01703 0.01696 120 3PZ -0.01867 0.00056 0.01642 -0.00534 -0.03668 121 17 P 1S -0.00984 0.00000 0.00000 0.00000 0.00000 122 2S -0.07666 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.02715 0.00000 124 2PY 0.00000 0.02715 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02715 0.00000 0.00000 126 3S -0.50963 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03152 0.00000 128 3PY 0.00000 0.03152 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03152 0.00000 0.00000 130 4S 1.85715 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.79884 0.00000 132 4PY 0.00000 -0.79884 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.79884 0.00000 0.00000 134 5XX -0.03915 0.00000 0.00000 0.00000 0.11255 135 5YY -0.03915 0.00000 0.00000 0.00000 -0.07173 136 5ZZ -0.03915 0.00000 0.00000 0.00000 -0.04083 137 5XY 0.00000 0.00000 -0.63921 0.00000 0.00000 138 5XZ 0.00000 -0.63921 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.63921 0.00000 71 72 73 74 75 (E)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.74112 0.81622 0.81622 0.81622 1.09579 1 1 C 1S 0.00000 0.03570 0.03570 0.03570 -0.06792 2 2S 0.00000 -0.63928 -0.63928 -0.63928 -0.91205 3 2PX 0.04375 -0.00230 -0.00230 0.02710 0.01114 4 2PY 0.21716 0.02710 -0.00230 -0.00230 0.16701 5 2PZ -0.26091 -0.00230 0.02710 -0.00230 0.01114 6 3S 0.00000 1.08199 1.08199 1.08199 2.38187 7 3PX -0.07106 0.25086 0.25086 0.10644 -0.06814 8 3PY -0.35274 0.10644 0.25086 0.25086 -0.37728 9 3PZ 0.42381 0.25086 0.10644 0.25086 -0.06814 10 4XX 0.00565 -0.01390 -0.01390 0.02389 -0.07562 11 4YY 0.02807 0.02389 -0.01390 -0.01390 0.00057 12 4ZZ -0.03372 -0.01390 0.02389 -0.01390 -0.07562 13 4XY -0.09189 -0.01019 0.00295 -0.01019 -0.02776 14 4XZ 0.07648 0.00295 -0.01019 -0.01019 -0.01560 15 4YZ 0.01541 -0.01019 -0.01019 0.00295 -0.02776 16 2 H 1S 0.06692 0.23203 0.23203 0.24427 -0.27177 17 2S -0.13590 -0.55621 -0.55621 -0.56425 -0.08326 18 3PX -0.00422 -0.02598 -0.02598 -0.01738 0.01817 19 3PY 0.03194 0.02052 0.01471 0.02698 -0.00347 20 3PZ -0.02480 0.01471 0.02052 0.02698 0.00181 21 3 H 1S 0.33217 0.24427 0.23203 0.23203 -0.20859 22 2S -0.67458 -0.56425 -0.55621 -0.55621 -0.58077 23 3PX 0.03581 0.02698 0.01471 0.02052 -0.03164 24 3PY -0.02094 -0.01738 -0.02598 -0.02598 -0.06288 25 3PZ -0.00035 0.02698 0.02052 0.01471 -0.03164 26 4 H 1S -0.39908 0.23203 0.24427 0.23203 -0.27177 27 2S 0.81048 -0.55621 -0.56425 -0.55621 -0.08326 28 3PX -0.03159 0.01471 0.02698 0.02052 0.00181 29 3PY -0.01101 0.02052 0.02698 0.01471 -0.00347 30 3PZ 0.02516 -0.02598 -0.01738 -0.02598 0.01817 31 5 C 1S 0.00000 -0.03570 0.03570 -0.03570 0.06792 32 2S 0.00000 0.63928 -0.63928 0.63928 0.91205 33 2PX -0.04375 -0.00230 0.00230 0.02710 0.01114 34 2PY -0.21716 0.02710 0.00230 -0.00230 0.16701 35 2PZ -0.26091 0.00230 0.02710 0.00230 -0.01114 36 3S 0.00000 -1.08199 1.08199 -1.08199 -2.38187 37 3PX 0.07106 0.25086 -0.25086 0.10644 -0.06814 38 3PY 0.35274 0.10644 -0.25086 0.25086 -0.37728 39 3PZ 0.42381 -0.25086 0.10644 -0.25086 0.06814 40 4XX 0.00565 0.01390 -0.01390 -0.02389 0.07562 41 4YY 0.02807 -0.02389 -0.01390 0.01390 -0.00057 42 4ZZ -0.03372 0.01390 0.02389 0.01390 0.07562 43 4XY -0.09189 0.01019 0.00295 0.01019 0.02776 44 4XZ -0.07648 0.00295 0.01019 -0.01019 -0.01560 45 4YZ -0.01541 -0.01019 0.01019 0.00295 -0.02776 46 6 H 1S 0.33217 -0.24427 0.23203 -0.23203 0.20859 47 2S -0.67458 0.56425 -0.55621 0.55621 0.58077 48 3PX -0.03581 0.02698 -0.01471 0.02052 -0.03164 49 3PY 0.02094 -0.01738 0.02598 -0.02598 -0.06288 50 3PZ -0.00035 -0.02698 0.02052 -0.01471 0.03164 51 7 H 1S -0.39908 -0.23203 0.24427 -0.23203 0.27177 52 2S 0.81048 0.55621 -0.56425 0.55621 0.08326 53 3PX 0.03159 0.01471 -0.02698 0.02052 0.00181 54 3PY 0.01101 0.02052 -0.02698 0.01471 -0.00347 55 3PZ 0.02516 0.02598 -0.01738 0.02598 -0.01817 56 8 H 1S 0.06692 -0.23203 0.23203 -0.24427 0.27177 57 2S -0.13590 0.55621 -0.55621 0.56425 0.08326 58 3PX 0.00422 -0.02598 0.02598 -0.01738 0.01817 59 3PY -0.03194 0.02052 -0.01471 0.02698 -0.00347 60 3PZ -0.02480 -0.01471 0.02052 -0.02698 -0.00181 61 9 C 1S 0.00000 0.03570 -0.03570 -0.03570 -0.06792 62 2S 0.00000 -0.63928 0.63928 0.63928 -0.91205 63 2PX -0.04375 0.00230 -0.00230 0.02710 -0.01114 64 2PY 0.21716 0.02710 0.00230 0.00230 0.16701 65 2PZ 0.26091 0.00230 0.02710 -0.00230 -0.01114 66 3S 0.00000 1.08199 -1.08199 -1.08199 2.38187 67 3PX 0.07106 -0.25086 0.25086 0.10644 0.06814 68 3PY -0.35274 0.10644 -0.25086 -0.25086 -0.37728 69 3PZ -0.42381 -0.25086 0.10644 0.25086 0.06814 70 4XX 0.00565 -0.01390 0.01390 -0.02389 -0.07562 71 4YY 0.02807 0.02389 0.01390 0.01390 0.00057 72 4ZZ -0.03372 -0.01390 -0.02389 0.01390 -0.07562 73 4XY 0.09189 0.01019 0.00295 -0.01019 0.02776 74 4XZ 0.07648 0.00295 0.01019 0.01019 -0.01560 75 4YZ -0.01541 0.01019 -0.01019 0.00295 0.02776 76 10 H 1S 0.06692 0.23203 -0.23203 -0.24427 -0.27177 77 2S -0.13590 -0.55621 0.55621 0.56425 -0.08326 78 3PX 0.00422 0.02598 -0.02598 -0.01738 -0.01817 79 3PY 0.03194 0.02052 -0.01471 -0.02698 -0.00347 80 3PZ 0.02480 -0.01471 0.02052 0.02698 -0.00181 81 11 H 1S 0.33217 0.24427 -0.23203 -0.23203 -0.20859 82 2S -0.67458 -0.56425 0.55621 0.55621 -0.58077 83 3PX -0.03581 -0.02698 0.01471 0.02052 0.03164 84 3PY -0.02094 -0.01738 0.02598 0.02598 -0.06288 85 3PZ 0.00035 -0.02698 0.02052 0.01471 0.03164 86 12 H 1S -0.39908 0.23203 -0.24427 -0.23203 -0.27177 87 2S 0.81048 -0.55621 0.56425 0.55621 -0.08326 88 3PX 0.03159 -0.01471 0.02698 0.02052 -0.00181 89 3PY -0.01101 0.02052 -0.02698 -0.01471 -0.00347 90 3PZ -0.02516 0.02598 -0.01738 -0.02598 -0.01817 91 13 C 1S 0.00000 -0.03570 -0.03570 0.03570 0.06792 92 2S 0.00000 0.63928 0.63928 -0.63928 0.91205 93 2PX 0.04375 0.00230 0.00230 0.02710 -0.01114 94 2PY -0.21716 0.02710 -0.00230 0.00230 0.16701 95 2PZ 0.26091 -0.00230 0.02710 0.00230 0.01114 96 3S 0.00000 -1.08199 -1.08199 1.08199 -2.38187 97 3PX -0.07106 -0.25086 -0.25086 0.10644 0.06814 98 3PY 0.35274 0.10644 0.25086 -0.25086 -0.37728 99 3PZ -0.42381 0.25086 0.10644 -0.25086 -0.06814 100 4XX 0.00565 0.01390 0.01390 0.02389 0.07562 101 4YY 0.02807 -0.02389 0.01390 -0.01390 -0.00057 102 4ZZ -0.03372 0.01390 -0.02389 -0.01390 0.07562 103 4XY 0.09189 -0.01019 0.00295 0.01019 -0.02776 104 4XZ -0.07648 0.00295 -0.01019 0.01019 -0.01560 105 4YZ 0.01541 0.01019 0.01019 0.00295 0.02776 106 14 H 1S -0.39908 -0.23203 -0.24427 0.23203 0.27177 107 2S 0.81048 0.55621 0.56425 -0.55621 0.08326 108 3PX -0.03159 -0.01471 -0.02698 0.02052 -0.00181 109 3PY 0.01101 0.02052 0.02698 -0.01471 -0.00347 110 3PZ -0.02516 -0.02598 -0.01738 0.02598 0.01817 111 15 H 1S 0.06692 -0.23203 -0.23203 0.24427 0.27177 112 2S -0.13590 0.55621 0.55621 -0.56425 0.08326 113 3PX -0.00422 0.02598 0.02598 -0.01738 -0.01817 114 3PY -0.03194 0.02052 0.01471 -0.02698 -0.00347 115 3PZ 0.02480 0.01471 0.02052 -0.02698 0.00181 116 16 H 1S 0.33217 -0.24427 -0.23203 0.23203 0.20859 117 2S -0.67458 0.56425 0.55621 -0.55621 0.58077 118 3PX 0.03581 -0.02698 -0.01471 0.02052 0.03164 119 3PY 0.02094 -0.01738 -0.02598 0.02598 -0.06288 120 3PZ 0.00035 0.02698 0.02052 -0.01471 -0.03164 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.01563 0.00000 124 2PY 0.00000 -0.01563 0.00000 0.00000 0.04662 125 2PZ 0.00000 0.00000 -0.01563 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.07669 0.00000 128 3PY 0.00000 -0.07669 0.00000 0.00000 -0.41660 129 3PZ 0.00000 0.00000 -0.07669 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.86445 0.00000 132 4PY 0.00000 0.86445 0.00000 0.00000 -0.99995 133 4PZ 0.00000 0.00000 0.86445 0.00000 0.00000 134 5XX -0.01784 0.00000 0.00000 0.00000 0.00000 135 5YY -0.08855 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.10639 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.57571 0.00000 0.00000 138 5XZ 0.00000 0.57571 0.00000 0.00000 -0.38211 139 5YZ 0.00000 0.00000 0.00000 0.57571 0.00000 76 77 78 79 80 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.09579 1.09579 1.22826 1.22826 1.22826 1 1 C 1S -0.06792 -0.06792 0.00000 0.00000 0.00000 2 2S -0.91205 -0.91205 0.00000 0.00000 0.00000 3 2PX 0.16701 0.01114 0.05522 0.00000 0.05522 4 2PY 0.01114 0.01114 0.00000 0.05522 -0.05522 5 2PZ 0.01114 0.16701 -0.05522 -0.05522 0.00000 6 3S 2.38187 2.38187 0.00000 0.00000 0.00000 7 3PX -0.37728 -0.06814 -0.18633 0.00000 -0.18633 8 3PY -0.06814 -0.06814 0.00000 -0.18633 0.18633 9 3PZ -0.06814 -0.37728 0.18633 0.18633 0.00000 10 4XX 0.00057 -0.07562 0.31127 0.00000 0.31127 11 4YY -0.07562 -0.07562 0.00000 0.31127 -0.31127 12 4ZZ -0.07562 0.00057 -0.31127 -0.31127 0.00000 13 4XY -0.02776 -0.01560 0.01685 0.01685 0.00000 14 4XZ -0.02776 -0.02776 0.00000 -0.01685 0.01685 15 4YZ -0.01560 -0.02776 -0.01685 0.00000 -0.01685 16 2 H 1S -0.20859 -0.27177 -0.01381 0.00000 -0.01381 17 2S -0.58077 -0.08326 -0.12551 0.00000 -0.12551 18 3PX -0.06288 0.01817 -0.11603 0.00000 -0.11603 19 3PY -0.03164 0.00181 -0.01753 0.07172 -0.08831 20 3PZ -0.03164 -0.00347 -0.08831 -0.07172 -0.01753 21 3 H 1S -0.27177 -0.27177 0.00000 -0.01381 0.01381 22 2S -0.08326 -0.08326 0.00000 -0.12551 0.12551 23 3PX -0.00347 0.00181 0.07172 -0.01753 0.08831 24 3PY 0.01817 0.01817 0.00000 -0.11603 0.11603 25 3PZ 0.00181 -0.00347 -0.07172 -0.08831 0.01753 26 4 H 1S -0.27177 -0.20859 0.01381 0.01381 0.00000 27 2S -0.08326 -0.58077 0.12551 0.12551 0.00000 28 3PX -0.00347 -0.03164 0.08831 0.01753 0.07172 29 3PY 0.00181 -0.03164 0.01753 0.08831 -0.07172 30 3PZ 0.01817 -0.06288 0.11603 0.11603 0.00000 31 5 C 1S 0.06792 -0.06792 0.00000 0.00000 0.00000 32 2S 0.91205 -0.91205 0.00000 0.00000 0.00000 33 2PX 0.16701 -0.01114 0.05522 0.00000 -0.05522 34 2PY 0.01114 -0.01114 0.00000 0.05522 0.05522 35 2PZ -0.01114 0.16701 0.05522 0.05522 0.00000 36 3S -2.38187 2.38187 0.00000 0.00000 0.00000 37 3PX -0.37728 0.06814 -0.18633 0.00000 0.18633 38 3PY -0.06814 0.06814 0.00000 -0.18633 -0.18633 39 3PZ 0.06814 -0.37728 -0.18633 -0.18633 0.00000 40 4XX -0.00057 -0.07562 -0.31127 0.00000 0.31127 41 4YY 0.07562 -0.07562 0.00000 -0.31127 -0.31127 42 4ZZ 0.07562 0.00057 0.31127 0.31127 0.00000 43 4XY 0.02776 -0.01560 -0.01685 -0.01685 0.00000 44 4XZ -0.02776 0.02776 0.00000 -0.01685 -0.01685 45 4YZ -0.01560 0.02776 -0.01685 0.00000 0.01685 46 6 H 1S 0.27177 -0.27177 0.00000 0.01381 0.01381 47 2S 0.08326 -0.08326 0.00000 0.12551 0.12551 48 3PX -0.00347 -0.00181 0.07172 -0.01753 -0.08831 49 3PY 0.01817 -0.01817 0.00000 -0.11603 -0.11603 50 3PZ -0.00181 -0.00347 0.07172 0.08831 0.01753 51 7 H 1S 0.27177 -0.20859 -0.01381 -0.01381 0.00000 52 2S 0.08326 -0.58077 -0.12551 -0.12551 0.00000 53 3PX -0.00347 0.03164 0.08831 0.01753 -0.07172 54 3PY 0.00181 0.03164 0.01753 0.08831 0.07172 55 3PZ -0.01817 -0.06288 -0.11603 -0.11603 0.00000 56 8 H 1S 0.20859 -0.27177 0.01381 0.00000 -0.01381 57 2S 0.58077 -0.08326 0.12551 0.00000 -0.12551 58 3PX -0.06288 -0.01817 -0.11603 0.00000 0.11603 59 3PY -0.03164 -0.00181 -0.01753 0.07172 0.08831 60 3PZ 0.03164 -0.00347 0.08831 0.07172 -0.01753 61 9 C 1S 0.06792 0.06792 0.00000 0.00000 0.00000 62 2S 0.91205 0.91205 0.00000 0.00000 0.00000 63 2PX 0.16701 0.01114 -0.05522 0.00000 0.05522 64 2PY -0.01114 -0.01114 0.00000 -0.05522 0.05522 65 2PZ 0.01114 0.16701 0.05522 -0.05522 0.00000 66 3S -2.38187 -2.38187 0.00000 0.00000 0.00000 67 3PX -0.37728 -0.06814 0.18633 0.00000 -0.18633 68 3PY 0.06814 0.06814 0.00000 0.18633 -0.18633 69 3PZ -0.06814 -0.37728 -0.18633 0.18633 0.00000 70 4XX -0.00057 0.07562 0.31127 0.00000 -0.31127 71 4YY 0.07562 0.07562 0.00000 -0.31127 0.31127 72 4ZZ 0.07562 -0.00057 -0.31127 0.31127 0.00000 73 4XY -0.02776 -0.01560 -0.01685 0.01685 0.00000 74 4XZ 0.02776 0.02776 0.00000 0.01685 -0.01685 75 4YZ -0.01560 -0.02776 0.01685 0.00000 -0.01685 76 10 H 1S 0.20859 0.27177 -0.01381 0.00000 0.01381 77 2S 0.58077 0.08326 -0.12551 0.00000 0.12551 78 3PX -0.06288 0.01817 0.11603 0.00000 -0.11603 79 3PY 0.03164 -0.00181 -0.01753 -0.07172 0.08831 80 3PZ -0.03164 -0.00347 0.08831 -0.07172 -0.01753 81 11 H 1S 0.27177 0.27177 0.00000 0.01381 -0.01381 82 2S 0.08326 0.08326 0.00000 0.12551 -0.12551 83 3PX -0.00347 0.00181 -0.07172 -0.01753 0.08831 84 3PY -0.01817 -0.01817 0.00000 0.11603 -0.11603 85 3PZ 0.00181 -0.00347 0.07172 -0.08831 0.01753 86 12 H 1S 0.27177 0.20859 0.01381 -0.01381 0.00000 87 2S 0.08326 0.58077 0.12551 -0.12551 0.00000 88 3PX -0.00347 -0.03164 -0.08831 0.01753 0.07172 89 3PY -0.00181 0.03164 0.01753 -0.08831 0.07172 90 3PZ 0.01817 -0.06288 -0.11603 0.11603 0.00000 91 13 C 1S -0.06792 0.06792 0.00000 0.00000 0.00000 92 2S -0.91205 0.91205 0.00000 0.00000 0.00000 93 2PX 0.16701 -0.01114 -0.05522 0.00000 -0.05522 94 2PY -0.01114 0.01114 0.00000 -0.05522 -0.05522 95 2PZ -0.01114 0.16701 -0.05522 0.05522 0.00000 96 3S 2.38187 -2.38187 0.00000 0.00000 0.00000 97 3PX -0.37728 0.06814 0.18633 0.00000 0.18633 98 3PY 0.06814 -0.06814 0.00000 0.18633 0.18633 99 3PZ 0.06814 -0.37728 0.18633 -0.18633 0.00000 100 4XX 0.00057 0.07562 -0.31127 0.00000 -0.31127 101 4YY -0.07562 0.07562 0.00000 0.31127 0.31127 102 4ZZ -0.07562 -0.00057 0.31127 -0.31127 0.00000 103 4XY 0.02776 -0.01560 0.01685 -0.01685 0.00000 104 4XZ 0.02776 -0.02776 0.00000 0.01685 0.01685 105 4YZ -0.01560 0.02776 0.01685 0.00000 0.01685 106 14 H 1S -0.27177 0.20859 -0.01381 0.01381 0.00000 107 2S -0.08326 0.58077 -0.12551 0.12551 0.00000 108 3PX -0.00347 0.03164 -0.08831 0.01753 -0.07172 109 3PY -0.00181 -0.03164 0.01753 -0.08831 -0.07172 110 3PZ -0.01817 -0.06288 0.11603 -0.11603 0.00000 111 15 H 1S -0.20859 0.27177 0.01381 0.00000 0.01381 112 2S -0.58077 0.08326 0.12551 0.00000 0.12551 113 3PX -0.06288 -0.01817 0.11603 0.00000 0.11603 114 3PY 0.03164 0.00181 -0.01753 -0.07172 -0.08831 115 3PZ 0.03164 -0.00347 -0.08831 0.07172 -0.01753 116 16 H 1S -0.27177 0.27177 0.00000 -0.01381 -0.01381 117 2S -0.08326 0.08326 0.00000 -0.12551 -0.12551 118 3PX -0.00347 -0.00181 -0.07172 -0.01753 -0.08831 119 3PY -0.01817 0.01817 0.00000 0.11603 0.11603 120 3PZ -0.00181 -0.00347 -0.07172 0.08831 0.01753 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.04662 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.04662 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.41660 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.41660 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX -0.99995 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 -0.99995 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 -0.38211 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ -0.38211 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (A1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.23826 1.30729 1.30729 1.50580 1.50580 1 1 C 1S 0.10792 0.00000 0.00000 0.02368 0.02368 2 2S 1.09686 0.00000 0.00000 0.26455 0.26455 3 2PX -0.10452 0.00432 0.00700 -0.00205 -0.05115 4 2PY -0.10452 0.00390 -0.00724 -0.05115 -0.00205 5 2PZ -0.10452 -0.00822 0.00024 -0.05115 -0.05115 6 3S -3.81225 0.00000 0.00000 -0.94543 -0.94543 7 3PX 0.99098 0.05643 0.09152 -0.16581 0.45360 8 3PY 0.99098 0.05104 -0.09463 0.45360 -0.16581 9 3PZ 0.99098 -0.10747 0.00311 0.45360 0.45360 10 4XX 0.05918 -0.17260 -0.27993 0.39338 -0.18208 11 4YY 0.05918 -0.15613 0.28944 -0.18208 0.39338 12 4ZZ 0.05918 0.32872 -0.00951 -0.18208 -0.18208 13 4XY 0.01322 0.01032 -0.00030 0.04732 0.04732 14 4XZ 0.01322 -0.00490 0.00908 0.04732 -0.05690 15 4YZ 0.01322 -0.00542 -0.00878 -0.05690 0.04732 16 2 H 1S 0.31429 0.04535 0.07355 -0.03398 0.12868 17 2S -0.22739 0.00328 0.00532 -0.04054 -0.13838 18 3PX -0.02091 0.07429 0.12048 -0.12781 0.06508 19 3PY -0.00915 -0.02342 0.10429 -0.04542 0.08354 20 3PZ -0.00915 0.10370 0.02591 -0.04542 -0.03864 21 3 H 1S 0.31429 0.04102 -0.07605 0.12868 -0.03398 22 2S -0.22739 0.00297 -0.00550 -0.13838 -0.04054 23 3PX -0.00915 -0.02941 -0.10276 0.08354 -0.04542 24 3PY -0.02091 0.06720 -0.12458 0.06508 -0.12781 25 3PZ -0.00915 0.10203 -0.03186 -0.03864 -0.04542 26 4 H 1S 0.31429 -0.08637 0.00250 0.12868 0.12868 27 2S -0.22739 -0.00625 0.00018 -0.13838 -0.13838 28 3PX -0.00915 -0.07860 -0.07243 0.08354 -0.03864 29 3PY -0.00915 -0.07429 0.07685 -0.03864 0.08354 30 3PZ -0.02091 -0.14149 0.00409 0.06508 0.06508 31 5 C 1S 0.10792 0.00000 0.00000 -0.02368 -0.02368 32 2S 1.09686 0.00000 0.00000 -0.26455 -0.26455 33 2PX 0.10452 -0.00432 -0.00700 -0.00205 -0.05115 34 2PY 0.10452 -0.00390 0.00724 -0.05115 -0.00205 35 2PZ -0.10452 -0.00822 0.00024 0.05115 0.05115 36 3S -3.81225 0.00000 0.00000 0.94543 0.94543 37 3PX -0.99098 -0.05643 -0.09152 -0.16581 0.45360 38 3PY -0.99098 -0.05104 0.09463 0.45360 -0.16581 39 3PZ 0.99098 -0.10747 0.00311 -0.45360 -0.45360 40 4XX 0.05918 -0.17260 -0.27993 -0.39338 0.18208 41 4YY 0.05918 -0.15613 0.28944 0.18208 -0.39338 42 4ZZ 0.05918 0.32872 -0.00951 0.18208 0.18208 43 4XY 0.01322 0.01032 -0.00030 -0.04732 -0.04732 44 4XZ -0.01322 0.00490 -0.00908 0.04732 -0.05690 45 4YZ -0.01322 0.00542 0.00878 -0.05690 0.04732 46 6 H 1S 0.31429 0.04102 -0.07605 -0.12868 0.03398 47 2S -0.22739 0.00297 -0.00550 0.13838 0.04054 48 3PX 0.00915 0.02941 0.10276 0.08354 -0.04542 49 3PY 0.02091 -0.06720 0.12458 0.06508 -0.12781 50 3PZ -0.00915 0.10203 -0.03186 0.03864 0.04542 51 7 H 1S 0.31429 -0.08637 0.00250 -0.12868 -0.12868 52 2S -0.22739 -0.00625 0.00018 0.13838 0.13838 53 3PX 0.00915 0.07860 0.07243 0.08354 -0.03864 54 3PY 0.00915 0.07429 -0.07685 -0.03864 0.08354 55 3PZ -0.02091 -0.14149 0.00409 -0.06508 -0.06508 56 8 H 1S 0.31429 0.04535 0.07355 0.03398 -0.12868 57 2S -0.22739 0.00328 0.00532 0.04054 0.13838 58 3PX 0.02091 -0.07429 -0.12048 -0.12781 0.06508 59 3PY 0.00915 0.02342 -0.10429 -0.04542 0.08354 60 3PZ -0.00915 0.10370 0.02591 0.04542 0.03864 61 9 C 1S 0.10792 0.00000 0.00000 -0.02368 0.02368 62 2S 1.09686 0.00000 0.00000 -0.26455 0.26455 63 2PX 0.10452 -0.00432 -0.00700 -0.00205 0.05115 64 2PY -0.10452 0.00390 -0.00724 0.05115 -0.00205 65 2PZ 0.10452 0.00822 -0.00024 -0.05115 0.05115 66 3S -3.81225 0.00000 0.00000 0.94543 -0.94543 67 3PX -0.99098 -0.05643 -0.09152 -0.16581 -0.45360 68 3PY 0.99098 0.05104 -0.09463 -0.45360 -0.16581 69 3PZ -0.99098 0.10747 -0.00311 0.45360 -0.45360 70 4XX 0.05918 -0.17260 -0.27993 -0.39338 -0.18208 71 4YY 0.05918 -0.15613 0.28944 0.18208 0.39338 72 4ZZ 0.05918 0.32872 -0.00951 0.18208 -0.18208 73 4XY -0.01322 -0.01032 0.00030 0.04732 -0.04732 74 4XZ 0.01322 -0.00490 0.00908 -0.04732 -0.05690 75 4YZ -0.01322 0.00542 0.00878 -0.05690 -0.04732 76 10 H 1S 0.31429 0.04535 0.07355 0.03398 0.12868 77 2S -0.22739 0.00328 0.00532 0.04054 -0.13838 78 3PX 0.02091 -0.07429 -0.12048 -0.12781 -0.06508 79 3PY -0.00915 -0.02342 0.10429 0.04542 0.08354 80 3PZ 0.00915 -0.10370 -0.02591 -0.04542 0.03864 81 11 H 1S 0.31429 0.04102 -0.07605 -0.12868 -0.03398 82 2S -0.22739 0.00297 -0.00550 0.13838 -0.04054 83 3PX 0.00915 0.02941 0.10276 0.08354 0.04542 84 3PY -0.02091 0.06720 -0.12458 -0.06508 -0.12781 85 3PZ 0.00915 -0.10203 0.03186 -0.03864 0.04542 86 12 H 1S 0.31429 -0.08637 0.00250 -0.12868 0.12868 87 2S -0.22739 -0.00625 0.00018 0.13838 -0.13838 88 3PX 0.00915 0.07860 0.07243 0.08354 0.03864 89 3PY -0.00915 -0.07429 0.07685 0.03864 0.08354 90 3PZ 0.02091 0.14149 -0.00409 0.06508 -0.06508 91 13 C 1S 0.10792 0.00000 0.00000 0.02368 -0.02368 92 2S 1.09686 0.00000 0.00000 0.26455 -0.26455 93 2PX -0.10452 0.00432 0.00700 -0.00205 0.05115 94 2PY 0.10452 -0.00390 0.00724 0.05115 -0.00205 95 2PZ 0.10452 0.00822 -0.00024 0.05115 -0.05115 96 3S -3.81225 0.00000 0.00000 -0.94543 0.94543 97 3PX 0.99098 0.05643 0.09152 -0.16581 -0.45360 98 3PY -0.99098 -0.05104 0.09463 -0.45360 -0.16581 99 3PZ -0.99098 0.10747 -0.00311 -0.45360 0.45360 100 4XX 0.05918 -0.17260 -0.27993 0.39338 0.18208 101 4YY 0.05918 -0.15613 0.28944 -0.18208 -0.39338 102 4ZZ 0.05918 0.32872 -0.00951 -0.18208 0.18208 103 4XY -0.01322 -0.01032 0.00030 -0.04732 0.04732 104 4XZ -0.01322 0.00490 -0.00908 -0.04732 -0.05690 105 4YZ 0.01322 -0.00542 -0.00878 -0.05690 -0.04732 106 14 H 1S 0.31429 -0.08637 0.00250 0.12868 -0.12868 107 2S -0.22739 -0.00625 0.00018 -0.13838 0.13838 108 3PX -0.00915 -0.07860 -0.07243 0.08354 0.03864 109 3PY 0.00915 0.07429 -0.07685 0.03864 0.08354 110 3PZ 0.02091 0.14149 -0.00409 -0.06508 0.06508 111 15 H 1S 0.31429 0.04535 0.07355 -0.03398 -0.12868 112 2S -0.22739 0.00328 0.00532 -0.04054 0.13838 113 3PX -0.02091 0.07429 0.12048 -0.12781 -0.06508 114 3PY 0.00915 0.02342 -0.10429 0.04542 0.08354 115 3PZ 0.00915 -0.10370 -0.02591 0.04542 -0.03864 116 16 H 1S 0.31429 0.04102 -0.07605 0.12868 0.03398 117 2S -0.22739 0.00297 -0.00550 -0.13838 0.04054 118 3PX -0.00915 -0.02941 -0.10276 0.08354 0.04542 119 3PY 0.02091 -0.06720 0.12458 -0.06508 -0.12781 120 3PZ 0.00915 -0.10203 0.03186 0.03864 -0.04542 121 17 P 1S -0.02387 0.00000 0.00000 0.00000 0.00000 122 2S -0.28865 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.02184 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.02184 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -1.72841 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.03965 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.03965 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 10.54831 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 2.25737 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 2.25737 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.10121 -0.20157 -0.32692 0.00000 0.00000 135 5YY 0.10121 -0.18233 0.33802 0.00000 0.00000 136 5ZZ 0.10121 0.38390 -0.01111 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04547 139 5YZ 0.00000 0.00000 0.00000 -0.04547 0.00000 86 87 88 89 90 (T2)--V (A1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.50580 1.75119 1.85230 1.85230 1.85230 1 1 C 1S 0.02368 0.00823 0.00000 0.00000 0.00000 2 2S 0.26455 0.24983 0.00000 0.00000 0.00000 3 2PX -0.05115 -0.04664 0.01283 0.00000 0.01283 4 2PY -0.05115 -0.04664 0.00000 0.01283 -0.01283 5 2PZ -0.00205 -0.04664 -0.01283 -0.01283 0.00000 6 3S -0.94543 -0.72596 0.00000 0.00000 0.00000 7 3PX 0.45360 0.44666 -0.04683 0.00000 -0.04683 8 3PY 0.45360 0.44666 0.00000 -0.04683 0.04683 9 3PZ -0.16581 0.44666 0.04683 0.04683 0.00000 10 4XX -0.18208 -0.03443 0.00127 0.00000 0.00127 11 4YY -0.18208 -0.03443 0.00000 0.00127 -0.00127 12 4ZZ 0.39338 -0.03443 -0.00127 -0.00127 0.00000 13 4XY -0.05690 -0.24518 -0.03630 -0.03630 0.00000 14 4XZ 0.04732 -0.24518 0.00000 0.03630 -0.03630 15 4YZ 0.04732 -0.24518 0.03630 0.00000 0.03630 16 2 H 1S 0.12868 -0.06280 -0.03198 0.00000 -0.03198 17 2S -0.13838 -0.08611 -0.01608 0.00000 -0.01608 18 3PX 0.06508 -0.05587 0.01922 0.00000 0.01922 19 3PY -0.03864 -0.08034 -0.20840 0.21309 0.18916 20 3PZ 0.08354 -0.08034 0.18916 -0.21309 -0.20840 21 3 H 1S 0.12868 -0.06280 0.00000 -0.03198 0.03198 22 2S -0.13838 -0.08611 0.00000 -0.01608 0.01608 23 3PX -0.03864 -0.08034 0.21309 -0.20840 -0.18916 24 3PY 0.06508 -0.05587 0.00000 0.01922 -0.01922 25 3PZ 0.08354 -0.08034 -0.21309 0.18916 0.20840 26 4 H 1S -0.03398 -0.06280 0.03198 0.03198 0.00000 27 2S -0.04054 -0.08611 0.01608 0.01608 0.00000 28 3PX -0.04542 -0.08034 -0.18916 0.20840 0.21309 29 3PY -0.04542 -0.08034 0.20840 -0.18916 -0.21309 30 3PZ -0.12781 -0.05587 -0.01922 -0.01922 0.00000 31 5 C 1S 0.02368 0.00823 0.00000 0.00000 0.00000 32 2S 0.26455 0.24983 0.00000 0.00000 0.00000 33 2PX 0.05115 0.04664 0.01283 0.00000 -0.01283 34 2PY 0.05115 0.04664 0.00000 0.01283 0.01283 35 2PZ -0.00205 -0.04664 0.01283 0.01283 0.00000 36 3S -0.94543 -0.72596 0.00000 0.00000 0.00000 37 3PX -0.45360 -0.44666 -0.04683 0.00000 0.04683 38 3PY -0.45360 -0.44666 0.00000 -0.04683 -0.04683 39 3PZ -0.16581 0.44666 -0.04683 -0.04683 0.00000 40 4XX -0.18208 -0.03443 -0.00127 0.00000 0.00127 41 4YY -0.18208 -0.03443 0.00000 -0.00127 -0.00127 42 4ZZ 0.39338 -0.03443 0.00127 0.00127 0.00000 43 4XY -0.05690 -0.24518 0.03630 0.03630 0.00000 44 4XZ -0.04732 0.24518 0.00000 0.03630 0.03630 45 4YZ -0.04732 0.24518 0.03630 0.00000 -0.03630 46 6 H 1S 0.12868 -0.06280 0.00000 0.03198 0.03198 47 2S -0.13838 -0.08611 0.00000 0.01608 0.01608 48 3PX 0.03864 0.08034 0.21309 -0.20840 0.18916 49 3PY -0.06508 0.05587 0.00000 0.01922 0.01922 50 3PZ 0.08354 -0.08034 0.21309 -0.18916 0.20840 51 7 H 1S -0.03398 -0.06280 -0.03198 -0.03198 0.00000 52 2S -0.04054 -0.08611 -0.01608 -0.01608 0.00000 53 3PX 0.04542 0.08034 -0.18916 0.20840 -0.21309 54 3PY 0.04542 0.08034 0.20840 -0.18916 0.21309 55 3PZ -0.12781 -0.05587 0.01922 0.01922 0.00000 56 8 H 1S 0.12868 -0.06280 0.03198 0.00000 -0.03198 57 2S -0.13838 -0.08611 0.01608 0.00000 -0.01608 58 3PX -0.06508 0.05587 0.01922 0.00000 -0.01922 59 3PY 0.03864 0.08034 -0.20840 0.21309 -0.18916 60 3PZ 0.08354 -0.08034 -0.18916 0.21309 -0.20840 61 9 C 1S -0.02368 0.00823 0.00000 0.00000 0.00000 62 2S -0.26455 0.24983 0.00000 0.00000 0.00000 63 2PX -0.05115 0.04664 -0.01283 0.00000 0.01283 64 2PY 0.05115 -0.04664 0.00000 -0.01283 0.01283 65 2PZ -0.00205 0.04664 0.01283 -0.01283 0.00000 66 3S 0.94543 -0.72596 0.00000 0.00000 0.00000 67 3PX 0.45360 -0.44666 0.04683 0.00000 -0.04683 68 3PY -0.45360 0.44666 0.00000 0.04683 -0.04683 69 3PZ -0.16581 -0.44666 -0.04683 0.04683 0.00000 70 4XX 0.18208 -0.03443 0.00127 0.00000 -0.00127 71 4YY 0.18208 -0.03443 0.00000 -0.00127 0.00127 72 4ZZ -0.39338 -0.03443 -0.00127 0.00127 0.00000 73 4XY -0.05690 0.24518 0.03630 -0.03630 0.00000 74 4XZ -0.04732 -0.24518 0.00000 -0.03630 0.03630 75 4YZ 0.04732 0.24518 -0.03630 0.00000 0.03630 76 10 H 1S -0.12868 -0.06280 -0.03198 0.00000 0.03198 77 2S 0.13838 -0.08611 -0.01608 0.00000 0.01608 78 3PX 0.06508 0.05587 -0.01922 0.00000 0.01922 79 3PY 0.03864 -0.08034 -0.20840 -0.21309 -0.18916 80 3PZ 0.08354 0.08034 -0.18916 -0.21309 -0.20840 81 11 H 1S -0.12868 -0.06280 0.00000 0.03198 -0.03198 82 2S 0.13838 -0.08611 0.00000 0.01608 -0.01608 83 3PX -0.03864 0.08034 -0.21309 -0.20840 -0.18916 84 3PY -0.06508 -0.05587 0.00000 -0.01922 0.01922 85 3PZ 0.08354 0.08034 0.21309 0.18916 0.20840 86 12 H 1S 0.03398 -0.06280 0.03198 -0.03198 0.00000 87 2S 0.04054 -0.08611 0.01608 -0.01608 0.00000 88 3PX -0.04542 0.08034 0.18916 0.20840 0.21309 89 3PY 0.04542 -0.08034 0.20840 0.18916 0.21309 90 3PZ -0.12781 0.05587 0.01922 -0.01922 0.00000 91 13 C 1S -0.02368 0.00823 0.00000 0.00000 0.00000 92 2S -0.26455 0.24983 0.00000 0.00000 0.00000 93 2PX 0.05115 -0.04664 -0.01283 0.00000 -0.01283 94 2PY -0.05115 0.04664 0.00000 -0.01283 -0.01283 95 2PZ -0.00205 0.04664 -0.01283 0.01283 0.00000 96 3S 0.94543 -0.72596 0.00000 0.00000 0.00000 97 3PX -0.45360 0.44666 0.04683 0.00000 0.04683 98 3PY 0.45360 -0.44666 0.00000 0.04683 0.04683 99 3PZ -0.16581 -0.44666 0.04683 -0.04683 0.00000 100 4XX 0.18208 -0.03443 -0.00127 0.00000 -0.00127 101 4YY 0.18208 -0.03443 0.00000 0.00127 0.00127 102 4ZZ -0.39338 -0.03443 0.00127 -0.00127 0.00000 103 4XY -0.05690 0.24518 -0.03630 0.03630 0.00000 104 4XZ 0.04732 0.24518 0.00000 -0.03630 -0.03630 105 4YZ -0.04732 -0.24518 -0.03630 0.00000 -0.03630 106 14 H 1S 0.03398 -0.06280 -0.03198 0.03198 0.00000 107 2S 0.04054 -0.08611 -0.01608 0.01608 0.00000 108 3PX 0.04542 -0.08034 0.18916 0.20840 -0.21309 109 3PY -0.04542 0.08034 0.20840 0.18916 -0.21309 110 3PZ -0.12781 0.05587 -0.01922 0.01922 0.00000 111 15 H 1S -0.12868 -0.06280 0.03198 0.00000 0.03198 112 2S 0.13838 -0.08611 0.01608 0.00000 0.01608 113 3PX -0.06508 -0.05587 -0.01922 0.00000 -0.01922 114 3PY -0.03864 0.08034 -0.20840 -0.21309 0.18916 115 3PZ 0.08354 0.08034 0.18916 0.21309 -0.20840 116 16 H 1S -0.12868 -0.06280 0.00000 -0.03198 -0.03198 117 2S 0.13838 -0.08611 0.00000 -0.01608 -0.01608 118 3PX 0.03864 -0.08034 -0.21309 -0.20840 0.18916 119 3PY 0.06508 0.05587 0.00000 -0.01922 -0.01922 120 3PZ 0.08354 0.08034 -0.21309 -0.18916 0.20840 121 17 P 1S 0.00000 0.05077 0.00000 0.00000 0.00000 122 2S 0.00000 -0.22554 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.02184 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.30592 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.03965 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 2.52287 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 2.25737 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 -0.36629 0.00000 0.00000 0.00000 135 5YY 0.00000 -0.36629 0.00000 0.00000 0.00000 136 5ZZ 0.00000 -0.36629 0.00000 0.00000 0.00000 137 5XY -0.04547 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (A2)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 1.85328 1.87433 1.87433 1.88005 1.88005 1 1 C 1S 0.00000 0.00000 0.00000 0.00693 0.00693 2 2S 0.00000 0.00000 0.00000 0.04744 0.04744 3 2PX 0.00000 0.02739 0.02652 -0.03022 0.06650 4 2PY 0.00000 0.00927 -0.03698 0.06650 -0.03022 5 2PZ 0.00000 -0.03666 0.01046 -0.03022 -0.03022 6 3S 0.00000 0.00000 0.00000 -0.30460 -0.30460 7 3PX 0.00000 -0.13644 -0.13211 0.36447 -0.22625 8 3PY 0.00000 -0.04619 0.18422 -0.22625 0.36447 9 3PZ 0.00000 0.18263 -0.05211 0.36447 0.36447 10 4XX 0.00000 0.00870 0.00842 -0.05178 0.08119 11 4YY 0.00000 0.00294 -0.01174 0.08119 -0.05178 12 4ZZ 0.00000 -0.01164 0.00332 -0.05178 -0.05178 13 4XY 0.00000 -0.24077 0.06870 -0.20994 -0.20994 14 4XZ 0.00000 0.06089 -0.24286 0.14444 -0.20994 15 4YZ 0.00000 0.17988 0.17417 -0.20994 0.14444 16 2 H 1S 0.00000 -0.19235 -0.18624 0.11531 -0.32348 17 2S 0.00000 0.04764 0.04613 -0.05460 -0.02239 18 3PX 0.00000 0.16072 0.15561 -0.12111 0.15375 19 3PY 0.20560 0.06111 -0.09778 0.07259 -0.07040 20 3PZ -0.20560 -0.09576 0.06423 -0.10543 -0.07040 21 3 H 1S 0.00000 -0.06512 0.25970 -0.32348 0.11531 22 2S 0.00000 0.01613 -0.06432 -0.02239 -0.05460 23 3PX -0.20560 0.10350 0.05081 -0.07040 0.07259 24 3PY 0.00000 0.05441 -0.21699 0.15375 -0.12111 25 3PZ 0.20560 -0.11523 -0.00403 -0.07040 -0.10543 26 4 H 1S 0.00000 0.25746 -0.07346 0.11531 0.11531 27 2S 0.00000 -0.06377 0.01819 -0.05460 -0.05460 28 3PX 0.20560 0.05412 0.10181 -0.10543 0.07259 29 3PY -0.20560 -0.00775 -0.11504 0.07259 -0.10543 30 3PZ 0.00000 -0.21512 0.06138 -0.12111 -0.12111 31 5 C 1S 0.00000 0.00000 0.00000 -0.00693 -0.00693 32 2S 0.00000 0.00000 0.00000 -0.04744 -0.04744 33 2PX 0.00000 -0.02739 -0.02652 -0.03022 0.06650 34 2PY 0.00000 -0.00927 0.03698 0.06650 -0.03022 35 2PZ 0.00000 -0.03666 0.01046 0.03022 0.03022 36 3S 0.00000 0.00000 0.00000 0.30460 0.30460 37 3PX 0.00000 0.13644 0.13211 0.36447 -0.22625 38 3PY 0.00000 0.04619 -0.18422 -0.22625 0.36447 39 3PZ 0.00000 0.18263 -0.05211 -0.36447 -0.36447 40 4XX 0.00000 0.00870 0.00842 0.05178 -0.08119 41 4YY 0.00000 0.00294 -0.01174 -0.08119 0.05178 42 4ZZ 0.00000 -0.01164 0.00332 0.05178 0.05178 43 4XY 0.00000 -0.24077 0.06870 0.20994 0.20994 44 4XZ 0.00000 -0.06089 0.24286 0.14444 -0.20994 45 4YZ 0.00000 -0.17988 -0.17417 -0.20994 0.14444 46 6 H 1S 0.00000 -0.06512 0.25970 0.32348 -0.11531 47 2S 0.00000 0.01613 -0.06432 0.02239 0.05460 48 3PX 0.20560 -0.10350 -0.05081 -0.07040 0.07259 49 3PY 0.00000 -0.05441 0.21699 0.15375 -0.12111 50 3PZ 0.20560 -0.11523 -0.00403 0.07040 0.10543 51 7 H 1S 0.00000 0.25746 -0.07346 -0.11531 -0.11531 52 2S 0.00000 -0.06377 0.01819 0.05460 0.05460 53 3PX -0.20560 -0.05412 -0.10181 -0.10543 0.07259 54 3PY 0.20560 0.00775 0.11504 0.07259 -0.10543 55 3PZ 0.00000 -0.21512 0.06138 0.12111 0.12111 56 8 H 1S 0.00000 -0.19235 -0.18624 -0.11531 0.32348 57 2S 0.00000 0.04764 0.04613 0.05460 0.02239 58 3PX 0.00000 -0.16072 -0.15561 -0.12111 0.15375 59 3PY -0.20560 -0.06111 0.09778 0.07259 -0.07040 60 3PZ -0.20560 -0.09576 0.06423 0.10543 0.07040 61 9 C 1S 0.00000 0.00000 0.00000 0.00693 -0.00693 62 2S 0.00000 0.00000 0.00000 0.04744 -0.04744 63 2PX 0.00000 -0.02739 -0.02652 0.03022 0.06650 64 2PY 0.00000 0.00927 -0.03698 0.06650 0.03022 65 2PZ 0.00000 0.03666 -0.01046 0.03022 -0.03022 66 3S 0.00000 0.00000 0.00000 -0.30460 0.30460 67 3PX 0.00000 0.13644 0.13211 -0.36447 -0.22625 68 3PY 0.00000 -0.04619 0.18422 -0.22625 -0.36447 69 3PZ 0.00000 -0.18263 0.05211 -0.36447 0.36447 70 4XX 0.00000 0.00870 0.00842 -0.05178 -0.08119 71 4YY 0.00000 0.00294 -0.01174 0.08119 0.05178 72 4ZZ 0.00000 -0.01164 0.00332 -0.05178 0.05178 73 4XY 0.00000 0.24077 -0.06870 0.20994 -0.20994 74 4XZ 0.00000 0.06089 -0.24286 0.14444 0.20994 75 4YZ 0.00000 -0.17988 -0.17417 0.20994 0.14444 76 10 H 1S 0.00000 -0.19235 -0.18624 0.11531 0.32348 77 2S 0.00000 0.04764 0.04613 -0.05460 0.02239 78 3PX 0.00000 -0.16072 -0.15561 0.12111 0.15375 79 3PY 0.20560 0.06111 -0.09778 0.07259 0.07040 80 3PZ 0.20560 0.09576 -0.06423 0.10543 -0.07040 81 11 H 1S 0.00000 -0.06512 0.25970 -0.32348 -0.11531 82 2S 0.00000 0.01613 -0.06432 -0.02239 0.05460 83 3PX 0.20560 -0.10350 -0.05081 0.07040 0.07259 84 3PY 0.00000 0.05441 -0.21699 0.15375 0.12111 85 3PZ -0.20560 0.11523 0.00403 0.07040 -0.10543 86 12 H 1S 0.00000 0.25746 -0.07346 0.11531 -0.11531 87 2S 0.00000 -0.06377 0.01819 -0.05460 0.05460 88 3PX -0.20560 -0.05412 -0.10181 0.10543 0.07259 89 3PY -0.20560 -0.00775 -0.11504 0.07259 0.10543 90 3PZ 0.00000 0.21512 -0.06138 0.12111 -0.12111 91 13 C 1S 0.00000 0.00000 0.00000 -0.00693 0.00693 92 2S 0.00000 0.00000 0.00000 -0.04744 0.04744 93 2PX 0.00000 0.02739 0.02652 0.03022 0.06650 94 2PY 0.00000 -0.00927 0.03698 0.06650 0.03022 95 2PZ 0.00000 0.03666 -0.01046 -0.03022 0.03022 96 3S 0.00000 0.00000 0.00000 0.30460 -0.30460 97 3PX 0.00000 -0.13644 -0.13211 -0.36447 -0.22625 98 3PY 0.00000 0.04619 -0.18422 -0.22625 -0.36447 99 3PZ 0.00000 -0.18263 0.05211 0.36447 -0.36447 100 4XX 0.00000 0.00870 0.00842 0.05178 0.08119 101 4YY 0.00000 0.00294 -0.01174 -0.08119 -0.05178 102 4ZZ 0.00000 -0.01164 0.00332 0.05178 -0.05178 103 4XY 0.00000 0.24077 -0.06870 -0.20994 0.20994 104 4XZ 0.00000 -0.06089 0.24286 0.14444 0.20994 105 4YZ 0.00000 0.17988 0.17417 0.20994 0.14444 106 14 H 1S 0.00000 0.25746 -0.07346 -0.11531 0.11531 107 2S 0.00000 -0.06377 0.01819 0.05460 -0.05460 108 3PX 0.20560 0.05412 0.10181 0.10543 0.07259 109 3PY 0.20560 0.00775 0.11504 0.07259 0.10543 110 3PZ 0.00000 0.21512 -0.06138 -0.12111 0.12111 111 15 H 1S 0.00000 -0.19235 -0.18624 -0.11531 -0.32348 112 2S 0.00000 0.04764 0.04613 0.05460 -0.02239 113 3PX 0.00000 0.16072 0.15561 0.12111 0.15375 114 3PY -0.20560 -0.06111 0.09778 0.07259 0.07040 115 3PZ 0.20560 0.09576 -0.06423 -0.10543 0.07040 116 16 H 1S 0.00000 -0.06512 0.25970 0.32348 0.11531 117 2S 0.00000 0.01613 -0.06432 0.02239 -0.05460 118 3PX -0.20560 0.10350 0.05081 0.07040 0.07259 119 3PY 0.00000 -0.05441 0.21699 0.15375 0.12111 120 3PZ -0.20560 0.11523 0.00403 -0.07040 0.10543 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.05420 124 2PY 0.00000 0.00000 0.00000 -0.05420 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.27017 128 3PY 0.00000 0.00000 0.00000 0.27017 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.96836 132 4PY 0.00000 0.00000 0.00000 0.96836 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.01842 0.01784 0.00000 0.00000 135 5YY 0.00000 0.00624 -0.02487 0.00000 0.00000 136 5ZZ 0.00000 -0.02466 0.00704 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.14209 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.14209 96 97 98 99 100 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.88005 1.93274 1.93274 1.93274 1.96549 1 1 C 1S 0.00693 0.00000 0.00000 0.00000 0.01828 2 2S 0.04744 0.00000 0.00000 0.00000 0.13628 3 2PX -0.03022 0.00000 -0.09003 -0.09003 -0.07175 4 2PY -0.03022 -0.09003 0.00000 0.09003 0.02517 5 2PZ 0.06650 0.09003 0.09003 0.00000 0.02517 6 3S -0.30460 0.00000 0.00000 0.00000 -0.39075 7 3PX 0.36447 0.00000 0.31218 0.31218 0.42366 8 3PY 0.36447 0.31218 0.00000 -0.31218 0.18382 9 3PZ -0.22625 -0.31218 -0.31218 0.00000 0.18382 10 4XX -0.05178 0.00000 -0.01814 -0.01814 0.00055 11 4YY -0.05178 -0.01814 0.00000 0.01814 -0.02938 12 4ZZ 0.08119 0.01814 0.01814 0.00000 -0.02938 13 4XY 0.14444 0.25516 0.25516 0.00000 -0.17186 14 4XZ -0.20994 -0.25516 0.00000 0.25516 -0.17186 15 4YZ -0.20994 0.00000 -0.25516 -0.25516 -0.37134 16 2 H 1S 0.11531 0.00000 0.28047 0.28047 0.08379 17 2S -0.05460 0.00000 0.00088 0.00088 0.03055 18 3PX -0.12111 0.00000 -0.13835 -0.13835 -0.06846 19 3PY -0.10543 -0.03582 0.00490 0.12754 -0.01153 20 3PZ 0.07259 0.03582 0.12754 0.00490 -0.01153 21 3 H 1S 0.11531 0.28047 0.00000 -0.28047 -0.10694 22 2S -0.05460 0.00088 0.00000 -0.00088 -0.00054 23 3PX -0.10543 0.00490 -0.03582 -0.12754 -0.11558 24 3PY -0.12111 -0.13835 0.00000 0.13835 -0.02962 25 3PZ 0.07259 0.12754 0.03582 -0.00490 -0.10201 26 4 H 1S -0.32348 -0.28047 -0.28047 0.00000 -0.10694 27 2S -0.02239 -0.00088 -0.00088 0.00000 -0.00054 28 3PX -0.07040 -0.00490 -0.12754 -0.03582 -0.11558 29 3PY -0.07040 -0.12754 -0.00490 0.03582 -0.10201 30 3PZ 0.15375 0.13835 0.13835 0.00000 -0.02962 31 5 C 1S 0.00693 0.00000 0.00000 0.00000 -0.01828 32 2S 0.04744 0.00000 0.00000 0.00000 -0.13628 33 2PX 0.03022 0.00000 -0.09003 0.09003 -0.07175 34 2PY 0.03022 -0.09003 0.00000 -0.09003 0.02517 35 2PZ 0.06650 -0.09003 -0.09003 0.00000 -0.02517 36 3S -0.30460 0.00000 0.00000 0.00000 0.39075 37 3PX -0.36447 0.00000 0.31218 -0.31218 0.42366 38 3PY -0.36447 0.31218 0.00000 0.31218 0.18382 39 3PZ -0.22625 0.31218 0.31218 0.00000 -0.18382 40 4XX -0.05178 0.00000 0.01814 -0.01814 -0.00055 41 4YY -0.05178 0.01814 0.00000 0.01814 0.02938 42 4ZZ 0.08119 -0.01814 -0.01814 0.00000 0.02938 43 4XY 0.14444 -0.25516 -0.25516 0.00000 0.17186 44 4XZ 0.20994 -0.25516 0.00000 -0.25516 -0.17186 45 4YZ 0.20994 0.00000 -0.25516 0.25516 -0.37134 46 6 H 1S 0.11531 -0.28047 0.00000 -0.28047 0.10694 47 2S -0.05460 -0.00088 0.00000 -0.00088 0.00054 48 3PX 0.10543 0.00490 -0.03582 0.12754 -0.11558 49 3PY 0.12111 -0.13835 0.00000 -0.13835 -0.02962 50 3PZ 0.07259 -0.12754 -0.03582 -0.00490 0.10201 51 7 H 1S -0.32348 0.28047 0.28047 0.00000 0.10694 52 2S -0.02239 0.00088 0.00088 0.00000 0.00054 53 3PX 0.07040 -0.00490 -0.12754 0.03582 -0.11558 54 3PY 0.07040 -0.12754 -0.00490 -0.03582 -0.10201 55 3PZ 0.15375 -0.13835 -0.13835 0.00000 0.02962 56 8 H 1S 0.11531 0.00000 -0.28047 0.28047 -0.08379 57 2S -0.05460 0.00000 -0.00088 0.00088 -0.03055 58 3PX 0.12111 0.00000 -0.13835 0.13835 -0.06846 59 3PY 0.10543 -0.03582 0.00490 -0.12754 -0.01153 60 3PZ 0.07259 -0.03582 -0.12754 0.00490 0.01153 61 9 C 1S -0.00693 0.00000 0.00000 0.00000 -0.01828 62 2S -0.04744 0.00000 0.00000 0.00000 -0.13628 63 2PX -0.03022 0.00000 0.09003 -0.09003 -0.07175 64 2PY 0.03022 0.09003 0.00000 -0.09003 -0.02517 65 2PZ 0.06650 0.09003 -0.09003 0.00000 0.02517 66 3S 0.30460 0.00000 0.00000 0.00000 0.39075 67 3PX 0.36447 0.00000 -0.31218 0.31218 0.42366 68 3PY -0.36447 -0.31218 0.00000 0.31218 -0.18382 69 3PZ -0.22625 -0.31218 0.31218 0.00000 0.18382 70 4XX 0.05178 0.00000 -0.01814 0.01814 -0.00055 71 4YY 0.05178 0.01814 0.00000 -0.01814 0.02938 72 4ZZ -0.08119 -0.01814 0.01814 0.00000 0.02938 73 4XY 0.14444 0.25516 -0.25516 0.00000 -0.17186 74 4XZ 0.20994 0.25516 0.00000 -0.25516 0.17186 75 4YZ -0.20994 0.00000 0.25516 -0.25516 -0.37134 76 10 H 1S -0.11531 0.00000 0.28047 -0.28047 -0.08379 77 2S 0.05460 0.00000 0.00088 -0.00088 -0.03055 78 3PX -0.12111 0.00000 0.13835 -0.13835 -0.06846 79 3PY 0.10543 0.03582 0.00490 -0.12754 0.01153 80 3PZ 0.07259 0.03582 -0.12754 0.00490 -0.01153 81 11 H 1S -0.11531 -0.28047 0.00000 0.28047 0.10694 82 2S 0.05460 -0.00088 0.00000 0.00088 0.00054 83 3PX -0.10543 0.00490 0.03582 -0.12754 -0.11558 84 3PY 0.12111 0.13835 0.00000 -0.13835 0.02962 85 3PZ 0.07259 0.12754 -0.03582 -0.00490 -0.10201 86 12 H 1S 0.32348 0.28047 -0.28047 0.00000 0.10694 87 2S 0.02239 0.00088 -0.00088 0.00000 0.00054 88 3PX -0.07040 -0.00490 0.12754 -0.03582 -0.11558 89 3PY 0.07040 0.12754 -0.00490 -0.03582 0.10201 90 3PZ 0.15375 0.13835 -0.13835 0.00000 -0.02962 91 13 C 1S -0.00693 0.00000 0.00000 0.00000 0.01828 92 2S -0.04744 0.00000 0.00000 0.00000 0.13628 93 2PX 0.03022 0.00000 0.09003 0.09003 -0.07175 94 2PY -0.03022 0.09003 0.00000 0.09003 -0.02517 95 2PZ 0.06650 -0.09003 0.09003 0.00000 -0.02517 96 3S 0.30460 0.00000 0.00000 0.00000 -0.39075 97 3PX -0.36447 0.00000 -0.31218 -0.31218 0.42366 98 3PY 0.36447 -0.31218 0.00000 -0.31218 -0.18382 99 3PZ -0.22625 0.31218 -0.31218 0.00000 -0.18382 100 4XX 0.05178 0.00000 0.01814 0.01814 0.00055 101 4YY 0.05178 -0.01814 0.00000 -0.01814 -0.02938 102 4ZZ -0.08119 0.01814 -0.01814 0.00000 -0.02938 103 4XY 0.14444 -0.25516 0.25516 0.00000 0.17186 104 4XZ -0.20994 0.25516 0.00000 0.25516 0.17186 105 4YZ 0.20994 0.00000 0.25516 0.25516 -0.37134 106 14 H 1S 0.32348 -0.28047 0.28047 0.00000 -0.10694 107 2S 0.02239 -0.00088 0.00088 0.00000 -0.00054 108 3PX 0.07040 -0.00490 0.12754 0.03582 -0.11558 109 3PY -0.07040 0.12754 -0.00490 0.03582 0.10201 110 3PZ 0.15375 -0.13835 0.13835 0.00000 0.02962 111 15 H 1S -0.11531 0.00000 -0.28047 -0.28047 0.08379 112 2S 0.05460 0.00000 -0.00088 -0.00088 0.03055 113 3PX 0.12111 0.00000 0.13835 0.13835 -0.06846 114 3PY -0.10543 0.03582 0.00490 0.12754 0.01153 115 3PZ 0.07259 -0.03582 0.12754 0.00490 0.01153 116 16 H 1S -0.11531 0.28047 0.00000 0.28047 -0.10694 117 2S 0.05460 0.00088 0.00000 0.00088 -0.00054 118 3PX 0.10543 0.00490 0.03582 0.12754 -0.11558 119 3PY -0.12111 0.13835 0.00000 0.13835 0.02962 120 3PZ 0.07259 -0.12754 0.03582 -0.00490 0.10201 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.13721 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.05420 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.74305 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.27017 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00566 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.96836 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.14209 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.50706 101 102 103 104 105 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.96549 1.96549 2.14688 2.14688 2.14688 1 1 C 1S 0.01828 0.01828 0.00000 0.00000 0.00000 2 2S 0.13628 0.13628 0.00000 0.00000 0.00000 3 2PX 0.02517 0.02517 -0.02185 -0.02185 0.00000 4 2PY 0.02517 -0.07175 0.00000 0.02185 -0.02185 5 2PZ -0.07175 0.02517 0.02185 0.00000 0.02185 6 3S -0.39075 -0.39075 0.00000 0.00000 0.00000 7 3PX 0.18382 0.18382 0.25906 0.25906 0.00000 8 3PY 0.18382 0.42366 0.00000 -0.25906 0.25906 9 3PZ 0.42366 0.18382 -0.25906 0.00000 -0.25906 10 4XX -0.02938 -0.02938 -0.16185 -0.16185 0.00000 11 4YY -0.02938 0.00055 0.00000 0.16185 -0.16185 12 4ZZ 0.00055 -0.02938 0.16185 0.00000 0.16185 13 4XY -0.37134 -0.17186 -0.11841 0.00000 -0.11841 14 4XZ -0.17186 -0.37134 0.00000 -0.11841 0.11841 15 4YZ -0.17186 -0.17186 0.11841 0.11841 0.00000 16 2 H 1S -0.10694 -0.10694 -0.02659 -0.02659 0.00000 17 2S -0.00054 -0.00054 0.21926 0.21926 0.00000 18 3PX -0.02962 -0.02962 -0.24465 -0.24465 0.00000 19 3PY -0.10201 -0.11558 -0.20644 -0.07699 -0.13040 20 3PZ -0.11558 -0.10201 -0.07699 -0.20644 0.13040 21 3 H 1S -0.10694 0.08379 0.00000 0.02659 -0.02659 22 2S -0.00054 0.03055 0.00000 -0.21926 0.21926 23 3PX -0.10201 -0.01153 -0.13040 0.07699 -0.20644 24 3PY -0.02962 -0.06846 0.00000 0.24465 -0.24465 25 3PZ -0.11558 -0.01153 0.13040 0.20644 -0.07699 26 4 H 1S 0.08379 -0.10694 0.02659 0.00000 0.02659 27 2S 0.03055 -0.00054 -0.21926 0.00000 -0.21926 28 3PX -0.01153 -0.10201 0.07699 -0.13040 0.20644 29 3PY -0.01153 -0.11558 0.20644 0.13040 0.07699 30 3PZ -0.06846 -0.02962 0.24465 0.00000 0.24465 31 5 C 1S 0.01828 -0.01828 0.00000 0.00000 0.00000 32 2S 0.13628 -0.13628 0.00000 0.00000 0.00000 33 2PX -0.02517 0.02517 -0.02185 0.02185 0.00000 34 2PY -0.02517 -0.07175 0.00000 -0.02185 -0.02185 35 2PZ -0.07175 -0.02517 -0.02185 0.00000 -0.02185 36 3S -0.39075 0.39075 0.00000 0.00000 0.00000 37 3PX -0.18382 0.18382 0.25906 -0.25906 0.00000 38 3PY -0.18382 0.42366 0.00000 0.25906 0.25906 39 3PZ 0.42366 -0.18382 0.25906 0.00000 0.25906 40 4XX -0.02938 0.02938 0.16185 -0.16185 0.00000 41 4YY -0.02938 -0.00055 0.00000 0.16185 0.16185 42 4ZZ 0.00055 0.02938 -0.16185 0.00000 -0.16185 43 4XY -0.37134 0.17186 0.11841 0.00000 0.11841 44 4XZ 0.17186 -0.37134 0.00000 0.11841 0.11841 45 4YZ 0.17186 -0.17186 0.11841 -0.11841 0.00000 46 6 H 1S -0.10694 -0.08379 0.00000 0.02659 0.02659 47 2S -0.00054 -0.03055 0.00000 -0.21926 -0.21926 48 3PX 0.10201 -0.01153 -0.13040 -0.07699 -0.20644 49 3PY 0.02962 -0.06846 0.00000 -0.24465 -0.24465 50 3PZ -0.11558 0.01153 -0.13040 0.20644 0.07699 51 7 H 1S 0.08379 0.10694 -0.02659 0.00000 -0.02659 52 2S 0.03055 0.00054 0.21926 0.00000 0.21926 53 3PX 0.01153 -0.10201 0.07699 0.13040 0.20644 54 3PY 0.01153 -0.11558 0.20644 -0.13040 0.07699 55 3PZ -0.06846 0.02962 -0.24465 0.00000 -0.24465 56 8 H 1S -0.10694 0.10694 0.02659 -0.02659 0.00000 57 2S -0.00054 0.00054 -0.21926 0.21926 0.00000 58 3PX 0.02962 -0.02962 -0.24465 0.24465 0.00000 59 3PY 0.10201 -0.11558 -0.20644 0.07699 -0.13040 60 3PZ -0.11558 0.10201 0.07699 -0.20644 -0.13040 61 9 C 1S -0.01828 0.01828 0.00000 0.00000 0.00000 62 2S -0.13628 0.13628 0.00000 0.00000 0.00000 63 2PX 0.02517 -0.02517 0.02185 -0.02185 0.00000 64 2PY -0.02517 -0.07175 0.00000 -0.02185 0.02185 65 2PZ -0.07175 -0.02517 -0.02185 0.00000 0.02185 66 3S 0.39075 -0.39075 0.00000 0.00000 0.00000 67 3PX 0.18382 -0.18382 -0.25906 0.25906 0.00000 68 3PY -0.18382 0.42366 0.00000 0.25906 -0.25906 69 3PZ 0.42366 -0.18382 0.25906 0.00000 -0.25906 70 4XX 0.02938 -0.02938 -0.16185 0.16185 0.00000 71 4YY 0.02938 0.00055 0.00000 -0.16185 0.16185 72 4ZZ -0.00055 -0.02938 0.16185 0.00000 -0.16185 73 4XY -0.37134 0.17186 0.11841 0.00000 -0.11841 74 4XZ 0.17186 -0.37134 0.00000 0.11841 -0.11841 75 4YZ -0.17186 0.17186 -0.11841 0.11841 0.00000 76 10 H 1S 0.10694 -0.10694 -0.02659 0.02659 0.00000 77 2S 0.00054 -0.00054 0.21926 -0.21926 0.00000 78 3PX -0.02962 0.02962 0.24465 -0.24465 0.00000 79 3PY 0.10201 -0.11558 -0.20644 0.07699 0.13040 80 3PZ -0.11558 0.10201 0.07699 -0.20644 0.13040 81 11 H 1S 0.10694 0.08379 0.00000 -0.02659 0.02659 82 2S 0.00054 0.03055 0.00000 0.21926 -0.21926 83 3PX -0.10201 0.01153 0.13040 0.07699 -0.20644 84 3PY 0.02962 -0.06846 0.00000 -0.24465 0.24465 85 3PZ -0.11558 0.01153 -0.13040 0.20644 -0.07699 86 12 H 1S -0.08379 -0.10694 0.02659 0.00000 -0.02659 87 2S -0.03055 -0.00054 -0.21926 0.00000 0.21926 88 3PX -0.01153 0.10201 -0.07699 -0.13040 0.20644 89 3PY 0.01153 -0.11558 0.20644 -0.13040 -0.07699 90 3PZ -0.06846 0.02962 -0.24465 0.00000 0.24465 91 13 C 1S -0.01828 -0.01828 0.00000 0.00000 0.00000 92 2S -0.13628 -0.13628 0.00000 0.00000 0.00000 93 2PX -0.02517 -0.02517 0.02185 0.02185 0.00000 94 2PY 0.02517 -0.07175 0.00000 0.02185 0.02185 95 2PZ -0.07175 0.02517 0.02185 0.00000 -0.02185 96 3S 0.39075 0.39075 0.00000 0.00000 0.00000 97 3PX -0.18382 -0.18382 -0.25906 -0.25906 0.00000 98 3PY 0.18382 0.42366 0.00000 -0.25906 -0.25906 99 3PZ 0.42366 0.18382 -0.25906 0.00000 0.25906 100 4XX 0.02938 0.02938 0.16185 0.16185 0.00000 101 4YY 0.02938 -0.00055 0.00000 -0.16185 -0.16185 102 4ZZ -0.00055 0.02938 -0.16185 0.00000 0.16185 103 4XY -0.37134 -0.17186 -0.11841 0.00000 0.11841 104 4XZ -0.17186 -0.37134 0.00000 -0.11841 -0.11841 105 4YZ 0.17186 0.17186 -0.11841 -0.11841 0.00000 106 14 H 1S -0.08379 0.10694 -0.02659 0.00000 0.02659 107 2S -0.03055 0.00054 0.21926 0.00000 -0.21926 108 3PX 0.01153 0.10201 -0.07699 0.13040 0.20644 109 3PY -0.01153 -0.11558 0.20644 0.13040 -0.07699 110 3PZ -0.06846 -0.02962 0.24465 0.00000 -0.24465 111 15 H 1S 0.10694 0.10694 0.02659 0.02659 0.00000 112 2S 0.00054 0.00054 -0.21926 -0.21926 0.00000 113 3PX 0.02962 0.02962 0.24465 0.24465 0.00000 114 3PY -0.10201 -0.11558 -0.20644 -0.07699 0.13040 115 3PZ -0.11558 -0.10201 -0.07699 -0.20644 -0.13040 116 16 H 1S 0.10694 -0.08379 0.00000 -0.02659 -0.02659 117 2S 0.00054 -0.03055 0.00000 0.21926 0.21926 118 3PX 0.10201 0.01153 0.13040 -0.07699 -0.20644 119 3PY -0.02962 -0.06846 0.00000 0.24465 0.24465 120 3PZ -0.11558 -0.01153 0.13040 0.20644 0.07699 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.13721 0.00000 0.00000 0.00000 125 2PZ -0.13721 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.74305 0.00000 0.00000 0.00000 129 3PZ 0.74305 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00566 0.00000 0.00000 0.00000 133 4PZ 0.00566 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 5XY 0.50706 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.50706 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.19120 2.19120 2.19120 2.19421 2.19421 1 1 C 1S 0.01176 0.01176 0.01176 0.00000 0.00000 2 2S 0.22462 0.22462 0.22462 0.00000 0.00000 3 2PX 0.00556 -0.04712 -0.04712 0.00968 -0.05937 4 2PY -0.04712 0.00556 -0.04712 0.04658 0.03807 5 2PZ -0.04712 -0.04712 0.00556 -0.05626 0.02130 6 3S -0.55221 -0.55221 -0.55221 0.00000 0.00000 7 3PX 0.24653 0.13094 0.13094 0.02493 -0.15288 8 3PY 0.13094 0.24653 0.13094 0.11993 0.09803 9 3PZ 0.13094 0.13094 0.24653 -0.14486 0.05484 10 4XX -0.11184 0.01156 0.01156 -0.02276 0.13956 11 4YY 0.01156 -0.11184 0.01156 -0.10949 -0.08949 12 4ZZ 0.01156 0.01156 -0.11184 0.13225 -0.05007 13 4XY -0.16466 -0.16466 0.10468 -0.19985 0.07566 14 4XZ -0.16466 0.10468 -0.16466 0.16545 0.13524 15 4YZ 0.10468 -0.16466 -0.16466 0.03440 -0.21091 16 2 H 1S -0.06128 0.07521 0.07521 -0.01584 0.09715 17 2S 0.20190 -0.13478 -0.13478 0.03602 -0.22083 18 3PX -0.19817 0.13429 0.13429 -0.02825 0.17319 19 3PY -0.17741 -0.06128 0.20016 -0.17617 0.15197 20 3PZ -0.17741 0.20016 -0.06128 0.11876 0.20007 21 3 H 1S 0.07521 -0.06128 0.07521 -0.07621 -0.06229 22 2S -0.13478 0.20190 -0.13478 0.17324 0.14161 23 3PX -0.06128 -0.17741 0.20016 -0.23265 0.00281 24 3PY 0.13429 -0.19817 0.13429 -0.13587 -0.11106 25 3PZ 0.20016 -0.17741 -0.06128 -0.04352 -0.22856 26 4 H 1S 0.07521 0.07521 -0.06128 0.09205 -0.03485 27 2S -0.13478 -0.13478 0.20190 -0.20925 0.07922 28 3PX -0.06128 0.20016 -0.17741 0.21970 0.07659 29 3PY 0.20016 -0.06128 -0.17741 0.11389 -0.20288 30 3PZ 0.13429 0.13429 -0.19817 0.16411 -0.06213 31 5 C 1S -0.01176 -0.01176 0.01176 0.00000 0.00000 32 2S -0.22462 -0.22462 0.22462 0.00000 0.00000 33 2PX 0.00556 -0.04712 0.04712 -0.00968 0.05937 34 2PY -0.04712 0.00556 0.04712 -0.04658 -0.03807 35 2PZ 0.04712 0.04712 0.00556 -0.05626 0.02130 36 3S 0.55221 0.55221 -0.55221 0.00000 0.00000 37 3PX 0.24653 0.13094 -0.13094 -0.02493 0.15288 38 3PY 0.13094 0.24653 -0.13094 -0.11993 -0.09803 39 3PZ -0.13094 -0.13094 0.24653 -0.14486 0.05484 40 4XX 0.11184 -0.01156 0.01156 -0.02276 0.13956 41 4YY -0.01156 0.11184 0.01156 -0.10949 -0.08949 42 4ZZ -0.01156 -0.01156 -0.11184 0.13225 -0.05007 43 4XY 0.16466 0.16466 0.10468 -0.19985 0.07566 44 4XZ -0.16466 0.10468 0.16466 -0.16545 -0.13524 45 4YZ 0.10468 -0.16466 0.16466 -0.03440 0.21091 46 6 H 1S -0.07521 0.06128 0.07521 -0.07621 -0.06229 47 2S 0.13478 -0.20190 -0.13478 0.17324 0.14161 48 3PX -0.06128 -0.17741 -0.20016 0.23265 -0.00281 49 3PY 0.13429 -0.19817 -0.13429 0.13587 0.11106 50 3PZ -0.20016 0.17741 -0.06128 -0.04352 -0.22856 51 7 H 1S -0.07521 -0.07521 -0.06128 0.09205 -0.03485 52 2S 0.13478 0.13478 0.20190 -0.20925 0.07922 53 3PX -0.06128 0.20016 0.17741 -0.21970 -0.07659 54 3PY 0.20016 -0.06128 0.17741 -0.11389 0.20288 55 3PZ -0.13429 -0.13429 -0.19817 0.16411 -0.06213 56 8 H 1S 0.06128 -0.07521 0.07521 -0.01584 0.09715 57 2S -0.20190 0.13478 -0.13478 0.03602 -0.22083 58 3PX -0.19817 0.13429 -0.13429 0.02825 -0.17319 59 3PY -0.17741 -0.06128 -0.20016 0.17617 -0.15197 60 3PZ 0.17741 -0.20016 -0.06128 0.11876 0.20007 61 9 C 1S -0.01176 0.01176 -0.01176 0.00000 0.00000 62 2S -0.22462 0.22462 -0.22462 0.00000 0.00000 63 2PX 0.00556 0.04712 -0.04712 -0.00968 0.05937 64 2PY 0.04712 0.00556 0.04712 0.04658 0.03807 65 2PZ -0.04712 0.04712 0.00556 0.05626 -0.02130 66 3S 0.55221 -0.55221 0.55221 0.00000 0.00000 67 3PX 0.24653 -0.13094 0.13094 -0.02493 0.15288 68 3PY -0.13094 0.24653 -0.13094 0.11993 0.09803 69 3PZ 0.13094 -0.13094 0.24653 0.14486 -0.05484 70 4XX 0.11184 0.01156 -0.01156 -0.02276 0.13956 71 4YY -0.01156 -0.11184 -0.01156 -0.10949 -0.08949 72 4ZZ -0.01156 0.01156 0.11184 0.13225 -0.05007 73 4XY -0.16466 0.16466 0.10468 0.19985 -0.07566 74 4XZ 0.16466 0.10468 0.16466 0.16545 0.13524 75 4YZ 0.10468 0.16466 -0.16466 -0.03440 0.21091 76 10 H 1S 0.06128 0.07521 -0.07521 -0.01584 0.09715 77 2S -0.20190 -0.13478 0.13478 0.03602 -0.22083 78 3PX -0.19817 -0.13429 0.13429 0.02825 -0.17319 79 3PY 0.17741 -0.06128 -0.20016 -0.17617 0.15197 80 3PZ -0.17741 -0.20016 -0.06128 -0.11876 -0.20007 81 11 H 1S -0.07521 -0.06128 -0.07521 -0.07621 -0.06229 82 2S 0.13478 0.20190 0.13478 0.17324 0.14161 83 3PX -0.06128 0.17741 0.20016 0.23265 -0.00281 84 3PY -0.13429 -0.19817 -0.13429 -0.13587 -0.11106 85 3PZ 0.20016 0.17741 -0.06128 0.04352 0.22856 86 12 H 1S -0.07521 0.07521 0.06128 0.09205 -0.03485 87 2S 0.13478 -0.13478 -0.20190 -0.20925 0.07922 88 3PX -0.06128 -0.20016 -0.17741 -0.21970 -0.07659 89 3PY -0.20016 -0.06128 0.17741 0.11389 -0.20288 90 3PZ 0.13429 -0.13429 -0.19817 -0.16411 0.06213 91 13 C 1S 0.01176 -0.01176 -0.01176 0.00000 0.00000 92 2S 0.22462 -0.22462 -0.22462 0.00000 0.00000 93 2PX 0.00556 0.04712 0.04712 0.00968 -0.05937 94 2PY 0.04712 0.00556 -0.04712 -0.04658 -0.03807 95 2PZ 0.04712 -0.04712 0.00556 0.05626 -0.02130 96 3S -0.55221 0.55221 0.55221 0.00000 0.00000 97 3PX 0.24653 -0.13094 -0.13094 0.02493 -0.15288 98 3PY -0.13094 0.24653 0.13094 -0.11993 -0.09803 99 3PZ -0.13094 0.13094 0.24653 0.14486 -0.05484 100 4XX -0.11184 -0.01156 -0.01156 -0.02276 0.13956 101 4YY 0.01156 0.11184 -0.01156 -0.10949 -0.08949 102 4ZZ 0.01156 -0.01156 0.11184 0.13225 -0.05007 103 4XY 0.16466 -0.16466 0.10468 0.19985 -0.07566 104 4XZ 0.16466 0.10468 -0.16466 -0.16545 -0.13524 105 4YZ 0.10468 0.16466 0.16466 0.03440 -0.21091 106 14 H 1S 0.07521 -0.07521 0.06128 0.09205 -0.03485 107 2S -0.13478 0.13478 -0.20190 -0.20925 0.07922 108 3PX -0.06128 -0.20016 0.17741 0.21970 0.07659 109 3PY -0.20016 -0.06128 -0.17741 -0.11389 0.20288 110 3PZ -0.13429 0.13429 -0.19817 -0.16411 0.06213 111 15 H 1S -0.06128 -0.07521 -0.07521 -0.01584 0.09715 112 2S 0.20190 0.13478 0.13478 0.03602 -0.22083 113 3PX -0.19817 -0.13429 -0.13429 -0.02825 0.17319 114 3PY 0.17741 -0.06128 0.20016 0.17617 -0.15197 115 3PZ 0.17741 0.20016 -0.06128 -0.11876 -0.20007 116 16 H 1S 0.07521 0.06128 -0.07521 -0.07621 -0.06229 117 2S -0.13478 -0.20190 0.13478 0.17324 0.14161 118 3PX -0.06128 0.17741 -0.20016 -0.23265 0.00281 119 3PY -0.13429 -0.19817 0.13429 0.13587 0.11106 120 3PZ -0.20016 -0.17741 -0.06128 0.04352 0.22856 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00098 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00098 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00098 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.03752 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.03752 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.03752 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.84035 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.84035 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.84035 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 -0.04568 0.28008 135 5YY 0.00000 0.00000 0.00000 -0.21972 -0.17960 136 5ZZ 0.00000 0.00000 0.00000 0.26539 -0.10048 137 5XY 0.00000 0.00000 0.32398 0.00000 0.00000 138 5XZ 0.00000 0.32398 0.00000 0.00000 0.00000 139 5YZ 0.32398 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 2.41961 2.47505 2.47505 2.47505 2.61141 1 1 C 1S -0.00095 0.00159 0.00159 0.00159 0.00000 2 2S -0.11931 -0.10180 -0.10180 -0.10180 0.00000 3 2PX 0.03555 -0.01174 -0.01174 0.02705 -0.01658 4 2PY 0.03555 0.02705 -0.01174 -0.01174 -0.01417 5 2PZ 0.03555 -0.01174 0.02705 -0.01174 0.03076 6 3S 0.26229 0.02239 0.02239 0.02239 0.00000 7 3PX 0.11817 -0.18594 -0.18594 -0.28801 -0.04966 8 3PY 0.11817 -0.28801 -0.18594 -0.18594 -0.04245 9 3PZ 0.11817 -0.18594 -0.28801 -0.18594 0.09211 10 4XX 0.02952 -0.02351 -0.02351 0.08741 -0.22192 11 4YY 0.02952 0.08741 -0.02351 -0.02351 -0.18968 12 4ZZ 0.02952 -0.02351 0.08741 -0.02351 0.41160 13 4XY 0.15926 -0.15008 -0.16108 -0.15008 0.07141 14 4XZ 0.15926 -0.16108 -0.15008 -0.15008 -0.03291 15 4YZ 0.15926 -0.15008 -0.15008 -0.16108 -0.03850 16 2 H 1S -0.01297 -0.02461 -0.02461 -0.02815 -0.00062 17 2S -0.08160 0.13751 0.13751 0.03816 -0.04008 18 3PX -0.26704 0.22883 0.22883 0.32911 -0.10034 19 3PY -0.10929 0.09099 0.11819 0.14280 0.17159 20 3PZ -0.10929 0.11819 0.09099 0.14280 -0.25030 21 3 H 1S -0.01297 -0.02815 -0.02461 -0.02461 -0.00053 22 2S -0.08160 0.03816 0.13751 0.13751 -0.03426 23 3PX -0.10929 0.14280 0.11819 0.09099 0.18862 24 3PY -0.26704 0.32911 0.22883 0.22883 -0.08576 25 3PZ -0.10929 0.14280 0.09099 0.11819 -0.25589 26 4 H 1S -0.01297 -0.02461 -0.02815 -0.02461 0.00115 27 2S -0.08160 0.13751 0.03816 0.13751 0.07434 28 3PX -0.10929 0.11819 0.14280 0.09099 0.08430 29 3PY -0.10929 0.09099 0.14280 0.11819 0.06168 30 3PZ -0.26704 0.22883 0.32911 0.22883 0.18610 31 5 C 1S -0.00095 -0.00159 0.00159 -0.00159 0.00000 32 2S -0.11931 0.10180 -0.10180 0.10180 0.00000 33 2PX -0.03555 -0.01174 0.01174 0.02705 0.01658 34 2PY -0.03555 0.02705 0.01174 -0.01174 0.01417 35 2PZ 0.03555 0.01174 0.02705 0.01174 0.03076 36 3S 0.26229 -0.02239 0.02239 -0.02239 0.00000 37 3PX -0.11817 -0.18594 0.18594 -0.28801 0.04966 38 3PY -0.11817 -0.28801 0.18594 -0.18594 0.04245 39 3PZ 0.11817 0.18594 -0.28801 0.18594 0.09211 40 4XX 0.02952 0.02351 -0.02351 -0.08741 -0.22192 41 4YY 0.02952 -0.08741 -0.02351 0.02351 -0.18968 42 4ZZ 0.02952 0.02351 0.08741 0.02351 0.41160 43 4XY 0.15926 0.15008 -0.16108 0.15008 0.07141 44 4XZ -0.15926 -0.16108 0.15008 -0.15008 0.03291 45 4YZ -0.15926 -0.15008 0.15008 -0.16108 0.03850 46 6 H 1S -0.01297 0.02815 -0.02461 0.02461 -0.00053 47 2S -0.08160 -0.03816 0.13751 -0.13751 -0.03426 48 3PX 0.10929 0.14280 -0.11819 0.09099 -0.18862 49 3PY 0.26704 0.32911 -0.22883 0.22883 0.08576 50 3PZ -0.10929 -0.14280 0.09099 -0.11819 -0.25589 51 7 H 1S -0.01297 0.02461 -0.02815 0.02461 0.00115 52 2S -0.08160 -0.13751 0.03816 -0.13751 0.07434 53 3PX 0.10929 0.11819 -0.14280 0.09099 -0.08430 54 3PY 0.10929 0.09099 -0.14280 0.11819 -0.06168 55 3PZ -0.26704 -0.22883 0.32911 -0.22883 0.18610 56 8 H 1S -0.01297 0.02461 -0.02461 0.02815 -0.00062 57 2S -0.08160 -0.13751 0.13751 -0.03816 -0.04008 58 3PX 0.26704 0.22883 -0.22883 0.32911 0.10034 59 3PY 0.10929 0.09099 -0.11819 0.14280 -0.17159 60 3PZ -0.10929 -0.11819 0.09099 -0.14280 -0.25030 61 9 C 1S -0.00095 0.00159 -0.00159 -0.00159 0.00000 62 2S -0.11931 -0.10180 0.10180 0.10180 0.00000 63 2PX -0.03555 0.01174 -0.01174 0.02705 0.01658 64 2PY 0.03555 0.02705 0.01174 0.01174 -0.01417 65 2PZ -0.03555 0.01174 0.02705 -0.01174 -0.03076 66 3S 0.26229 0.02239 -0.02239 -0.02239 0.00000 67 3PX -0.11817 0.18594 -0.18594 -0.28801 0.04966 68 3PY 0.11817 -0.28801 0.18594 0.18594 -0.04245 69 3PZ -0.11817 0.18594 -0.28801 -0.18594 -0.09211 70 4XX 0.02952 -0.02351 0.02351 -0.08741 -0.22192 71 4YY 0.02952 0.08741 0.02351 0.02351 -0.18968 72 4ZZ 0.02952 -0.02351 -0.08741 0.02351 0.41160 73 4XY -0.15926 0.15008 -0.16108 -0.15008 -0.07141 74 4XZ 0.15926 -0.16108 0.15008 0.15008 -0.03291 75 4YZ -0.15926 0.15008 -0.15008 -0.16108 0.03850 76 10 H 1S -0.01297 -0.02461 0.02461 0.02815 -0.00062 77 2S -0.08160 0.13751 -0.13751 -0.03816 -0.04008 78 3PX 0.26704 -0.22883 0.22883 0.32911 0.10034 79 3PY -0.10929 0.09099 -0.11819 -0.14280 0.17159 80 3PZ 0.10929 -0.11819 0.09099 0.14280 0.25030 81 11 H 1S -0.01297 -0.02815 0.02461 0.02461 -0.00053 82 2S -0.08160 0.03816 -0.13751 -0.13751 -0.03426 83 3PX 0.10929 -0.14280 0.11819 0.09099 -0.18862 84 3PY -0.26704 0.32911 -0.22883 -0.22883 -0.08576 85 3PZ 0.10929 -0.14280 0.09099 0.11819 0.25589 86 12 H 1S -0.01297 -0.02461 0.02815 0.02461 0.00115 87 2S -0.08160 0.13751 -0.03816 -0.13751 0.07434 88 3PX 0.10929 -0.11819 0.14280 0.09099 -0.08430 89 3PY -0.10929 0.09099 -0.14280 -0.11819 0.06168 90 3PZ 0.26704 -0.22883 0.32911 0.22883 -0.18610 91 13 C 1S -0.00095 -0.00159 -0.00159 0.00159 0.00000 92 2S -0.11931 0.10180 0.10180 -0.10180 0.00000 93 2PX 0.03555 0.01174 0.01174 0.02705 -0.01658 94 2PY -0.03555 0.02705 -0.01174 0.01174 0.01417 95 2PZ -0.03555 -0.01174 0.02705 0.01174 -0.03076 96 3S 0.26229 -0.02239 -0.02239 0.02239 0.00000 97 3PX 0.11817 0.18594 0.18594 -0.28801 -0.04966 98 3PY -0.11817 -0.28801 -0.18594 0.18594 0.04245 99 3PZ -0.11817 -0.18594 -0.28801 0.18594 -0.09211 100 4XX 0.02952 0.02351 0.02351 0.08741 -0.22192 101 4YY 0.02952 -0.08741 0.02351 -0.02351 -0.18968 102 4ZZ 0.02952 0.02351 -0.08741 -0.02351 0.41160 103 4XY -0.15926 -0.15008 -0.16108 0.15008 -0.07141 104 4XZ -0.15926 -0.16108 -0.15008 0.15008 0.03291 105 4YZ 0.15926 0.15008 0.15008 -0.16108 -0.03850 106 14 H 1S -0.01297 0.02461 0.02815 -0.02461 0.00115 107 2S -0.08160 -0.13751 -0.03816 0.13751 0.07434 108 3PX -0.10929 -0.11819 -0.14280 0.09099 0.08430 109 3PY 0.10929 0.09099 0.14280 -0.11819 -0.06168 110 3PZ 0.26704 0.22883 0.32911 -0.22883 -0.18610 111 15 H 1S -0.01297 0.02461 0.02461 -0.02815 -0.00062 112 2S -0.08160 -0.13751 -0.13751 0.03816 -0.04008 113 3PX -0.26704 -0.22883 -0.22883 0.32911 -0.10034 114 3PY 0.10929 0.09099 0.11819 -0.14280 -0.17159 115 3PZ 0.10929 0.11819 0.09099 -0.14280 0.25030 116 16 H 1S -0.01297 0.02815 0.02461 -0.02461 -0.00053 117 2S -0.08160 -0.03816 -0.13751 0.13751 -0.03426 118 3PX -0.10929 -0.14280 -0.11819 0.09099 0.18862 119 3PY 0.26704 0.32911 0.22883 -0.22883 0.08576 120 3PZ 0.10929 0.14280 0.09099 -0.11819 0.25589 121 17 P 1S 0.00362 0.00000 0.00000 0.00000 0.00000 122 2S 0.02239 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.00735 0.00000 124 2PY 0.00000 -0.00735 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.00735 0.00000 0.00000 126 3S 0.27160 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.05817 0.00000 128 3PY 0.00000 -0.05817 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.05817 0.00000 0.00000 130 4S -0.03234 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.22946 0.00000 132 4PY 0.00000 -0.22946 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.22946 0.00000 0.00000 134 5XX -0.05967 0.00000 0.00000 0.00000 -0.03895 135 5YY -0.05967 0.00000 0.00000 0.00000 -0.03329 136 5ZZ -0.05967 0.00000 0.00000 0.00000 0.07224 137 5XY 0.00000 0.00000 0.00311 0.00000 0.00000 138 5XZ 0.00000 0.00311 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00311 0.00000 116 117 118 119 120 (E)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 2.61141 2.65372 2.65372 2.65372 2.67394 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01079 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05636 3 2PX -0.02594 0.00000 -0.02429 -0.02429 -0.00699 4 2PY 0.02733 -0.02429 0.00000 0.02429 0.00354 5 2PZ -0.00139 0.02429 0.02429 0.00000 -0.00699 6 3S 0.00000 0.00000 0.00000 0.00000 -0.18685 7 3PX -0.07769 0.00000 0.26243 0.26243 0.17441 8 3PY 0.08185 0.26243 0.00000 -0.26243 -0.26644 9 3PZ -0.00417 -0.26243 -0.26243 0.00000 0.17441 10 4XX -0.34715 0.00000 0.31693 0.31693 0.20208 11 4YY 0.36577 0.31693 0.00000 -0.31693 -0.35522 12 4ZZ -0.01861 -0.31693 -0.31693 0.00000 0.20208 13 4XY -0.00323 -0.09614 -0.09614 0.00000 0.01198 14 4XZ 0.06345 0.09614 0.00000 -0.09614 -0.09453 15 4YZ -0.06023 0.00000 0.09614 0.09614 0.01198 16 2 H 1S -0.00097 0.00000 0.00916 0.00916 0.03015 17 2S -0.06270 0.00000 0.18098 0.18098 0.02843 18 3PX -0.15696 0.00000 0.10380 0.10380 0.14364 19 3PY -0.19641 -0.28745 -0.08570 0.20306 0.27286 20 3PZ 0.07329 0.28745 0.20306 -0.08570 -0.18322 21 3 H 1S 0.00102 0.00916 0.00000 -0.00916 -0.03812 22 2S 0.06606 0.18098 0.00000 -0.18098 -0.12691 23 3PX 0.18012 -0.08570 -0.28745 -0.20306 -0.07836 24 3PY 0.16538 0.10380 0.00000 -0.10380 -0.12785 25 3PZ -0.05040 0.20306 0.28745 0.08570 -0.07836 26 4 H 1S -0.00005 -0.00916 -0.00916 0.00000 0.03015 27 2S -0.00336 -0.18098 -0.18098 0.00000 0.02843 28 3PX 0.24681 0.08570 -0.20306 -0.28745 -0.18322 29 3PY -0.25341 -0.20306 0.08570 0.28745 0.27286 30 3PZ -0.00842 -0.10380 -0.10380 0.00000 0.14364 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 32 2S 0.00000 0.00000 0.00000 0.00000 0.05636 33 2PX 0.02594 0.00000 -0.02429 0.02429 -0.00699 34 2PY -0.02733 -0.02429 0.00000 -0.02429 0.00354 35 2PZ -0.00139 -0.02429 -0.02429 0.00000 0.00699 36 3S 0.00000 0.00000 0.00000 0.00000 0.18685 37 3PX 0.07769 0.00000 0.26243 -0.26243 0.17441 38 3PY -0.08185 0.26243 0.00000 0.26243 -0.26644 39 3PZ -0.00417 0.26243 0.26243 0.00000 -0.17441 40 4XX -0.34715 0.00000 -0.31693 0.31693 -0.20208 41 4YY 0.36577 -0.31693 0.00000 -0.31693 0.35522 42 4ZZ -0.01861 0.31693 0.31693 0.00000 -0.20208 43 4XY -0.00323 0.09614 0.09614 0.00000 -0.01198 44 4XZ -0.06345 0.09614 0.00000 0.09614 -0.09453 45 4YZ 0.06023 0.00000 0.09614 -0.09614 0.01198 46 6 H 1S 0.00102 -0.00916 0.00000 -0.00916 0.03812 47 2S 0.06606 -0.18098 0.00000 -0.18098 0.12691 48 3PX -0.18012 -0.08570 -0.28745 0.20306 -0.07836 49 3PY -0.16538 0.10380 0.00000 0.10380 -0.12785 50 3PZ -0.05040 -0.20306 -0.28745 0.08570 0.07836 51 7 H 1S -0.00005 0.00916 0.00916 0.00000 -0.03015 52 2S -0.00336 0.18098 0.18098 0.00000 -0.02843 53 3PX -0.24681 0.08570 -0.20306 0.28745 -0.18322 54 3PY 0.25341 -0.20306 0.08570 -0.28745 0.27286 55 3PZ -0.00842 0.10380 0.10380 0.00000 -0.14364 56 8 H 1S -0.00097 0.00000 -0.00916 0.00916 -0.03015 57 2S -0.06270 0.00000 -0.18098 0.18098 -0.02843 58 3PX 0.15696 0.00000 0.10380 -0.10380 0.14364 59 3PY 0.19641 -0.28745 -0.08570 -0.20306 0.27286 60 3PZ 0.07329 -0.28745 -0.20306 -0.08570 0.18322 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.01079 62 2S 0.00000 0.00000 0.00000 0.00000 -0.05636 63 2PX 0.02594 0.00000 0.02429 -0.02429 0.00699 64 2PY 0.02733 0.02429 0.00000 -0.02429 0.00354 65 2PZ 0.00139 0.02429 -0.02429 0.00000 0.00699 66 3S 0.00000 0.00000 0.00000 0.00000 -0.18685 67 3PX 0.07769 0.00000 -0.26243 0.26243 -0.17441 68 3PY 0.08185 -0.26243 0.00000 0.26243 -0.26644 69 3PZ 0.00417 -0.26243 0.26243 0.00000 -0.17441 70 4XX -0.34715 0.00000 0.31693 -0.31693 0.20208 71 4YY 0.36577 -0.31693 0.00000 0.31693 -0.35522 72 4ZZ -0.01861 0.31693 -0.31693 0.00000 0.20208 73 4XY 0.00323 -0.09614 0.09614 0.00000 -0.01198 74 4XZ 0.06345 -0.09614 0.00000 0.09614 -0.09453 75 4YZ 0.06023 0.00000 -0.09614 0.09614 -0.01198 76 10 H 1S -0.00097 0.00000 0.00916 -0.00916 0.03015 77 2S -0.06270 0.00000 0.18098 -0.18098 0.02843 78 3PX 0.15696 0.00000 -0.10380 0.10380 -0.14364 79 3PY -0.19641 0.28745 -0.08570 -0.20306 0.27286 80 3PZ -0.07329 0.28745 -0.20306 -0.08570 0.18322 81 11 H 1S 0.00102 -0.00916 0.00000 0.00916 -0.03812 82 2S 0.06606 -0.18098 0.00000 0.18098 -0.12691 83 3PX -0.18012 -0.08570 0.28745 -0.20306 0.07836 84 3PY 0.16538 -0.10380 0.00000 0.10380 -0.12785 85 3PZ 0.05040 0.20306 -0.28745 0.08570 0.07836 86 12 H 1S -0.00005 0.00916 -0.00916 0.00000 0.03015 87 2S -0.00336 0.18098 -0.18098 0.00000 0.02843 88 3PX -0.24681 0.08570 0.20306 -0.28745 0.18322 89 3PY -0.25341 0.20306 0.08570 -0.28745 0.27286 90 3PZ 0.00842 -0.10380 0.10380 0.00000 -0.14364 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01079 92 2S 0.00000 0.00000 0.00000 0.00000 0.05636 93 2PX -0.02594 0.00000 0.02429 0.02429 0.00699 94 2PY -0.02733 0.02429 0.00000 0.02429 0.00354 95 2PZ 0.00139 -0.02429 0.02429 0.00000 -0.00699 96 3S 0.00000 0.00000 0.00000 0.00000 0.18685 97 3PX -0.07769 0.00000 -0.26243 -0.26243 -0.17441 98 3PY -0.08185 -0.26243 0.00000 -0.26243 -0.26644 99 3PZ 0.00417 0.26243 -0.26243 0.00000 0.17441 100 4XX -0.34715 0.00000 -0.31693 -0.31693 -0.20208 101 4YY 0.36577 0.31693 0.00000 0.31693 0.35522 102 4ZZ -0.01861 -0.31693 0.31693 0.00000 -0.20208 103 4XY 0.00323 0.09614 -0.09614 0.00000 0.01198 104 4XZ -0.06345 -0.09614 0.00000 -0.09614 -0.09453 105 4YZ -0.06023 0.00000 -0.09614 -0.09614 -0.01198 106 14 H 1S -0.00005 -0.00916 0.00916 0.00000 -0.03015 107 2S -0.00336 -0.18098 0.18098 0.00000 -0.02843 108 3PX 0.24681 0.08570 0.20306 0.28745 0.18322 109 3PY 0.25341 0.20306 0.08570 0.28745 0.27286 110 3PZ 0.00842 0.10380 -0.10380 0.00000 0.14364 111 15 H 1S -0.00097 0.00000 -0.00916 -0.00916 -0.03015 112 2S -0.06270 0.00000 -0.18098 -0.18098 -0.02843 113 3PX -0.15696 0.00000 -0.10380 -0.10380 -0.14364 114 3PY 0.19641 0.28745 -0.08570 0.20306 0.27286 115 3PZ -0.07329 -0.28745 0.20306 -0.08570 -0.18322 116 16 H 1S 0.00102 0.00916 0.00000 0.00916 0.03812 117 2S 0.06606 0.18098 0.00000 0.18098 0.12691 118 3PX 0.18012 -0.08570 0.28745 0.20306 0.07836 119 3PY -0.16538 -0.10380 0.00000 -0.10380 -0.12785 120 3PZ 0.05040 -0.20306 0.28745 0.08570 -0.07836 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.01673 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.09906 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.74884 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX -0.06093 0.00000 0.00000 0.00000 0.00000 135 5YY 0.06420 0.00000 0.00000 0.00000 0.00000 136 5ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.11339 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 2.67394 2.67394 2.95838 3.00665 3.00665 1 1 C 1S 0.01079 0.01079 -0.07188 -0.06496 -0.06496 2 2S -0.05636 -0.05636 0.66642 0.50583 0.50583 3 2PX 0.00354 -0.00699 0.09789 0.12364 0.09775 4 2PY -0.00699 -0.00699 0.09789 0.09775 0.12364 5 2PZ -0.00699 0.00354 0.09789 0.12364 0.12364 6 3S -0.18685 -0.18685 0.12370 0.43628 0.43628 7 3PX -0.26644 0.17441 0.20390 0.19304 0.09887 8 3PY 0.17441 0.17441 0.20390 0.09887 0.19304 9 3PZ 0.17441 -0.26644 0.20390 0.19304 0.19304 10 4XX -0.35522 0.20208 -0.11667 -0.06150 -0.08757 11 4YY 0.20208 0.20208 -0.11667 -0.08757 -0.06150 12 4ZZ 0.20208 -0.35522 -0.11667 -0.06150 -0.06150 13 4XY 0.01198 -0.09453 -0.12883 -0.17583 -0.17583 14 4XZ 0.01198 0.01198 -0.12883 -0.15023 -0.17583 15 4YZ -0.09453 0.01198 -0.12883 -0.17583 -0.15023 16 2 H 1S -0.03812 0.03015 -0.13158 -0.14520 -0.18338 17 2S -0.12691 0.02843 -0.22607 -0.24863 -0.26221 18 3PX -0.12785 0.14364 -0.20660 -0.19978 -0.25580 19 3PY -0.07836 -0.18322 0.20921 0.22761 0.22145 20 3PZ -0.07836 0.27286 0.20921 0.19700 0.22145 21 3 H 1S 0.03015 0.03015 -0.13158 -0.18338 -0.14520 22 2S 0.02843 0.02843 -0.22607 -0.26221 -0.24863 23 3PX 0.27286 -0.18322 0.20921 0.22145 0.22761 24 3PY 0.14364 0.14364 -0.20660 -0.25580 -0.19978 25 3PZ -0.18322 0.27286 0.20921 0.22145 0.19700 26 4 H 1S 0.03015 -0.03812 -0.13158 -0.14520 -0.14520 27 2S 0.02843 -0.12691 -0.22607 -0.24863 -0.24863 28 3PX 0.27286 -0.07836 0.20921 0.19700 0.22761 29 3PY -0.18322 -0.07836 0.20921 0.22761 0.19700 30 3PZ 0.14364 -0.12785 -0.20660 -0.19978 -0.19978 31 5 C 1S -0.01079 0.01079 -0.07188 0.06496 0.06496 32 2S 0.05636 -0.05636 0.66642 -0.50583 -0.50583 33 2PX 0.00354 0.00699 -0.09789 0.12364 0.09775 34 2PY -0.00699 0.00699 -0.09789 0.09775 0.12364 35 2PZ 0.00699 0.00354 0.09789 -0.12364 -0.12364 36 3S 0.18685 -0.18685 0.12370 -0.43628 -0.43628 37 3PX -0.26644 -0.17441 -0.20390 0.19304 0.09887 38 3PY 0.17441 -0.17441 -0.20390 0.09887 0.19304 39 3PZ -0.17441 -0.26644 0.20390 -0.19304 -0.19304 40 4XX 0.35522 0.20208 -0.11667 0.06150 0.08757 41 4YY -0.20208 0.20208 -0.11667 0.08757 0.06150 42 4ZZ -0.20208 -0.35522 -0.11667 0.06150 0.06150 43 4XY -0.01198 -0.09453 -0.12883 0.17583 0.17583 44 4XZ 0.01198 -0.01198 0.12883 -0.15023 -0.17583 45 4YZ -0.09453 -0.01198 0.12883 -0.17583 -0.15023 46 6 H 1S -0.03015 0.03015 -0.13158 0.18338 0.14520 47 2S -0.02843 0.02843 -0.22607 0.26221 0.24863 48 3PX 0.27286 0.18322 -0.20921 0.22145 0.22761 49 3PY 0.14364 -0.14364 0.20660 -0.25580 -0.19978 50 3PZ 0.18322 0.27286 0.20921 -0.22145 -0.19700 51 7 H 1S -0.03015 -0.03812 -0.13158 0.14520 0.14520 52 2S -0.02843 -0.12691 -0.22607 0.24863 0.24863 53 3PX 0.27286 0.07836 -0.20921 0.19700 0.22761 54 3PY -0.18322 0.07836 -0.20921 0.22761 0.19700 55 3PZ -0.14364 -0.12785 -0.20660 0.19978 0.19978 56 8 H 1S 0.03812 0.03015 -0.13158 0.14520 0.18338 57 2S 0.12691 0.02843 -0.22607 0.24863 0.26221 58 3PX -0.12785 -0.14364 0.20660 -0.19978 -0.25580 59 3PY -0.07836 0.18322 -0.20921 0.22761 0.22145 60 3PZ 0.07836 0.27286 0.20921 -0.19700 -0.22145 61 9 C 1S -0.01079 -0.01079 -0.07188 -0.06496 0.06496 62 2S 0.05636 0.05636 0.66642 0.50583 -0.50583 63 2PX 0.00354 -0.00699 -0.09789 -0.12364 0.09775 64 2PY 0.00699 0.00699 0.09789 0.09775 -0.12364 65 2PZ -0.00699 0.00354 -0.09789 -0.12364 0.12364 66 3S 0.18685 0.18685 0.12370 0.43628 -0.43628 67 3PX -0.26644 0.17441 -0.20390 -0.19304 0.09887 68 3PY -0.17441 -0.17441 0.20390 0.09887 -0.19304 69 3PZ 0.17441 -0.26644 -0.20390 -0.19304 0.19304 70 4XX 0.35522 -0.20208 -0.11667 -0.06150 0.08757 71 4YY -0.20208 -0.20208 -0.11667 -0.08757 0.06150 72 4ZZ -0.20208 0.35522 -0.11667 -0.06150 0.06150 73 4XY 0.01198 -0.09453 0.12883 0.17583 -0.17583 74 4XZ -0.01198 -0.01198 -0.12883 -0.15023 0.17583 75 4YZ -0.09453 0.01198 0.12883 0.17583 -0.15023 76 10 H 1S 0.03812 -0.03015 -0.13158 -0.14520 0.18338 77 2S 0.12691 -0.02843 -0.22607 -0.24863 0.26221 78 3PX -0.12785 0.14364 0.20660 0.19978 -0.25580 79 3PY 0.07836 0.18322 0.20921 0.22761 -0.22145 80 3PZ -0.07836 0.27286 -0.20921 -0.19700 0.22145 81 11 H 1S -0.03015 -0.03015 -0.13158 -0.18338 0.14520 82 2S -0.02843 -0.02843 -0.22607 -0.26221 0.24863 83 3PX 0.27286 -0.18322 -0.20921 -0.22145 0.22761 84 3PY -0.14364 -0.14364 -0.20660 -0.25580 0.19978 85 3PZ -0.18322 0.27286 -0.20921 -0.22145 0.19700 86 12 H 1S -0.03015 0.03812 -0.13158 -0.14520 0.14520 87 2S -0.02843 0.12691 -0.22607 -0.24863 0.24863 88 3PX 0.27286 -0.07836 -0.20921 -0.19700 0.22761 89 3PY 0.18322 0.07836 0.20921 0.22761 -0.19700 90 3PZ 0.14364 -0.12785 0.20660 0.19978 -0.19978 91 13 C 1S 0.01079 -0.01079 -0.07188 0.06496 -0.06496 92 2S -0.05636 0.05636 0.66642 -0.50583 0.50583 93 2PX 0.00354 0.00699 0.09789 -0.12364 0.09775 94 2PY 0.00699 -0.00699 -0.09789 0.09775 -0.12364 95 2PZ 0.00699 0.00354 -0.09789 0.12364 -0.12364 96 3S -0.18685 0.18685 0.12370 -0.43628 0.43628 97 3PX -0.26644 -0.17441 0.20390 -0.19304 0.09887 98 3PY -0.17441 0.17441 -0.20390 0.09887 -0.19304 99 3PZ -0.17441 -0.26644 -0.20390 0.19304 -0.19304 100 4XX -0.35522 -0.20208 -0.11667 0.06150 -0.08757 101 4YY 0.20208 -0.20208 -0.11667 0.08757 -0.06150 102 4ZZ 0.20208 0.35522 -0.11667 0.06150 -0.06150 103 4XY -0.01198 -0.09453 0.12883 -0.17583 0.17583 104 4XZ -0.01198 0.01198 0.12883 -0.15023 0.17583 105 4YZ -0.09453 -0.01198 -0.12883 0.17583 -0.15023 106 14 H 1S 0.03015 0.03812 -0.13158 0.14520 -0.14520 107 2S 0.02843 0.12691 -0.22607 0.24863 -0.24863 108 3PX 0.27286 0.07836 0.20921 -0.19700 0.22761 109 3PY 0.18322 -0.07836 -0.20921 0.22761 -0.19700 110 3PZ -0.14364 -0.12785 0.20660 -0.19978 0.19978 111 15 H 1S -0.03812 -0.03015 -0.13158 0.14520 -0.18338 112 2S -0.12691 -0.02843 -0.22607 0.24863 -0.26221 113 3PX -0.12785 -0.14364 -0.20660 0.19978 -0.25580 114 3PY 0.07836 -0.18322 -0.20921 0.22761 -0.22145 115 3PZ 0.07836 0.27286 -0.20921 0.19700 -0.22145 116 16 H 1S 0.03015 -0.03015 -0.13158 0.18338 -0.14520 117 2S 0.02843 -0.02843 -0.22607 0.26221 -0.24863 118 3PX 0.27286 0.18322 0.20921 -0.22145 0.22761 119 3PY -0.14364 0.14364 0.20660 -0.25580 0.19978 120 3PZ 0.18322 0.27286 -0.20921 0.22145 -0.19700 121 17 P 1S 0.00000 0.00000 0.02204 0.00000 0.00000 122 2S 0.00000 0.00000 -0.15060 0.00000 0.00000 123 2PX 0.01673 0.00000 0.00000 0.00000 -0.02692 124 2PY 0.00000 0.00000 0.00000 -0.02692 0.00000 125 2PZ 0.00000 0.01673 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.71385 0.00000 0.00000 127 3PX -0.09906 0.00000 0.00000 0.00000 0.12523 128 3PY 0.00000 0.00000 0.00000 0.12523 0.00000 129 3PZ 0.00000 -0.09906 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 1.34587 0.00000 0.00000 131 4PX 0.74884 0.00000 0.00000 0.00000 0.40711 132 4PY 0.00000 0.00000 0.00000 0.40711 0.00000 133 4PZ 0.00000 0.74884 0.00000 0.00000 0.00000 134 5XX 0.00000 0.00000 -0.37686 0.00000 0.00000 135 5YY 0.00000 0.00000 -0.37686 0.00000 0.00000 136 5ZZ 0.00000 0.00000 -0.37686 0.00000 0.00000 137 5XY 0.00000 0.11339 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.17216 0.00000 139 5YZ 0.11339 0.00000 0.00000 0.00000 0.17216 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- 3.00665 3.22463 3.22463 3.22463 3.24339 1 1 C 1S -0.06496 0.00321 0.00321 0.00321 0.00000 2 2S 0.50583 -0.11198 -0.11198 -0.11198 0.00000 3 2PX 0.12364 0.18188 0.18188 -0.36426 -0.36941 4 2PY 0.12364 -0.36426 0.18188 0.18188 0.18834 5 2PZ 0.09775 0.18188 -0.36426 0.18188 0.18107 6 3S 0.43628 0.07709 0.07709 0.07709 0.00000 7 3PX 0.19304 0.08699 0.08699 -0.30506 -0.22368 8 3PY 0.19304 -0.30506 0.08699 0.08699 0.11404 9 3PZ 0.09887 0.08699 -0.30506 0.08699 0.10964 10 4XX -0.06150 0.02721 0.02721 0.02289 -0.00967 11 4YY -0.06150 0.02289 0.02721 0.02721 0.00493 12 4ZZ -0.08757 0.02721 0.02289 0.02721 0.00474 13 4XY -0.15023 -0.22662 0.49014 -0.22662 -0.23787 14 4XZ -0.17583 0.49014 -0.22662 -0.22662 -0.24742 15 4YZ -0.17583 -0.22662 -0.22662 0.49014 0.48529 16 2 H 1S -0.14520 0.19139 0.19139 -0.40302 -0.37441 17 2S -0.24863 0.15236 0.15236 -0.26362 -0.28814 18 3PX -0.19978 0.17834 0.17834 -0.30661 -0.32897 19 3PY 0.19700 -0.16381 -0.17691 0.33199 0.33484 20 3PZ 0.22761 -0.17691 -0.16381 0.33199 0.33477 21 3 H 1S -0.14520 -0.40302 0.19139 0.19139 0.19089 22 2S -0.24863 -0.26362 0.15236 0.15236 0.14690 23 3PX 0.19700 0.33199 -0.17691 -0.16381 -0.17359 24 3PY -0.19978 -0.30661 0.17834 0.17834 0.16772 25 3PZ 0.22761 0.33199 -0.16381 -0.17691 -0.16781 26 4 H 1S -0.18338 0.19139 -0.40302 0.19139 0.18352 27 2S -0.26221 0.15236 -0.26362 0.15236 0.14123 28 3PX 0.22145 -0.17691 0.33199 -0.16381 -0.16704 29 3PY 0.22145 -0.16381 0.33199 -0.17691 -0.16117 30 3PZ -0.25580 0.17834 -0.30661 0.17834 0.16125 31 5 C 1S -0.06496 -0.00321 0.00321 -0.00321 0.00000 32 2S 0.50583 0.11198 -0.11198 0.11198 0.00000 33 2PX -0.12364 0.18188 -0.18188 -0.36426 0.36941 34 2PY -0.12364 -0.36426 -0.18188 0.18188 -0.18834 35 2PZ 0.09775 -0.18188 -0.36426 -0.18188 0.18107 36 3S 0.43628 -0.07709 0.07709 -0.07709 0.00000 37 3PX -0.19304 0.08699 -0.08699 -0.30506 0.22368 38 3PY -0.19304 -0.30506 -0.08699 0.08699 -0.11404 39 3PZ 0.09887 -0.08699 -0.30506 -0.08699 0.10964 40 4XX -0.06150 -0.02721 0.02721 -0.02289 -0.00967 41 4YY -0.06150 -0.02289 0.02721 -0.02721 0.00493 42 4ZZ -0.08757 -0.02721 0.02289 -0.02721 0.00474 43 4XY -0.15023 0.22662 0.49014 0.22662 -0.23787 44 4XZ 0.17583 0.49014 0.22662 -0.22662 0.24742 45 4YZ 0.17583 -0.22662 0.22662 0.49014 -0.48529 46 6 H 1S -0.14520 0.40302 0.19139 -0.19139 0.19089 47 2S -0.24863 0.26362 0.15236 -0.15236 0.14690 48 3PX -0.19700 0.33199 0.17691 -0.16381 0.17359 49 3PY 0.19978 -0.30661 -0.17834 0.17834 -0.16772 50 3PZ 0.22761 -0.33199 -0.16381 0.17691 -0.16781 51 7 H 1S -0.18338 -0.19139 -0.40302 -0.19139 0.18352 52 2S -0.26221 -0.15236 -0.26362 -0.15236 0.14123 53 3PX -0.22145 -0.17691 -0.33199 -0.16381 0.16704 54 3PY -0.22145 -0.16381 -0.33199 -0.17691 0.16117 55 3PZ -0.25580 -0.17834 -0.30661 -0.17834 0.16125 56 8 H 1S -0.14520 -0.19139 0.19139 0.40302 -0.37441 57 2S -0.24863 -0.15236 0.15236 0.26362 -0.28814 58 3PX 0.19978 0.17834 -0.17834 -0.30661 0.32897 59 3PY -0.19700 -0.16381 0.17691 0.33199 -0.33484 60 3PZ 0.22761 0.17691 -0.16381 -0.33199 0.33477 61 9 C 1S 0.06496 0.00321 -0.00321 -0.00321 0.00000 62 2S -0.50583 -0.11198 0.11198 0.11198 0.00000 63 2PX 0.12364 -0.18188 0.18188 -0.36426 0.36941 64 2PY -0.12364 -0.36426 -0.18188 -0.18188 0.18834 65 2PZ 0.09775 -0.18188 -0.36426 0.18188 -0.18107 66 3S -0.43628 0.07709 -0.07709 -0.07709 0.00000 67 3PX 0.19304 -0.08699 0.08699 -0.30506 0.22368 68 3PY -0.19304 -0.30506 -0.08699 -0.08699 0.11404 69 3PZ 0.09887 -0.08699 -0.30506 0.08699 -0.10964 70 4XX 0.06150 0.02721 -0.02721 -0.02289 -0.00967 71 4YY 0.06150 0.02289 -0.02721 -0.02721 0.00493 72 4ZZ 0.08757 0.02721 -0.02289 -0.02721 0.00474 73 4XY -0.15023 0.22662 0.49014 -0.22662 0.23787 74 4XZ 0.17583 0.49014 0.22662 0.22662 -0.24742 75 4YZ -0.17583 0.22662 -0.22662 0.49014 -0.48529 76 10 H 1S 0.14520 0.19139 -0.19139 0.40302 -0.37441 77 2S 0.24863 0.15236 -0.15236 0.26362 -0.28814 78 3PX -0.19978 -0.17834 0.17834 -0.30661 0.32897 79 3PY -0.19700 -0.16381 0.17691 -0.33199 0.33484 80 3PZ 0.22761 0.17691 -0.16381 0.33199 -0.33477 81 11 H 1S 0.14520 -0.40302 -0.19139 -0.19139 0.19089 82 2S 0.24863 -0.26362 -0.15236 -0.15236 0.14690 83 3PX 0.19700 -0.33199 -0.17691 -0.16381 0.17359 84 3PY 0.19978 -0.30661 -0.17834 -0.17834 0.16772 85 3PZ 0.22761 -0.33199 -0.16381 -0.17691 0.16781 86 12 H 1S 0.18338 0.19139 0.40302 -0.19139 0.18352 87 2S 0.26221 0.15236 0.26362 -0.15236 0.14123 88 3PX 0.22145 0.17691 0.33199 -0.16381 0.16704 89 3PY -0.22145 -0.16381 -0.33199 0.17691 -0.16117 90 3PZ -0.25580 -0.17834 -0.30661 0.17834 -0.16125 91 13 C 1S 0.06496 -0.00321 -0.00321 0.00321 0.00000 92 2S -0.50583 0.11198 0.11198 -0.11198 0.00000 93 2PX -0.12364 -0.18188 -0.18188 -0.36426 -0.36941 94 2PY 0.12364 -0.36426 0.18188 -0.18188 -0.18834 95 2PZ 0.09775 0.18188 -0.36426 -0.18188 -0.18107 96 3S -0.43628 -0.07709 -0.07709 0.07709 0.00000 97 3PX -0.19304 -0.08699 -0.08699 -0.30506 -0.22368 98 3PY 0.19304 -0.30506 0.08699 -0.08699 -0.11404 99 3PZ 0.09887 0.08699 -0.30506 -0.08699 -0.10964 100 4XX 0.06150 -0.02721 -0.02721 0.02289 -0.00967 101 4YY 0.06150 -0.02289 -0.02721 0.02721 0.00493 102 4ZZ 0.08757 -0.02721 -0.02289 0.02721 0.00474 103 4XY -0.15023 -0.22662 0.49014 0.22662 0.23787 104 4XZ -0.17583 0.49014 -0.22662 0.22662 0.24742 105 4YZ 0.17583 0.22662 0.22662 0.49014 0.48529 106 14 H 1S 0.18338 -0.19139 0.40302 0.19139 0.18352 107 2S 0.26221 -0.15236 0.26362 0.15236 0.14123 108 3PX -0.22145 0.17691 -0.33199 -0.16381 -0.16704 109 3PY 0.22145 -0.16381 0.33199 0.17691 0.16117 110 3PZ -0.25580 0.17834 -0.30661 -0.17834 -0.16125 111 15 H 1S 0.14520 -0.19139 -0.19139 -0.40302 -0.37441 112 2S 0.24863 -0.15236 -0.15236 -0.26362 -0.28814 113 3PX 0.19978 -0.17834 -0.17834 -0.30661 -0.32897 114 3PY 0.19700 -0.16381 -0.17691 -0.33199 -0.33484 115 3PZ 0.22761 -0.17691 -0.16381 -0.33199 -0.33477 116 16 H 1S 0.14520 0.40302 -0.19139 0.19139 0.19089 117 2S 0.24863 0.26362 -0.15236 0.15236 0.14690 118 3PX -0.19700 -0.33199 0.17691 -0.16381 -0.17359 119 3PY -0.19978 -0.30661 0.17834 -0.17834 -0.16772 120 3PZ 0.22761 0.33199 -0.16381 0.17691 0.16781 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00500 0.00000 124 2PY 0.00000 0.00500 0.00000 0.00000 0.00000 125 2PZ -0.02692 0.00000 0.00500 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.01290 0.00000 128 3PY 0.00000 -0.01290 0.00000 0.00000 0.00000 129 3PZ 0.12523 0.00000 -0.01290 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.01690 0.00000 132 4PY 0.00000 -0.01690 0.00000 0.00000 0.00000 133 4PZ 0.40711 0.00000 -0.01690 0.00000 0.00000 134 5XX 0.00000 0.00000 0.00000 0.00000 -0.00307 135 5YY 0.00000 0.00000 0.00000 0.00000 0.00156 136 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00150 137 5XY 0.17216 0.00000 -0.08243 0.00000 0.00000 138 5XZ 0.00000 -0.08243 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 -0.08243 0.00000 131 132 133 134 135 (E)--V (T1)--V (T1)--V (T1)--V (A1)--V Eigenvalues -- 3.24339 3.25159 3.25159 3.25159 3.34991 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 3 2PX 0.00420 0.00000 0.30087 0.30087 -0.03763 4 2PY 0.31782 0.30087 0.00000 -0.30087 -0.03763 5 2PZ -0.32202 -0.30087 -0.30087 0.00000 -0.03763 6 3S 0.00000 0.00000 0.00000 0.00000 0.18779 7 3PX 0.00254 0.00000 0.33895 0.33895 -0.12787 8 3PY 0.19244 0.33895 0.00000 -0.33895 -0.12787 9 3PZ -0.19499 -0.33895 -0.33895 0.00000 -0.12787 10 4XX 0.00011 0.00000 0.01148 0.01148 -0.07286 11 4YY 0.00832 0.01148 0.00000 -0.01148 -0.07286 12 4ZZ -0.00843 -0.01148 -0.01148 0.00000 -0.07286 13 4XY 0.42303 0.41114 0.41114 0.00000 0.13840 14 4XZ -0.41752 -0.41114 0.00000 0.41114 0.13840 15 4YZ -0.00552 0.00000 -0.41114 -0.41114 0.13840 16 2 H 1S 0.00426 0.00000 0.35358 0.35358 0.06612 17 2S 0.00328 0.00000 0.32956 0.32956 0.04745 18 3PX 0.00374 0.00000 0.28087 0.28087 0.06692 19 3PY -0.00044 -0.03363 -0.31078 -0.27875 -0.03035 20 3PZ -0.00717 0.03363 -0.27875 -0.31078 -0.03035 21 3 H 1S 0.32212 0.35358 0.00000 -0.35358 0.06612 22 2S 0.24790 0.32956 0.00000 -0.32956 0.04745 23 3PX -0.28633 -0.31078 -0.03363 0.27875 -0.03035 24 3PY 0.28303 0.28087 0.00000 -0.28087 0.06692 25 3PZ -0.28976 -0.27875 0.03363 0.31078 -0.03035 26 4 H 1S -0.32637 -0.35358 -0.35358 0.00000 0.06612 27 2S -0.25117 -0.32956 -0.32956 0.00000 0.04745 28 3PX 0.29021 0.31078 0.27875 -0.03363 -0.03035 29 3PY 0.29350 0.27875 0.31078 0.03363 -0.03035 30 3PZ -0.28677 -0.28087 -0.28087 0.00000 0.06692 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 32 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 33 2PX -0.00420 0.00000 0.30087 -0.30087 0.03763 34 2PY -0.31782 0.30087 0.00000 0.30087 0.03763 35 2PZ -0.32202 0.30087 0.30087 0.00000 -0.03763 36 3S 0.00000 0.00000 0.00000 0.00000 0.18779 37 3PX -0.00254 0.00000 0.33895 -0.33895 0.12787 38 3PY -0.19244 0.33895 0.00000 0.33895 0.12787 39 3PZ -0.19499 0.33895 0.33895 0.00000 -0.12787 40 4XX 0.00011 0.00000 -0.01148 0.01148 -0.07286 41 4YY 0.00832 -0.01148 0.00000 -0.01148 -0.07286 42 4ZZ -0.00843 0.01148 0.01148 0.00000 -0.07286 43 4XY 0.42303 -0.41114 -0.41114 0.00000 0.13840 44 4XZ 0.41752 -0.41114 0.00000 -0.41114 -0.13840 45 4YZ 0.00552 0.00000 -0.41114 0.41114 -0.13840 46 6 H 1S 0.32212 -0.35358 0.00000 -0.35358 0.06612 47 2S 0.24790 -0.32956 0.00000 -0.32956 0.04745 48 3PX 0.28633 -0.31078 -0.03363 -0.27875 0.03035 49 3PY -0.28303 0.28087 0.00000 0.28087 -0.06692 50 3PZ -0.28976 0.27875 -0.03363 0.31078 -0.03035 51 7 H 1S -0.32637 0.35358 0.35358 0.00000 0.06612 52 2S -0.25117 0.32956 0.32956 0.00000 0.04745 53 3PX -0.29021 0.31078 0.27875 0.03363 0.03035 54 3PY -0.29350 0.27875 0.31078 -0.03363 0.03035 55 3PZ -0.28677 0.28087 0.28087 0.00000 0.06692 56 8 H 1S 0.00426 0.00000 -0.35358 0.35358 0.06612 57 2S 0.00328 0.00000 -0.32956 0.32956 0.04745 58 3PX -0.00374 0.00000 0.28087 -0.28087 -0.06692 59 3PY 0.00044 -0.03363 -0.31078 0.27875 0.03035 60 3PZ -0.00717 -0.03363 0.27875 -0.31078 -0.03035 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 62 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 63 2PX -0.00420 0.00000 -0.30087 0.30087 0.03763 64 2PY 0.31782 -0.30087 0.00000 0.30087 -0.03763 65 2PZ 0.32202 -0.30087 0.30087 0.00000 0.03763 66 3S 0.00000 0.00000 0.00000 0.00000 0.18779 67 3PX -0.00254 0.00000 -0.33895 0.33895 0.12787 68 3PY 0.19244 -0.33895 0.00000 0.33895 -0.12787 69 3PZ 0.19499 -0.33895 0.33895 0.00000 0.12787 70 4XX 0.00011 0.00000 0.01148 -0.01148 -0.07286 71 4YY 0.00832 -0.01148 0.00000 0.01148 -0.07286 72 4ZZ -0.00843 0.01148 -0.01148 0.00000 -0.07286 73 4XY -0.42303 0.41114 -0.41114 0.00000 -0.13840 74 4XZ -0.41752 0.41114 0.00000 -0.41114 0.13840 75 4YZ 0.00552 0.00000 0.41114 -0.41114 -0.13840 76 10 H 1S 0.00426 0.00000 0.35358 -0.35358 0.06612 77 2S 0.00328 0.00000 0.32956 -0.32956 0.04745 78 3PX -0.00374 0.00000 -0.28087 0.28087 -0.06692 79 3PY -0.00044 0.03363 -0.31078 0.27875 -0.03035 80 3PZ 0.00717 0.03363 0.27875 -0.31078 0.03035 81 11 H 1S 0.32212 -0.35358 0.00000 0.35358 0.06612 82 2S 0.24790 -0.32956 0.00000 0.32956 0.04745 83 3PX 0.28633 -0.31078 0.03363 0.27875 0.03035 84 3PY 0.28303 -0.28087 0.00000 0.28087 0.06692 85 3PZ 0.28976 -0.27875 -0.03363 0.31078 0.03035 86 12 H 1S -0.32637 0.35358 -0.35358 0.00000 0.06612 87 2S -0.25117 0.32956 -0.32956 0.00000 0.04745 88 3PX -0.29021 0.31078 -0.27875 -0.03363 0.03035 89 3PY 0.29350 -0.27875 0.31078 -0.03363 -0.03035 90 3PZ 0.28677 -0.28087 0.28087 0.00000 -0.06692 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03113 92 2S 0.00000 0.00000 0.00000 0.00000 -0.04328 93 2PX 0.00420 0.00000 -0.30087 -0.30087 -0.03763 94 2PY -0.31782 -0.30087 0.00000 -0.30087 0.03763 95 2PZ 0.32202 0.30087 -0.30087 0.00000 0.03763 96 3S 0.00000 0.00000 0.00000 0.00000 0.18779 97 3PX 0.00254 0.00000 -0.33895 -0.33895 -0.12787 98 3PY -0.19244 -0.33895 0.00000 -0.33895 0.12787 99 3PZ 0.19499 0.33895 -0.33895 0.00000 0.12787 100 4XX 0.00011 0.00000 -0.01148 -0.01148 -0.07286 101 4YY 0.00832 0.01148 0.00000 0.01148 -0.07286 102 4ZZ -0.00843 -0.01148 0.01148 0.00000 -0.07286 103 4XY -0.42303 -0.41114 0.41114 0.00000 -0.13840 104 4XZ 0.41752 0.41114 0.00000 0.41114 -0.13840 105 4YZ -0.00552 0.00000 0.41114 0.41114 0.13840 106 14 H 1S -0.32637 -0.35358 0.35358 0.00000 0.06612 107 2S -0.25117 -0.32956 0.32956 0.00000 0.04745 108 3PX 0.29021 0.31078 -0.27875 0.03363 -0.03035 109 3PY -0.29350 -0.27875 0.31078 0.03363 0.03035 110 3PZ 0.28677 0.28087 -0.28087 0.00000 -0.06692 111 15 H 1S 0.00426 0.00000 -0.35358 -0.35358 0.06612 112 2S 0.00328 0.00000 -0.32956 -0.32956 0.04745 113 3PX 0.00374 0.00000 -0.28087 -0.28087 0.06692 114 3PY 0.00044 0.03363 -0.31078 -0.27875 0.03035 115 3PZ 0.00717 -0.03363 -0.27875 -0.31078 0.03035 116 16 H 1S 0.32212 0.35358 0.00000 0.35358 0.06612 117 2S 0.24790 0.32956 0.00000 0.32956 0.04745 118 3PX -0.28633 -0.31078 0.03363 -0.27875 -0.03035 119 3PY -0.28303 -0.28087 0.00000 -0.28087 -0.06692 120 3PZ 0.28976 0.27875 0.03363 0.31078 0.03035 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.16243 122 2S 0.00000 0.00000 0.00000 0.00000 -0.63326 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 7.05353 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4S 0.00000 0.00000 0.00000 0.00000 -1.27203 131 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 5XX 0.00003 0.00000 0.00000 0.00000 -2.98915 135 5YY 0.00264 0.00000 0.00000 0.00000 -2.98915 136 5ZZ -0.00268 0.00000 0.00000 0.00000 -2.98915 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 4.26250 4.27348 4.27348 4.27348 1 1 C 1S 0.25157 -0.24759 -0.24759 -0.24759 2 2S -1.25011 1.33636 1.33636 1.33636 3 2PX 0.04672 -0.03757 -0.03757 -0.03655 4 2PY 0.04672 -0.03655 -0.03757 -0.03757 5 2PZ 0.04672 -0.03757 -0.03655 -0.03757 6 3S -1.65868 1.23114 1.23114 1.23114 7 3PX 0.31624 -0.08439 -0.08439 -0.16357 8 3PY 0.31624 -0.16357 -0.08439 -0.08439 9 3PZ 0.31624 -0.08439 -0.16357 -0.08439 10 4XX 1.00820 -1.01261 -1.01261 -1.03225 11 4YY 1.00820 -1.03225 -1.01261 -1.01261 12 4ZZ 1.00820 -1.01261 -1.03225 -1.01261 13 4XY -0.08785 0.06285 0.07989 0.06285 14 4XZ -0.08785 0.07989 0.06285 0.06285 15 4YZ -0.08785 0.06285 0.06285 0.07989 16 2 H 1S -0.11556 0.12970 0.12970 0.12236 17 2S 0.01791 -0.07681 -0.07681 -0.26030 18 3PX -0.10929 0.11499 0.11499 0.12115 19 3PY 0.11690 -0.09681 -0.11948 -0.07191 20 3PZ 0.11690 -0.11948 -0.09681 -0.07191 21 3 H 1S -0.11556 0.12236 0.12970 0.12970 22 2S 0.01791 -0.26030 -0.07681 -0.07681 23 3PX 0.11690 -0.07191 -0.11948 -0.09681 24 3PY -0.10929 0.12115 0.11499 0.11499 25 3PZ 0.11690 -0.07191 -0.09681 -0.11948 26 4 H 1S -0.11556 0.12970 0.12236 0.12970 27 2S 0.01791 -0.07681 -0.26030 -0.07681 28 3PX 0.11690 -0.11948 -0.07191 -0.09681 29 3PY 0.11690 -0.09681 -0.07191 -0.11948 30 3PZ -0.10929 0.11499 0.12115 0.11499 31 5 C 1S 0.25157 0.24759 -0.24759 0.24759 32 2S -1.25011 -1.33636 1.33636 -1.33636 33 2PX -0.04672 -0.03757 0.03757 -0.03655 34 2PY -0.04672 -0.03655 0.03757 -0.03757 35 2PZ 0.04672 0.03757 -0.03655 0.03757 36 3S -1.65868 -1.23114 1.23114 -1.23114 37 3PX -0.31624 -0.08439 0.08439 -0.16357 38 3PY -0.31624 -0.16357 0.08439 -0.08439 39 3PZ 0.31624 0.08439 -0.16357 0.08439 40 4XX 1.00820 1.01261 -1.01261 1.03225 41 4YY 1.00820 1.03225 -1.01261 1.01261 42 4ZZ 1.00820 1.01261 -1.03225 1.01261 43 4XY -0.08785 -0.06285 0.07989 -0.06285 44 4XZ 0.08785 0.07989 -0.06285 0.06285 45 4YZ 0.08785 0.06285 -0.06285 0.07989 46 6 H 1S -0.11556 -0.12236 0.12970 -0.12970 47 2S 0.01791 0.26030 -0.07681 0.07681 48 3PX -0.11690 -0.07191 0.11948 -0.09681 49 3PY 0.10929 0.12115 -0.11499 0.11499 50 3PZ 0.11690 0.07191 -0.09681 0.11948 51 7 H 1S -0.11556 -0.12970 0.12236 -0.12970 52 2S 0.01791 0.07681 -0.26030 0.07681 53 3PX -0.11690 -0.11948 0.07191 -0.09681 54 3PY -0.11690 -0.09681 0.07191 -0.11948 55 3PZ -0.10929 -0.11499 0.12115 -0.11499 56 8 H 1S -0.11556 -0.12970 0.12970 -0.12236 57 2S 0.01791 0.07681 -0.07681 0.26030 58 3PX 0.10929 0.11499 -0.11499 0.12115 59 3PY -0.11690 -0.09681 0.11948 -0.07191 60 3PZ 0.11690 0.11948 -0.09681 0.07191 61 9 C 1S 0.25157 -0.24759 0.24759 0.24759 62 2S -1.25011 1.33636 -1.33636 -1.33636 63 2PX -0.04672 0.03757 -0.03757 -0.03655 64 2PY 0.04672 -0.03655 0.03757 0.03757 65 2PZ -0.04672 0.03757 -0.03655 -0.03757 66 3S -1.65868 1.23114 -1.23114 -1.23114 67 3PX -0.31624 0.08439 -0.08439 -0.16357 68 3PY 0.31624 -0.16357 0.08439 0.08439 69 3PZ -0.31624 0.08439 -0.16357 -0.08439 70 4XX 1.00820 -1.01261 1.01261 1.03225 71 4YY 1.00820 -1.03225 1.01261 1.01261 72 4ZZ 1.00820 -1.01261 1.03225 1.01261 73 4XY 0.08785 -0.06285 0.07989 0.06285 74 4XZ -0.08785 0.07989 -0.06285 -0.06285 75 4YZ 0.08785 -0.06285 0.06285 0.07989 76 10 H 1S -0.11556 0.12970 -0.12970 -0.12236 77 2S 0.01791 -0.07681 0.07681 0.26030 78 3PX 0.10929 -0.11499 0.11499 0.12115 79 3PY 0.11690 -0.09681 0.11948 0.07191 80 3PZ -0.11690 0.11948 -0.09681 -0.07191 81 11 H 1S -0.11556 0.12236 -0.12970 -0.12970 82 2S 0.01791 -0.26030 0.07681 0.07681 83 3PX -0.11690 0.07191 -0.11948 -0.09681 84 3PY -0.10929 0.12115 -0.11499 -0.11499 85 3PZ -0.11690 0.07191 -0.09681 -0.11948 86 12 H 1S -0.11556 0.12970 -0.12236 -0.12970 87 2S 0.01791 -0.07681 0.26030 0.07681 88 3PX -0.11690 0.11948 -0.07191 -0.09681 89 3PY 0.11690 -0.09681 0.07191 0.11948 90 3PZ 0.10929 -0.11499 0.12115 0.11499 91 13 C 1S 0.25157 0.24759 0.24759 -0.24759 92 2S -1.25011 -1.33636 -1.33636 1.33636 93 2PX 0.04672 0.03757 0.03757 -0.03655 94 2PY -0.04672 -0.03655 -0.03757 0.03757 95 2PZ -0.04672 -0.03757 -0.03655 0.03757 96 3S -1.65868 -1.23114 -1.23114 1.23114 97 3PX 0.31624 0.08439 0.08439 -0.16357 98 3PY -0.31624 -0.16357 -0.08439 0.08439 99 3PZ -0.31624 -0.08439 -0.16357 0.08439 100 4XX 1.00820 1.01261 1.01261 -1.03225 101 4YY 1.00820 1.03225 1.01261 -1.01261 102 4ZZ 1.00820 1.01261 1.03225 -1.01261 103 4XY 0.08785 0.06285 0.07989 -0.06285 104 4XZ 0.08785 0.07989 0.06285 -0.06285 105 4YZ -0.08785 -0.06285 -0.06285 0.07989 106 14 H 1S -0.11556 -0.12970 -0.12236 0.12970 107 2S 0.01791 0.07681 0.26030 -0.07681 108 3PX 0.11690 0.11948 0.07191 -0.09681 109 3PY -0.11690 -0.09681 -0.07191 0.11948 110 3PZ 0.10929 0.11499 0.12115 -0.11499 111 15 H 1S -0.11556 -0.12970 -0.12970 0.12236 112 2S 0.01791 0.07681 0.07681 -0.26030 113 3PX -0.10929 -0.11499 -0.11499 0.12115 114 3PY -0.11690 -0.09681 -0.11948 0.07191 115 3PZ -0.11690 -0.11948 -0.09681 0.07191 116 16 H 1S -0.11556 -0.12236 -0.12970 0.12970 117 2S 0.01791 0.26030 0.07681 -0.07681 118 3PX 0.11690 0.07191 0.11948 -0.09681 119 3PY 0.10929 0.12115 0.11499 -0.11499 120 3PZ -0.11690 -0.07191 -0.09681 0.11948 121 17 P 1S 0.01512 0.00000 0.00000 0.00000 122 2S -0.15069 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 -0.01426 124 2PY 0.00000 -0.01426 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.01426 0.00000 126 3S 0.62440 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 -0.10018 128 3PY 0.00000 -0.10018 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.10018 0.00000 130 4S 3.34659 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 0.00000 -0.54379 132 4PY 0.00000 -0.54379 0.00000 0.00000 133 4PZ 0.00000 0.00000 -0.54379 0.00000 134 5XX -0.41874 0.00000 0.00000 0.00000 135 5YY -0.41874 0.00000 0.00000 0.00000 136 5ZZ -0.41874 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00106 0.00000 138 5XZ 0.00000 0.00106 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00106 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02614 2 2S -0.02732 0.15066 3 2PX -0.00212 0.00393 0.19926 4 2PY -0.00212 0.00393 -0.00786 0.19926 5 2PZ -0.00212 0.00393 -0.00786 -0.00786 0.19926 6 3S -0.09457 0.14878 -0.00540 -0.00540 -0.00540 7 3PX 0.00348 -0.00414 0.09420 -0.00519 -0.00519 8 3PY 0.00348 -0.00414 -0.00519 0.09420 -0.00519 9 3PZ 0.00348 -0.00414 -0.00519 -0.00519 0.09420 10 4XX -0.00746 -0.00333 -0.00245 0.00052 0.00052 11 4YY -0.00746 -0.00333 0.00052 -0.00245 0.00052 12 4ZZ -0.00746 -0.00333 0.00052 0.00052 -0.00245 13 4XY -0.00021 0.00008 0.00012 0.00012 -0.00897 14 4XZ -0.00021 0.00008 0.00012 -0.00897 0.00012 15 4YZ -0.00021 0.00008 -0.00897 0.00012 0.00012 16 2 H 1S -0.02842 0.05449 -0.07714 0.07584 0.07584 17 2S -0.00689 0.01692 -0.05184 0.05676 0.05676 18 3PX -0.00167 0.00288 0.00188 0.00229 0.00229 19 3PY 0.00171 -0.00307 0.00266 0.00096 -0.00267 20 3PZ 0.00171 -0.00307 0.00266 -0.00267 0.00096 21 3 H 1S -0.02842 0.05449 0.07584 -0.07714 0.07584 22 2S -0.00689 0.01692 0.05676 -0.05184 0.05676 23 3PX 0.00171 -0.00307 0.00096 0.00266 -0.00267 24 3PY -0.00167 0.00288 0.00229 0.00188 0.00229 25 3PZ 0.00171 -0.00307 -0.00267 0.00266 0.00096 26 4 H 1S -0.02842 0.05449 0.07584 0.07584 -0.07714 27 2S -0.00689 0.01692 0.05676 0.05676 -0.05184 28 3PX 0.00171 -0.00307 0.00096 -0.00267 0.00266 29 3PY 0.00171 -0.00307 -0.00267 0.00096 0.00266 30 3PZ -0.00167 0.00288 0.00229 0.00229 0.00188 31 5 C 1S -0.00106 0.00244 -0.00460 -0.00460 0.00054 32 2S 0.00244 -0.00475 0.00873 0.00873 0.00074 33 2PX 0.00460 -0.00873 0.01412 0.01917 0.00399 34 2PY 0.00460 -0.00873 0.01917 0.01412 0.00399 35 2PZ 0.00054 0.00074 -0.00399 -0.00399 -0.00123 36 3S 0.00188 -0.00548 0.02450 0.02450 -0.01593 37 3PX 0.00155 -0.00369 0.00503 0.01930 -0.00102 38 3PY 0.00155 -0.00369 0.01930 0.00503 -0.00102 39 3PZ 0.00128 -0.00058 -0.00700 -0.00700 0.00447 40 4XX -0.00016 0.00026 -0.00071 -0.00084 -0.00005 41 4YY -0.00016 0.00026 -0.00084 -0.00071 -0.00005 42 4ZZ -0.00003 0.00007 0.00050 0.00050 0.00074 43 4XY -0.00034 0.00046 -0.00126 -0.00126 -0.00060 44 4XZ -0.00024 0.00052 -0.00106 -0.00103 -0.00009 45 4YZ -0.00024 0.00052 -0.00103 -0.00106 -0.00009 46 6 H 1S 0.00120 -0.00166 0.00443 0.00191 0.00060 47 2S -0.00058 0.00052 0.00164 0.00537 0.00076 48 3PX 0.00002 -0.00012 0.00025 0.00041 0.00014 49 3PY 0.00002 -0.00005 -0.00002 0.00020 0.00026 50 3PZ -0.00002 0.00009 -0.00014 -0.00016 0.00002 51 7 H 1S -0.00344 0.00573 -0.01151 -0.01151 -0.00373 52 2S -0.00297 0.00552 -0.01552 -0.01552 -0.00561 53 3PX 0.00008 -0.00013 0.00032 0.00024 0.00011 54 3PY 0.00008 -0.00013 0.00024 0.00032 0.00011 55 3PZ -0.00012 0.00019 -0.00045 -0.00045 -0.00033 56 8 H 1S 0.00120 -0.00166 0.00191 0.00443 0.00060 57 2S -0.00058 0.00052 0.00537 0.00164 0.00076 58 3PX 0.00002 -0.00005 0.00020 -0.00002 0.00026 59 3PY 0.00002 -0.00012 0.00041 0.00025 0.00014 60 3PZ -0.00002 0.00009 -0.00016 -0.00014 0.00002 61 9 C 1S -0.00106 0.00244 -0.00460 0.00054 -0.00460 62 2S 0.00244 -0.00475 0.00873 0.00074 0.00873 63 2PX 0.00460 -0.00873 0.01412 0.00399 0.01917 64 2PY 0.00054 0.00074 -0.00399 -0.00123 -0.00399 65 2PZ 0.00460 -0.00873 0.01917 0.00399 0.01412 66 3S 0.00188 -0.00548 0.02450 -0.01593 0.02450 67 3PX 0.00155 -0.00369 0.00503 -0.00102 0.01930 68 3PY 0.00128 -0.00058 -0.00700 0.00447 -0.00700 69 3PZ 0.00155 -0.00369 0.01930 -0.00102 0.00503 70 4XX -0.00016 0.00026 -0.00071 -0.00005 -0.00084 71 4YY -0.00003 0.00007 0.00050 0.00074 0.00050 72 4ZZ -0.00016 0.00026 -0.00084 -0.00005 -0.00071 73 4XY -0.00024 0.00052 -0.00106 -0.00009 -0.00103 74 4XZ -0.00034 0.00046 -0.00126 -0.00060 -0.00126 75 4YZ -0.00024 0.00052 -0.00103 -0.00009 -0.00106 76 10 H 1S 0.00120 -0.00166 0.00191 0.00060 0.00443 77 2S -0.00058 0.00052 0.00537 0.00076 0.00164 78 3PX 0.00002 -0.00005 0.00020 0.00026 -0.00002 79 3PY -0.00002 0.00009 -0.00016 0.00002 -0.00014 80 3PZ 0.00002 -0.00012 0.00041 0.00014 0.00025 81 11 H 1S -0.00344 0.00573 -0.01151 -0.00373 -0.01151 82 2S -0.00297 0.00552 -0.01552 -0.00561 -0.01552 83 3PX 0.00008 -0.00013 0.00032 0.00011 0.00024 84 3PY -0.00012 0.00019 -0.00045 -0.00033 -0.00045 85 3PZ 0.00008 -0.00013 0.00024 0.00011 0.00032 86 12 H 1S 0.00120 -0.00166 0.00443 0.00060 0.00191 87 2S -0.00058 0.00052 0.00164 0.00076 0.00537 88 3PX 0.00002 -0.00012 0.00025 0.00014 0.00041 89 3PY -0.00002 0.00009 -0.00014 0.00002 -0.00016 90 3PZ 0.00002 -0.00005 -0.00002 0.00026 0.00020 91 13 C 1S -0.00106 0.00244 0.00054 -0.00460 -0.00460 92 2S 0.00244 -0.00475 0.00074 0.00873 0.00873 93 2PX 0.00054 0.00074 -0.00123 -0.00399 -0.00399 94 2PY 0.00460 -0.00873 0.00399 0.01412 0.01917 95 2PZ 0.00460 -0.00873 0.00399 0.01917 0.01412 96 3S 0.00188 -0.00548 -0.01593 0.02450 0.02450 97 3PX 0.00128 -0.00058 0.00447 -0.00700 -0.00700 98 3PY 0.00155 -0.00369 -0.00102 0.00503 0.01930 99 3PZ 0.00155 -0.00369 -0.00102 0.01930 0.00503 100 4XX -0.00003 0.00007 0.00074 0.00050 0.00050 101 4YY -0.00016 0.00026 -0.00005 -0.00071 -0.00084 102 4ZZ -0.00016 0.00026 -0.00005 -0.00084 -0.00071 103 4XY -0.00024 0.00052 -0.00009 -0.00106 -0.00103 104 4XZ -0.00024 0.00052 -0.00009 -0.00103 -0.00106 105 4YZ -0.00034 0.00046 -0.00060 -0.00126 -0.00126 106 14 H 1S 0.00120 -0.00166 0.00060 0.00443 0.00191 107 2S -0.00058 0.00052 0.00076 0.00164 0.00537 108 3PX -0.00002 0.00009 0.00002 -0.00014 -0.00016 109 3PY 0.00002 -0.00012 0.00014 0.00025 0.00041 110 3PZ 0.00002 -0.00005 0.00026 -0.00002 0.00020 111 15 H 1S -0.00344 0.00573 -0.00373 -0.01151 -0.01151 112 2S -0.00297 0.00552 -0.00561 -0.01552 -0.01552 113 3PX -0.00012 0.00019 -0.00033 -0.00045 -0.00045 114 3PY 0.00008 -0.00013 0.00011 0.00032 0.00024 115 3PZ 0.00008 -0.00013 0.00011 0.00024 0.00032 116 16 H 1S 0.00120 -0.00166 0.00060 0.00191 0.00443 117 2S -0.00058 0.00052 0.00076 0.00537 0.00164 118 3PX -0.00002 0.00009 0.00002 -0.00016 -0.00014 119 3PY 0.00002 -0.00005 0.00026 0.00020 -0.00002 120 3PZ 0.00002 -0.00012 0.00014 0.00041 0.00025 121 17 P 1S -0.00116 0.00189 -0.00569 -0.00569 -0.00569 122 2S 0.00526 -0.00865 0.02525 0.02525 0.02525 123 2PX 0.00738 -0.01387 0.02025 0.02582 0.02582 124 2PY 0.00738 -0.01387 0.02582 0.02025 0.02582 125 2PZ 0.00738 -0.01387 0.02582 0.02582 0.02025 126 3S -0.00816 0.01058 -0.05562 -0.05562 -0.05562 127 3PX -0.01656 0.03292 -0.05508 -0.06519 -0.06519 128 3PY -0.01656 0.03292 -0.06519 -0.05508 -0.06519 129 3PZ -0.01656 0.03292 -0.06519 -0.06519 -0.05508 130 4S 0.01575 -0.01571 -0.01893 -0.01893 -0.01893 131 4PX 0.00344 -0.00354 0.01173 -0.02021 -0.02021 132 4PY 0.00344 -0.00354 -0.02021 0.01173 -0.02021 133 4PZ 0.00344 -0.00354 -0.02021 -0.02021 0.01173 134 5XX -0.00038 0.00055 0.01024 -0.00417 -0.00417 135 5YY -0.00038 0.00055 -0.00417 0.01024 -0.00417 136 5ZZ -0.00038 0.00055 -0.00417 -0.00417 0.01024 137 5XY -0.00448 0.00856 -0.00495 -0.00495 -0.01766 138 5XZ -0.00448 0.00856 -0.00495 -0.01766 -0.00495 139 5YZ -0.00448 0.00856 -0.01766 -0.00495 -0.00495 6 7 8 9 10 6 3S 0.16352 7 3PX -0.01154 0.04641 8 3PY -0.01154 -0.00239 0.04641 9 3PZ -0.01154 -0.00239 -0.00239 0.04641 10 4XX -0.00287 -0.00099 0.00040 0.00040 0.00019 11 4YY -0.00287 0.00040 -0.00099 0.00040 0.00012 12 4ZZ -0.00287 0.00040 0.00040 -0.00099 0.00012 13 4XY 0.00045 0.00015 0.00015 -0.00420 -0.00001 14 4XZ 0.00045 0.00015 -0.00420 0.00015 -0.00001 15 4YZ 0.00045 -0.00420 0.00015 0.00015 0.00009 16 2 H 1S 0.05138 -0.03968 0.03366 0.03366 0.00020 17 2S 0.01411 -0.02571 0.02589 0.02589 0.00044 18 3PX 0.00267 0.00071 0.00093 0.00093 -0.00007 19 3PY -0.00315 0.00138 0.00058 -0.00116 0.00002 20 3PZ -0.00315 0.00138 -0.00116 0.00058 0.00002 21 3 H 1S 0.05138 0.03366 -0.03968 0.03366 -0.00191 22 2S 0.01411 0.02589 -0.02571 0.02589 -0.00093 23 3PX -0.00315 0.00058 0.00138 -0.00116 0.00005 24 3PY 0.00267 0.00093 0.00071 0.00093 -0.00007 25 3PZ -0.00315 -0.00116 0.00138 0.00058 0.00010 26 4 H 1S 0.05138 0.03366 0.03366 -0.03968 -0.00191 27 2S 0.01411 0.02589 0.02589 -0.02571 -0.00093 28 3PX -0.00315 0.00058 -0.00116 0.00138 0.00005 29 3PY -0.00315 -0.00116 0.00058 0.00138 0.00010 30 3PZ 0.00267 0.00093 0.00093 0.00071 -0.00007 31 5 C 1S 0.00188 -0.00155 -0.00155 0.00128 -0.00016 32 2S -0.00548 0.00369 0.00369 -0.00058 0.00026 33 2PX -0.02450 0.00503 0.01930 0.00700 0.00071 34 2PY -0.02450 0.01930 0.00503 0.00700 0.00084 35 2PZ -0.01593 0.00102 0.00102 0.00447 -0.00005 36 3S -0.00976 0.01096 0.01096 -0.00624 0.00017 37 3PX -0.01096 0.00092 0.01343 0.00230 0.00038 38 3PY -0.01096 0.01343 0.00092 0.00230 0.00023 39 3PZ -0.00624 -0.00230 -0.00230 0.00426 0.00003 40 4XX 0.00017 -0.00038 -0.00023 0.00003 -0.00001 41 4YY 0.00017 -0.00023 -0.00038 0.00003 0.00002 42 4ZZ 0.00033 0.00019 0.00019 0.00024 -0.00001 43 4XY 0.00126 -0.00070 -0.00070 -0.00044 0.00001 44 4XZ 0.00132 -0.00097 -0.00050 -0.00030 -0.00003 45 4YZ 0.00132 -0.00050 -0.00097 -0.00030 -0.00005 46 6 H 1S -0.00823 0.00733 -0.00247 0.00175 0.00007 47 2S -0.00451 0.00444 0.00034 0.00142 -0.00007 48 3PX -0.00065 0.00028 0.00025 0.00020 0.00002 49 3PY -0.00017 0.00006 0.00017 0.00017 0.00002 50 3PZ 0.00002 -0.00021 0.00010 0.00006 -0.00001 51 7 H 1S 0.02387 -0.00997 -0.00997 -0.00774 -0.00045 52 2S 0.02004 -0.01092 -0.01092 -0.00668 -0.00036 53 3PX 0.00021 -0.00005 0.00013 -0.00008 0.00000 54 3PY 0.00021 0.00013 -0.00005 -0.00008 0.00000 55 3PZ 0.00035 -0.00028 -0.00028 -0.00022 -0.00001 56 8 H 1S -0.00823 -0.00247 0.00733 0.00175 0.00004 57 2S -0.00451 0.00034 0.00444 0.00142 -0.00006 58 3PX -0.00017 0.00017 0.00006 0.00017 0.00001 59 3PY -0.00065 0.00025 0.00028 0.00020 0.00001 60 3PZ 0.00002 0.00010 -0.00021 0.00006 0.00000 61 9 C 1S 0.00188 -0.00155 0.00128 -0.00155 -0.00016 62 2S -0.00548 0.00369 -0.00058 0.00369 0.00026 63 2PX -0.02450 0.00503 0.00700 0.01930 0.00071 64 2PY -0.01593 0.00102 0.00447 0.00102 -0.00005 65 2PZ -0.02450 0.01930 0.00700 0.00503 0.00084 66 3S -0.00976 0.01096 -0.00624 0.01096 0.00017 67 3PX -0.01096 0.00092 0.00230 0.01343 0.00038 68 3PY -0.00624 -0.00230 0.00426 -0.00230 0.00003 69 3PZ -0.01096 0.01343 0.00230 0.00092 0.00023 70 4XX 0.00017 -0.00038 0.00003 -0.00023 -0.00001 71 4YY 0.00033 0.00019 0.00024 0.00019 -0.00001 72 4ZZ 0.00017 -0.00023 0.00003 -0.00038 0.00002 73 4XY 0.00132 -0.00097 -0.00030 -0.00050 -0.00003 74 4XZ 0.00126 -0.00070 -0.00044 -0.00070 0.00001 75 4YZ 0.00132 -0.00050 -0.00030 -0.00097 -0.00005 76 10 H 1S -0.00823 -0.00247 0.00175 0.00733 0.00004 77 2S -0.00451 0.00034 0.00142 0.00444 -0.00006 78 3PX -0.00017 0.00017 0.00017 0.00006 0.00001 79 3PY 0.00002 0.00010 0.00006 -0.00021 0.00000 80 3PZ -0.00065 0.00025 0.00020 0.00028 0.00001 81 11 H 1S 0.02387 -0.00997 -0.00774 -0.00997 -0.00045 82 2S 0.02004 -0.01092 -0.00668 -0.01092 -0.00036 83 3PX 0.00021 -0.00005 -0.00008 0.00013 0.00000 84 3PY 0.00035 -0.00028 -0.00022 -0.00028 -0.00001 85 3PZ 0.00021 0.00013 -0.00008 -0.00005 0.00000 86 12 H 1S -0.00823 0.00733 0.00175 -0.00247 0.00007 87 2S -0.00451 0.00444 0.00142 0.00034 -0.00007 88 3PX -0.00065 0.00028 0.00020 0.00025 0.00002 89 3PY 0.00002 -0.00021 0.00006 0.00010 -0.00001 90 3PZ -0.00017 0.00006 0.00017 0.00017 0.00002 91 13 C 1S 0.00188 0.00128 -0.00155 -0.00155 -0.00003 92 2S -0.00548 -0.00058 0.00369 0.00369 0.00007 93 2PX -0.01593 0.00447 0.00102 0.00102 0.00074 94 2PY -0.02450 0.00700 0.00503 0.01930 -0.00050 95 2PZ -0.02450 0.00700 0.01930 0.00503 -0.00050 96 3S -0.00976 -0.00624 0.01096 0.01096 0.00033 97 3PX -0.00624 0.00426 -0.00230 -0.00230 0.00024 98 3PY -0.01096 0.00230 0.00092 0.01343 -0.00019 99 3PZ -0.01096 0.00230 0.01343 0.00092 -0.00019 100 4XX 0.00033 0.00024 0.00019 0.00019 -0.00001 101 4YY 0.00017 0.00003 -0.00038 -0.00023 -0.00001 102 4ZZ 0.00017 0.00003 -0.00023 -0.00038 -0.00001 103 4XY 0.00132 -0.00030 -0.00097 -0.00050 0.00001 104 4XZ 0.00132 -0.00030 -0.00050 -0.00097 0.00001 105 4YZ 0.00126 -0.00044 -0.00070 -0.00070 -0.00004 106 14 H 1S -0.00823 0.00175 0.00733 -0.00247 0.00032 107 2S -0.00451 0.00142 0.00444 0.00034 0.00028 108 3PX 0.00002 0.00006 -0.00021 0.00010 0.00000 109 3PY -0.00065 0.00020 0.00028 0.00025 0.00000 110 3PZ -0.00017 0.00017 0.00006 0.00017 -0.00003 111 15 H 1S 0.02387 -0.00774 -0.00997 -0.00997 0.00009 112 2S 0.02004 -0.00668 -0.01092 -0.01092 0.00005 113 3PX 0.00035 -0.00022 -0.00028 -0.00028 0.00002 114 3PY 0.00021 -0.00008 -0.00005 0.00013 0.00000 115 3PZ 0.00021 -0.00008 0.00013 -0.00005 0.00000 116 16 H 1S -0.00823 0.00175 -0.00247 0.00733 0.00032 117 2S -0.00451 0.00142 0.00034 0.00444 0.00028 118 3PX 0.00002 0.00006 0.00010 -0.00021 0.00000 119 3PY -0.00017 0.00017 0.00017 0.00006 -0.00003 120 3PZ -0.00065 0.00020 0.00025 0.00028 0.00000 121 17 P 1S 0.00178 -0.00146 -0.00146 -0.00146 0.00007 122 2S -0.00506 0.00691 0.00691 0.00691 -0.00048 123 2PX -0.01967 0.01052 0.01208 0.01208 0.00095 124 2PY -0.01967 0.01208 0.01052 0.01208 -0.00053 125 2PZ -0.01967 0.01208 0.01208 0.01052 -0.00053 126 3S -0.00046 -0.01692 -0.01692 -0.01692 0.00094 127 3PX 0.03941 -0.02821 -0.03009 -0.03009 -0.00199 128 3PY 0.03941 -0.03009 -0.02821 -0.03009 0.00059 129 3PZ 0.03941 -0.03009 -0.03009 -0.02821 0.00059 130 4S -0.01925 -0.00510 -0.00510 -0.00510 0.00052 131 4PX -0.00891 0.00557 -0.00676 -0.00676 -0.00043 132 4PY -0.00891 -0.00676 0.00557 -0.00676 0.00054 133 4PZ -0.00891 -0.00676 -0.00676 0.00557 0.00054 134 5XX 0.00070 0.00577 -0.00261 -0.00261 -0.00017 135 5YY 0.00070 -0.00261 0.00577 -0.00261 0.00006 136 5ZZ 0.00070 -0.00261 -0.00261 0.00577 0.00006 137 5XY 0.01251 -0.00348 -0.00348 -0.00882 -0.00011 138 5XZ 0.01251 -0.00348 -0.00882 -0.00348 -0.00011 139 5YZ 0.01251 -0.00882 -0.00348 -0.00348 -0.00024 11 12 13 14 15 11 4YY 0.00019 12 4ZZ 0.00012 0.00019 13 4XY -0.00001 0.00009 0.00044 14 4XZ 0.00009 -0.00001 0.00000 0.00044 15 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00044 16 2 H 1S -0.00191 -0.00191 -0.00335 -0.00335 0.00346 17 2S -0.00093 -0.00093 -0.00261 -0.00261 0.00238 18 3PX -0.00007 -0.00007 -0.00010 -0.00010 -0.00008 19 3PY 0.00005 0.00010 0.00011 -0.00005 -0.00012 20 3PZ 0.00010 0.00005 -0.00005 0.00011 -0.00012 21 3 H 1S 0.00020 -0.00191 -0.00335 0.00346 -0.00335 22 2S 0.00044 -0.00093 -0.00261 0.00238 -0.00261 23 3PX 0.00002 0.00010 0.00011 -0.00012 -0.00005 24 3PY -0.00007 -0.00007 -0.00010 -0.00008 -0.00010 25 3PZ 0.00002 0.00005 -0.00005 -0.00012 0.00011 26 4 H 1S -0.00191 0.00020 0.00346 -0.00335 -0.00335 27 2S -0.00093 0.00044 0.00238 -0.00261 -0.00261 28 3PX 0.00010 0.00002 -0.00012 0.00011 -0.00005 29 3PY 0.00005 0.00002 -0.00012 -0.00005 0.00011 30 3PZ -0.00007 -0.00007 -0.00008 -0.00010 -0.00010 31 5 C 1S -0.00016 -0.00003 -0.00034 0.00024 0.00024 32 2S 0.00026 0.00007 0.00046 -0.00052 -0.00052 33 2PX 0.00084 -0.00050 0.00126 -0.00106 -0.00103 34 2PY 0.00071 -0.00050 0.00126 -0.00103 -0.00106 35 2PZ -0.00005 0.00074 -0.00060 0.00009 0.00009 36 3S 0.00017 0.00033 0.00126 -0.00132 -0.00132 37 3PX 0.00023 -0.00019 0.00070 -0.00097 -0.00050 38 3PY 0.00038 -0.00019 0.00070 -0.00050 -0.00097 39 3PZ 0.00003 0.00024 -0.00044 0.00030 0.00030 40 4XX 0.00002 -0.00001 0.00001 0.00003 0.00005 41 4YY -0.00001 -0.00001 0.00001 0.00005 0.00003 42 4ZZ -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 43 4XY 0.00001 -0.00004 0.00007 0.00007 0.00007 44 4XZ -0.00005 0.00001 -0.00007 0.00006 0.00003 45 4YZ -0.00003 0.00001 -0.00007 0.00003 0.00006 46 6 H 1S 0.00004 0.00032 -0.00012 -0.00026 -0.00015 47 2S -0.00006 0.00028 -0.00026 -0.00037 0.00005 48 3PX 0.00001 0.00000 0.00002 -0.00003 -0.00002 49 3PY 0.00001 -0.00003 0.00002 -0.00001 -0.00001 50 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00045 0.00009 -0.00047 0.00071 0.00071 52 2S -0.00036 0.00005 -0.00031 0.00084 0.00084 53 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 54 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 55 3PZ -0.00001 0.00002 -0.00002 0.00002 0.00002 56 8 H 1S 0.00007 0.00032 -0.00012 -0.00015 -0.00026 57 2S -0.00007 0.00028 -0.00026 0.00005 -0.00037 58 3PX 0.00002 -0.00003 0.00002 -0.00001 -0.00001 59 3PY 0.00002 0.00000 0.00002 -0.00002 -0.00003 60 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S -0.00003 -0.00016 0.00024 -0.00034 0.00024 62 2S 0.00007 0.00026 -0.00052 0.00046 -0.00052 63 2PX -0.00050 0.00084 -0.00106 0.00126 -0.00103 64 2PY 0.00074 -0.00005 0.00009 -0.00060 0.00009 65 2PZ -0.00050 0.00071 -0.00103 0.00126 -0.00106 66 3S 0.00033 0.00017 -0.00132 0.00126 -0.00132 67 3PX -0.00019 0.00023 -0.00097 0.00070 -0.00050 68 3PY 0.00024 0.00003 0.00030 -0.00044 0.00030 69 3PZ -0.00019 0.00038 -0.00050 0.00070 -0.00097 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00005 71 4YY -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 72 4ZZ -0.00001 -0.00001 0.00005 0.00001 0.00003 73 4XY 0.00001 -0.00005 0.00006 -0.00007 0.00003 74 4XZ -0.00004 0.00001 0.00007 0.00007 0.00007 75 4YZ 0.00001 -0.00003 0.00003 -0.00007 0.00006 76 10 H 1S 0.00032 0.00007 -0.00015 -0.00012 -0.00026 77 2S 0.00028 -0.00007 0.00005 -0.00026 -0.00037 78 3PX -0.00003 0.00002 -0.00001 0.00002 -0.00001 79 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 80 3PZ 0.00000 0.00002 -0.00002 0.00002 -0.00003 81 11 H 1S 0.00009 -0.00045 0.00071 -0.00047 0.00071 82 2S 0.00005 -0.00036 0.00084 -0.00031 0.00084 83 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 84 3PY 0.00002 -0.00001 0.00002 -0.00002 0.00002 85 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 86 12 H 1S 0.00032 0.00004 -0.00026 -0.00012 -0.00015 87 2S 0.00028 -0.00006 -0.00037 -0.00026 0.00005 88 3PX 0.00000 0.00001 -0.00003 0.00002 -0.00002 89 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00001 -0.00001 0.00002 -0.00001 91 13 C 1S -0.00016 -0.00016 0.00024 0.00024 -0.00034 92 2S 0.00026 0.00026 -0.00052 -0.00052 0.00046 93 2PX -0.00005 -0.00005 0.00009 0.00009 -0.00060 94 2PY 0.00071 0.00084 -0.00106 -0.00103 0.00126 95 2PZ 0.00084 0.00071 -0.00103 -0.00106 0.00126 96 3S 0.00017 0.00017 -0.00132 -0.00132 0.00126 97 3PX 0.00003 0.00003 0.00030 0.00030 -0.00044 98 3PY 0.00038 0.00023 -0.00097 -0.00050 0.00070 99 3PZ 0.00023 0.00038 -0.00050 -0.00097 0.00070 100 4XX -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 101 4YY -0.00001 0.00002 0.00003 0.00005 0.00001 102 4ZZ 0.00002 -0.00001 0.00005 0.00003 0.00001 103 4XY -0.00003 -0.00005 0.00006 0.00003 -0.00007 104 4XZ -0.00005 -0.00003 0.00003 0.00006 -0.00007 105 4YZ 0.00001 0.00001 0.00007 0.00007 0.00007 106 14 H 1S 0.00007 0.00004 -0.00026 -0.00015 -0.00012 107 2S -0.00007 -0.00006 -0.00037 0.00005 -0.00026 108 3PX -0.00001 0.00000 0.00001 0.00001 -0.00002 109 3PY 0.00002 0.00001 -0.00003 -0.00002 0.00002 110 3PZ 0.00002 0.00001 -0.00001 -0.00001 0.00002 111 15 H 1S -0.00045 -0.00045 0.00071 0.00071 -0.00047 112 2S -0.00036 -0.00036 0.00084 0.00084 -0.00031 113 3PX -0.00001 -0.00001 0.00002 0.00002 -0.00002 114 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 116 16 H 1S 0.00004 0.00007 -0.00015 -0.00026 -0.00012 117 2S -0.00006 -0.00007 0.00005 -0.00037 -0.00026 118 3PX 0.00000 -0.00001 0.00001 0.00001 -0.00002 119 3PY 0.00001 0.00002 -0.00001 -0.00001 0.00002 120 3PZ 0.00001 0.00002 -0.00002 -0.00003 0.00002 121 17 P 1S 0.00007 0.00007 0.00037 0.00037 0.00037 122 2S -0.00048 -0.00048 -0.00205 -0.00205 -0.00205 123 2PX -0.00053 -0.00053 -0.00087 -0.00087 -0.00183 124 2PY 0.00095 -0.00053 -0.00087 -0.00183 -0.00087 125 2PZ -0.00053 0.00095 -0.00183 -0.00087 -0.00087 126 3S 0.00094 0.00094 0.00464 0.00464 0.00464 127 3PX 0.00059 0.00059 0.00195 0.00195 0.00423 128 3PY -0.00199 0.00059 0.00195 0.00423 0.00195 129 3PZ 0.00059 -0.00199 0.00423 0.00195 0.00195 130 4S 0.00052 0.00052 0.00138 0.00138 0.00138 131 4PX 0.00054 0.00054 0.00072 0.00072 -0.00022 132 4PY -0.00043 0.00054 0.00072 -0.00022 0.00072 133 4PZ 0.00054 -0.00043 -0.00022 0.00072 0.00072 134 5XX 0.00006 0.00006 0.00013 0.00013 -0.00040 135 5YY -0.00017 0.00006 0.00013 -0.00040 0.00013 136 5ZZ 0.00006 -0.00017 -0.00040 0.00013 0.00013 137 5XY -0.00011 -0.00024 0.00104 0.00009 0.00009 138 5XZ -0.00024 -0.00011 0.00009 0.00104 0.00009 139 5YZ -0.00011 -0.00011 0.00009 0.00009 0.00104 16 17 18 19 20 16 2 H 1S 0.10456 17 2S 0.06786 0.04773 18 3PX 0.00207 0.00118 0.00013 19 3PY -0.00270 -0.00143 -0.00005 0.00014 20 3PZ -0.00270 -0.00143 -0.00005 0.00008 0.00014 21 3 H 1S -0.00876 -0.01308 0.00175 -0.00146 0.00122 22 2S -0.01308 -0.01102 0.00093 -0.00056 0.00134 23 3PX -0.00146 -0.00056 -0.00005 0.00012 0.00003 24 3PY 0.00175 0.00093 0.00013 -0.00005 -0.00004 25 3PZ 0.00122 0.00134 -0.00004 0.00003 0.00000 26 4 H 1S -0.00876 -0.01308 0.00175 0.00122 -0.00146 27 2S -0.01308 -0.01102 0.00093 0.00134 -0.00056 28 3PX -0.00146 -0.00056 -0.00005 0.00003 0.00012 29 3PY 0.00122 0.00134 -0.00004 0.00000 0.00003 30 3PZ 0.00175 0.00093 0.00013 -0.00004 -0.00005 31 5 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 32 2S -0.00166 0.00052 0.00005 0.00012 0.00009 33 2PX -0.00191 -0.00537 0.00020 0.00041 0.00016 34 2PY -0.00443 -0.00164 -0.00002 0.00025 0.00014 35 2PZ 0.00060 0.00076 -0.00026 -0.00014 0.00002 36 3S -0.00823 -0.00451 0.00017 0.00065 0.00002 37 3PX 0.00247 -0.00034 0.00017 0.00025 -0.00010 38 3PY -0.00733 -0.00444 0.00006 0.00028 0.00021 39 3PZ 0.00175 0.00142 -0.00017 -0.00020 0.00006 40 4XX 0.00004 -0.00006 -0.00001 -0.00001 0.00000 41 4YY 0.00007 -0.00007 -0.00002 -0.00002 -0.00001 42 4ZZ 0.00032 0.00028 0.00003 0.00000 0.00000 43 4XY -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 44 4XZ 0.00015 -0.00005 -0.00001 -0.00002 -0.00001 45 4YZ 0.00026 0.00037 -0.00001 -0.00003 -0.00001 46 6 H 1S -0.00046 0.00279 -0.00011 -0.00004 0.00004 47 2S 0.00279 0.00433 0.00002 -0.00004 -0.00006 48 3PX 0.00004 0.00004 0.00000 0.00000 0.00000 49 3PY 0.00011 -0.00002 0.00000 0.00000 0.00000 50 3PZ 0.00004 -0.00006 0.00000 0.00000 0.00000 51 7 H 1S 0.00136 0.00199 -0.00004 -0.00023 -0.00013 52 2S 0.00037 0.00033 -0.00018 -0.00027 -0.00014 53 3PX -0.00005 -0.00002 0.00001 0.00001 0.00001 54 3PY 0.00003 0.00013 0.00001 0.00000 0.00000 55 3PZ -0.00002 0.00003 -0.00001 -0.00001 0.00000 56 8 H 1S 0.00025 -0.00110 0.00004 0.00007 0.00007 57 2S -0.00110 -0.00203 0.00009 0.00007 0.00009 58 3PX -0.00004 -0.00009 0.00000 0.00000 0.00000 59 3PY -0.00007 -0.00007 0.00000 0.00000 0.00001 60 3PZ 0.00007 0.00009 0.00000 -0.00001 0.00000 61 9 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 62 2S -0.00166 0.00052 0.00005 0.00009 0.00012 63 2PX -0.00191 -0.00537 0.00020 0.00016 0.00041 64 2PY 0.00060 0.00076 -0.00026 0.00002 -0.00014 65 2PZ -0.00443 -0.00164 -0.00002 0.00014 0.00025 66 3S -0.00823 -0.00451 0.00017 0.00002 0.00065 67 3PX 0.00247 -0.00034 0.00017 -0.00010 0.00025 68 3PY 0.00175 0.00142 -0.00017 0.00006 -0.00020 69 3PZ -0.00733 -0.00444 0.00006 0.00021 0.00028 70 4XX 0.00004 -0.00006 -0.00001 0.00000 -0.00001 71 4YY 0.00032 0.00028 0.00003 0.00000 0.00000 72 4ZZ 0.00007 -0.00007 -0.00002 -0.00001 -0.00002 73 4XY 0.00015 -0.00005 -0.00001 -0.00001 -0.00002 74 4XZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 75 4YZ 0.00026 0.00037 -0.00001 -0.00001 -0.00003 76 10 H 1S 0.00025 -0.00110 0.00004 0.00007 0.00007 77 2S -0.00110 -0.00203 0.00009 0.00009 0.00007 78 3PX -0.00004 -0.00009 0.00000 0.00000 0.00000 79 3PY 0.00007 0.00009 0.00000 0.00000 -0.00001 80 3PZ -0.00007 -0.00007 0.00000 0.00001 0.00000 81 11 H 1S 0.00136 0.00199 -0.00004 -0.00013 -0.00023 82 2S 0.00037 0.00033 -0.00018 -0.00014 -0.00027 83 3PX -0.00005 -0.00002 0.00001 0.00001 0.00001 84 3PY -0.00002 0.00003 -0.00001 0.00000 -0.00001 85 3PZ 0.00003 0.00013 0.00001 0.00000 0.00000 86 12 H 1S -0.00046 0.00279 -0.00011 0.00004 -0.00004 87 2S 0.00279 0.00433 0.00002 -0.00006 -0.00004 88 3PX 0.00004 0.00004 0.00000 0.00000 0.00000 89 3PY 0.00004 -0.00006 0.00000 0.00000 0.00000 90 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 91 13 C 1S -0.00344 -0.00297 -0.00012 -0.00008 -0.00008 92 2S 0.00573 0.00552 0.00019 0.00013 0.00013 93 2PX -0.00373 -0.00561 -0.00033 -0.00011 -0.00011 94 2PY 0.01151 0.01552 0.00045 0.00032 0.00024 95 2PZ 0.01151 0.01552 0.00045 0.00024 0.00032 96 3S 0.02387 0.02004 0.00035 -0.00021 -0.00021 97 3PX -0.00774 -0.00668 -0.00022 0.00008 0.00008 98 3PY 0.00997 0.01092 0.00028 -0.00005 0.00013 99 3PZ 0.00997 0.01092 0.00028 0.00013 -0.00005 100 4XX 0.00009 0.00005 0.00002 0.00000 0.00000 101 4YY -0.00045 -0.00036 -0.00001 0.00000 0.00000 102 4ZZ -0.00045 -0.00036 -0.00001 0.00000 0.00000 103 4XY -0.00071 -0.00084 -0.00002 -0.00001 -0.00001 104 4XZ -0.00071 -0.00084 -0.00002 -0.00001 -0.00001 105 4YZ -0.00047 -0.00031 -0.00002 0.00000 0.00000 106 14 H 1S 0.00136 0.00037 -0.00002 -0.00003 0.00005 107 2S 0.00199 0.00033 0.00003 -0.00013 0.00002 108 3PX -0.00013 -0.00014 0.00000 0.00000 -0.00001 109 3PY 0.00023 0.00027 0.00001 0.00000 0.00001 110 3PZ 0.00004 0.00018 0.00001 0.00001 0.00001 111 15 H 1S -0.00690 -0.00900 -0.00023 -0.00014 -0.00014 112 2S -0.00900 -0.00983 -0.00036 -0.00014 -0.00014 113 3PX -0.00023 -0.00036 -0.00002 -0.00001 -0.00001 114 3PY 0.00014 0.00014 0.00001 0.00001 0.00000 115 3PZ 0.00014 0.00014 0.00001 0.00000 0.00001 116 16 H 1S 0.00136 0.00037 -0.00002 0.00005 -0.00003 117 2S 0.00199 0.00033 0.00003 0.00002 -0.00013 118 3PX -0.00013 -0.00014 0.00000 -0.00001 0.00000 119 3PY 0.00004 0.00018 0.00001 0.00001 0.00001 120 3PZ 0.00023 0.00027 0.00001 0.00001 0.00000 121 17 P 1S -0.00154 -0.00240 -0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 0.00061 0.00018 0.00018 123 2PX 0.00464 0.00395 0.00048 0.00024 0.00024 124 2PY 0.00382 0.00959 0.00053 0.00036 0.00039 125 2PZ 0.00382 0.00959 0.00053 0.00039 0.00036 126 3S -0.01710 -0.01672 -0.00154 -0.00059 -0.00059 127 3PX -0.01141 -0.00934 -0.00120 -0.00067 -0.00067 128 3PY -0.01222 -0.02099 -0.00175 -0.00120 -0.00144 129 3PZ -0.01222 -0.02099 -0.00175 -0.00144 -0.00120 130 4S -0.01298 -0.00816 -0.00089 0.00023 0.00023 131 4PX -0.01980 -0.01348 -0.00040 0.00044 0.00044 132 4PY 0.00252 0.00120 -0.00048 0.00007 -0.00051 133 4PZ 0.00252 0.00120 -0.00048 -0.00051 0.00007 134 5XX -0.00643 -0.00400 0.00001 0.00015 0.00015 135 5YY 0.00388 0.00236 0.00004 0.00004 -0.00021 136 5ZZ 0.00388 0.00236 0.00004 -0.00021 0.00004 137 5XY -0.00402 -0.00526 -0.00017 -0.00007 -0.00029 138 5XZ -0.00402 -0.00526 -0.00017 -0.00029 -0.00007 139 5YZ 0.00659 0.00421 -0.00009 -0.00035 -0.00035 21 22 23 24 25 21 3 H 1S 0.10456 22 2S 0.06786 0.04773 23 3PX -0.00270 -0.00143 0.00014 24 3PY 0.00207 0.00118 -0.00005 0.00013 25 3PZ -0.00270 -0.00143 0.00008 -0.00005 0.00014 26 4 H 1S -0.00876 -0.01308 0.00122 0.00175 -0.00146 27 2S -0.01308 -0.01102 0.00134 0.00093 -0.00056 28 3PX 0.00122 0.00134 0.00000 -0.00004 0.00003 29 3PY -0.00146 -0.00056 0.00003 -0.00005 0.00012 30 3PZ 0.00175 0.00093 -0.00004 0.00013 -0.00005 31 5 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 32 2S -0.00166 0.00052 0.00012 0.00005 0.00009 33 2PX -0.00443 -0.00164 0.00025 -0.00002 0.00014 34 2PY -0.00191 -0.00537 0.00041 0.00020 0.00016 35 2PZ 0.00060 0.00076 -0.00014 -0.00026 0.00002 36 3S -0.00823 -0.00451 0.00065 0.00017 0.00002 37 3PX -0.00733 -0.00444 0.00028 0.00006 0.00021 38 3PY 0.00247 -0.00034 0.00025 0.00017 -0.00010 39 3PZ 0.00175 0.00142 -0.00020 -0.00017 0.00006 40 4XX 0.00007 -0.00007 -0.00002 -0.00002 -0.00001 41 4YY 0.00004 -0.00006 -0.00001 -0.00001 0.00000 42 4ZZ 0.00032 0.00028 0.00000 0.00003 0.00000 43 4XY -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 44 4XZ 0.00026 0.00037 -0.00003 -0.00001 -0.00001 45 4YZ 0.00015 -0.00005 -0.00002 -0.00001 -0.00001 46 6 H 1S 0.00025 -0.00110 0.00007 0.00004 0.00007 47 2S -0.00110 -0.00203 0.00007 0.00009 0.00009 48 3PX -0.00007 -0.00007 0.00000 0.00000 0.00001 49 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 50 3PZ 0.00007 0.00009 -0.00001 0.00000 0.00000 51 7 H 1S 0.00136 0.00199 -0.00023 -0.00004 -0.00013 52 2S 0.00037 0.00033 -0.00027 -0.00018 -0.00014 53 3PX 0.00003 0.00013 0.00000 0.00001 0.00000 54 3PY -0.00005 -0.00002 0.00001 0.00001 0.00001 55 3PZ -0.00002 0.00003 -0.00001 -0.00001 0.00000 56 8 H 1S -0.00046 0.00279 -0.00004 -0.00011 0.00004 57 2S 0.00279 0.00433 -0.00004 0.00002 -0.00006 58 3PX 0.00011 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 60 3PZ 0.00004 -0.00006 0.00000 0.00000 0.00000 61 9 C 1S -0.00344 -0.00297 -0.00008 -0.00012 -0.00008 62 2S 0.00573 0.00552 0.00013 0.00019 0.00013 63 2PX 0.01151 0.01552 0.00032 0.00045 0.00024 64 2PY -0.00373 -0.00561 -0.00011 -0.00033 -0.00011 65 2PZ 0.01151 0.01552 0.00024 0.00045 0.00032 66 3S 0.02387 0.02004 -0.00021 0.00035 -0.00021 67 3PX 0.00997 0.01092 -0.00005 0.00028 0.00013 68 3PY -0.00774 -0.00668 0.00008 -0.00022 0.00008 69 3PZ 0.00997 0.01092 0.00013 0.00028 -0.00005 70 4XX -0.00045 -0.00036 0.00000 -0.00001 0.00000 71 4YY 0.00009 0.00005 0.00000 0.00002 0.00000 72 4ZZ -0.00045 -0.00036 0.00000 -0.00001 0.00000 73 4XY -0.00071 -0.00084 -0.00001 -0.00002 -0.00001 74 4XZ -0.00047 -0.00031 0.00000 -0.00002 0.00000 75 4YZ -0.00071 -0.00084 -0.00001 -0.00002 -0.00001 76 10 H 1S 0.00136 0.00037 0.00005 -0.00002 -0.00003 77 2S 0.00199 0.00033 0.00002 0.00003 -0.00013 78 3PX 0.00004 0.00018 0.00001 0.00001 0.00001 79 3PY -0.00013 -0.00014 -0.00001 0.00000 0.00000 80 3PZ 0.00023 0.00027 0.00001 0.00001 0.00000 81 11 H 1S -0.00690 -0.00900 -0.00014 -0.00023 -0.00014 82 2S -0.00900 -0.00983 -0.00014 -0.00036 -0.00014 83 3PX 0.00014 0.00014 0.00001 0.00001 0.00000 84 3PY -0.00023 -0.00036 -0.00001 -0.00002 -0.00001 85 3PZ 0.00014 0.00014 0.00000 0.00001 0.00001 86 12 H 1S 0.00136 0.00037 -0.00003 -0.00002 0.00005 87 2S 0.00199 0.00033 -0.00013 0.00003 0.00002 88 3PX 0.00023 0.00027 0.00000 0.00001 0.00001 89 3PY -0.00013 -0.00014 0.00000 0.00000 -0.00001 90 3PZ 0.00004 0.00018 0.00001 0.00001 0.00001 91 13 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 92 2S -0.00166 0.00052 0.00009 0.00005 0.00012 93 2PX 0.00060 0.00076 0.00002 -0.00026 -0.00014 94 2PY -0.00191 -0.00537 0.00016 0.00020 0.00041 95 2PZ -0.00443 -0.00164 0.00014 -0.00002 0.00025 96 3S -0.00823 -0.00451 0.00002 0.00017 0.00065 97 3PX 0.00175 0.00142 0.00006 -0.00017 -0.00020 98 3PY 0.00247 -0.00034 -0.00010 0.00017 0.00025 99 3PZ -0.00733 -0.00444 0.00021 0.00006 0.00028 100 4XX 0.00032 0.00028 0.00000 0.00003 0.00000 101 4YY 0.00004 -0.00006 0.00000 -0.00001 -0.00001 102 4ZZ 0.00007 -0.00007 -0.00001 -0.00002 -0.00002 103 4XY 0.00015 -0.00005 -0.00001 -0.00001 -0.00002 104 4XZ 0.00026 0.00037 -0.00001 -0.00001 -0.00003 105 4YZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 106 14 H 1S -0.00046 0.00279 0.00004 -0.00011 -0.00004 107 2S 0.00279 0.00433 -0.00006 0.00002 -0.00004 108 3PX 0.00004 -0.00006 0.00000 0.00000 0.00000 109 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 110 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 111 15 H 1S 0.00136 0.00199 -0.00013 -0.00004 -0.00023 112 2S 0.00037 0.00033 -0.00014 -0.00018 -0.00027 113 3PX -0.00002 0.00003 0.00000 -0.00001 -0.00001 114 3PY -0.00005 -0.00002 0.00001 0.00001 0.00001 115 3PZ 0.00003 0.00013 0.00000 0.00001 0.00000 116 16 H 1S 0.00025 -0.00110 0.00007 0.00004 0.00007 117 2S -0.00110 -0.00203 0.00009 0.00009 0.00007 118 3PX 0.00007 0.00009 0.00000 0.00000 -0.00001 119 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 120 3PZ -0.00007 -0.00007 0.00001 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 -0.00014 0.00000 122 2S 0.00640 0.00891 0.00018 0.00061 0.00018 123 2PX 0.00382 0.00959 0.00036 0.00053 0.00039 124 2PY 0.00464 0.00395 0.00024 0.00048 0.00024 125 2PZ 0.00382 0.00959 0.00039 0.00053 0.00036 126 3S -0.01710 -0.01672 -0.00059 -0.00154 -0.00059 127 3PX -0.01222 -0.02099 -0.00120 -0.00175 -0.00144 128 3PY -0.01141 -0.00934 -0.00067 -0.00120 -0.00067 129 3PZ -0.01222 -0.02099 -0.00144 -0.00175 -0.00120 130 4S -0.01298 -0.00816 0.00023 -0.00089 0.00023 131 4PX 0.00252 0.00120 0.00007 -0.00048 -0.00051 132 4PY -0.01980 -0.01348 0.00044 -0.00040 0.00044 133 4PZ 0.00252 0.00120 -0.00051 -0.00048 0.00007 134 5XX 0.00388 0.00236 0.00004 0.00004 -0.00021 135 5YY -0.00643 -0.00400 0.00015 0.00001 0.00015 136 5ZZ 0.00388 0.00236 -0.00021 0.00004 0.00004 137 5XY -0.00402 -0.00526 -0.00007 -0.00017 -0.00029 138 5XZ 0.00659 0.00421 -0.00035 -0.00009 -0.00035 139 5YZ -0.00402 -0.00526 -0.00029 -0.00017 -0.00007 26 27 28 29 30 26 4 H 1S 0.10456 27 2S 0.06786 0.04773 28 3PX -0.00270 -0.00143 0.00014 29 3PY -0.00270 -0.00143 0.00008 0.00014 30 3PZ 0.00207 0.00118 -0.00005 -0.00005 0.00013 31 5 C 1S -0.00344 -0.00297 -0.00008 -0.00008 -0.00012 32 2S 0.00573 0.00552 0.00013 0.00013 0.00019 33 2PX 0.01151 0.01552 0.00032 0.00024 0.00045 34 2PY 0.01151 0.01552 0.00024 0.00032 0.00045 35 2PZ -0.00373 -0.00561 -0.00011 -0.00011 -0.00033 36 3S 0.02387 0.02004 -0.00021 -0.00021 0.00035 37 3PX 0.00997 0.01092 -0.00005 0.00013 0.00028 38 3PY 0.00997 0.01092 0.00013 -0.00005 0.00028 39 3PZ -0.00774 -0.00668 0.00008 0.00008 -0.00022 40 4XX -0.00045 -0.00036 0.00000 0.00000 -0.00001 41 4YY -0.00045 -0.00036 0.00000 0.00000 -0.00001 42 4ZZ 0.00009 0.00005 0.00000 0.00000 0.00002 43 4XY -0.00047 -0.00031 0.00000 0.00000 -0.00002 44 4XZ -0.00071 -0.00084 -0.00001 -0.00001 -0.00002 45 4YZ -0.00071 -0.00084 -0.00001 -0.00001 -0.00002 46 6 H 1S 0.00136 0.00037 -0.00003 0.00005 -0.00002 47 2S 0.00199 0.00033 -0.00013 0.00002 0.00003 48 3PX 0.00023 0.00027 0.00000 0.00001 0.00001 49 3PY 0.00004 0.00018 0.00001 0.00001 0.00001 50 3PZ -0.00013 -0.00014 0.00000 -0.00001 0.00000 51 7 H 1S -0.00690 -0.00900 -0.00014 -0.00014 -0.00023 52 2S -0.00900 -0.00983 -0.00014 -0.00014 -0.00036 53 3PX 0.00014 0.00014 0.00001 0.00000 0.00001 54 3PY 0.00014 0.00014 0.00000 0.00001 0.00001 55 3PZ -0.00023 -0.00036 -0.00001 -0.00001 -0.00002 56 8 H 1S 0.00136 0.00037 0.00005 -0.00003 -0.00002 57 2S 0.00199 0.00033 0.00002 -0.00013 0.00003 58 3PX 0.00004 0.00018 0.00001 0.00001 0.00001 59 3PY 0.00023 0.00027 0.00001 0.00000 0.00001 60 3PZ -0.00013 -0.00014 -0.00001 0.00000 0.00000 61 9 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 62 2S -0.00166 0.00052 0.00012 0.00009 0.00005 63 2PX -0.00443 -0.00164 0.00025 0.00014 -0.00002 64 2PY 0.00060 0.00076 -0.00014 0.00002 -0.00026 65 2PZ -0.00191 -0.00537 0.00041 0.00016 0.00020 66 3S -0.00823 -0.00451 0.00065 0.00002 0.00017 67 3PX -0.00733 -0.00444 0.00028 0.00021 0.00006 68 3PY 0.00175 0.00142 -0.00020 0.00006 -0.00017 69 3PZ 0.00247 -0.00034 0.00025 -0.00010 0.00017 70 4XX 0.00007 -0.00007 -0.00002 -0.00001 -0.00002 71 4YY 0.00032 0.00028 0.00000 0.00000 0.00003 72 4ZZ 0.00004 -0.00006 -0.00001 0.00000 -0.00001 73 4XY 0.00026 0.00037 -0.00003 -0.00001 -0.00001 74 4XZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 75 4YZ 0.00015 -0.00005 -0.00002 -0.00001 -0.00001 76 10 H 1S -0.00046 0.00279 -0.00004 0.00004 -0.00011 77 2S 0.00279 0.00433 -0.00004 -0.00006 0.00002 78 3PX 0.00011 -0.00002 0.00000 0.00000 0.00000 79 3PY 0.00004 -0.00006 0.00000 0.00000 0.00000 80 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 81 11 H 1S 0.00136 0.00199 -0.00023 -0.00013 -0.00004 82 2S 0.00037 0.00033 -0.00027 -0.00014 -0.00018 83 3PX 0.00003 0.00013 0.00000 0.00000 0.00001 84 3PY -0.00002 0.00003 -0.00001 0.00000 -0.00001 85 3PZ -0.00005 -0.00002 0.00001 0.00001 0.00001 86 12 H 1S 0.00025 -0.00110 0.00007 0.00007 0.00004 87 2S -0.00110 -0.00203 0.00007 0.00009 0.00009 88 3PX -0.00007 -0.00007 0.00000 0.00001 0.00000 89 3PY 0.00007 0.00009 -0.00001 0.00000 0.00000 90 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 91 13 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 92 2S -0.00166 0.00052 0.00009 0.00012 0.00005 93 2PX 0.00060 0.00076 0.00002 -0.00014 -0.00026 94 2PY -0.00443 -0.00164 0.00014 0.00025 -0.00002 95 2PZ -0.00191 -0.00537 0.00016 0.00041 0.00020 96 3S -0.00823 -0.00451 0.00002 0.00065 0.00017 97 3PX 0.00175 0.00142 0.00006 -0.00020 -0.00017 98 3PY -0.00733 -0.00444 0.00021 0.00028 0.00006 99 3PZ 0.00247 -0.00034 -0.00010 0.00025 0.00017 100 4XX 0.00032 0.00028 0.00000 0.00000 0.00003 101 4YY 0.00007 -0.00007 -0.00001 -0.00002 -0.00002 102 4ZZ 0.00004 -0.00006 0.00000 -0.00001 -0.00001 103 4XY 0.00026 0.00037 -0.00001 -0.00003 -0.00001 104 4XZ 0.00015 -0.00005 -0.00001 -0.00002 -0.00001 105 4YZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 106 14 H 1S 0.00025 -0.00110 0.00007 0.00007 0.00004 107 2S -0.00110 -0.00203 0.00009 0.00007 0.00009 108 3PX 0.00007 0.00009 0.00000 -0.00001 0.00000 109 3PY -0.00007 -0.00007 0.00001 0.00000 0.00000 110 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 111 15 H 1S 0.00136 0.00199 -0.00013 -0.00023 -0.00004 112 2S 0.00037 0.00033 -0.00014 -0.00027 -0.00018 113 3PX -0.00002 0.00003 0.00000 -0.00001 -0.00001 114 3PY 0.00003 0.00013 0.00000 0.00000 0.00001 115 3PZ -0.00005 -0.00002 0.00001 0.00001 0.00001 116 16 H 1S -0.00046 0.00279 0.00004 -0.00004 -0.00011 117 2S 0.00279 0.00433 -0.00006 -0.00004 0.00002 118 3PX 0.00004 -0.00006 0.00000 0.00000 0.00000 119 3PY 0.00011 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 -0.00014 122 2S 0.00640 0.00891 0.00018 0.00018 0.00061 123 2PX 0.00382 0.00959 0.00036 0.00039 0.00053 124 2PY 0.00382 0.00959 0.00039 0.00036 0.00053 125 2PZ 0.00464 0.00395 0.00024 0.00024 0.00048 126 3S -0.01710 -0.01672 -0.00059 -0.00059 -0.00154 127 3PX -0.01222 -0.02099 -0.00120 -0.00144 -0.00175 128 3PY -0.01222 -0.02099 -0.00144 -0.00120 -0.00175 129 3PZ -0.01141 -0.00934 -0.00067 -0.00067 -0.00120 130 4S -0.01298 -0.00816 0.00023 0.00023 -0.00089 131 4PX 0.00252 0.00120 0.00007 -0.00051 -0.00048 132 4PY 0.00252 0.00120 -0.00051 0.00007 -0.00048 133 4PZ -0.01980 -0.01348 0.00044 0.00044 -0.00040 134 5XX 0.00388 0.00236 0.00004 -0.00021 0.00004 135 5YY 0.00388 0.00236 -0.00021 0.00004 0.00004 136 5ZZ -0.00643 -0.00400 0.00015 0.00015 0.00001 137 5XY 0.00659 0.00421 -0.00035 -0.00035 -0.00009 138 5XZ -0.00402 -0.00526 -0.00007 -0.00029 -0.00017 139 5YZ -0.00402 -0.00526 -0.00029 -0.00007 -0.00017 31 32 33 34 35 31 5 C 1S 1.02614 32 2S -0.02732 0.15066 33 2PX 0.00212 -0.00393 0.19926 34 2PY 0.00212 -0.00393 -0.00786 0.19926 35 2PZ -0.00212 0.00393 0.00786 0.00786 0.19926 36 3S -0.09457 0.14878 0.00540 0.00540 -0.00540 37 3PX -0.00348 0.00414 0.09420 -0.00519 0.00519 38 3PY -0.00348 0.00414 -0.00519 0.09420 0.00519 39 3PZ 0.00348 -0.00414 0.00519 0.00519 0.09420 40 4XX -0.00746 -0.00333 0.00245 -0.00052 0.00052 41 4YY -0.00746 -0.00333 -0.00052 0.00245 0.00052 42 4ZZ -0.00746 -0.00333 -0.00052 -0.00052 -0.00245 43 4XY -0.00021 0.00008 -0.00012 -0.00012 -0.00897 44 4XZ 0.00021 -0.00008 0.00012 -0.00897 -0.00012 45 4YZ 0.00021 -0.00008 -0.00897 0.00012 -0.00012 46 6 H 1S -0.02842 0.05449 -0.07584 0.07714 0.07584 47 2S -0.00689 0.01692 -0.05676 0.05184 0.05676 48 3PX -0.00171 0.00307 0.00096 0.00266 0.00267 49 3PY 0.00167 -0.00288 0.00229 0.00188 -0.00229 50 3PZ 0.00171 -0.00307 0.00267 -0.00266 0.00096 51 7 H 1S -0.02842 0.05449 -0.07584 -0.07584 -0.07714 52 2S -0.00689 0.01692 -0.05676 -0.05676 -0.05184 53 3PX -0.00171 0.00307 0.00096 -0.00267 -0.00266 54 3PY -0.00171 0.00307 -0.00267 0.00096 -0.00266 55 3PZ -0.00167 0.00288 -0.00229 -0.00229 0.00188 56 8 H 1S -0.02842 0.05449 0.07714 -0.07584 0.07584 57 2S -0.00689 0.01692 0.05184 -0.05676 0.05676 58 3PX 0.00167 -0.00288 0.00188 0.00229 -0.00229 59 3PY -0.00171 0.00307 0.00266 0.00096 0.00267 60 3PZ 0.00171 -0.00307 -0.00266 0.00267 0.00096 61 9 C 1S -0.00106 0.00244 -0.00054 0.00460 -0.00460 62 2S 0.00244 -0.00475 -0.00074 -0.00873 0.00873 63 2PX -0.00054 -0.00074 -0.00123 -0.00399 0.00399 64 2PY -0.00460 0.00873 0.00399 0.01412 -0.01917 65 2PZ 0.00460 -0.00873 -0.00399 -0.01917 0.01412 66 3S 0.00188 -0.00548 0.01593 -0.02450 0.02450 67 3PX -0.00128 0.00058 0.00447 -0.00700 0.00700 68 3PY -0.00155 0.00369 -0.00102 0.00503 -0.01930 69 3PZ 0.00155 -0.00369 0.00102 -0.01930 0.00503 70 4XX -0.00003 0.00007 -0.00074 -0.00050 0.00050 71 4YY -0.00016 0.00026 0.00005 0.00071 -0.00084 72 4ZZ -0.00016 0.00026 0.00005 0.00084 -0.00071 73 4XY -0.00024 0.00052 0.00009 0.00106 -0.00103 74 4XZ 0.00024 -0.00052 -0.00009 -0.00103 0.00106 75 4YZ 0.00034 -0.00046 -0.00060 -0.00126 0.00126 76 10 H 1S -0.00344 0.00573 0.00373 0.01151 -0.01151 77 2S -0.00297 0.00552 0.00561 0.01552 -0.01552 78 3PX 0.00012 -0.00019 -0.00033 -0.00045 0.00045 79 3PY -0.00008 0.00013 0.00011 0.00032 -0.00024 80 3PZ 0.00008 -0.00013 -0.00011 -0.00024 0.00032 81 11 H 1S 0.00120 -0.00166 -0.00060 -0.00191 0.00443 82 2S -0.00058 0.00052 -0.00076 -0.00537 0.00164 83 3PX 0.00002 -0.00009 0.00002 -0.00016 0.00014 84 3PY -0.00002 0.00005 0.00026 0.00020 0.00002 85 3PZ 0.00002 -0.00012 -0.00014 -0.00041 0.00025 86 12 H 1S 0.00120 -0.00166 -0.00060 -0.00443 0.00191 87 2S -0.00058 0.00052 -0.00076 -0.00164 0.00537 88 3PX 0.00002 -0.00009 0.00002 -0.00014 0.00016 89 3PY -0.00002 0.00012 0.00014 0.00025 -0.00041 90 3PZ 0.00002 -0.00005 -0.00026 0.00002 0.00020 91 13 C 1S -0.00106 0.00244 0.00460 -0.00054 -0.00460 92 2S 0.00244 -0.00475 -0.00873 -0.00074 0.00873 93 2PX -0.00460 0.00873 0.01412 0.00399 -0.01917 94 2PY -0.00054 -0.00074 -0.00399 -0.00123 0.00399 95 2PZ 0.00460 -0.00873 -0.01917 -0.00399 0.01412 96 3S 0.00188 -0.00548 -0.02450 0.01593 0.02450 97 3PX -0.00155 0.00369 0.00503 -0.00102 -0.01930 98 3PY -0.00128 0.00058 -0.00700 0.00447 0.00700 99 3PZ 0.00155 -0.00369 -0.01930 0.00102 0.00503 100 4XX -0.00016 0.00026 0.00071 0.00005 -0.00084 101 4YY -0.00003 0.00007 -0.00050 -0.00074 0.00050 102 4ZZ -0.00016 0.00026 0.00084 0.00005 -0.00071 103 4XY -0.00024 0.00052 0.00106 0.00009 -0.00103 104 4XZ 0.00034 -0.00046 -0.00126 -0.00060 0.00126 105 4YZ 0.00024 -0.00052 -0.00103 -0.00009 0.00106 106 14 H 1S 0.00120 -0.00166 -0.00443 -0.00060 0.00191 107 2S -0.00058 0.00052 -0.00164 -0.00076 0.00537 108 3PX -0.00002 0.00012 0.00025 0.00014 -0.00041 109 3PY 0.00002 -0.00009 -0.00014 0.00002 0.00016 110 3PZ 0.00002 -0.00005 0.00002 -0.00026 0.00020 111 15 H 1S 0.00120 -0.00166 -0.00191 -0.00060 0.00443 112 2S -0.00058 0.00052 -0.00537 -0.00076 0.00164 113 3PX -0.00002 0.00005 0.00020 0.00026 0.00002 114 3PY 0.00002 -0.00009 -0.00016 0.00002 0.00014 115 3PZ 0.00002 -0.00012 -0.00041 -0.00014 0.00025 116 16 H 1S -0.00344 0.00573 0.01151 0.00373 -0.01151 117 2S -0.00297 0.00552 0.01552 0.00561 -0.01552 118 3PX -0.00008 0.00013 0.00032 0.00011 -0.00024 119 3PY 0.00012 -0.00019 -0.00045 -0.00033 0.00045 120 3PZ 0.00008 -0.00013 -0.00024 -0.00011 0.00032 121 17 P 1S -0.00116 0.00189 0.00569 0.00569 -0.00569 122 2S 0.00526 -0.00865 -0.02525 -0.02525 0.02525 123 2PX -0.00738 0.01387 0.02025 0.02582 -0.02582 124 2PY -0.00738 0.01387 0.02582 0.02025 -0.02582 125 2PZ 0.00738 -0.01387 -0.02582 -0.02582 0.02025 126 3S -0.00816 0.01058 0.05562 0.05562 -0.05562 127 3PX 0.01656 -0.03292 -0.05508 -0.06519 0.06519 128 3PY 0.01656 -0.03292 -0.06519 -0.05508 0.06519 129 3PZ -0.01656 0.03292 0.06519 0.06519 -0.05508 130 4S 0.01575 -0.01571 0.01893 0.01893 -0.01893 131 4PX -0.00344 0.00354 0.01173 -0.02021 0.02021 132 4PY -0.00344 0.00354 -0.02021 0.01173 0.02021 133 4PZ 0.00344 -0.00354 0.02021 0.02021 0.01173 134 5XX -0.00038 0.00055 -0.01024 0.00417 -0.00417 135 5YY -0.00038 0.00055 0.00417 -0.01024 -0.00417 136 5ZZ -0.00038 0.00055 0.00417 0.00417 0.01024 137 5XY -0.00448 0.00856 0.00495 0.00495 -0.01766 138 5XZ 0.00448 -0.00856 -0.00495 -0.01766 0.00495 139 5YZ 0.00448 -0.00856 -0.01766 -0.00495 0.00495 36 37 38 39 40 36 3S 0.16352 37 3PX 0.01154 0.04641 38 3PY 0.01154 -0.00239 0.04641 39 3PZ -0.01154 0.00239 0.00239 0.04641 40 4XX -0.00287 0.00099 -0.00040 0.00040 0.00019 41 4YY -0.00287 -0.00040 0.00099 0.00040 0.00012 42 4ZZ -0.00287 -0.00040 -0.00040 -0.00099 0.00012 43 4XY 0.00045 -0.00015 -0.00015 -0.00420 -0.00001 44 4XZ -0.00045 0.00015 -0.00420 -0.00015 0.00001 45 4YZ -0.00045 -0.00420 0.00015 -0.00015 -0.00009 46 6 H 1S 0.05138 -0.03366 0.03968 0.03366 -0.00191 47 2S 0.01411 -0.02589 0.02571 0.02589 -0.00093 48 3PX 0.00315 0.00058 0.00138 0.00116 -0.00005 49 3PY -0.00267 0.00093 0.00071 -0.00093 0.00007 50 3PZ -0.00315 0.00116 -0.00138 0.00058 0.00010 51 7 H 1S 0.05138 -0.03366 -0.03366 -0.03968 -0.00191 52 2S 0.01411 -0.02589 -0.02589 -0.02571 -0.00093 53 3PX 0.00315 0.00058 -0.00116 -0.00138 -0.00005 54 3PY 0.00315 -0.00116 0.00058 -0.00138 -0.00010 55 3PZ 0.00267 -0.00093 -0.00093 0.00071 -0.00007 56 8 H 1S 0.05138 0.03968 -0.03366 0.03366 0.00020 57 2S 0.01411 0.02571 -0.02589 0.02589 0.00044 58 3PX -0.00267 0.00071 0.00093 -0.00093 0.00007 59 3PY 0.00315 0.00138 0.00058 0.00116 -0.00002 60 3PZ -0.00315 -0.00138 0.00116 0.00058 0.00002 61 9 C 1S 0.00188 -0.00128 0.00155 -0.00155 -0.00003 62 2S -0.00548 0.00058 -0.00369 0.00369 0.00007 63 2PX 0.01593 0.00447 0.00102 -0.00102 -0.00074 64 2PY 0.02450 0.00700 0.00503 -0.01930 0.00050 65 2PZ -0.02450 -0.00700 -0.01930 0.00503 -0.00050 66 3S -0.00976 0.00624 -0.01096 0.01096 0.00033 67 3PX 0.00624 0.00426 -0.00230 0.00230 -0.00024 68 3PY 0.01096 0.00230 0.00092 -0.01343 0.00019 69 3PZ -0.01096 -0.00230 -0.01343 0.00092 -0.00019 70 4XX 0.00033 -0.00024 -0.00019 0.00019 -0.00001 71 4YY 0.00017 -0.00003 0.00038 -0.00023 -0.00001 72 4ZZ 0.00017 -0.00003 0.00023 -0.00038 -0.00001 73 4XY 0.00132 0.00030 0.00097 -0.00050 0.00001 74 4XZ -0.00132 -0.00030 -0.00050 0.00097 -0.00001 75 4YZ -0.00126 -0.00044 -0.00070 0.00070 0.00004 76 10 H 1S 0.02387 0.00774 0.00997 -0.00997 0.00009 77 2S 0.02004 0.00668 0.01092 -0.01092 0.00005 78 3PX -0.00035 -0.00022 -0.00028 0.00028 -0.00002 79 3PY -0.00021 -0.00008 -0.00005 -0.00013 0.00000 80 3PZ 0.00021 0.00008 -0.00013 -0.00005 0.00000 81 11 H 1S -0.00823 -0.00175 0.00247 0.00733 0.00032 82 2S -0.00451 -0.00142 -0.00034 0.00444 0.00028 83 3PX -0.00002 0.00006 0.00010 0.00021 0.00000 84 3PY 0.00017 0.00017 0.00017 -0.00006 0.00003 85 3PZ -0.00065 -0.00020 -0.00025 0.00028 0.00000 86 12 H 1S -0.00823 -0.00175 -0.00733 -0.00247 0.00032 87 2S -0.00451 -0.00142 -0.00444 0.00034 0.00028 88 3PX -0.00002 0.00006 -0.00021 -0.00010 0.00000 89 3PY 0.00065 0.00020 0.00028 -0.00025 0.00000 90 3PZ -0.00017 -0.00017 -0.00006 0.00017 -0.00003 91 13 C 1S 0.00188 0.00155 -0.00128 -0.00155 -0.00016 92 2S -0.00548 -0.00369 0.00058 0.00369 0.00026 93 2PX 0.02450 0.00503 0.00700 -0.01930 -0.00071 94 2PY 0.01593 0.00102 0.00447 -0.00102 0.00005 95 2PZ -0.02450 -0.01930 -0.00700 0.00503 0.00084 96 3S -0.00976 -0.01096 0.00624 0.01096 0.00017 97 3PX 0.01096 0.00092 0.00230 -0.01343 -0.00038 98 3PY 0.00624 -0.00230 0.00426 0.00230 -0.00003 99 3PZ -0.01096 -0.01343 -0.00230 0.00092 0.00023 100 4XX 0.00017 0.00038 -0.00003 -0.00023 -0.00001 101 4YY 0.00033 -0.00019 -0.00024 0.00019 -0.00001 102 4ZZ 0.00017 0.00023 -0.00003 -0.00038 0.00002 103 4XY 0.00132 0.00097 0.00030 -0.00050 -0.00003 104 4XZ -0.00126 -0.00070 -0.00044 0.00070 -0.00001 105 4YZ -0.00132 -0.00050 -0.00030 0.00097 0.00005 106 14 H 1S -0.00823 -0.00733 -0.00175 -0.00247 0.00007 107 2S -0.00451 -0.00444 -0.00142 0.00034 -0.00007 108 3PX 0.00065 0.00028 0.00020 -0.00025 -0.00002 109 3PY -0.00002 -0.00021 0.00006 -0.00010 0.00001 110 3PZ -0.00017 -0.00006 -0.00017 0.00017 0.00002 111 15 H 1S -0.00823 0.00247 -0.00175 0.00733 0.00004 112 2S -0.00451 -0.00034 -0.00142 0.00444 -0.00006 113 3PX 0.00017 0.00017 0.00017 -0.00006 -0.00001 114 3PY -0.00002 0.00010 0.00006 0.00021 0.00000 115 3PZ -0.00065 -0.00025 -0.00020 0.00028 0.00001 116 16 H 1S 0.02387 0.00997 0.00774 -0.00997 -0.00045 117 2S 0.02004 0.01092 0.00668 -0.01092 -0.00036 118 3PX -0.00021 -0.00005 -0.00008 -0.00013 0.00000 119 3PY -0.00035 -0.00028 -0.00022 0.00028 0.00001 120 3PZ 0.00021 -0.00013 0.00008 -0.00005 0.00000 121 17 P 1S 0.00178 0.00146 0.00146 -0.00146 0.00007 122 2S -0.00506 -0.00691 -0.00691 0.00691 -0.00048 123 2PX 0.01967 0.01052 0.01208 -0.01208 -0.00095 124 2PY 0.01967 0.01208 0.01052 -0.01208 0.00053 125 2PZ -0.01967 -0.01208 -0.01208 0.01052 -0.00053 126 3S -0.00046 0.01692 0.01692 -0.01692 0.00094 127 3PX -0.03941 -0.02821 -0.03009 0.03009 0.00199 128 3PY -0.03941 -0.03009 -0.02821 0.03009 -0.00059 129 3PZ 0.03941 0.03009 0.03009 -0.02821 0.00059 130 4S -0.01925 0.00510 0.00510 -0.00510 0.00052 131 4PX 0.00891 0.00557 -0.00676 0.00676 0.00043 132 4PY 0.00891 -0.00676 0.00557 0.00676 -0.00054 133 4PZ -0.00891 0.00676 0.00676 0.00557 0.00054 134 5XX 0.00070 -0.00577 0.00261 -0.00261 -0.00017 135 5YY 0.00070 0.00261 -0.00577 -0.00261 0.00006 136 5ZZ 0.00070 0.00261 0.00261 0.00577 0.00006 137 5XY 0.01251 0.00348 0.00348 -0.00882 -0.00011 138 5XZ -0.01251 -0.00348 -0.00882 0.00348 0.00011 139 5YZ -0.01251 -0.00882 -0.00348 0.00348 0.00024 41 42 43 44 45 41 4YY 0.00019 42 4ZZ 0.00012 0.00019 43 4XY -0.00001 0.00009 0.00044 44 4XZ -0.00009 0.00001 0.00000 0.00044 45 4YZ 0.00001 0.00001 0.00000 0.00000 0.00044 46 6 H 1S 0.00020 -0.00191 -0.00335 -0.00346 0.00335 47 2S 0.00044 -0.00093 -0.00261 -0.00238 0.00261 48 3PX -0.00002 -0.00010 -0.00011 -0.00012 -0.00005 49 3PY 0.00007 0.00007 0.00010 -0.00008 -0.00010 50 3PZ 0.00002 0.00005 -0.00005 0.00012 -0.00011 51 7 H 1S -0.00191 0.00020 0.00346 0.00335 0.00335 52 2S -0.00093 0.00044 0.00238 0.00261 0.00261 53 3PX -0.00010 -0.00002 0.00012 0.00011 -0.00005 54 3PY -0.00005 -0.00002 0.00012 -0.00005 0.00011 55 3PZ -0.00007 -0.00007 -0.00008 0.00010 0.00010 56 8 H 1S -0.00191 -0.00191 -0.00335 0.00335 -0.00346 57 2S -0.00093 -0.00093 -0.00261 0.00261 -0.00238 58 3PX 0.00007 0.00007 0.00010 -0.00010 -0.00008 59 3PY -0.00005 -0.00010 -0.00011 -0.00005 -0.00012 60 3PZ 0.00010 0.00005 -0.00005 -0.00011 0.00012 61 9 C 1S -0.00016 -0.00016 0.00024 -0.00024 0.00034 62 2S 0.00026 0.00026 -0.00052 0.00052 -0.00046 63 2PX 0.00005 0.00005 -0.00009 0.00009 -0.00060 64 2PY -0.00071 -0.00084 0.00106 -0.00103 0.00126 65 2PZ 0.00084 0.00071 -0.00103 0.00106 -0.00126 66 3S 0.00017 0.00017 -0.00132 0.00132 -0.00126 67 3PX -0.00003 -0.00003 -0.00030 0.00030 -0.00044 68 3PY -0.00038 -0.00023 0.00097 -0.00050 0.00070 69 3PZ 0.00023 0.00038 -0.00050 0.00097 -0.00070 70 4XX -0.00001 -0.00001 -0.00001 0.00001 0.00004 71 4YY -0.00001 0.00002 0.00003 -0.00005 -0.00001 72 4ZZ 0.00002 -0.00001 0.00005 -0.00003 -0.00001 73 4XY -0.00003 -0.00005 0.00006 -0.00003 0.00007 74 4XZ 0.00005 0.00003 -0.00003 0.00006 -0.00007 75 4YZ -0.00001 -0.00001 -0.00007 0.00007 0.00007 76 10 H 1S -0.00045 -0.00045 0.00071 -0.00071 0.00047 77 2S -0.00036 -0.00036 0.00084 -0.00084 0.00031 78 3PX 0.00001 0.00001 -0.00002 0.00002 -0.00002 79 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 80 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 81 11 H 1S 0.00004 0.00007 -0.00015 0.00026 0.00012 82 2S -0.00006 -0.00007 0.00005 0.00037 0.00026 83 3PX 0.00000 0.00001 -0.00001 0.00001 -0.00002 84 3PY -0.00001 -0.00002 0.00001 -0.00001 0.00002 85 3PZ 0.00001 0.00002 -0.00002 0.00003 -0.00002 86 12 H 1S 0.00007 0.00004 -0.00026 0.00015 0.00012 87 2S -0.00007 -0.00006 -0.00037 -0.00005 0.00026 88 3PX 0.00001 0.00000 -0.00001 0.00001 -0.00002 89 3PY -0.00002 -0.00001 0.00003 -0.00002 0.00002 90 3PZ 0.00002 0.00001 -0.00001 0.00001 -0.00002 91 13 C 1S -0.00003 -0.00016 0.00024 0.00034 -0.00024 92 2S 0.00007 0.00026 -0.00052 -0.00046 0.00052 93 2PX 0.00050 -0.00084 0.00106 0.00126 -0.00103 94 2PY -0.00074 0.00005 -0.00009 -0.00060 0.00009 95 2PZ -0.00050 0.00071 -0.00103 -0.00126 0.00106 96 3S 0.00033 0.00017 -0.00132 -0.00126 0.00132 97 3PX 0.00019 -0.00023 0.00097 0.00070 -0.00050 98 3PY -0.00024 -0.00003 -0.00030 -0.00044 0.00030 99 3PZ -0.00019 0.00038 -0.00050 -0.00070 0.00097 100 4XX -0.00001 0.00002 0.00003 -0.00001 -0.00005 101 4YY -0.00001 -0.00001 -0.00001 0.00004 0.00001 102 4ZZ -0.00001 -0.00001 0.00005 -0.00001 -0.00003 103 4XY 0.00001 -0.00005 0.00006 0.00007 -0.00003 104 4XZ 0.00004 -0.00001 -0.00007 0.00007 0.00007 105 4YZ -0.00001 0.00003 -0.00003 -0.00007 0.00006 106 14 H 1S 0.00032 0.00004 -0.00026 0.00012 0.00015 107 2S 0.00028 -0.00006 -0.00037 0.00026 -0.00005 108 3PX 0.00000 -0.00001 0.00003 0.00002 -0.00002 109 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00001 -0.00001 -0.00002 0.00001 111 15 H 1S 0.00032 0.00007 -0.00015 0.00012 0.00026 112 2S 0.00028 -0.00007 0.00005 0.00026 0.00037 113 3PX 0.00003 -0.00002 0.00001 0.00002 -0.00001 114 3PY 0.00000 0.00001 -0.00001 -0.00002 0.00001 115 3PZ 0.00000 0.00002 -0.00002 -0.00002 0.00003 116 16 H 1S 0.00009 -0.00045 0.00071 0.00047 -0.00071 117 2S 0.00005 -0.00036 0.00084 0.00031 -0.00084 118 3PX 0.00000 0.00000 0.00001 0.00000 -0.00001 119 3PY -0.00002 0.00001 -0.00002 -0.00002 0.00002 120 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 121 17 P 1S 0.00007 0.00007 0.00037 -0.00037 -0.00037 122 2S -0.00048 -0.00048 -0.00205 0.00205 0.00205 123 2PX 0.00053 0.00053 0.00087 -0.00087 -0.00183 124 2PY -0.00095 0.00053 0.00087 -0.00183 -0.00087 125 2PZ -0.00053 0.00095 -0.00183 0.00087 0.00087 126 3S 0.00094 0.00094 0.00464 -0.00464 -0.00464 127 3PX -0.00059 -0.00059 -0.00195 0.00195 0.00423 128 3PY 0.00199 -0.00059 -0.00195 0.00423 0.00195 129 3PZ 0.00059 -0.00199 0.00423 -0.00195 -0.00195 130 4S 0.00052 0.00052 0.00138 -0.00138 -0.00138 131 4PX -0.00054 -0.00054 -0.00072 0.00072 -0.00022 132 4PY 0.00043 -0.00054 -0.00072 -0.00022 0.00072 133 4PZ 0.00054 -0.00043 -0.00022 -0.00072 -0.00072 134 5XX 0.00006 0.00006 0.00013 -0.00013 0.00040 135 5YY -0.00017 0.00006 0.00013 0.00040 -0.00013 136 5ZZ 0.00006 -0.00017 -0.00040 -0.00013 -0.00013 137 5XY -0.00011 -0.00024 0.00104 -0.00009 -0.00009 138 5XZ 0.00024 0.00011 -0.00009 0.00104 0.00009 139 5YZ 0.00011 0.00011 -0.00009 0.00009 0.00104 46 47 48 49 50 46 6 H 1S 0.10456 47 2S 0.06786 0.04773 48 3PX 0.00270 0.00143 0.00014 49 3PY -0.00207 -0.00118 -0.00005 0.00013 50 3PZ -0.00270 -0.00143 -0.00008 0.00005 0.00014 51 7 H 1S -0.00876 -0.01308 -0.00122 -0.00175 -0.00146 52 2S -0.01308 -0.01102 -0.00134 -0.00093 -0.00056 53 3PX -0.00122 -0.00134 0.00000 -0.00004 -0.00003 54 3PY 0.00146 0.00056 0.00003 -0.00005 -0.00012 55 3PZ 0.00175 0.00093 0.00004 -0.00013 -0.00005 56 8 H 1S -0.00876 -0.01308 0.00146 -0.00175 0.00122 57 2S -0.01308 -0.01102 0.00056 -0.00093 0.00134 58 3PX -0.00175 -0.00093 -0.00005 0.00013 0.00004 59 3PY 0.00146 0.00056 0.00012 -0.00005 -0.00003 60 3PZ 0.00122 0.00134 -0.00003 0.00004 0.00000 61 9 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 62 2S -0.00166 0.00052 -0.00009 -0.00005 0.00012 63 2PX -0.00060 -0.00076 0.00002 -0.00026 0.00014 64 2PY 0.00191 0.00537 0.00016 0.00020 -0.00041 65 2PZ -0.00443 -0.00164 -0.00014 0.00002 0.00025 66 3S -0.00823 -0.00451 -0.00002 -0.00017 0.00065 67 3PX -0.00175 -0.00142 0.00006 -0.00017 0.00020 68 3PY -0.00247 0.00034 -0.00010 0.00017 -0.00025 69 3PZ -0.00733 -0.00444 -0.00021 -0.00006 0.00028 70 4XX 0.00032 0.00028 0.00000 -0.00003 0.00000 71 4YY 0.00004 -0.00006 0.00000 0.00001 -0.00001 72 4ZZ 0.00007 -0.00007 0.00001 0.00002 -0.00002 73 4XY 0.00015 -0.00005 0.00001 0.00001 -0.00002 74 4XZ -0.00026 -0.00037 -0.00001 -0.00001 0.00003 75 4YZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 76 10 H 1S 0.00136 0.00199 0.00013 0.00004 -0.00023 77 2S 0.00037 0.00033 0.00014 0.00018 -0.00027 78 3PX 0.00002 -0.00003 0.00000 -0.00001 0.00001 79 3PY 0.00005 0.00002 0.00001 0.00001 -0.00001 80 3PZ 0.00003 0.00013 0.00000 -0.00001 0.00000 81 11 H 1S 0.00025 -0.00110 -0.00007 -0.00004 0.00007 82 2S -0.00110 -0.00203 -0.00009 -0.00009 0.00007 83 3PX -0.00007 -0.00009 0.00000 0.00000 0.00001 84 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 85 3PZ -0.00007 -0.00007 -0.00001 0.00000 0.00000 86 12 H 1S -0.00046 0.00279 -0.00004 0.00011 -0.00004 87 2S 0.00279 0.00433 0.00006 -0.00002 -0.00004 88 3PX -0.00004 0.00006 0.00000 0.00000 0.00000 89 3PY -0.00004 -0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 91 13 C 1S -0.00344 -0.00297 0.00008 0.00012 -0.00008 92 2S 0.00573 0.00552 -0.00013 -0.00019 0.00013 93 2PX -0.01151 -0.01552 0.00032 0.00045 -0.00024 94 2PY 0.00373 0.00561 -0.00011 -0.00033 0.00011 95 2PZ 0.01151 0.01552 -0.00024 -0.00045 0.00032 96 3S 0.02387 0.02004 0.00021 -0.00035 -0.00021 97 3PX -0.00997 -0.01092 -0.00005 0.00028 -0.00013 98 3PY 0.00774 0.00668 0.00008 -0.00022 -0.00008 99 3PZ 0.00997 0.01092 -0.00013 -0.00028 -0.00005 100 4XX -0.00045 -0.00036 0.00000 0.00001 0.00000 101 4YY 0.00009 0.00005 0.00000 -0.00002 0.00000 102 4ZZ -0.00045 -0.00036 0.00000 0.00001 0.00000 103 4XY -0.00071 -0.00084 0.00001 0.00002 -0.00001 104 4XZ 0.00047 0.00031 0.00000 -0.00002 0.00000 105 4YZ 0.00071 0.00084 -0.00001 -0.00002 0.00001 106 14 H 1S 0.00136 0.00037 0.00003 0.00002 0.00005 107 2S 0.00199 0.00033 0.00013 -0.00003 0.00002 108 3PX -0.00023 -0.00027 0.00000 0.00001 -0.00001 109 3PY 0.00013 0.00014 0.00000 0.00000 0.00001 110 3PZ 0.00004 0.00018 -0.00001 -0.00001 0.00001 111 15 H 1S 0.00136 0.00037 -0.00005 0.00002 -0.00003 112 2S 0.00199 0.00033 -0.00002 -0.00003 -0.00013 113 3PX -0.00004 -0.00018 0.00001 0.00001 -0.00001 114 3PY 0.00013 0.00014 -0.00001 0.00000 0.00000 115 3PZ 0.00023 0.00027 -0.00001 -0.00001 0.00000 116 16 H 1S -0.00690 -0.00900 0.00014 0.00023 -0.00014 117 2S -0.00900 -0.00983 0.00014 0.00036 -0.00014 118 3PX -0.00014 -0.00014 0.00001 0.00001 0.00000 119 3PY 0.00023 0.00036 -0.00001 -0.00002 0.00001 120 3PZ 0.00014 0.00014 0.00000 -0.00001 0.00001 121 17 P 1S -0.00154 -0.00240 0.00000 0.00014 0.00000 122 2S 0.00640 0.00891 -0.00018 -0.00061 0.00018 123 2PX -0.00382 -0.00959 0.00036 0.00053 -0.00039 124 2PY -0.00464 -0.00395 0.00024 0.00048 -0.00024 125 2PZ 0.00382 0.00959 -0.00039 -0.00053 0.00036 126 3S -0.01710 -0.01672 0.00059 0.00154 -0.00059 127 3PX 0.01222 0.02099 -0.00120 -0.00175 0.00144 128 3PY 0.01141 0.00934 -0.00067 -0.00120 0.00067 129 3PZ -0.01222 -0.02099 0.00144 0.00175 -0.00120 130 4S -0.01298 -0.00816 -0.00023 0.00089 0.00023 131 4PX -0.00252 -0.00120 0.00007 -0.00048 0.00051 132 4PY 0.01980 0.01348 0.00044 -0.00040 -0.00044 133 4PZ 0.00252 0.00120 0.00051 0.00048 0.00007 134 5XX 0.00388 0.00236 -0.00004 -0.00004 -0.00021 135 5YY -0.00643 -0.00400 -0.00015 -0.00001 0.00015 136 5ZZ 0.00388 0.00236 0.00021 -0.00004 0.00004 137 5XY -0.00402 -0.00526 0.00007 0.00017 -0.00029 138 5XZ -0.00659 -0.00421 -0.00035 -0.00009 0.00035 139 5YZ 0.00402 0.00526 -0.00029 -0.00017 0.00007 51 52 53 54 55 51 7 H 1S 0.10456 52 2S 0.06786 0.04773 53 3PX 0.00270 0.00143 0.00014 54 3PY 0.00270 0.00143 0.00008 0.00014 55 3PZ 0.00207 0.00118 0.00005 0.00005 0.00013 56 8 H 1S -0.00876 -0.01308 0.00146 -0.00122 0.00175 57 2S -0.01308 -0.01102 0.00056 -0.00134 0.00093 58 3PX -0.00175 -0.00093 -0.00005 -0.00004 -0.00013 59 3PY -0.00122 -0.00134 0.00003 0.00000 0.00004 60 3PZ -0.00146 -0.00056 -0.00012 -0.00003 -0.00005 61 9 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 62 2S -0.00166 0.00052 -0.00009 -0.00012 0.00005 63 2PX -0.00060 -0.00076 0.00002 -0.00014 0.00026 64 2PY 0.00443 0.00164 0.00014 0.00025 0.00002 65 2PZ -0.00191 -0.00537 -0.00016 -0.00041 0.00020 66 3S -0.00823 -0.00451 -0.00002 -0.00065 0.00017 67 3PX -0.00175 -0.00142 0.00006 -0.00020 0.00017 68 3PY 0.00733 0.00444 0.00021 0.00028 -0.00006 69 3PZ 0.00247 -0.00034 0.00010 -0.00025 0.00017 70 4XX 0.00032 0.00028 0.00000 0.00000 0.00003 71 4YY 0.00007 -0.00007 0.00001 0.00002 -0.00002 72 4ZZ 0.00004 -0.00006 0.00000 0.00001 -0.00001 73 4XY 0.00026 0.00037 0.00001 0.00003 -0.00001 74 4XZ -0.00015 0.00005 -0.00001 -0.00002 0.00001 75 4YZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 76 10 H 1S 0.00136 0.00199 0.00013 0.00023 -0.00004 77 2S 0.00037 0.00033 0.00014 0.00027 -0.00018 78 3PX 0.00002 -0.00003 0.00000 -0.00001 0.00001 79 3PY -0.00003 -0.00013 0.00000 0.00000 -0.00001 80 3PZ -0.00005 -0.00002 -0.00001 -0.00001 0.00001 81 11 H 1S -0.00046 0.00279 -0.00004 0.00004 -0.00011 82 2S 0.00279 0.00433 0.00006 0.00004 0.00002 83 3PX -0.00004 0.00006 0.00000 0.00000 0.00000 84 3PY -0.00011 0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 86 12 H 1S 0.00025 -0.00110 -0.00007 -0.00007 0.00004 87 2S -0.00110 -0.00203 -0.00009 -0.00007 0.00009 88 3PX -0.00007 -0.00009 0.00000 -0.00001 0.00000 89 3PY 0.00007 0.00007 0.00001 0.00000 0.00000 90 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 91 13 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 92 2S -0.00166 0.00052 -0.00012 -0.00009 0.00005 93 2PX 0.00443 0.00164 0.00025 0.00014 0.00002 94 2PY -0.00060 -0.00076 -0.00014 0.00002 0.00026 95 2PZ -0.00191 -0.00537 -0.00041 -0.00016 0.00020 96 3S -0.00823 -0.00451 -0.00065 -0.00002 0.00017 97 3PX 0.00733 0.00444 0.00028 0.00021 -0.00006 98 3PY -0.00175 -0.00142 -0.00020 0.00006 0.00017 99 3PZ 0.00247 -0.00034 -0.00025 0.00010 0.00017 100 4XX 0.00007 -0.00007 0.00002 0.00001 -0.00002 101 4YY 0.00032 0.00028 0.00000 0.00000 0.00003 102 4ZZ 0.00004 -0.00006 0.00001 0.00000 -0.00001 103 4XY 0.00026 0.00037 0.00003 0.00001 -0.00001 104 4XZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 105 4YZ -0.00015 0.00005 -0.00002 -0.00001 0.00001 106 14 H 1S 0.00025 -0.00110 -0.00007 -0.00007 0.00004 107 2S -0.00110 -0.00203 -0.00007 -0.00009 0.00009 108 3PX 0.00007 0.00007 0.00000 0.00001 0.00000 109 3PY -0.00007 -0.00009 -0.00001 0.00000 0.00000 110 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 111 15 H 1S -0.00046 0.00279 0.00004 -0.00004 -0.00011 112 2S 0.00279 0.00433 0.00004 0.00006 0.00002 113 3PX -0.00011 0.00002 0.00000 0.00000 0.00000 114 3PY -0.00004 0.00006 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 116 16 H 1S 0.00136 0.00199 0.00023 0.00013 -0.00004 117 2S 0.00037 0.00033 0.00027 0.00014 -0.00018 118 3PX -0.00003 -0.00013 0.00000 0.00000 -0.00001 119 3PY 0.00002 -0.00003 -0.00001 0.00000 0.00001 120 3PZ -0.00005 -0.00002 -0.00001 -0.00001 0.00001 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 -0.00014 122 2S 0.00640 0.00891 -0.00018 -0.00018 0.00061 123 2PX -0.00382 -0.00959 0.00036 0.00039 -0.00053 124 2PY -0.00382 -0.00959 0.00039 0.00036 -0.00053 125 2PZ 0.00464 0.00395 -0.00024 -0.00024 0.00048 126 3S -0.01710 -0.01672 0.00059 0.00059 -0.00154 127 3PX 0.01222 0.02099 -0.00120 -0.00144 0.00175 128 3PY 0.01222 0.02099 -0.00144 -0.00120 0.00175 129 3PZ -0.01141 -0.00934 0.00067 0.00067 -0.00120 130 4S -0.01298 -0.00816 -0.00023 -0.00023 -0.00089 131 4PX -0.00252 -0.00120 0.00007 -0.00051 0.00048 132 4PY -0.00252 -0.00120 -0.00051 0.00007 0.00048 133 4PZ -0.01980 -0.01348 -0.00044 -0.00044 -0.00040 134 5XX 0.00388 0.00236 -0.00004 0.00021 0.00004 135 5YY 0.00388 0.00236 0.00021 -0.00004 0.00004 136 5ZZ -0.00643 -0.00400 -0.00015 -0.00015 0.00001 137 5XY 0.00659 0.00421 0.00035 0.00035 -0.00009 138 5XZ 0.00402 0.00526 -0.00007 -0.00029 0.00017 139 5YZ 0.00402 0.00526 -0.00029 -0.00007 0.00017 56 57 58 59 60 56 8 H 1S 0.10456 57 2S 0.06786 0.04773 58 3PX -0.00207 -0.00118 0.00013 59 3PY 0.00270 0.00143 -0.00005 0.00014 60 3PZ -0.00270 -0.00143 0.00005 -0.00008 0.00014 61 9 C 1S -0.00344 -0.00297 0.00012 0.00008 -0.00008 62 2S 0.00573 0.00552 -0.00019 -0.00013 0.00013 63 2PX 0.00373 0.00561 -0.00033 -0.00011 0.00011 64 2PY -0.01151 -0.01552 0.00045 0.00032 -0.00024 65 2PZ 0.01151 0.01552 -0.00045 -0.00024 0.00032 66 3S 0.02387 0.02004 -0.00035 0.00021 -0.00021 67 3PX 0.00774 0.00668 -0.00022 0.00008 -0.00008 68 3PY -0.00997 -0.01092 0.00028 -0.00005 -0.00013 69 3PZ 0.00997 0.01092 -0.00028 -0.00013 -0.00005 70 4XX 0.00009 0.00005 -0.00002 0.00000 0.00000 71 4YY -0.00045 -0.00036 0.00001 0.00000 0.00000 72 4ZZ -0.00045 -0.00036 0.00001 0.00000 0.00000 73 4XY -0.00071 -0.00084 0.00002 0.00001 -0.00001 74 4XZ 0.00071 0.00084 -0.00002 -0.00001 0.00001 75 4YZ 0.00047 0.00031 -0.00002 0.00000 0.00000 76 10 H 1S -0.00690 -0.00900 0.00023 0.00014 -0.00014 77 2S -0.00900 -0.00983 0.00036 0.00014 -0.00014 78 3PX 0.00023 0.00036 -0.00002 -0.00001 0.00001 79 3PY -0.00014 -0.00014 0.00001 0.00001 0.00000 80 3PZ 0.00014 0.00014 -0.00001 0.00000 0.00001 81 11 H 1S 0.00136 0.00037 0.00002 -0.00005 -0.00003 82 2S 0.00199 0.00033 -0.00003 -0.00002 -0.00013 83 3PX 0.00013 0.00014 0.00000 -0.00001 0.00000 84 3PY -0.00004 -0.00018 0.00001 0.00001 -0.00001 85 3PZ 0.00023 0.00027 -0.00001 -0.00001 0.00000 86 12 H 1S 0.00136 0.00037 0.00002 0.00003 0.00005 87 2S 0.00199 0.00033 -0.00003 0.00013 0.00002 88 3PX 0.00013 0.00014 0.00000 0.00000 0.00001 89 3PY -0.00023 -0.00027 0.00001 0.00000 -0.00001 90 3PZ 0.00004 0.00018 -0.00001 -0.00001 0.00001 91 13 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 92 2S -0.00166 0.00052 -0.00005 -0.00009 0.00012 93 2PX 0.00191 0.00537 0.00020 0.00016 -0.00041 94 2PY -0.00060 -0.00076 -0.00026 0.00002 0.00014 95 2PZ -0.00443 -0.00164 0.00002 -0.00014 0.00025 96 3S -0.00823 -0.00451 -0.00017 -0.00002 0.00065 97 3PX -0.00247 0.00034 0.00017 -0.00010 -0.00025 98 3PY -0.00175 -0.00142 -0.00017 0.00006 0.00020 99 3PZ -0.00733 -0.00444 -0.00006 -0.00021 0.00028 100 4XX 0.00004 -0.00006 0.00001 0.00000 -0.00001 101 4YY 0.00032 0.00028 -0.00003 0.00000 0.00000 102 4ZZ 0.00007 -0.00007 0.00002 0.00001 -0.00002 103 4XY 0.00015 -0.00005 0.00001 0.00001 -0.00002 104 4XZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 105 4YZ -0.00026 -0.00037 -0.00001 -0.00001 0.00003 106 14 H 1S -0.00046 0.00279 0.00011 -0.00004 -0.00004 107 2S 0.00279 0.00433 -0.00002 0.00006 -0.00004 108 3PX -0.00004 -0.00004 0.00000 0.00000 0.00000 109 3PY -0.00004 0.00006 0.00000 0.00000 0.00000 110 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 111 15 H 1S 0.00025 -0.00110 -0.00004 -0.00007 0.00007 112 2S -0.00110 -0.00203 -0.00009 -0.00009 0.00007 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY -0.00007 -0.00009 0.00000 0.00000 0.00001 115 3PZ -0.00007 -0.00007 0.00000 -0.00001 0.00000 116 16 H 1S 0.00136 0.00199 0.00004 0.00013 -0.00023 117 2S 0.00037 0.00033 0.00018 0.00014 -0.00027 118 3PX 0.00005 0.00002 0.00001 0.00001 -0.00001 119 3PY 0.00002 -0.00003 -0.00001 0.00000 0.00001 120 3PZ 0.00003 0.00013 -0.00001 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 -0.00061 -0.00018 0.00018 123 2PX -0.00464 -0.00395 0.00048 0.00024 -0.00024 124 2PY -0.00382 -0.00959 0.00053 0.00036 -0.00039 125 2PZ 0.00382 0.00959 -0.00053 -0.00039 0.00036 126 3S -0.01710 -0.01672 0.00154 0.00059 -0.00059 127 3PX 0.01141 0.00934 -0.00120 -0.00067 0.00067 128 3PY 0.01222 0.02099 -0.00175 -0.00120 0.00144 129 3PZ -0.01222 -0.02099 0.00175 0.00144 -0.00120 130 4S -0.01298 -0.00816 0.00089 -0.00023 0.00023 131 4PX 0.01980 0.01348 -0.00040 0.00044 -0.00044 132 4PY -0.00252 -0.00120 -0.00048 0.00007 0.00051 133 4PZ 0.00252 0.00120 0.00048 0.00051 0.00007 134 5XX -0.00643 -0.00400 -0.00001 -0.00015 0.00015 135 5YY 0.00388 0.00236 -0.00004 -0.00004 -0.00021 136 5ZZ 0.00388 0.00236 -0.00004 0.00021 0.00004 137 5XY -0.00402 -0.00526 0.00017 0.00007 -0.00029 138 5XZ 0.00402 0.00526 -0.00017 -0.00029 0.00007 139 5YZ -0.00659 -0.00421 -0.00009 -0.00035 0.00035 61 62 63 64 65 61 9 C 1S 1.02614 62 2S -0.02732 0.15066 63 2PX 0.00212 -0.00393 0.19926 64 2PY -0.00212 0.00393 0.00786 0.19926 65 2PZ 0.00212 -0.00393 -0.00786 0.00786 0.19926 66 3S -0.09457 0.14878 0.00540 -0.00540 0.00540 67 3PX -0.00348 0.00414 0.09420 0.00519 -0.00519 68 3PY 0.00348 -0.00414 0.00519 0.09420 0.00519 69 3PZ -0.00348 0.00414 -0.00519 0.00519 0.09420 70 4XX -0.00746 -0.00333 0.00245 0.00052 -0.00052 71 4YY -0.00746 -0.00333 -0.00052 -0.00245 -0.00052 72 4ZZ -0.00746 -0.00333 -0.00052 0.00052 0.00245 73 4XY 0.00021 -0.00008 0.00012 -0.00012 -0.00897 74 4XZ -0.00021 0.00008 -0.00012 -0.00897 -0.00012 75 4YZ 0.00021 -0.00008 -0.00897 -0.00012 0.00012 76 10 H 1S -0.02842 0.05449 0.07714 0.07584 -0.07584 77 2S -0.00689 0.01692 0.05184 0.05676 -0.05676 78 3PX 0.00167 -0.00288 0.00188 -0.00229 0.00229 79 3PY 0.00171 -0.00307 -0.00266 0.00096 0.00267 80 3PZ -0.00171 0.00307 0.00266 0.00267 0.00096 81 11 H 1S -0.02842 0.05449 -0.07584 -0.07714 -0.07584 82 2S -0.00689 0.01692 -0.05676 -0.05184 -0.05676 83 3PX -0.00171 0.00307 0.00096 -0.00266 -0.00267 84 3PY -0.00167 0.00288 -0.00229 0.00188 -0.00229 85 3PZ -0.00171 0.00307 -0.00267 -0.00266 0.00096 86 12 H 1S -0.02842 0.05449 -0.07584 0.07584 0.07714 87 2S -0.00689 0.01692 -0.05676 0.05676 0.05184 88 3PX -0.00171 0.00307 0.00096 0.00267 0.00266 89 3PY 0.00171 -0.00307 0.00267 0.00096 -0.00266 90 3PZ 0.00167 -0.00288 0.00229 -0.00229 0.00188 91 13 C 1S -0.00106 0.00244 0.00460 -0.00460 -0.00054 92 2S 0.00244 -0.00475 -0.00873 0.00873 -0.00074 93 2PX -0.00460 0.00873 0.01412 -0.01917 0.00399 94 2PY 0.00460 -0.00873 -0.01917 0.01412 -0.00399 95 2PZ -0.00054 -0.00074 -0.00399 0.00399 -0.00123 96 3S 0.00188 -0.00548 -0.02450 0.02450 0.01593 97 3PX -0.00155 0.00369 0.00503 -0.01930 -0.00102 98 3PY 0.00155 -0.00369 -0.01930 0.00503 0.00102 99 3PZ -0.00128 0.00058 -0.00700 0.00700 0.00447 100 4XX -0.00016 0.00026 0.00071 -0.00084 0.00005 101 4YY -0.00016 0.00026 0.00084 -0.00071 0.00005 102 4ZZ -0.00003 0.00007 -0.00050 0.00050 -0.00074 103 4XY 0.00034 -0.00046 -0.00126 0.00126 -0.00060 104 4XZ -0.00024 0.00052 0.00106 -0.00103 0.00009 105 4YZ 0.00024 -0.00052 -0.00103 0.00106 -0.00009 106 14 H 1S -0.00344 0.00573 0.01151 -0.01151 0.00373 107 2S -0.00297 0.00552 0.01552 -0.01552 0.00561 108 3PX -0.00008 0.00013 0.00032 -0.00024 0.00011 109 3PY 0.00008 -0.00013 -0.00024 0.00032 -0.00011 110 3PZ 0.00012 -0.00019 -0.00045 0.00045 -0.00033 111 15 H 1S 0.00120 -0.00166 -0.00191 0.00443 -0.00060 112 2S -0.00058 0.00052 -0.00537 0.00164 -0.00076 113 3PX -0.00002 0.00005 0.00020 0.00002 0.00026 114 3PY 0.00002 -0.00012 -0.00041 0.00025 -0.00014 115 3PZ 0.00002 -0.00009 -0.00016 0.00014 0.00002 116 16 H 1S 0.00120 -0.00166 -0.00443 0.00191 -0.00060 117 2S -0.00058 0.00052 -0.00164 0.00537 -0.00076 118 3PX -0.00002 0.00012 0.00025 -0.00041 0.00014 119 3PY 0.00002 -0.00005 0.00002 0.00020 -0.00026 120 3PZ 0.00002 -0.00009 -0.00014 0.00016 0.00002 121 17 P 1S -0.00116 0.00189 0.00569 -0.00569 0.00569 122 2S 0.00526 -0.00865 -0.02525 0.02525 -0.02525 123 2PX -0.00738 0.01387 0.02025 -0.02582 0.02582 124 2PY 0.00738 -0.01387 -0.02582 0.02025 -0.02582 125 2PZ -0.00738 0.01387 0.02582 -0.02582 0.02025 126 3S -0.00816 0.01058 0.05562 -0.05562 0.05562 127 3PX 0.01656 -0.03292 -0.05508 0.06519 -0.06519 128 3PY -0.01656 0.03292 0.06519 -0.05508 0.06519 129 3PZ 0.01656 -0.03292 -0.06519 0.06519 -0.05508 130 4S 0.01575 -0.01571 0.01893 -0.01893 0.01893 131 4PX -0.00344 0.00354 0.01173 0.02021 -0.02021 132 4PY 0.00344 -0.00354 0.02021 0.01173 0.02021 133 4PZ -0.00344 0.00354 -0.02021 0.02021 0.01173 134 5XX -0.00038 0.00055 -0.01024 -0.00417 0.00417 135 5YY -0.00038 0.00055 0.00417 0.01024 0.00417 136 5ZZ -0.00038 0.00055 0.00417 -0.00417 -0.01024 137 5XY 0.00448 -0.00856 -0.00495 0.00495 -0.01766 138 5XZ -0.00448 0.00856 0.00495 -0.01766 0.00495 139 5YZ 0.00448 -0.00856 -0.01766 0.00495 -0.00495 66 67 68 69 70 66 3S 0.16352 67 3PX 0.01154 0.04641 68 3PY -0.01154 0.00239 0.04641 69 3PZ 0.01154 -0.00239 0.00239 0.04641 70 4XX -0.00287 0.00099 0.00040 -0.00040 0.00019 71 4YY -0.00287 -0.00040 -0.00099 -0.00040 0.00012 72 4ZZ -0.00287 -0.00040 0.00040 0.00099 0.00012 73 4XY -0.00045 0.00015 -0.00015 -0.00420 0.00001 74 4XZ 0.00045 -0.00015 -0.00420 -0.00015 -0.00001 75 4YZ -0.00045 -0.00420 -0.00015 0.00015 -0.00009 76 10 H 1S 0.05138 0.03968 0.03366 -0.03366 0.00020 77 2S 0.01411 0.02571 0.02589 -0.02589 0.00044 78 3PX -0.00267 0.00071 -0.00093 0.00093 0.00007 79 3PY -0.00315 -0.00138 0.00058 0.00116 0.00002 80 3PZ 0.00315 0.00138 0.00116 0.00058 -0.00002 81 11 H 1S 0.05138 -0.03366 -0.03968 -0.03366 -0.00191 82 2S 0.01411 -0.02589 -0.02571 -0.02589 -0.00093 83 3PX 0.00315 0.00058 -0.00138 -0.00116 -0.00005 84 3PY 0.00267 -0.00093 0.00071 -0.00093 -0.00007 85 3PZ 0.00315 -0.00116 -0.00138 0.00058 -0.00010 86 12 H 1S 0.05138 -0.03366 0.03366 0.03968 -0.00191 87 2S 0.01411 -0.02589 0.02589 0.02571 -0.00093 88 3PX 0.00315 0.00058 0.00116 0.00138 -0.00005 89 3PY -0.00315 0.00116 0.00058 -0.00138 0.00010 90 3PZ -0.00267 0.00093 -0.00093 0.00071 0.00007 91 13 C 1S 0.00188 0.00155 -0.00155 -0.00128 -0.00016 92 2S -0.00548 -0.00369 0.00369 0.00058 0.00026 93 2PX 0.02450 0.00503 -0.01930 0.00700 -0.00071 94 2PY -0.02450 -0.01930 0.00503 -0.00700 0.00084 95 2PZ 0.01593 0.00102 -0.00102 0.00447 0.00005 96 3S -0.00976 -0.01096 0.01096 0.00624 0.00017 97 3PX 0.01096 0.00092 -0.01343 0.00230 -0.00038 98 3PY -0.01096 -0.01343 0.00092 -0.00230 0.00023 99 3PZ 0.00624 -0.00230 0.00230 0.00426 -0.00003 100 4XX 0.00017 0.00038 -0.00023 -0.00003 -0.00001 101 4YY 0.00017 0.00023 -0.00038 -0.00003 0.00002 102 4ZZ 0.00033 -0.00019 0.00019 -0.00024 -0.00001 103 4XY -0.00126 -0.00070 0.00070 -0.00044 -0.00001 104 4XZ 0.00132 0.00097 -0.00050 0.00030 -0.00003 105 4YZ -0.00132 -0.00050 0.00097 -0.00030 0.00005 106 14 H 1S 0.02387 0.00997 -0.00997 0.00774 -0.00045 107 2S 0.02004 0.01092 -0.01092 0.00668 -0.00036 108 3PX -0.00021 -0.00005 -0.00013 -0.00008 0.00000 109 3PY 0.00021 -0.00013 -0.00005 0.00008 0.00000 110 3PZ -0.00035 -0.00028 0.00028 -0.00022 0.00001 111 15 H 1S -0.00823 0.00247 0.00733 -0.00175 0.00004 112 2S -0.00451 -0.00034 0.00444 -0.00142 -0.00006 113 3PX 0.00017 0.00017 -0.00006 0.00017 -0.00001 114 3PY -0.00065 -0.00025 0.00028 -0.00020 0.00001 115 3PZ -0.00002 0.00010 0.00021 0.00006 0.00000 116 16 H 1S -0.00823 -0.00733 -0.00247 -0.00175 0.00007 117 2S -0.00451 -0.00444 0.00034 -0.00142 -0.00007 118 3PX 0.00065 0.00028 -0.00025 0.00020 -0.00002 119 3PY -0.00017 -0.00006 0.00017 -0.00017 0.00002 120 3PZ -0.00002 -0.00021 -0.00010 0.00006 0.00001 121 17 P 1S 0.00178 0.00146 -0.00146 0.00146 0.00007 122 2S -0.00506 -0.00691 0.00691 -0.00691 -0.00048 123 2PX 0.01967 0.01052 -0.01208 0.01208 -0.00095 124 2PY -0.01967 -0.01208 0.01052 -0.01208 -0.00053 125 2PZ 0.01967 0.01208 -0.01208 0.01052 0.00053 126 3S -0.00046 0.01692 -0.01692 0.01692 0.00094 127 3PX -0.03941 -0.02821 0.03009 -0.03009 0.00199 128 3PY 0.03941 0.03009 -0.02821 0.03009 0.00059 129 3PZ -0.03941 -0.03009 0.03009 -0.02821 -0.00059 130 4S -0.01925 0.00510 -0.00510 0.00510 0.00052 131 4PX 0.00891 0.00557 0.00676 -0.00676 0.00043 132 4PY -0.00891 0.00676 0.00557 0.00676 0.00054 133 4PZ 0.00891 -0.00676 0.00676 0.00557 -0.00054 134 5XX 0.00070 -0.00577 -0.00261 0.00261 -0.00017 135 5YY 0.00070 0.00261 0.00577 0.00261 0.00006 136 5ZZ 0.00070 0.00261 -0.00261 -0.00577 0.00006 137 5XY -0.01251 -0.00348 0.00348 -0.00882 0.00011 138 5XZ 0.01251 0.00348 -0.00882 0.00348 -0.00011 139 5YZ -0.01251 -0.00882 0.00348 -0.00348 0.00024 71 72 73 74 75 71 4YY 0.00019 72 4ZZ 0.00012 0.00019 73 4XY 0.00001 -0.00009 0.00044 74 4XZ 0.00009 -0.00001 0.00000 0.00044 75 4YZ 0.00001 0.00001 0.00000 0.00000 0.00044 76 10 H 1S -0.00191 -0.00191 0.00335 -0.00335 -0.00346 77 2S -0.00093 -0.00093 0.00261 -0.00261 -0.00238 78 3PX 0.00007 0.00007 -0.00010 0.00010 -0.00008 79 3PY 0.00005 0.00010 -0.00011 -0.00005 0.00012 80 3PZ -0.00010 -0.00005 -0.00005 -0.00011 -0.00012 81 11 H 1S 0.00020 -0.00191 0.00335 0.00346 0.00335 82 2S 0.00044 -0.00093 0.00261 0.00238 0.00261 83 3PX -0.00002 -0.00010 0.00011 0.00012 -0.00005 84 3PY -0.00007 -0.00007 0.00010 -0.00008 0.00010 85 3PZ -0.00002 -0.00005 -0.00005 0.00012 0.00011 86 12 H 1S -0.00191 0.00020 -0.00346 -0.00335 0.00335 87 2S -0.00093 0.00044 -0.00238 -0.00261 0.00261 88 3PX -0.00010 -0.00002 -0.00012 -0.00011 -0.00005 89 3PY 0.00005 0.00002 0.00012 -0.00005 -0.00011 90 3PZ 0.00007 0.00007 -0.00008 0.00010 -0.00010 91 13 C 1S -0.00016 -0.00003 0.00034 0.00024 -0.00024 92 2S 0.00026 0.00007 -0.00046 -0.00052 0.00052 93 2PX -0.00084 0.00050 0.00126 0.00106 -0.00103 94 2PY 0.00071 -0.00050 -0.00126 -0.00103 0.00106 95 2PZ 0.00005 -0.00074 -0.00060 -0.00009 0.00009 96 3S 0.00017 0.00033 -0.00126 -0.00132 0.00132 97 3PX -0.00023 0.00019 0.00070 0.00097 -0.00050 98 3PY 0.00038 -0.00019 -0.00070 -0.00050 0.00097 99 3PZ -0.00003 -0.00024 -0.00044 -0.00030 0.00030 100 4XX 0.00002 -0.00001 -0.00001 0.00003 -0.00005 101 4YY -0.00001 -0.00001 -0.00001 0.00005 -0.00003 102 4ZZ -0.00001 -0.00001 0.00004 -0.00001 0.00001 103 4XY -0.00001 0.00004 0.00007 -0.00007 0.00007 104 4XZ -0.00005 0.00001 0.00007 0.00006 -0.00003 105 4YZ 0.00003 -0.00001 -0.00007 -0.00003 0.00006 106 14 H 1S -0.00045 0.00009 0.00047 0.00071 -0.00071 107 2S -0.00036 0.00005 0.00031 0.00084 -0.00084 108 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 109 3PY 0.00000 0.00000 0.00000 -0.00001 0.00001 110 3PZ 0.00001 -0.00002 -0.00002 -0.00002 0.00002 111 15 H 1S 0.00007 0.00032 0.00012 -0.00015 0.00026 112 2S -0.00007 0.00028 0.00026 0.00005 0.00037 113 3PX -0.00002 0.00003 0.00002 0.00001 -0.00001 114 3PY 0.00002 0.00000 -0.00002 -0.00002 0.00003 115 3PZ 0.00001 0.00000 -0.00002 -0.00001 0.00001 116 16 H 1S 0.00004 0.00032 0.00012 -0.00026 0.00015 117 2S -0.00006 0.00028 0.00026 -0.00037 -0.00005 118 3PX -0.00001 0.00000 0.00002 0.00003 -0.00002 119 3PY 0.00001 -0.00003 -0.00002 -0.00001 0.00001 120 3PZ 0.00000 0.00000 -0.00002 -0.00001 0.00001 121 17 P 1S 0.00007 0.00007 -0.00037 0.00037 -0.00037 122 2S -0.00048 -0.00048 0.00205 -0.00205 0.00205 123 2PX 0.00053 0.00053 -0.00087 0.00087 -0.00183 124 2PY 0.00095 -0.00053 0.00087 -0.00183 0.00087 125 2PZ 0.00053 -0.00095 -0.00183 0.00087 -0.00087 126 3S 0.00094 0.00094 -0.00464 0.00464 -0.00464 127 3PX -0.00059 -0.00059 0.00195 -0.00195 0.00423 128 3PY -0.00199 0.00059 -0.00195 0.00423 -0.00195 129 3PZ -0.00059 0.00199 0.00423 -0.00195 0.00195 130 4S 0.00052 0.00052 -0.00138 0.00138 -0.00138 131 4PX -0.00054 -0.00054 0.00072 -0.00072 -0.00022 132 4PY -0.00043 0.00054 -0.00072 -0.00022 -0.00072 133 4PZ -0.00054 0.00043 -0.00022 -0.00072 0.00072 134 5XX 0.00006 0.00006 -0.00013 0.00013 0.00040 135 5YY -0.00017 0.00006 -0.00013 -0.00040 -0.00013 136 5ZZ 0.00006 -0.00017 0.00040 0.00013 -0.00013 137 5XY 0.00011 0.00024 0.00104 -0.00009 0.00009 138 5XZ -0.00024 -0.00011 -0.00009 0.00104 -0.00009 139 5YZ 0.00011 0.00011 0.00009 -0.00009 0.00104 76 77 78 79 80 76 10 H 1S 0.10456 77 2S 0.06786 0.04773 78 3PX -0.00207 -0.00118 0.00013 79 3PY -0.00270 -0.00143 0.00005 0.00014 80 3PZ 0.00270 0.00143 -0.00005 -0.00008 0.00014 81 11 H 1S -0.00876 -0.01308 -0.00175 -0.00146 -0.00122 82 2S -0.01308 -0.01102 -0.00093 -0.00056 -0.00134 83 3PX 0.00146 0.00056 -0.00005 -0.00012 0.00003 84 3PY 0.00175 0.00093 -0.00013 -0.00005 0.00004 85 3PZ -0.00122 -0.00134 -0.00004 -0.00003 0.00000 86 12 H 1S -0.00876 -0.01308 -0.00175 0.00122 0.00146 87 2S -0.01308 -0.01102 -0.00093 0.00134 0.00056 88 3PX 0.00146 0.00056 -0.00005 -0.00003 0.00012 89 3PY 0.00122 0.00134 0.00004 0.00000 -0.00003 90 3PZ -0.00175 -0.00093 0.00013 0.00004 -0.00005 91 13 C 1S 0.00120 -0.00058 0.00002 -0.00002 0.00002 92 2S -0.00166 0.00052 -0.00005 0.00012 -0.00009 93 2PX 0.00191 0.00537 0.00020 -0.00041 0.00016 94 2PY -0.00443 -0.00164 0.00002 0.00025 -0.00014 95 2PZ -0.00060 -0.00076 -0.00026 0.00014 0.00002 96 3S -0.00823 -0.00451 -0.00017 0.00065 -0.00002 97 3PX -0.00247 0.00034 0.00017 -0.00025 -0.00010 98 3PY -0.00733 -0.00444 -0.00006 0.00028 -0.00021 99 3PZ -0.00175 -0.00142 -0.00017 0.00020 0.00006 100 4XX 0.00004 -0.00006 0.00001 -0.00001 0.00000 101 4YY 0.00007 -0.00007 0.00002 -0.00002 0.00001 102 4ZZ 0.00032 0.00028 -0.00003 0.00000 0.00000 103 4XY 0.00012 0.00026 -0.00002 0.00002 -0.00002 104 4XZ 0.00015 -0.00005 0.00001 -0.00002 0.00001 105 4YZ -0.00026 -0.00037 -0.00001 0.00003 -0.00001 106 14 H 1S 0.00136 0.00199 0.00004 -0.00023 0.00013 107 2S 0.00037 0.00033 0.00018 -0.00027 0.00014 108 3PX 0.00005 0.00002 0.00001 -0.00001 0.00001 109 3PY 0.00003 0.00013 -0.00001 0.00000 0.00000 110 3PZ 0.00002 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S 0.00025 -0.00110 -0.00004 0.00007 -0.00007 112 2S -0.00110 -0.00203 -0.00009 0.00007 -0.00009 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY -0.00007 -0.00007 0.00000 0.00000 -0.00001 115 3PZ -0.00007 -0.00009 0.00000 0.00001 0.00000 116 16 H 1S -0.00046 0.00279 0.00011 -0.00004 -0.00004 117 2S 0.00279 0.00433 -0.00002 -0.00004 0.00006 118 3PX -0.00004 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00011 -0.00002 0.00000 0.00000 0.00000 120 3PZ -0.00004 0.00006 0.00000 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 -0.00061 0.00018 -0.00018 123 2PX -0.00464 -0.00395 0.00048 -0.00024 0.00024 124 2PY 0.00382 0.00959 -0.00053 0.00036 -0.00039 125 2PZ -0.00382 -0.00959 0.00053 -0.00039 0.00036 126 3S -0.01710 -0.01672 0.00154 -0.00059 0.00059 127 3PX 0.01141 0.00934 -0.00120 0.00067 -0.00067 128 3PY -0.01222 -0.02099 0.00175 -0.00120 0.00144 129 3PZ 0.01222 0.02099 -0.00175 0.00144 -0.00120 130 4S -0.01298 -0.00816 0.00089 0.00023 -0.00023 131 4PX 0.01980 0.01348 -0.00040 -0.00044 0.00044 132 4PY 0.00252 0.00120 0.00048 0.00007 0.00051 133 4PZ -0.00252 -0.00120 -0.00048 0.00051 0.00007 134 5XX -0.00643 -0.00400 -0.00001 0.00015 -0.00015 135 5YY 0.00388 0.00236 -0.00004 0.00004 0.00021 136 5ZZ 0.00388 0.00236 -0.00004 -0.00021 -0.00004 137 5XY 0.00402 0.00526 -0.00017 0.00007 -0.00029 138 5XZ -0.00402 -0.00526 0.00017 -0.00029 0.00007 139 5YZ -0.00659 -0.00421 -0.00009 0.00035 -0.00035 81 82 83 84 85 81 11 H 1S 0.10456 82 2S 0.06786 0.04773 83 3PX 0.00270 0.00143 0.00014 84 3PY 0.00207 0.00118 0.00005 0.00013 85 3PZ 0.00270 0.00143 0.00008 0.00005 0.00014 86 12 H 1S -0.00876 -0.01308 -0.00122 0.00175 0.00146 87 2S -0.01308 -0.01102 -0.00134 0.00093 0.00056 88 3PX -0.00122 -0.00134 0.00000 0.00004 0.00003 89 3PY -0.00146 -0.00056 -0.00003 -0.00005 -0.00012 90 3PZ -0.00175 -0.00093 -0.00004 -0.00013 -0.00005 91 13 C 1S 0.00120 -0.00058 0.00002 -0.00002 0.00002 92 2S -0.00166 0.00052 -0.00012 0.00005 -0.00009 93 2PX 0.00443 0.00164 0.00025 0.00002 0.00014 94 2PY -0.00191 -0.00537 -0.00041 0.00020 -0.00016 95 2PZ -0.00060 -0.00076 -0.00014 0.00026 0.00002 96 3S -0.00823 -0.00451 -0.00065 0.00017 -0.00002 97 3PX 0.00733 0.00444 0.00028 -0.00006 0.00021 98 3PY 0.00247 -0.00034 -0.00025 0.00017 0.00010 99 3PZ -0.00175 -0.00142 -0.00020 0.00017 0.00006 100 4XX 0.00007 -0.00007 0.00002 -0.00002 0.00001 101 4YY 0.00004 -0.00006 0.00001 -0.00001 0.00000 102 4ZZ 0.00032 0.00028 0.00000 0.00003 0.00000 103 4XY 0.00012 0.00026 -0.00002 0.00002 -0.00002 104 4XZ 0.00026 0.00037 0.00003 -0.00001 0.00001 105 4YZ -0.00015 0.00005 -0.00002 0.00001 -0.00001 106 14 H 1S 0.00136 0.00199 0.00023 -0.00004 0.00013 107 2S 0.00037 0.00033 0.00027 -0.00018 0.00014 108 3PX -0.00003 -0.00013 0.00000 -0.00001 0.00000 109 3PY -0.00005 -0.00002 -0.00001 0.00001 -0.00001 110 3PZ 0.00002 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S -0.00046 0.00279 0.00004 -0.00011 -0.00004 112 2S 0.00279 0.00433 0.00004 0.00002 0.00006 113 3PX -0.00011 0.00002 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00006 0.00000 0.00000 0.00000 116 16 H 1S 0.00025 -0.00110 -0.00007 0.00004 -0.00007 117 2S -0.00110 -0.00203 -0.00007 0.00009 -0.00009 118 3PX 0.00007 0.00007 0.00000 0.00000 0.00001 119 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 120 3PZ -0.00007 -0.00009 -0.00001 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 -0.00014 0.00000 122 2S 0.00640 0.00891 -0.00018 0.00061 -0.00018 123 2PX -0.00382 -0.00959 0.00036 -0.00053 0.00039 124 2PY 0.00464 0.00395 -0.00024 0.00048 -0.00024 125 2PZ -0.00382 -0.00959 0.00039 -0.00053 0.00036 126 3S -0.01710 -0.01672 0.00059 -0.00154 0.00059 127 3PX 0.01222 0.02099 -0.00120 0.00175 -0.00144 128 3PY -0.01141 -0.00934 0.00067 -0.00120 0.00067 129 3PZ 0.01222 0.02099 -0.00144 0.00175 -0.00120 130 4S -0.01298 -0.00816 -0.00023 -0.00089 -0.00023 131 4PX -0.00252 -0.00120 0.00007 0.00048 -0.00051 132 4PY -0.01980 -0.01348 -0.00044 -0.00040 -0.00044 133 4PZ -0.00252 -0.00120 -0.00051 0.00048 0.00007 134 5XX 0.00388 0.00236 -0.00004 0.00004 0.00021 135 5YY -0.00643 -0.00400 -0.00015 0.00001 -0.00015 136 5ZZ 0.00388 0.00236 0.00021 0.00004 -0.00004 137 5XY 0.00402 0.00526 -0.00007 0.00017 -0.00029 138 5XZ 0.00659 0.00421 0.00035 -0.00009 0.00035 139 5YZ 0.00402 0.00526 -0.00029 0.00017 -0.00007 86 87 88 89 90 86 12 H 1S 0.10456 87 2S 0.06786 0.04773 88 3PX 0.00270 0.00143 0.00014 89 3PY -0.00270 -0.00143 -0.00008 0.00014 90 3PZ -0.00207 -0.00118 -0.00005 0.00005 0.00013 91 13 C 1S -0.00344 -0.00297 0.00008 -0.00008 0.00012 92 2S 0.00573 0.00552 -0.00013 0.00013 -0.00019 93 2PX -0.01151 -0.01552 0.00032 -0.00024 0.00045 94 2PY 0.01151 0.01552 -0.00024 0.00032 -0.00045 95 2PZ 0.00373 0.00561 -0.00011 0.00011 -0.00033 96 3S 0.02387 0.02004 0.00021 -0.00021 -0.00035 97 3PX -0.00997 -0.01092 -0.00005 -0.00013 0.00028 98 3PY 0.00997 0.01092 -0.00013 -0.00005 -0.00028 99 3PZ 0.00774 0.00668 0.00008 -0.00008 -0.00022 100 4XX -0.00045 -0.00036 0.00000 0.00000 0.00001 101 4YY -0.00045 -0.00036 0.00000 0.00000 0.00001 102 4ZZ 0.00009 0.00005 0.00000 0.00000 -0.00002 103 4XY 0.00047 0.00031 0.00000 0.00000 -0.00002 104 4XZ -0.00071 -0.00084 0.00001 -0.00001 0.00002 105 4YZ 0.00071 0.00084 -0.00001 0.00001 -0.00002 106 14 H 1S -0.00690 -0.00900 0.00014 -0.00014 0.00023 107 2S -0.00900 -0.00983 0.00014 -0.00014 0.00036 108 3PX -0.00014 -0.00014 0.00001 0.00000 0.00001 109 3PY 0.00014 0.00014 0.00000 0.00001 -0.00001 110 3PZ 0.00023 0.00036 -0.00001 0.00001 -0.00002 111 15 H 1S 0.00136 0.00037 -0.00005 -0.00003 0.00002 112 2S 0.00199 0.00033 -0.00002 -0.00013 -0.00003 113 3PX -0.00004 -0.00018 0.00001 -0.00001 0.00001 114 3PY 0.00023 0.00027 -0.00001 0.00000 -0.00001 115 3PZ 0.00013 0.00014 -0.00001 0.00000 0.00000 116 16 H 1S 0.00136 0.00037 0.00003 0.00005 0.00002 117 2S 0.00199 0.00033 0.00013 0.00002 -0.00003 118 3PX -0.00023 -0.00027 0.00000 -0.00001 0.00001 119 3PY 0.00004 0.00018 -0.00001 0.00001 -0.00001 120 3PZ 0.00013 0.00014 0.00000 0.00001 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 0.00014 122 2S 0.00640 0.00891 -0.00018 0.00018 -0.00061 123 2PX -0.00382 -0.00959 0.00036 -0.00039 0.00053 124 2PY 0.00382 0.00959 -0.00039 0.00036 -0.00053 125 2PZ -0.00464 -0.00395 0.00024 -0.00024 0.00048 126 3S -0.01710 -0.01672 0.00059 -0.00059 0.00154 127 3PX 0.01222 0.02099 -0.00120 0.00144 -0.00175 128 3PY -0.01222 -0.02099 0.00144 -0.00120 0.00175 129 3PZ 0.01141 0.00934 -0.00067 0.00067 -0.00120 130 4S -0.01298 -0.00816 -0.00023 0.00023 0.00089 131 4PX -0.00252 -0.00120 0.00007 0.00051 -0.00048 132 4PY 0.00252 0.00120 0.00051 0.00007 0.00048 133 4PZ 0.01980 0.01348 0.00044 -0.00044 -0.00040 134 5XX 0.00388 0.00236 -0.00004 -0.00021 -0.00004 135 5YY 0.00388 0.00236 0.00021 0.00004 -0.00004 136 5ZZ -0.00643 -0.00400 -0.00015 0.00015 -0.00001 137 5XY -0.00659 -0.00421 -0.00035 0.00035 -0.00009 138 5XZ -0.00402 -0.00526 0.00007 -0.00029 0.00017 139 5YZ 0.00402 0.00526 -0.00029 0.00007 -0.00017 91 92 93 94 95 91 13 C 1S 1.02614 92 2S -0.02732 0.15066 93 2PX -0.00212 0.00393 0.19926 94 2PY 0.00212 -0.00393 0.00786 0.19926 95 2PZ 0.00212 -0.00393 0.00786 -0.00786 0.19926 96 3S -0.09457 0.14878 -0.00540 0.00540 0.00540 97 3PX 0.00348 -0.00414 0.09420 0.00519 0.00519 98 3PY -0.00348 0.00414 0.00519 0.09420 -0.00519 99 3PZ -0.00348 0.00414 0.00519 -0.00519 0.09420 100 4XX -0.00746 -0.00333 -0.00245 -0.00052 -0.00052 101 4YY -0.00746 -0.00333 0.00052 0.00245 -0.00052 102 4ZZ -0.00746 -0.00333 0.00052 -0.00052 0.00245 103 4XY 0.00021 -0.00008 -0.00012 0.00012 -0.00897 104 4XZ 0.00021 -0.00008 -0.00012 -0.00897 0.00012 105 4YZ -0.00021 0.00008 -0.00897 -0.00012 -0.00012 106 14 H 1S -0.02842 0.05449 0.07584 -0.07584 0.07714 107 2S -0.00689 0.01692 0.05676 -0.05676 0.05184 108 3PX 0.00171 -0.00307 0.00096 0.00267 -0.00266 109 3PY -0.00171 0.00307 0.00267 0.00096 0.00266 110 3PZ 0.00167 -0.00288 -0.00229 0.00229 0.00188 111 15 H 1S -0.02842 0.05449 -0.07714 -0.07584 -0.07584 112 2S -0.00689 0.01692 -0.05184 -0.05676 -0.05676 113 3PX -0.00167 0.00288 0.00188 -0.00229 -0.00229 114 3PY -0.00171 0.00307 -0.00266 0.00096 -0.00267 115 3PZ -0.00171 0.00307 -0.00266 -0.00267 0.00096 116 16 H 1S -0.02842 0.05449 0.07584 0.07714 -0.07584 117 2S -0.00689 0.01692 0.05676 0.05184 -0.05676 118 3PX 0.00171 -0.00307 0.00096 -0.00266 0.00267 119 3PY 0.00167 -0.00288 -0.00229 0.00188 0.00229 120 3PZ -0.00171 0.00307 0.00267 0.00266 0.00096 121 17 P 1S -0.00116 0.00189 -0.00569 0.00569 0.00569 122 2S 0.00526 -0.00865 0.02525 -0.02525 -0.02525 123 2PX 0.00738 -0.01387 0.02025 -0.02582 -0.02582 124 2PY -0.00738 0.01387 -0.02582 0.02025 0.02582 125 2PZ -0.00738 0.01387 -0.02582 0.02582 0.02025 126 3S -0.00816 0.01058 -0.05562 0.05562 0.05562 127 3PX -0.01656 0.03292 -0.05508 0.06519 0.06519 128 3PY 0.01656 -0.03292 0.06519 -0.05508 -0.06519 129 3PZ 0.01656 -0.03292 0.06519 -0.06519 -0.05508 130 4S 0.01575 -0.01571 -0.01893 0.01893 0.01893 131 4PX 0.00344 -0.00354 0.01173 0.02021 0.02021 132 4PY -0.00344 0.00354 0.02021 0.01173 -0.02021 133 4PZ -0.00344 0.00354 0.02021 -0.02021 0.01173 134 5XX -0.00038 0.00055 0.01024 0.00417 0.00417 135 5YY -0.00038 0.00055 -0.00417 -0.01024 0.00417 136 5ZZ -0.00038 0.00055 -0.00417 0.00417 -0.01024 137 5XY 0.00448 -0.00856 0.00495 -0.00495 -0.01766 138 5XZ 0.00448 -0.00856 0.00495 -0.01766 -0.00495 139 5YZ -0.00448 0.00856 -0.01766 0.00495 0.00495 96 97 98 99 100 96 3S 0.16352 97 3PX -0.01154 0.04641 98 3PY 0.01154 0.00239 0.04641 99 3PZ 0.01154 0.00239 -0.00239 0.04641 100 4XX -0.00287 -0.00099 -0.00040 -0.00040 0.00019 101 4YY -0.00287 0.00040 0.00099 -0.00040 0.00012 102 4ZZ -0.00287 0.00040 -0.00040 0.00099 0.00012 103 4XY -0.00045 -0.00015 0.00015 -0.00420 0.00001 104 4XZ -0.00045 -0.00015 -0.00420 0.00015 0.00001 105 4YZ 0.00045 -0.00420 -0.00015 -0.00015 0.00009 106 14 H 1S 0.05138 0.03366 -0.03366 0.03968 -0.00191 107 2S 0.01411 0.02589 -0.02589 0.02571 -0.00093 108 3PX -0.00315 0.00058 0.00116 -0.00138 0.00005 109 3PY 0.00315 0.00116 0.00058 0.00138 -0.00010 110 3PZ -0.00267 -0.00093 0.00093 0.00071 0.00007 111 15 H 1S 0.05138 -0.03968 -0.03366 -0.03366 0.00020 112 2S 0.01411 -0.02571 -0.02589 -0.02589 0.00044 113 3PX 0.00267 0.00071 -0.00093 -0.00093 -0.00007 114 3PY 0.00315 -0.00138 0.00058 -0.00116 -0.00002 115 3PZ 0.00315 -0.00138 -0.00116 0.00058 -0.00002 116 16 H 1S 0.05138 0.03366 0.03968 -0.03366 -0.00191 117 2S 0.01411 0.02589 0.02571 -0.02589 -0.00093 118 3PX -0.00315 0.00058 -0.00138 0.00116 0.00005 119 3PY -0.00267 -0.00093 0.00071 0.00093 0.00007 120 3PZ 0.00315 0.00116 0.00138 0.00058 -0.00010 121 17 P 1S 0.00178 -0.00146 0.00146 0.00146 0.00007 122 2S -0.00506 0.00691 -0.00691 -0.00691 -0.00048 123 2PX -0.01967 0.01052 -0.01208 -0.01208 0.00095 124 2PY 0.01967 -0.01208 0.01052 0.01208 0.00053 125 2PZ 0.01967 -0.01208 0.01208 0.01052 0.00053 126 3S -0.00046 -0.01692 0.01692 0.01692 0.00094 127 3PX 0.03941 -0.02821 0.03009 0.03009 -0.00199 128 3PY -0.03941 0.03009 -0.02821 -0.03009 -0.00059 129 3PZ -0.03941 0.03009 -0.03009 -0.02821 -0.00059 130 4S -0.01925 -0.00510 0.00510 0.00510 0.00052 131 4PX -0.00891 0.00557 0.00676 0.00676 -0.00043 132 4PY 0.00891 0.00676 0.00557 -0.00676 -0.00054 133 4PZ 0.00891 0.00676 -0.00676 0.00557 -0.00054 134 5XX 0.00070 0.00577 0.00261 0.00261 -0.00017 135 5YY 0.00070 -0.00261 -0.00577 0.00261 0.00006 136 5ZZ 0.00070 -0.00261 0.00261 -0.00577 0.00006 137 5XY -0.01251 0.00348 -0.00348 -0.00882 0.00011 138 5XZ -0.01251 0.00348 -0.00882 -0.00348 0.00011 139 5YZ 0.01251 -0.00882 0.00348 0.00348 -0.00024 101 102 103 104 105 101 4YY 0.00019 102 4ZZ 0.00012 0.00019 103 4XY 0.00001 -0.00009 0.00044 104 4XZ -0.00009 0.00001 0.00000 0.00044 105 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00044 106 14 H 1S -0.00191 0.00020 -0.00346 0.00335 -0.00335 107 2S -0.00093 0.00044 -0.00238 0.00261 -0.00261 108 3PX 0.00010 0.00002 0.00012 -0.00011 -0.00005 109 3PY -0.00005 -0.00002 -0.00012 -0.00005 -0.00011 110 3PZ 0.00007 0.00007 -0.00008 -0.00010 0.00010 111 15 H 1S -0.00191 -0.00191 0.00335 0.00335 0.00346 112 2S -0.00093 -0.00093 0.00261 0.00261 0.00238 113 3PX -0.00007 -0.00007 0.00010 0.00010 -0.00008 114 3PY -0.00005 -0.00010 0.00011 -0.00005 0.00012 115 3PZ -0.00010 -0.00005 -0.00005 0.00011 0.00012 116 16 H 1S 0.00020 -0.00191 0.00335 -0.00346 -0.00335 117 2S 0.00044 -0.00093 0.00261 -0.00238 -0.00261 118 3PX 0.00002 0.00010 -0.00011 0.00012 -0.00005 119 3PY 0.00007 0.00007 -0.00010 -0.00008 0.00010 120 3PZ -0.00002 -0.00005 -0.00005 -0.00012 -0.00011 121 17 P 1S 0.00007 0.00007 -0.00037 -0.00037 0.00037 122 2S -0.00048 -0.00048 0.00205 0.00205 -0.00205 123 2PX -0.00053 -0.00053 0.00087 0.00087 -0.00183 124 2PY -0.00095 0.00053 -0.00087 -0.00183 0.00087 125 2PZ 0.00053 -0.00095 -0.00183 -0.00087 0.00087 126 3S 0.00094 0.00094 -0.00464 -0.00464 0.00464 127 3PX 0.00059 0.00059 -0.00195 -0.00195 0.00423 128 3PY 0.00199 -0.00059 0.00195 0.00423 -0.00195 129 3PZ -0.00059 0.00199 0.00423 0.00195 -0.00195 130 4S 0.00052 0.00052 -0.00138 -0.00138 0.00138 131 4PX 0.00054 0.00054 -0.00072 -0.00072 -0.00022 132 4PY 0.00043 -0.00054 0.00072 -0.00022 -0.00072 133 4PZ -0.00054 0.00043 -0.00022 0.00072 -0.00072 134 5XX 0.00006 0.00006 -0.00013 -0.00013 -0.00040 135 5YY -0.00017 0.00006 -0.00013 0.00040 0.00013 136 5ZZ 0.00006 -0.00017 0.00040 -0.00013 0.00013 137 5XY 0.00011 0.00024 0.00104 0.00009 -0.00009 138 5XZ 0.00024 0.00011 0.00009 0.00104 -0.00009 139 5YZ -0.00011 -0.00011 -0.00009 -0.00009 0.00104 106 107 108 109 110 106 14 H 1S 0.10456 107 2S 0.06786 0.04773 108 3PX -0.00270 -0.00143 0.00014 109 3PY 0.00270 0.00143 -0.00008 0.00014 110 3PZ -0.00207 -0.00118 0.00005 -0.00005 0.00013 111 15 H 1S -0.00876 -0.01308 -0.00146 -0.00122 -0.00175 112 2S -0.01308 -0.01102 -0.00056 -0.00134 -0.00093 113 3PX 0.00175 0.00093 -0.00005 0.00004 -0.00013 114 3PY -0.00122 -0.00134 -0.00003 0.00000 -0.00004 115 3PZ 0.00146 0.00056 -0.00012 0.00003 -0.00005 116 16 H 1S -0.00876 -0.01308 0.00122 0.00146 -0.00175 117 2S -0.01308 -0.01102 0.00134 0.00056 -0.00093 118 3PX 0.00122 0.00134 0.00000 -0.00003 0.00004 119 3PY -0.00175 -0.00093 0.00004 -0.00005 0.00013 120 3PZ 0.00146 0.00056 -0.00003 0.00012 -0.00005 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 0.00014 122 2S 0.00640 0.00891 0.00018 -0.00018 -0.00061 123 2PX 0.00382 0.00959 0.00036 -0.00039 -0.00053 124 2PY -0.00382 -0.00959 -0.00039 0.00036 0.00053 125 2PZ -0.00464 -0.00395 -0.00024 0.00024 0.00048 126 3S -0.01710 -0.01672 -0.00059 0.00059 0.00154 127 3PX -0.01222 -0.02099 -0.00120 0.00144 0.00175 128 3PY 0.01222 0.02099 0.00144 -0.00120 -0.00175 129 3PZ 0.01141 0.00934 0.00067 -0.00067 -0.00120 130 4S -0.01298 -0.00816 0.00023 -0.00023 0.00089 131 4PX 0.00252 0.00120 0.00007 0.00051 0.00048 132 4PY -0.00252 -0.00120 0.00051 0.00007 -0.00048 133 4PZ 0.01980 0.01348 -0.00044 0.00044 -0.00040 134 5XX 0.00388 0.00236 0.00004 0.00021 -0.00004 135 5YY 0.00388 0.00236 -0.00021 -0.00004 -0.00004 136 5ZZ -0.00643 -0.00400 0.00015 -0.00015 -0.00001 137 5XY -0.00659 -0.00421 0.00035 -0.00035 -0.00009 138 5XZ 0.00402 0.00526 0.00007 -0.00029 -0.00017 139 5YZ -0.00402 -0.00526 -0.00029 0.00007 0.00017 111 112 113 114 115 111 15 H 1S 0.10456 112 2S 0.06786 0.04773 113 3PX 0.00207 0.00118 0.00013 114 3PY 0.00270 0.00143 0.00005 0.00014 115 3PZ 0.00270 0.00143 0.00005 0.00008 0.00014 116 16 H 1S -0.00876 -0.01308 0.00175 0.00146 -0.00122 117 2S -0.01308 -0.01102 0.00093 0.00056 -0.00134 118 3PX -0.00146 -0.00056 -0.00005 -0.00012 -0.00003 119 3PY -0.00175 -0.00093 -0.00013 -0.00005 -0.00004 120 3PZ -0.00122 -0.00134 0.00004 0.00003 0.00000 121 17 P 1S -0.00154 -0.00240 -0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 0.00061 -0.00018 -0.00018 123 2PX 0.00464 0.00395 0.00048 -0.00024 -0.00024 124 2PY -0.00382 -0.00959 -0.00053 0.00036 0.00039 125 2PZ -0.00382 -0.00959 -0.00053 0.00039 0.00036 126 3S -0.01710 -0.01672 -0.00154 0.00059 0.00059 127 3PX -0.01141 -0.00934 -0.00120 0.00067 0.00067 128 3PY 0.01222 0.02099 0.00175 -0.00120 -0.00144 129 3PZ 0.01222 0.02099 0.00175 -0.00144 -0.00120 130 4S -0.01298 -0.00816 -0.00089 -0.00023 -0.00023 131 4PX -0.01980 -0.01348 -0.00040 -0.00044 -0.00044 132 4PY -0.00252 -0.00120 0.00048 0.00007 -0.00051 133 4PZ -0.00252 -0.00120 0.00048 -0.00051 0.00007 134 5XX -0.00643 -0.00400 0.00001 -0.00015 -0.00015 135 5YY 0.00388 0.00236 0.00004 -0.00004 0.00021 136 5ZZ 0.00388 0.00236 0.00004 0.00021 -0.00004 137 5XY 0.00402 0.00526 0.00017 -0.00007 -0.00029 138 5XZ 0.00402 0.00526 0.00017 -0.00029 -0.00007 139 5YZ 0.00659 0.00421 -0.00009 0.00035 0.00035 116 117 118 119 120 116 16 H 1S 0.10456 117 2S 0.06786 0.04773 118 3PX -0.00270 -0.00143 0.00014 119 3PY -0.00207 -0.00118 0.00005 0.00013 120 3PZ 0.00270 0.00143 -0.00008 -0.00005 0.00014 121 17 P 1S -0.00154 -0.00240 0.00000 0.00014 0.00000 122 2S 0.00640 0.00891 0.00018 -0.00061 -0.00018 123 2PX 0.00382 0.00959 0.00036 -0.00053 -0.00039 124 2PY -0.00464 -0.00395 -0.00024 0.00048 0.00024 125 2PZ -0.00382 -0.00959 -0.00039 0.00053 0.00036 126 3S -0.01710 -0.01672 -0.00059 0.00154 0.00059 127 3PX -0.01222 -0.02099 -0.00120 0.00175 0.00144 128 3PY 0.01141 0.00934 0.00067 -0.00120 -0.00067 129 3PZ 0.01222 0.02099 0.00144 -0.00175 -0.00120 130 4S -0.01298 -0.00816 0.00023 0.00089 -0.00023 131 4PX 0.00252 0.00120 0.00007 0.00048 0.00051 132 4PY 0.01980 0.01348 -0.00044 -0.00040 0.00044 133 4PZ -0.00252 -0.00120 0.00051 -0.00048 0.00007 134 5XX 0.00388 0.00236 0.00004 -0.00004 0.00021 135 5YY -0.00643 -0.00400 0.00015 -0.00001 -0.00015 136 5ZZ 0.00388 0.00236 -0.00021 -0.00004 -0.00004 137 5XY 0.00402 0.00526 0.00007 -0.00017 -0.00029 138 5XZ -0.00659 -0.00421 0.00035 -0.00009 -0.00035 139 5YZ -0.00402 -0.00526 -0.00029 0.00017 0.00007 121 122 123 124 125 121 17 P 1S 1.07237 122 2S -0.28782 1.14435 123 2PX 0.00000 0.00000 1.02240 124 2PY 0.00000 0.00000 0.00000 1.02240 125 2PZ 0.00000 0.00000 0.00000 0.00000 1.02240 126 3S -0.00301 -0.12636 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.06919 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.06919 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06919 130 4S 0.02253 -0.07765 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.02803 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.02803 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02803 134 5XX 0.01412 -0.01711 0.00000 0.00000 0.00000 135 5YY 0.01412 -0.01711 0.00000 0.00000 0.00000 136 5ZZ 0.01412 -0.01711 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.01244 138 5XZ 0.00000 0.00000 0.00000 -0.01244 0.00000 139 5YZ 0.00000 0.00000 -0.01244 0.00000 0.00000 126 127 128 129 130 126 3S 0.45566 127 3PX 0.00000 0.25530 128 3PY 0.00000 0.00000 0.25530 129 3PZ 0.00000 0.00000 0.00000 0.25530 130 4S 0.11904 0.00000 0.00000 0.00000 0.04430 131 4PX 0.00000 0.04411 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.04411 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.04411 0.00000 134 5XX -0.00582 0.00000 0.00000 0.00000 -0.00100 135 5YY -0.00582 0.00000 0.00000 0.00000 -0.00100 136 5ZZ -0.00582 0.00000 0.00000 0.00000 -0.00100 137 5XY 0.00000 0.00000 0.00000 0.03512 0.00000 138 5XZ 0.00000 0.00000 0.03512 0.00000 0.00000 139 5YZ 0.00000 0.03512 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.02184 132 4PY 0.00000 0.02184 133 4PZ 0.00000 0.00000 0.02184 134 5XX 0.00000 0.00000 0.00000 0.00319 135 5YY 0.00000 0.00000 0.00000 -0.00087 0.00319 136 5ZZ 0.00000 0.00000 0.00000 -0.00087 -0.00087 137 5XY 0.00000 0.00000 -0.00034 0.00000 0.00000 138 5XZ 0.00000 -0.00034 0.00000 0.00000 0.00000 139 5YZ -0.00034 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00319 137 5XY 0.00000 0.00782 138 5XZ 0.00000 0.00000 0.00782 139 5YZ 0.00000 0.00000 0.00000 0.00782 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02614 2 2S -0.02732 0.15066 3 2PX -0.00212 0.00393 0.19926 4 2PY -0.00212 0.00393 -0.00786 0.19926 5 2PZ -0.00212 0.00393 -0.00786 -0.00786 0.19926 6 3S -0.09457 0.14878 -0.00540 -0.00540 -0.00540 7 3PX 0.00348 -0.00414 0.09420 -0.00519 -0.00519 8 3PY 0.00348 -0.00414 -0.00519 0.09420 -0.00519 9 3PZ 0.00348 -0.00414 -0.00519 -0.00519 0.09420 10 4XX -0.00746 -0.00333 -0.00245 0.00052 0.00052 11 4YY -0.00746 -0.00333 0.00052 -0.00245 0.00052 12 4ZZ -0.00746 -0.00333 0.00052 0.00052 -0.00245 13 4XY -0.00021 0.00008 0.00012 0.00012 -0.00897 14 4XZ -0.00021 0.00008 0.00012 -0.00897 0.00012 15 4YZ -0.00021 0.00008 -0.00897 0.00012 0.00012 16 2 H 1S -0.02842 0.05449 -0.07714 0.07584 0.07584 17 2S -0.00689 0.01692 -0.05184 0.05676 0.05676 18 3PX -0.00167 0.00288 0.00188 0.00229 0.00229 19 3PY 0.00171 -0.00307 0.00266 0.00096 -0.00267 20 3PZ 0.00171 -0.00307 0.00266 -0.00267 0.00096 21 3 H 1S -0.02842 0.05449 0.07584 -0.07714 0.07584 22 2S -0.00689 0.01692 0.05676 -0.05184 0.05676 23 3PX 0.00171 -0.00307 0.00096 0.00266 -0.00267 24 3PY -0.00167 0.00288 0.00229 0.00188 0.00229 25 3PZ 0.00171 -0.00307 -0.00267 0.00266 0.00096 26 4 H 1S -0.02842 0.05449 0.07584 0.07584 -0.07714 27 2S -0.00689 0.01692 0.05676 0.05676 -0.05184 28 3PX 0.00171 -0.00307 0.00096 -0.00267 0.00266 29 3PY 0.00171 -0.00307 -0.00267 0.00096 0.00266 30 3PZ -0.00167 0.00288 0.00229 0.00229 0.00188 31 5 C 1S -0.00106 0.00244 -0.00460 -0.00460 0.00054 32 2S 0.00244 -0.00475 0.00873 0.00873 0.00074 33 2PX 0.00460 -0.00873 0.01412 0.01917 0.00399 34 2PY 0.00460 -0.00873 0.01917 0.01412 0.00399 35 2PZ 0.00054 0.00074 -0.00399 -0.00399 -0.00123 36 3S 0.00188 -0.00548 0.02450 0.02450 -0.01593 37 3PX 0.00155 -0.00369 0.00503 0.01930 -0.00102 38 3PY 0.00155 -0.00369 0.01930 0.00503 -0.00102 39 3PZ 0.00128 -0.00058 -0.00700 -0.00700 0.00447 40 4XX -0.00016 0.00026 -0.00071 -0.00084 -0.00005 41 4YY -0.00016 0.00026 -0.00084 -0.00071 -0.00005 42 4ZZ -0.00003 0.00007 0.00050 0.00050 0.00074 43 4XY -0.00034 0.00046 -0.00126 -0.00126 -0.00060 44 4XZ -0.00024 0.00052 -0.00106 -0.00103 -0.00009 45 4YZ -0.00024 0.00052 -0.00103 -0.00106 -0.00009 46 6 H 1S 0.00120 -0.00166 0.00443 0.00191 0.00060 47 2S -0.00058 0.00052 0.00164 0.00537 0.00076 48 3PX 0.00002 -0.00012 0.00025 0.00041 0.00014 49 3PY 0.00002 -0.00005 -0.00002 0.00020 0.00026 50 3PZ -0.00002 0.00009 -0.00014 -0.00016 0.00002 51 7 H 1S -0.00344 0.00573 -0.01151 -0.01151 -0.00373 52 2S -0.00297 0.00552 -0.01552 -0.01552 -0.00561 53 3PX 0.00008 -0.00013 0.00032 0.00024 0.00011 54 3PY 0.00008 -0.00013 0.00024 0.00032 0.00011 55 3PZ -0.00012 0.00019 -0.00045 -0.00045 -0.00033 56 8 H 1S 0.00120 -0.00166 0.00191 0.00443 0.00060 57 2S -0.00058 0.00052 0.00537 0.00164 0.00076 58 3PX 0.00002 -0.00005 0.00020 -0.00002 0.00026 59 3PY 0.00002 -0.00012 0.00041 0.00025 0.00014 60 3PZ -0.00002 0.00009 -0.00016 -0.00014 0.00002 61 9 C 1S -0.00106 0.00244 -0.00460 0.00054 -0.00460 62 2S 0.00244 -0.00475 0.00873 0.00074 0.00873 63 2PX 0.00460 -0.00873 0.01412 0.00399 0.01917 64 2PY 0.00054 0.00074 -0.00399 -0.00123 -0.00399 65 2PZ 0.00460 -0.00873 0.01917 0.00399 0.01412 66 3S 0.00188 -0.00548 0.02450 -0.01593 0.02450 67 3PX 0.00155 -0.00369 0.00503 -0.00102 0.01930 68 3PY 0.00128 -0.00058 -0.00700 0.00447 -0.00700 69 3PZ 0.00155 -0.00369 0.01930 -0.00102 0.00503 70 4XX -0.00016 0.00026 -0.00071 -0.00005 -0.00084 71 4YY -0.00003 0.00007 0.00050 0.00074 0.00050 72 4ZZ -0.00016 0.00026 -0.00084 -0.00005 -0.00071 73 4XY -0.00024 0.00052 -0.00106 -0.00009 -0.00103 74 4XZ -0.00034 0.00046 -0.00126 -0.00060 -0.00126 75 4YZ -0.00024 0.00052 -0.00103 -0.00009 -0.00106 76 10 H 1S 0.00120 -0.00166 0.00191 0.00060 0.00443 77 2S -0.00058 0.00052 0.00537 0.00076 0.00164 78 3PX 0.00002 -0.00005 0.00020 0.00026 -0.00002 79 3PY -0.00002 0.00009 -0.00016 0.00002 -0.00014 80 3PZ 0.00002 -0.00012 0.00041 0.00014 0.00025 81 11 H 1S -0.00344 0.00573 -0.01151 -0.00373 -0.01151 82 2S -0.00297 0.00552 -0.01552 -0.00561 -0.01552 83 3PX 0.00008 -0.00013 0.00032 0.00011 0.00024 84 3PY -0.00012 0.00019 -0.00045 -0.00033 -0.00045 85 3PZ 0.00008 -0.00013 0.00024 0.00011 0.00032 86 12 H 1S 0.00120 -0.00166 0.00443 0.00060 0.00191 87 2S -0.00058 0.00052 0.00164 0.00076 0.00537 88 3PX 0.00002 -0.00012 0.00025 0.00014 0.00041 89 3PY -0.00002 0.00009 -0.00014 0.00002 -0.00016 90 3PZ 0.00002 -0.00005 -0.00002 0.00026 0.00020 91 13 C 1S -0.00106 0.00244 0.00054 -0.00460 -0.00460 92 2S 0.00244 -0.00475 0.00074 0.00873 0.00873 93 2PX 0.00054 0.00074 -0.00123 -0.00399 -0.00399 94 2PY 0.00460 -0.00873 0.00399 0.01412 0.01917 95 2PZ 0.00460 -0.00873 0.00399 0.01917 0.01412 96 3S 0.00188 -0.00548 -0.01593 0.02450 0.02450 97 3PX 0.00128 -0.00058 0.00447 -0.00700 -0.00700 98 3PY 0.00155 -0.00369 -0.00102 0.00503 0.01930 99 3PZ 0.00155 -0.00369 -0.00102 0.01930 0.00503 100 4XX -0.00003 0.00007 0.00074 0.00050 0.00050 101 4YY -0.00016 0.00026 -0.00005 -0.00071 -0.00084 102 4ZZ -0.00016 0.00026 -0.00005 -0.00084 -0.00071 103 4XY -0.00024 0.00052 -0.00009 -0.00106 -0.00103 104 4XZ -0.00024 0.00052 -0.00009 -0.00103 -0.00106 105 4YZ -0.00034 0.00046 -0.00060 -0.00126 -0.00126 106 14 H 1S 0.00120 -0.00166 0.00060 0.00443 0.00191 107 2S -0.00058 0.00052 0.00076 0.00164 0.00537 108 3PX -0.00002 0.00009 0.00002 -0.00014 -0.00016 109 3PY 0.00002 -0.00012 0.00014 0.00025 0.00041 110 3PZ 0.00002 -0.00005 0.00026 -0.00002 0.00020 111 15 H 1S -0.00344 0.00573 -0.00373 -0.01151 -0.01151 112 2S -0.00297 0.00552 -0.00561 -0.01552 -0.01552 113 3PX -0.00012 0.00019 -0.00033 -0.00045 -0.00045 114 3PY 0.00008 -0.00013 0.00011 0.00032 0.00024 115 3PZ 0.00008 -0.00013 0.00011 0.00024 0.00032 116 16 H 1S 0.00120 -0.00166 0.00060 0.00191 0.00443 117 2S -0.00058 0.00052 0.00076 0.00537 0.00164 118 3PX -0.00002 0.00009 0.00002 -0.00016 -0.00014 119 3PY 0.00002 -0.00005 0.00026 0.00020 -0.00002 120 3PZ 0.00002 -0.00012 0.00014 0.00041 0.00025 121 17 P 1S -0.00116 0.00189 -0.00569 -0.00569 -0.00569 122 2S 0.00526 -0.00865 0.02525 0.02525 0.02525 123 2PX 0.00738 -0.01387 0.02025 0.02582 0.02582 124 2PY 0.00738 -0.01387 0.02582 0.02025 0.02582 125 2PZ 0.00738 -0.01387 0.02582 0.02582 0.02025 126 3S -0.00816 0.01058 -0.05562 -0.05562 -0.05562 127 3PX -0.01656 0.03292 -0.05508 -0.06519 -0.06519 128 3PY -0.01656 0.03292 -0.06519 -0.05508 -0.06519 129 3PZ -0.01656 0.03292 -0.06519 -0.06519 -0.05508 130 4S 0.01575 -0.01571 -0.01893 -0.01893 -0.01893 131 4PX 0.00344 -0.00354 0.01173 -0.02021 -0.02021 132 4PY 0.00344 -0.00354 -0.02021 0.01173 -0.02021 133 4PZ 0.00344 -0.00354 -0.02021 -0.02021 0.01173 134 5XX -0.00038 0.00055 0.01024 -0.00417 -0.00417 135 5YY -0.00038 0.00055 -0.00417 0.01024 -0.00417 136 5ZZ -0.00038 0.00055 -0.00417 -0.00417 0.01024 137 5XY -0.00448 0.00856 -0.00495 -0.00495 -0.01766 138 5XZ -0.00448 0.00856 -0.00495 -0.01766 -0.00495 139 5YZ -0.00448 0.00856 -0.01766 -0.00495 -0.00495 6 7 8 9 10 6 3S 0.16352 7 3PX -0.01154 0.04641 8 3PY -0.01154 -0.00239 0.04641 9 3PZ -0.01154 -0.00239 -0.00239 0.04641 10 4XX -0.00287 -0.00099 0.00040 0.00040 0.00019 11 4YY -0.00287 0.00040 -0.00099 0.00040 0.00012 12 4ZZ -0.00287 0.00040 0.00040 -0.00099 0.00012 13 4XY 0.00045 0.00015 0.00015 -0.00420 -0.00001 14 4XZ 0.00045 0.00015 -0.00420 0.00015 -0.00001 15 4YZ 0.00045 -0.00420 0.00015 0.00015 0.00009 16 2 H 1S 0.05138 -0.03968 0.03366 0.03366 0.00020 17 2S 0.01411 -0.02571 0.02589 0.02589 0.00044 18 3PX 0.00267 0.00071 0.00093 0.00093 -0.00007 19 3PY -0.00315 0.00138 0.00058 -0.00116 0.00002 20 3PZ -0.00315 0.00138 -0.00116 0.00058 0.00002 21 3 H 1S 0.05138 0.03366 -0.03968 0.03366 -0.00191 22 2S 0.01411 0.02589 -0.02571 0.02589 -0.00093 23 3PX -0.00315 0.00058 0.00138 -0.00116 0.00005 24 3PY 0.00267 0.00093 0.00071 0.00093 -0.00007 25 3PZ -0.00315 -0.00116 0.00138 0.00058 0.00010 26 4 H 1S 0.05138 0.03366 0.03366 -0.03968 -0.00191 27 2S 0.01411 0.02589 0.02589 -0.02571 -0.00093 28 3PX -0.00315 0.00058 -0.00116 0.00138 0.00005 29 3PY -0.00315 -0.00116 0.00058 0.00138 0.00010 30 3PZ 0.00267 0.00093 0.00093 0.00071 -0.00007 31 5 C 1S 0.00188 -0.00155 -0.00155 0.00128 -0.00016 32 2S -0.00548 0.00369 0.00369 -0.00058 0.00026 33 2PX -0.02450 0.00503 0.01930 0.00700 0.00071 34 2PY -0.02450 0.01930 0.00503 0.00700 0.00084 35 2PZ -0.01593 0.00102 0.00102 0.00447 -0.00005 36 3S -0.00976 0.01096 0.01096 -0.00624 0.00017 37 3PX -0.01096 0.00092 0.01343 0.00230 0.00038 38 3PY -0.01096 0.01343 0.00092 0.00230 0.00023 39 3PZ -0.00624 -0.00230 -0.00230 0.00426 0.00003 40 4XX 0.00017 -0.00038 -0.00023 0.00003 -0.00001 41 4YY 0.00017 -0.00023 -0.00038 0.00003 0.00002 42 4ZZ 0.00033 0.00019 0.00019 0.00024 -0.00001 43 4XY 0.00126 -0.00070 -0.00070 -0.00044 0.00001 44 4XZ 0.00132 -0.00097 -0.00050 -0.00030 -0.00003 45 4YZ 0.00132 -0.00050 -0.00097 -0.00030 -0.00005 46 6 H 1S -0.00823 0.00733 -0.00247 0.00175 0.00007 47 2S -0.00451 0.00444 0.00034 0.00142 -0.00007 48 3PX -0.00065 0.00028 0.00025 0.00020 0.00002 49 3PY -0.00017 0.00006 0.00017 0.00017 0.00002 50 3PZ 0.00002 -0.00021 0.00010 0.00006 -0.00001 51 7 H 1S 0.02387 -0.00997 -0.00997 -0.00774 -0.00045 52 2S 0.02004 -0.01092 -0.01092 -0.00668 -0.00036 53 3PX 0.00021 -0.00005 0.00013 -0.00008 0.00000 54 3PY 0.00021 0.00013 -0.00005 -0.00008 0.00000 55 3PZ 0.00035 -0.00028 -0.00028 -0.00022 -0.00001 56 8 H 1S -0.00823 -0.00247 0.00733 0.00175 0.00004 57 2S -0.00451 0.00034 0.00444 0.00142 -0.00006 58 3PX -0.00017 0.00017 0.00006 0.00017 0.00001 59 3PY -0.00065 0.00025 0.00028 0.00020 0.00001 60 3PZ 0.00002 0.00010 -0.00021 0.00006 0.00000 61 9 C 1S 0.00188 -0.00155 0.00128 -0.00155 -0.00016 62 2S -0.00548 0.00369 -0.00058 0.00369 0.00026 63 2PX -0.02450 0.00503 0.00700 0.01930 0.00071 64 2PY -0.01593 0.00102 0.00447 0.00102 -0.00005 65 2PZ -0.02450 0.01930 0.00700 0.00503 0.00084 66 3S -0.00976 0.01096 -0.00624 0.01096 0.00017 67 3PX -0.01096 0.00092 0.00230 0.01343 0.00038 68 3PY -0.00624 -0.00230 0.00426 -0.00230 0.00003 69 3PZ -0.01096 0.01343 0.00230 0.00092 0.00023 70 4XX 0.00017 -0.00038 0.00003 -0.00023 -0.00001 71 4YY 0.00033 0.00019 0.00024 0.00019 -0.00001 72 4ZZ 0.00017 -0.00023 0.00003 -0.00038 0.00002 73 4XY 0.00132 -0.00097 -0.00030 -0.00050 -0.00003 74 4XZ 0.00126 -0.00070 -0.00044 -0.00070 0.00001 75 4YZ 0.00132 -0.00050 -0.00030 -0.00097 -0.00005 76 10 H 1S -0.00823 -0.00247 0.00175 0.00733 0.00004 77 2S -0.00451 0.00034 0.00142 0.00444 -0.00006 78 3PX -0.00017 0.00017 0.00017 0.00006 0.00001 79 3PY 0.00002 0.00010 0.00006 -0.00021 0.00000 80 3PZ -0.00065 0.00025 0.00020 0.00028 0.00001 81 11 H 1S 0.02387 -0.00997 -0.00774 -0.00997 -0.00045 82 2S 0.02004 -0.01092 -0.00668 -0.01092 -0.00036 83 3PX 0.00021 -0.00005 -0.00008 0.00013 0.00000 84 3PY 0.00035 -0.00028 -0.00022 -0.00028 -0.00001 85 3PZ 0.00021 0.00013 -0.00008 -0.00005 0.00000 86 12 H 1S -0.00823 0.00733 0.00175 -0.00247 0.00007 87 2S -0.00451 0.00444 0.00142 0.00034 -0.00007 88 3PX -0.00065 0.00028 0.00020 0.00025 0.00002 89 3PY 0.00002 -0.00021 0.00006 0.00010 -0.00001 90 3PZ -0.00017 0.00006 0.00017 0.00017 0.00002 91 13 C 1S 0.00188 0.00128 -0.00155 -0.00155 -0.00003 92 2S -0.00548 -0.00058 0.00369 0.00369 0.00007 93 2PX -0.01593 0.00447 0.00102 0.00102 0.00074 94 2PY -0.02450 0.00700 0.00503 0.01930 -0.00050 95 2PZ -0.02450 0.00700 0.01930 0.00503 -0.00050 96 3S -0.00976 -0.00624 0.01096 0.01096 0.00033 97 3PX -0.00624 0.00426 -0.00230 -0.00230 0.00024 98 3PY -0.01096 0.00230 0.00092 0.01343 -0.00019 99 3PZ -0.01096 0.00230 0.01343 0.00092 -0.00019 100 4XX 0.00033 0.00024 0.00019 0.00019 -0.00001 101 4YY 0.00017 0.00003 -0.00038 -0.00023 -0.00001 102 4ZZ 0.00017 0.00003 -0.00023 -0.00038 -0.00001 103 4XY 0.00132 -0.00030 -0.00097 -0.00050 0.00001 104 4XZ 0.00132 -0.00030 -0.00050 -0.00097 0.00001 105 4YZ 0.00126 -0.00044 -0.00070 -0.00070 -0.00004 106 14 H 1S -0.00823 0.00175 0.00733 -0.00247 0.00032 107 2S -0.00451 0.00142 0.00444 0.00034 0.00028 108 3PX 0.00002 0.00006 -0.00021 0.00010 0.00000 109 3PY -0.00065 0.00020 0.00028 0.00025 0.00000 110 3PZ -0.00017 0.00017 0.00006 0.00017 -0.00003 111 15 H 1S 0.02387 -0.00774 -0.00997 -0.00997 0.00009 112 2S 0.02004 -0.00668 -0.01092 -0.01092 0.00005 113 3PX 0.00035 -0.00022 -0.00028 -0.00028 0.00002 114 3PY 0.00021 -0.00008 -0.00005 0.00013 0.00000 115 3PZ 0.00021 -0.00008 0.00013 -0.00005 0.00000 116 16 H 1S -0.00823 0.00175 -0.00247 0.00733 0.00032 117 2S -0.00451 0.00142 0.00034 0.00444 0.00028 118 3PX 0.00002 0.00006 0.00010 -0.00021 0.00000 119 3PY -0.00017 0.00017 0.00017 0.00006 -0.00003 120 3PZ -0.00065 0.00020 0.00025 0.00028 0.00000 121 17 P 1S 0.00178 -0.00146 -0.00146 -0.00146 0.00007 122 2S -0.00506 0.00691 0.00691 0.00691 -0.00048 123 2PX -0.01967 0.01052 0.01208 0.01208 0.00095 124 2PY -0.01967 0.01208 0.01052 0.01208 -0.00053 125 2PZ -0.01967 0.01208 0.01208 0.01052 -0.00053 126 3S -0.00046 -0.01692 -0.01692 -0.01692 0.00094 127 3PX 0.03941 -0.02821 -0.03009 -0.03009 -0.00199 128 3PY 0.03941 -0.03009 -0.02821 -0.03009 0.00059 129 3PZ 0.03941 -0.03009 -0.03009 -0.02821 0.00059 130 4S -0.01925 -0.00510 -0.00510 -0.00510 0.00052 131 4PX -0.00891 0.00557 -0.00676 -0.00676 -0.00043 132 4PY -0.00891 -0.00676 0.00557 -0.00676 0.00054 133 4PZ -0.00891 -0.00676 -0.00676 0.00557 0.00054 134 5XX 0.00070 0.00577 -0.00261 -0.00261 -0.00017 135 5YY 0.00070 -0.00261 0.00577 -0.00261 0.00006 136 5ZZ 0.00070 -0.00261 -0.00261 0.00577 0.00006 137 5XY 0.01251 -0.00348 -0.00348 -0.00882 -0.00011 138 5XZ 0.01251 -0.00348 -0.00882 -0.00348 -0.00011 139 5YZ 0.01251 -0.00882 -0.00348 -0.00348 -0.00024 11 12 13 14 15 11 4YY 0.00019 12 4ZZ 0.00012 0.00019 13 4XY -0.00001 0.00009 0.00044 14 4XZ 0.00009 -0.00001 0.00000 0.00044 15 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00044 16 2 H 1S -0.00191 -0.00191 -0.00335 -0.00335 0.00346 17 2S -0.00093 -0.00093 -0.00261 -0.00261 0.00238 18 3PX -0.00007 -0.00007 -0.00010 -0.00010 -0.00008 19 3PY 0.00005 0.00010 0.00011 -0.00005 -0.00012 20 3PZ 0.00010 0.00005 -0.00005 0.00011 -0.00012 21 3 H 1S 0.00020 -0.00191 -0.00335 0.00346 -0.00335 22 2S 0.00044 -0.00093 -0.00261 0.00238 -0.00261 23 3PX 0.00002 0.00010 0.00011 -0.00012 -0.00005 24 3PY -0.00007 -0.00007 -0.00010 -0.00008 -0.00010 25 3PZ 0.00002 0.00005 -0.00005 -0.00012 0.00011 26 4 H 1S -0.00191 0.00020 0.00346 -0.00335 -0.00335 27 2S -0.00093 0.00044 0.00238 -0.00261 -0.00261 28 3PX 0.00010 0.00002 -0.00012 0.00011 -0.00005 29 3PY 0.00005 0.00002 -0.00012 -0.00005 0.00011 30 3PZ -0.00007 -0.00007 -0.00008 -0.00010 -0.00010 31 5 C 1S -0.00016 -0.00003 -0.00034 0.00024 0.00024 32 2S 0.00026 0.00007 0.00046 -0.00052 -0.00052 33 2PX 0.00084 -0.00050 0.00126 -0.00106 -0.00103 34 2PY 0.00071 -0.00050 0.00126 -0.00103 -0.00106 35 2PZ -0.00005 0.00074 -0.00060 0.00009 0.00009 36 3S 0.00017 0.00033 0.00126 -0.00132 -0.00132 37 3PX 0.00023 -0.00019 0.00070 -0.00097 -0.00050 38 3PY 0.00038 -0.00019 0.00070 -0.00050 -0.00097 39 3PZ 0.00003 0.00024 -0.00044 0.00030 0.00030 40 4XX 0.00002 -0.00001 0.00001 0.00003 0.00005 41 4YY -0.00001 -0.00001 0.00001 0.00005 0.00003 42 4ZZ -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 43 4XY 0.00001 -0.00004 0.00007 0.00007 0.00007 44 4XZ -0.00005 0.00001 -0.00007 0.00006 0.00003 45 4YZ -0.00003 0.00001 -0.00007 0.00003 0.00006 46 6 H 1S 0.00004 0.00032 -0.00012 -0.00026 -0.00015 47 2S -0.00006 0.00028 -0.00026 -0.00037 0.00005 48 3PX 0.00001 0.00000 0.00002 -0.00003 -0.00002 49 3PY 0.00001 -0.00003 0.00002 -0.00001 -0.00001 50 3PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00045 0.00009 -0.00047 0.00071 0.00071 52 2S -0.00036 0.00005 -0.00031 0.00084 0.00084 53 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 54 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 55 3PZ -0.00001 0.00002 -0.00002 0.00002 0.00002 56 8 H 1S 0.00007 0.00032 -0.00012 -0.00015 -0.00026 57 2S -0.00007 0.00028 -0.00026 0.00005 -0.00037 58 3PX 0.00002 -0.00003 0.00002 -0.00001 -0.00001 59 3PY 0.00002 0.00000 0.00002 -0.00002 -0.00003 60 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S -0.00003 -0.00016 0.00024 -0.00034 0.00024 62 2S 0.00007 0.00026 -0.00052 0.00046 -0.00052 63 2PX -0.00050 0.00084 -0.00106 0.00126 -0.00103 64 2PY 0.00074 -0.00005 0.00009 -0.00060 0.00009 65 2PZ -0.00050 0.00071 -0.00103 0.00126 -0.00106 66 3S 0.00033 0.00017 -0.00132 0.00126 -0.00132 67 3PX -0.00019 0.00023 -0.00097 0.00070 -0.00050 68 3PY 0.00024 0.00003 0.00030 -0.00044 0.00030 69 3PZ -0.00019 0.00038 -0.00050 0.00070 -0.00097 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00005 71 4YY -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 72 4ZZ -0.00001 -0.00001 0.00005 0.00001 0.00003 73 4XY 0.00001 -0.00005 0.00006 -0.00007 0.00003 74 4XZ -0.00004 0.00001 0.00007 0.00007 0.00007 75 4YZ 0.00001 -0.00003 0.00003 -0.00007 0.00006 76 10 H 1S 0.00032 0.00007 -0.00015 -0.00012 -0.00026 77 2S 0.00028 -0.00007 0.00005 -0.00026 -0.00037 78 3PX -0.00003 0.00002 -0.00001 0.00002 -0.00001 79 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 80 3PZ 0.00000 0.00002 -0.00002 0.00002 -0.00003 81 11 H 1S 0.00009 -0.00045 0.00071 -0.00047 0.00071 82 2S 0.00005 -0.00036 0.00084 -0.00031 0.00084 83 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 84 3PY 0.00002 -0.00001 0.00002 -0.00002 0.00002 85 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 86 12 H 1S 0.00032 0.00004 -0.00026 -0.00012 -0.00015 87 2S 0.00028 -0.00006 -0.00037 -0.00026 0.00005 88 3PX 0.00000 0.00001 -0.00003 0.00002 -0.00002 89 3PY 0.00000 0.00000 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00001 -0.00001 0.00002 -0.00001 91 13 C 1S -0.00016 -0.00016 0.00024 0.00024 -0.00034 92 2S 0.00026 0.00026 -0.00052 -0.00052 0.00046 93 2PX -0.00005 -0.00005 0.00009 0.00009 -0.00060 94 2PY 0.00071 0.00084 -0.00106 -0.00103 0.00126 95 2PZ 0.00084 0.00071 -0.00103 -0.00106 0.00126 96 3S 0.00017 0.00017 -0.00132 -0.00132 0.00126 97 3PX 0.00003 0.00003 0.00030 0.00030 -0.00044 98 3PY 0.00038 0.00023 -0.00097 -0.00050 0.00070 99 3PZ 0.00023 0.00038 -0.00050 -0.00097 0.00070 100 4XX -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 101 4YY -0.00001 0.00002 0.00003 0.00005 0.00001 102 4ZZ 0.00002 -0.00001 0.00005 0.00003 0.00001 103 4XY -0.00003 -0.00005 0.00006 0.00003 -0.00007 104 4XZ -0.00005 -0.00003 0.00003 0.00006 -0.00007 105 4YZ 0.00001 0.00001 0.00007 0.00007 0.00007 106 14 H 1S 0.00007 0.00004 -0.00026 -0.00015 -0.00012 107 2S -0.00007 -0.00006 -0.00037 0.00005 -0.00026 108 3PX -0.00001 0.00000 0.00001 0.00001 -0.00002 109 3PY 0.00002 0.00001 -0.00003 -0.00002 0.00002 110 3PZ 0.00002 0.00001 -0.00001 -0.00001 0.00002 111 15 H 1S -0.00045 -0.00045 0.00071 0.00071 -0.00047 112 2S -0.00036 -0.00036 0.00084 0.00084 -0.00031 113 3PX -0.00001 -0.00001 0.00002 0.00002 -0.00002 114 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 116 16 H 1S 0.00004 0.00007 -0.00015 -0.00026 -0.00012 117 2S -0.00006 -0.00007 0.00005 -0.00037 -0.00026 118 3PX 0.00000 -0.00001 0.00001 0.00001 -0.00002 119 3PY 0.00001 0.00002 -0.00001 -0.00001 0.00002 120 3PZ 0.00001 0.00002 -0.00002 -0.00003 0.00002 121 17 P 1S 0.00007 0.00007 0.00037 0.00037 0.00037 122 2S -0.00048 -0.00048 -0.00205 -0.00205 -0.00205 123 2PX -0.00053 -0.00053 -0.00087 -0.00087 -0.00183 124 2PY 0.00095 -0.00053 -0.00087 -0.00183 -0.00087 125 2PZ -0.00053 0.00095 -0.00183 -0.00087 -0.00087 126 3S 0.00094 0.00094 0.00464 0.00464 0.00464 127 3PX 0.00059 0.00059 0.00195 0.00195 0.00423 128 3PY -0.00199 0.00059 0.00195 0.00423 0.00195 129 3PZ 0.00059 -0.00199 0.00423 0.00195 0.00195 130 4S 0.00052 0.00052 0.00138 0.00138 0.00138 131 4PX 0.00054 0.00054 0.00072 0.00072 -0.00022 132 4PY -0.00043 0.00054 0.00072 -0.00022 0.00072 133 4PZ 0.00054 -0.00043 -0.00022 0.00072 0.00072 134 5XX 0.00006 0.00006 0.00013 0.00013 -0.00040 135 5YY -0.00017 0.00006 0.00013 -0.00040 0.00013 136 5ZZ 0.00006 -0.00017 -0.00040 0.00013 0.00013 137 5XY -0.00011 -0.00024 0.00104 0.00009 0.00009 138 5XZ -0.00024 -0.00011 0.00009 0.00104 0.00009 139 5YZ -0.00011 -0.00011 0.00009 0.00009 0.00104 16 17 18 19 20 16 2 H 1S 0.10456 17 2S 0.06786 0.04773 18 3PX 0.00207 0.00118 0.00013 19 3PY -0.00270 -0.00143 -0.00005 0.00014 20 3PZ -0.00270 -0.00143 -0.00005 0.00008 0.00014 21 3 H 1S -0.00876 -0.01308 0.00175 -0.00146 0.00122 22 2S -0.01308 -0.01102 0.00093 -0.00056 0.00134 23 3PX -0.00146 -0.00056 -0.00005 0.00012 0.00003 24 3PY 0.00175 0.00093 0.00013 -0.00005 -0.00004 25 3PZ 0.00122 0.00134 -0.00004 0.00003 0.00000 26 4 H 1S -0.00876 -0.01308 0.00175 0.00122 -0.00146 27 2S -0.01308 -0.01102 0.00093 0.00134 -0.00056 28 3PX -0.00146 -0.00056 -0.00005 0.00003 0.00012 29 3PY 0.00122 0.00134 -0.00004 0.00000 0.00003 30 3PZ 0.00175 0.00093 0.00013 -0.00004 -0.00005 31 5 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 32 2S -0.00166 0.00052 0.00005 0.00012 0.00009 33 2PX -0.00191 -0.00537 0.00020 0.00041 0.00016 34 2PY -0.00443 -0.00164 -0.00002 0.00025 0.00014 35 2PZ 0.00060 0.00076 -0.00026 -0.00014 0.00002 36 3S -0.00823 -0.00451 0.00017 0.00065 0.00002 37 3PX 0.00247 -0.00034 0.00017 0.00025 -0.00010 38 3PY -0.00733 -0.00444 0.00006 0.00028 0.00021 39 3PZ 0.00175 0.00142 -0.00017 -0.00020 0.00006 40 4XX 0.00004 -0.00006 -0.00001 -0.00001 0.00000 41 4YY 0.00007 -0.00007 -0.00002 -0.00002 -0.00001 42 4ZZ 0.00032 0.00028 0.00003 0.00000 0.00000 43 4XY -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 44 4XZ 0.00015 -0.00005 -0.00001 -0.00002 -0.00001 45 4YZ 0.00026 0.00037 -0.00001 -0.00003 -0.00001 46 6 H 1S -0.00046 0.00279 -0.00011 -0.00004 0.00004 47 2S 0.00279 0.00433 0.00002 -0.00004 -0.00006 48 3PX 0.00004 0.00004 0.00000 0.00000 0.00000 49 3PY 0.00011 -0.00002 0.00000 0.00000 0.00000 50 3PZ 0.00004 -0.00006 0.00000 0.00000 0.00000 51 7 H 1S 0.00136 0.00199 -0.00004 -0.00023 -0.00013 52 2S 0.00037 0.00033 -0.00018 -0.00027 -0.00014 53 3PX -0.00005 -0.00002 0.00001 0.00001 0.00001 54 3PY 0.00003 0.00013 0.00001 0.00000 0.00000 55 3PZ -0.00002 0.00003 -0.00001 -0.00001 0.00000 56 8 H 1S 0.00025 -0.00110 0.00004 0.00007 0.00007 57 2S -0.00110 -0.00203 0.00009 0.00007 0.00009 58 3PX -0.00004 -0.00009 0.00000 0.00000 0.00000 59 3PY -0.00007 -0.00007 0.00000 0.00000 0.00001 60 3PZ 0.00007 0.00009 0.00000 -0.00001 0.00000 61 9 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 62 2S -0.00166 0.00052 0.00005 0.00009 0.00012 63 2PX -0.00191 -0.00537 0.00020 0.00016 0.00041 64 2PY 0.00060 0.00076 -0.00026 0.00002 -0.00014 65 2PZ -0.00443 -0.00164 -0.00002 0.00014 0.00025 66 3S -0.00823 -0.00451 0.00017 0.00002 0.00065 67 3PX 0.00247 -0.00034 0.00017 -0.00010 0.00025 68 3PY 0.00175 0.00142 -0.00017 0.00006 -0.00020 69 3PZ -0.00733 -0.00444 0.00006 0.00021 0.00028 70 4XX 0.00004 -0.00006 -0.00001 0.00000 -0.00001 71 4YY 0.00032 0.00028 0.00003 0.00000 0.00000 72 4ZZ 0.00007 -0.00007 -0.00002 -0.00001 -0.00002 73 4XY 0.00015 -0.00005 -0.00001 -0.00001 -0.00002 74 4XZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 75 4YZ 0.00026 0.00037 -0.00001 -0.00001 -0.00003 76 10 H 1S 0.00025 -0.00110 0.00004 0.00007 0.00007 77 2S -0.00110 -0.00203 0.00009 0.00009 0.00007 78 3PX -0.00004 -0.00009 0.00000 0.00000 0.00000 79 3PY 0.00007 0.00009 0.00000 0.00000 -0.00001 80 3PZ -0.00007 -0.00007 0.00000 0.00001 0.00000 81 11 H 1S 0.00136 0.00199 -0.00004 -0.00013 -0.00023 82 2S 0.00037 0.00033 -0.00018 -0.00014 -0.00027 83 3PX -0.00005 -0.00002 0.00001 0.00001 0.00001 84 3PY -0.00002 0.00003 -0.00001 0.00000 -0.00001 85 3PZ 0.00003 0.00013 0.00001 0.00000 0.00000 86 12 H 1S -0.00046 0.00279 -0.00011 0.00004 -0.00004 87 2S 0.00279 0.00433 0.00002 -0.00006 -0.00004 88 3PX 0.00004 0.00004 0.00000 0.00000 0.00000 89 3PY 0.00004 -0.00006 0.00000 0.00000 0.00000 90 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 91 13 C 1S -0.00344 -0.00297 -0.00012 -0.00008 -0.00008 92 2S 0.00573 0.00552 0.00019 0.00013 0.00013 93 2PX -0.00373 -0.00561 -0.00033 -0.00011 -0.00011 94 2PY 0.01151 0.01552 0.00045 0.00032 0.00024 95 2PZ 0.01151 0.01552 0.00045 0.00024 0.00032 96 3S 0.02387 0.02004 0.00035 -0.00021 -0.00021 97 3PX -0.00774 -0.00668 -0.00022 0.00008 0.00008 98 3PY 0.00997 0.01092 0.00028 -0.00005 0.00013 99 3PZ 0.00997 0.01092 0.00028 0.00013 -0.00005 100 4XX 0.00009 0.00005 0.00002 0.00000 0.00000 101 4YY -0.00045 -0.00036 -0.00001 0.00000 0.00000 102 4ZZ -0.00045 -0.00036 -0.00001 0.00000 0.00000 103 4XY -0.00071 -0.00084 -0.00002 -0.00001 -0.00001 104 4XZ -0.00071 -0.00084 -0.00002 -0.00001 -0.00001 105 4YZ -0.00047 -0.00031 -0.00002 0.00000 0.00000 106 14 H 1S 0.00136 0.00037 -0.00002 -0.00003 0.00005 107 2S 0.00199 0.00033 0.00003 -0.00013 0.00002 108 3PX -0.00013 -0.00014 0.00000 0.00000 -0.00001 109 3PY 0.00023 0.00027 0.00001 0.00000 0.00001 110 3PZ 0.00004 0.00018 0.00001 0.00001 0.00001 111 15 H 1S -0.00690 -0.00900 -0.00023 -0.00014 -0.00014 112 2S -0.00900 -0.00983 -0.00036 -0.00014 -0.00014 113 3PX -0.00023 -0.00036 -0.00002 -0.00001 -0.00001 114 3PY 0.00014 0.00014 0.00001 0.00001 0.00000 115 3PZ 0.00014 0.00014 0.00001 0.00000 0.00001 116 16 H 1S 0.00136 0.00037 -0.00002 0.00005 -0.00003 117 2S 0.00199 0.00033 0.00003 0.00002 -0.00013 118 3PX -0.00013 -0.00014 0.00000 -0.00001 0.00000 119 3PY 0.00004 0.00018 0.00001 0.00001 0.00001 120 3PZ 0.00023 0.00027 0.00001 0.00001 0.00000 121 17 P 1S -0.00154 -0.00240 -0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 0.00061 0.00018 0.00018 123 2PX 0.00464 0.00395 0.00048 0.00024 0.00024 124 2PY 0.00382 0.00959 0.00053 0.00036 0.00039 125 2PZ 0.00382 0.00959 0.00053 0.00039 0.00036 126 3S -0.01710 -0.01672 -0.00154 -0.00059 -0.00059 127 3PX -0.01141 -0.00934 -0.00120 -0.00067 -0.00067 128 3PY -0.01222 -0.02099 -0.00175 -0.00120 -0.00144 129 3PZ -0.01222 -0.02099 -0.00175 -0.00144 -0.00120 130 4S -0.01298 -0.00816 -0.00089 0.00023 0.00023 131 4PX -0.01980 -0.01348 -0.00040 0.00044 0.00044 132 4PY 0.00252 0.00120 -0.00048 0.00007 -0.00051 133 4PZ 0.00252 0.00120 -0.00048 -0.00051 0.00007 134 5XX -0.00643 -0.00400 0.00001 0.00015 0.00015 135 5YY 0.00388 0.00236 0.00004 0.00004 -0.00021 136 5ZZ 0.00388 0.00236 0.00004 -0.00021 0.00004 137 5XY -0.00402 -0.00526 -0.00017 -0.00007 -0.00029 138 5XZ -0.00402 -0.00526 -0.00017 -0.00029 -0.00007 139 5YZ 0.00659 0.00421 -0.00009 -0.00035 -0.00035 21 22 23 24 25 21 3 H 1S 0.10456 22 2S 0.06786 0.04773 23 3PX -0.00270 -0.00143 0.00014 24 3PY 0.00207 0.00118 -0.00005 0.00013 25 3PZ -0.00270 -0.00143 0.00008 -0.00005 0.00014 26 4 H 1S -0.00876 -0.01308 0.00122 0.00175 -0.00146 27 2S -0.01308 -0.01102 0.00134 0.00093 -0.00056 28 3PX 0.00122 0.00134 0.00000 -0.00004 0.00003 29 3PY -0.00146 -0.00056 0.00003 -0.00005 0.00012 30 3PZ 0.00175 0.00093 -0.00004 0.00013 -0.00005 31 5 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 32 2S -0.00166 0.00052 0.00012 0.00005 0.00009 33 2PX -0.00443 -0.00164 0.00025 -0.00002 0.00014 34 2PY -0.00191 -0.00537 0.00041 0.00020 0.00016 35 2PZ 0.00060 0.00076 -0.00014 -0.00026 0.00002 36 3S -0.00823 -0.00451 0.00065 0.00017 0.00002 37 3PX -0.00733 -0.00444 0.00028 0.00006 0.00021 38 3PY 0.00247 -0.00034 0.00025 0.00017 -0.00010 39 3PZ 0.00175 0.00142 -0.00020 -0.00017 0.00006 40 4XX 0.00007 -0.00007 -0.00002 -0.00002 -0.00001 41 4YY 0.00004 -0.00006 -0.00001 -0.00001 0.00000 42 4ZZ 0.00032 0.00028 0.00000 0.00003 0.00000 43 4XY -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 44 4XZ 0.00026 0.00037 -0.00003 -0.00001 -0.00001 45 4YZ 0.00015 -0.00005 -0.00002 -0.00001 -0.00001 46 6 H 1S 0.00025 -0.00110 0.00007 0.00004 0.00007 47 2S -0.00110 -0.00203 0.00007 0.00009 0.00009 48 3PX -0.00007 -0.00007 0.00000 0.00000 0.00001 49 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 50 3PZ 0.00007 0.00009 -0.00001 0.00000 0.00000 51 7 H 1S 0.00136 0.00199 -0.00023 -0.00004 -0.00013 52 2S 0.00037 0.00033 -0.00027 -0.00018 -0.00014 53 3PX 0.00003 0.00013 0.00000 0.00001 0.00000 54 3PY -0.00005 -0.00002 0.00001 0.00001 0.00001 55 3PZ -0.00002 0.00003 -0.00001 -0.00001 0.00000 56 8 H 1S -0.00046 0.00279 -0.00004 -0.00011 0.00004 57 2S 0.00279 0.00433 -0.00004 0.00002 -0.00006 58 3PX 0.00011 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 60 3PZ 0.00004 -0.00006 0.00000 0.00000 0.00000 61 9 C 1S -0.00344 -0.00297 -0.00008 -0.00012 -0.00008 62 2S 0.00573 0.00552 0.00013 0.00019 0.00013 63 2PX 0.01151 0.01552 0.00032 0.00045 0.00024 64 2PY -0.00373 -0.00561 -0.00011 -0.00033 -0.00011 65 2PZ 0.01151 0.01552 0.00024 0.00045 0.00032 66 3S 0.02387 0.02004 -0.00021 0.00035 -0.00021 67 3PX 0.00997 0.01092 -0.00005 0.00028 0.00013 68 3PY -0.00774 -0.00668 0.00008 -0.00022 0.00008 69 3PZ 0.00997 0.01092 0.00013 0.00028 -0.00005 70 4XX -0.00045 -0.00036 0.00000 -0.00001 0.00000 71 4YY 0.00009 0.00005 0.00000 0.00002 0.00000 72 4ZZ -0.00045 -0.00036 0.00000 -0.00001 0.00000 73 4XY -0.00071 -0.00084 -0.00001 -0.00002 -0.00001 74 4XZ -0.00047 -0.00031 0.00000 -0.00002 0.00000 75 4YZ -0.00071 -0.00084 -0.00001 -0.00002 -0.00001 76 10 H 1S 0.00136 0.00037 0.00005 -0.00002 -0.00003 77 2S 0.00199 0.00033 0.00002 0.00003 -0.00013 78 3PX 0.00004 0.00018 0.00001 0.00001 0.00001 79 3PY -0.00013 -0.00014 -0.00001 0.00000 0.00000 80 3PZ 0.00023 0.00027 0.00001 0.00001 0.00000 81 11 H 1S -0.00690 -0.00900 -0.00014 -0.00023 -0.00014 82 2S -0.00900 -0.00983 -0.00014 -0.00036 -0.00014 83 3PX 0.00014 0.00014 0.00001 0.00001 0.00000 84 3PY -0.00023 -0.00036 -0.00001 -0.00002 -0.00001 85 3PZ 0.00014 0.00014 0.00000 0.00001 0.00001 86 12 H 1S 0.00136 0.00037 -0.00003 -0.00002 0.00005 87 2S 0.00199 0.00033 -0.00013 0.00003 0.00002 88 3PX 0.00023 0.00027 0.00000 0.00001 0.00001 89 3PY -0.00013 -0.00014 0.00000 0.00000 -0.00001 90 3PZ 0.00004 0.00018 0.00001 0.00001 0.00001 91 13 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 92 2S -0.00166 0.00052 0.00009 0.00005 0.00012 93 2PX 0.00060 0.00076 0.00002 -0.00026 -0.00014 94 2PY -0.00191 -0.00537 0.00016 0.00020 0.00041 95 2PZ -0.00443 -0.00164 0.00014 -0.00002 0.00025 96 3S -0.00823 -0.00451 0.00002 0.00017 0.00065 97 3PX 0.00175 0.00142 0.00006 -0.00017 -0.00020 98 3PY 0.00247 -0.00034 -0.00010 0.00017 0.00025 99 3PZ -0.00733 -0.00444 0.00021 0.00006 0.00028 100 4XX 0.00032 0.00028 0.00000 0.00003 0.00000 101 4YY 0.00004 -0.00006 0.00000 -0.00001 -0.00001 102 4ZZ 0.00007 -0.00007 -0.00001 -0.00002 -0.00002 103 4XY 0.00015 -0.00005 -0.00001 -0.00001 -0.00002 104 4XZ 0.00026 0.00037 -0.00001 -0.00001 -0.00003 105 4YZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 106 14 H 1S -0.00046 0.00279 0.00004 -0.00011 -0.00004 107 2S 0.00279 0.00433 -0.00006 0.00002 -0.00004 108 3PX 0.00004 -0.00006 0.00000 0.00000 0.00000 109 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 110 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 111 15 H 1S 0.00136 0.00199 -0.00013 -0.00004 -0.00023 112 2S 0.00037 0.00033 -0.00014 -0.00018 -0.00027 113 3PX -0.00002 0.00003 0.00000 -0.00001 -0.00001 114 3PY -0.00005 -0.00002 0.00001 0.00001 0.00001 115 3PZ 0.00003 0.00013 0.00000 0.00001 0.00000 116 16 H 1S 0.00025 -0.00110 0.00007 0.00004 0.00007 117 2S -0.00110 -0.00203 0.00009 0.00009 0.00007 118 3PX 0.00007 0.00009 0.00000 0.00000 -0.00001 119 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 120 3PZ -0.00007 -0.00007 0.00001 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 -0.00014 0.00000 122 2S 0.00640 0.00891 0.00018 0.00061 0.00018 123 2PX 0.00382 0.00959 0.00036 0.00053 0.00039 124 2PY 0.00464 0.00395 0.00024 0.00048 0.00024 125 2PZ 0.00382 0.00959 0.00039 0.00053 0.00036 126 3S -0.01710 -0.01672 -0.00059 -0.00154 -0.00059 127 3PX -0.01222 -0.02099 -0.00120 -0.00175 -0.00144 128 3PY -0.01141 -0.00934 -0.00067 -0.00120 -0.00067 129 3PZ -0.01222 -0.02099 -0.00144 -0.00175 -0.00120 130 4S -0.01298 -0.00816 0.00023 -0.00089 0.00023 131 4PX 0.00252 0.00120 0.00007 -0.00048 -0.00051 132 4PY -0.01980 -0.01348 0.00044 -0.00040 0.00044 133 4PZ 0.00252 0.00120 -0.00051 -0.00048 0.00007 134 5XX 0.00388 0.00236 0.00004 0.00004 -0.00021 135 5YY -0.00643 -0.00400 0.00015 0.00001 0.00015 136 5ZZ 0.00388 0.00236 -0.00021 0.00004 0.00004 137 5XY -0.00402 -0.00526 -0.00007 -0.00017 -0.00029 138 5XZ 0.00659 0.00421 -0.00035 -0.00009 -0.00035 139 5YZ -0.00402 -0.00526 -0.00029 -0.00017 -0.00007 26 27 28 29 30 26 4 H 1S 0.10456 27 2S 0.06786 0.04773 28 3PX -0.00270 -0.00143 0.00014 29 3PY -0.00270 -0.00143 0.00008 0.00014 30 3PZ 0.00207 0.00118 -0.00005 -0.00005 0.00013 31 5 C 1S -0.00344 -0.00297 -0.00008 -0.00008 -0.00012 32 2S 0.00573 0.00552 0.00013 0.00013 0.00019 33 2PX 0.01151 0.01552 0.00032 0.00024 0.00045 34 2PY 0.01151 0.01552 0.00024 0.00032 0.00045 35 2PZ -0.00373 -0.00561 -0.00011 -0.00011 -0.00033 36 3S 0.02387 0.02004 -0.00021 -0.00021 0.00035 37 3PX 0.00997 0.01092 -0.00005 0.00013 0.00028 38 3PY 0.00997 0.01092 0.00013 -0.00005 0.00028 39 3PZ -0.00774 -0.00668 0.00008 0.00008 -0.00022 40 4XX -0.00045 -0.00036 0.00000 0.00000 -0.00001 41 4YY -0.00045 -0.00036 0.00000 0.00000 -0.00001 42 4ZZ 0.00009 0.00005 0.00000 0.00000 0.00002 43 4XY -0.00047 -0.00031 0.00000 0.00000 -0.00002 44 4XZ -0.00071 -0.00084 -0.00001 -0.00001 -0.00002 45 4YZ -0.00071 -0.00084 -0.00001 -0.00001 -0.00002 46 6 H 1S 0.00136 0.00037 -0.00003 0.00005 -0.00002 47 2S 0.00199 0.00033 -0.00013 0.00002 0.00003 48 3PX 0.00023 0.00027 0.00000 0.00001 0.00001 49 3PY 0.00004 0.00018 0.00001 0.00001 0.00001 50 3PZ -0.00013 -0.00014 0.00000 -0.00001 0.00000 51 7 H 1S -0.00690 -0.00900 -0.00014 -0.00014 -0.00023 52 2S -0.00900 -0.00983 -0.00014 -0.00014 -0.00036 53 3PX 0.00014 0.00014 0.00001 0.00000 0.00001 54 3PY 0.00014 0.00014 0.00000 0.00001 0.00001 55 3PZ -0.00023 -0.00036 -0.00001 -0.00001 -0.00002 56 8 H 1S 0.00136 0.00037 0.00005 -0.00003 -0.00002 57 2S 0.00199 0.00033 0.00002 -0.00013 0.00003 58 3PX 0.00004 0.00018 0.00001 0.00001 0.00001 59 3PY 0.00023 0.00027 0.00001 0.00000 0.00001 60 3PZ -0.00013 -0.00014 -0.00001 0.00000 0.00000 61 9 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 62 2S -0.00166 0.00052 0.00012 0.00009 0.00005 63 2PX -0.00443 -0.00164 0.00025 0.00014 -0.00002 64 2PY 0.00060 0.00076 -0.00014 0.00002 -0.00026 65 2PZ -0.00191 -0.00537 0.00041 0.00016 0.00020 66 3S -0.00823 -0.00451 0.00065 0.00002 0.00017 67 3PX -0.00733 -0.00444 0.00028 0.00021 0.00006 68 3PY 0.00175 0.00142 -0.00020 0.00006 -0.00017 69 3PZ 0.00247 -0.00034 0.00025 -0.00010 0.00017 70 4XX 0.00007 -0.00007 -0.00002 -0.00001 -0.00002 71 4YY 0.00032 0.00028 0.00000 0.00000 0.00003 72 4ZZ 0.00004 -0.00006 -0.00001 0.00000 -0.00001 73 4XY 0.00026 0.00037 -0.00003 -0.00001 -0.00001 74 4XZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 75 4YZ 0.00015 -0.00005 -0.00002 -0.00001 -0.00001 76 10 H 1S -0.00046 0.00279 -0.00004 0.00004 -0.00011 77 2S 0.00279 0.00433 -0.00004 -0.00006 0.00002 78 3PX 0.00011 -0.00002 0.00000 0.00000 0.00000 79 3PY 0.00004 -0.00006 0.00000 0.00000 0.00000 80 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 81 11 H 1S 0.00136 0.00199 -0.00023 -0.00013 -0.00004 82 2S 0.00037 0.00033 -0.00027 -0.00014 -0.00018 83 3PX 0.00003 0.00013 0.00000 0.00000 0.00001 84 3PY -0.00002 0.00003 -0.00001 0.00000 -0.00001 85 3PZ -0.00005 -0.00002 0.00001 0.00001 0.00001 86 12 H 1S 0.00025 -0.00110 0.00007 0.00007 0.00004 87 2S -0.00110 -0.00203 0.00007 0.00009 0.00009 88 3PX -0.00007 -0.00007 0.00000 0.00001 0.00000 89 3PY 0.00007 0.00009 -0.00001 0.00000 0.00000 90 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 91 13 C 1S 0.00120 -0.00058 -0.00002 -0.00002 -0.00002 92 2S -0.00166 0.00052 0.00009 0.00012 0.00005 93 2PX 0.00060 0.00076 0.00002 -0.00014 -0.00026 94 2PY -0.00443 -0.00164 0.00014 0.00025 -0.00002 95 2PZ -0.00191 -0.00537 0.00016 0.00041 0.00020 96 3S -0.00823 -0.00451 0.00002 0.00065 0.00017 97 3PX 0.00175 0.00142 0.00006 -0.00020 -0.00017 98 3PY -0.00733 -0.00444 0.00021 0.00028 0.00006 99 3PZ 0.00247 -0.00034 -0.00010 0.00025 0.00017 100 4XX 0.00032 0.00028 0.00000 0.00000 0.00003 101 4YY 0.00007 -0.00007 -0.00001 -0.00002 -0.00002 102 4ZZ 0.00004 -0.00006 0.00000 -0.00001 -0.00001 103 4XY 0.00026 0.00037 -0.00001 -0.00003 -0.00001 104 4XZ 0.00015 -0.00005 -0.00001 -0.00002 -0.00001 105 4YZ -0.00012 -0.00026 -0.00002 -0.00002 -0.00002 106 14 H 1S 0.00025 -0.00110 0.00007 0.00007 0.00004 107 2S -0.00110 -0.00203 0.00009 0.00007 0.00009 108 3PX 0.00007 0.00009 0.00000 -0.00001 0.00000 109 3PY -0.00007 -0.00007 0.00001 0.00000 0.00000 110 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 111 15 H 1S 0.00136 0.00199 -0.00013 -0.00023 -0.00004 112 2S 0.00037 0.00033 -0.00014 -0.00027 -0.00018 113 3PX -0.00002 0.00003 0.00000 -0.00001 -0.00001 114 3PY 0.00003 0.00013 0.00000 0.00000 0.00001 115 3PZ -0.00005 -0.00002 0.00001 0.00001 0.00001 116 16 H 1S -0.00046 0.00279 0.00004 -0.00004 -0.00011 117 2S 0.00279 0.00433 -0.00006 -0.00004 0.00002 118 3PX 0.00004 -0.00006 0.00000 0.00000 0.00000 119 3PY 0.00011 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 -0.00014 122 2S 0.00640 0.00891 0.00018 0.00018 0.00061 123 2PX 0.00382 0.00959 0.00036 0.00039 0.00053 124 2PY 0.00382 0.00959 0.00039 0.00036 0.00053 125 2PZ 0.00464 0.00395 0.00024 0.00024 0.00048 126 3S -0.01710 -0.01672 -0.00059 -0.00059 -0.00154 127 3PX -0.01222 -0.02099 -0.00120 -0.00144 -0.00175 128 3PY -0.01222 -0.02099 -0.00144 -0.00120 -0.00175 129 3PZ -0.01141 -0.00934 -0.00067 -0.00067 -0.00120 130 4S -0.01298 -0.00816 0.00023 0.00023 -0.00089 131 4PX 0.00252 0.00120 0.00007 -0.00051 -0.00048 132 4PY 0.00252 0.00120 -0.00051 0.00007 -0.00048 133 4PZ -0.01980 -0.01348 0.00044 0.00044 -0.00040 134 5XX 0.00388 0.00236 0.00004 -0.00021 0.00004 135 5YY 0.00388 0.00236 -0.00021 0.00004 0.00004 136 5ZZ -0.00643 -0.00400 0.00015 0.00015 0.00001 137 5XY 0.00659 0.00421 -0.00035 -0.00035 -0.00009 138 5XZ -0.00402 -0.00526 -0.00007 -0.00029 -0.00017 139 5YZ -0.00402 -0.00526 -0.00029 -0.00007 -0.00017 31 32 33 34 35 31 5 C 1S 1.02614 32 2S -0.02732 0.15066 33 2PX 0.00212 -0.00393 0.19926 34 2PY 0.00212 -0.00393 -0.00786 0.19926 35 2PZ -0.00212 0.00393 0.00786 0.00786 0.19926 36 3S -0.09457 0.14878 0.00540 0.00540 -0.00540 37 3PX -0.00348 0.00414 0.09420 -0.00519 0.00519 38 3PY -0.00348 0.00414 -0.00519 0.09420 0.00519 39 3PZ 0.00348 -0.00414 0.00519 0.00519 0.09420 40 4XX -0.00746 -0.00333 0.00245 -0.00052 0.00052 41 4YY -0.00746 -0.00333 -0.00052 0.00245 0.00052 42 4ZZ -0.00746 -0.00333 -0.00052 -0.00052 -0.00245 43 4XY -0.00021 0.00008 -0.00012 -0.00012 -0.00897 44 4XZ 0.00021 -0.00008 0.00012 -0.00897 -0.00012 45 4YZ 0.00021 -0.00008 -0.00897 0.00012 -0.00012 46 6 H 1S -0.02842 0.05449 -0.07584 0.07714 0.07584 47 2S -0.00689 0.01692 -0.05676 0.05184 0.05676 48 3PX -0.00171 0.00307 0.00096 0.00266 0.00267 49 3PY 0.00167 -0.00288 0.00229 0.00188 -0.00229 50 3PZ 0.00171 -0.00307 0.00267 -0.00266 0.00096 51 7 H 1S -0.02842 0.05449 -0.07584 -0.07584 -0.07714 52 2S -0.00689 0.01692 -0.05676 -0.05676 -0.05184 53 3PX -0.00171 0.00307 0.00096 -0.00267 -0.00266 54 3PY -0.00171 0.00307 -0.00267 0.00096 -0.00266 55 3PZ -0.00167 0.00288 -0.00229 -0.00229 0.00188 56 8 H 1S -0.02842 0.05449 0.07714 -0.07584 0.07584 57 2S -0.00689 0.01692 0.05184 -0.05676 0.05676 58 3PX 0.00167 -0.00288 0.00188 0.00229 -0.00229 59 3PY -0.00171 0.00307 0.00266 0.00096 0.00267 60 3PZ 0.00171 -0.00307 -0.00266 0.00267 0.00096 61 9 C 1S -0.00106 0.00244 -0.00054 0.00460 -0.00460 62 2S 0.00244 -0.00475 -0.00074 -0.00873 0.00873 63 2PX -0.00054 -0.00074 -0.00123 -0.00399 0.00399 64 2PY -0.00460 0.00873 0.00399 0.01412 -0.01917 65 2PZ 0.00460 -0.00873 -0.00399 -0.01917 0.01412 66 3S 0.00188 -0.00548 0.01593 -0.02450 0.02450 67 3PX -0.00128 0.00058 0.00447 -0.00700 0.00700 68 3PY -0.00155 0.00369 -0.00102 0.00503 -0.01930 69 3PZ 0.00155 -0.00369 0.00102 -0.01930 0.00503 70 4XX -0.00003 0.00007 -0.00074 -0.00050 0.00050 71 4YY -0.00016 0.00026 0.00005 0.00071 -0.00084 72 4ZZ -0.00016 0.00026 0.00005 0.00084 -0.00071 73 4XY -0.00024 0.00052 0.00009 0.00106 -0.00103 74 4XZ 0.00024 -0.00052 -0.00009 -0.00103 0.00106 75 4YZ 0.00034 -0.00046 -0.00060 -0.00126 0.00126 76 10 H 1S -0.00344 0.00573 0.00373 0.01151 -0.01151 77 2S -0.00297 0.00552 0.00561 0.01552 -0.01552 78 3PX 0.00012 -0.00019 -0.00033 -0.00045 0.00045 79 3PY -0.00008 0.00013 0.00011 0.00032 -0.00024 80 3PZ 0.00008 -0.00013 -0.00011 -0.00024 0.00032 81 11 H 1S 0.00120 -0.00166 -0.00060 -0.00191 0.00443 82 2S -0.00058 0.00052 -0.00076 -0.00537 0.00164 83 3PX 0.00002 -0.00009 0.00002 -0.00016 0.00014 84 3PY -0.00002 0.00005 0.00026 0.00020 0.00002 85 3PZ 0.00002 -0.00012 -0.00014 -0.00041 0.00025 86 12 H 1S 0.00120 -0.00166 -0.00060 -0.00443 0.00191 87 2S -0.00058 0.00052 -0.00076 -0.00164 0.00537 88 3PX 0.00002 -0.00009 0.00002 -0.00014 0.00016 89 3PY -0.00002 0.00012 0.00014 0.00025 -0.00041 90 3PZ 0.00002 -0.00005 -0.00026 0.00002 0.00020 91 13 C 1S -0.00106 0.00244 0.00460 -0.00054 -0.00460 92 2S 0.00244 -0.00475 -0.00873 -0.00074 0.00873 93 2PX -0.00460 0.00873 0.01412 0.00399 -0.01917 94 2PY -0.00054 -0.00074 -0.00399 -0.00123 0.00399 95 2PZ 0.00460 -0.00873 -0.01917 -0.00399 0.01412 96 3S 0.00188 -0.00548 -0.02450 0.01593 0.02450 97 3PX -0.00155 0.00369 0.00503 -0.00102 -0.01930 98 3PY -0.00128 0.00058 -0.00700 0.00447 0.00700 99 3PZ 0.00155 -0.00369 -0.01930 0.00102 0.00503 100 4XX -0.00016 0.00026 0.00071 0.00005 -0.00084 101 4YY -0.00003 0.00007 -0.00050 -0.00074 0.00050 102 4ZZ -0.00016 0.00026 0.00084 0.00005 -0.00071 103 4XY -0.00024 0.00052 0.00106 0.00009 -0.00103 104 4XZ 0.00034 -0.00046 -0.00126 -0.00060 0.00126 105 4YZ 0.00024 -0.00052 -0.00103 -0.00009 0.00106 106 14 H 1S 0.00120 -0.00166 -0.00443 -0.00060 0.00191 107 2S -0.00058 0.00052 -0.00164 -0.00076 0.00537 108 3PX -0.00002 0.00012 0.00025 0.00014 -0.00041 109 3PY 0.00002 -0.00009 -0.00014 0.00002 0.00016 110 3PZ 0.00002 -0.00005 0.00002 -0.00026 0.00020 111 15 H 1S 0.00120 -0.00166 -0.00191 -0.00060 0.00443 112 2S -0.00058 0.00052 -0.00537 -0.00076 0.00164 113 3PX -0.00002 0.00005 0.00020 0.00026 0.00002 114 3PY 0.00002 -0.00009 -0.00016 0.00002 0.00014 115 3PZ 0.00002 -0.00012 -0.00041 -0.00014 0.00025 116 16 H 1S -0.00344 0.00573 0.01151 0.00373 -0.01151 117 2S -0.00297 0.00552 0.01552 0.00561 -0.01552 118 3PX -0.00008 0.00013 0.00032 0.00011 -0.00024 119 3PY 0.00012 -0.00019 -0.00045 -0.00033 0.00045 120 3PZ 0.00008 -0.00013 -0.00024 -0.00011 0.00032 121 17 P 1S -0.00116 0.00189 0.00569 0.00569 -0.00569 122 2S 0.00526 -0.00865 -0.02525 -0.02525 0.02525 123 2PX -0.00738 0.01387 0.02025 0.02582 -0.02582 124 2PY -0.00738 0.01387 0.02582 0.02025 -0.02582 125 2PZ 0.00738 -0.01387 -0.02582 -0.02582 0.02025 126 3S -0.00816 0.01058 0.05562 0.05562 -0.05562 127 3PX 0.01656 -0.03292 -0.05508 -0.06519 0.06519 128 3PY 0.01656 -0.03292 -0.06519 -0.05508 0.06519 129 3PZ -0.01656 0.03292 0.06519 0.06519 -0.05508 130 4S 0.01575 -0.01571 0.01893 0.01893 -0.01893 131 4PX -0.00344 0.00354 0.01173 -0.02021 0.02021 132 4PY -0.00344 0.00354 -0.02021 0.01173 0.02021 133 4PZ 0.00344 -0.00354 0.02021 0.02021 0.01173 134 5XX -0.00038 0.00055 -0.01024 0.00417 -0.00417 135 5YY -0.00038 0.00055 0.00417 -0.01024 -0.00417 136 5ZZ -0.00038 0.00055 0.00417 0.00417 0.01024 137 5XY -0.00448 0.00856 0.00495 0.00495 -0.01766 138 5XZ 0.00448 -0.00856 -0.00495 -0.01766 0.00495 139 5YZ 0.00448 -0.00856 -0.01766 -0.00495 0.00495 36 37 38 39 40 36 3S 0.16352 37 3PX 0.01154 0.04641 38 3PY 0.01154 -0.00239 0.04641 39 3PZ -0.01154 0.00239 0.00239 0.04641 40 4XX -0.00287 0.00099 -0.00040 0.00040 0.00019 41 4YY -0.00287 -0.00040 0.00099 0.00040 0.00012 42 4ZZ -0.00287 -0.00040 -0.00040 -0.00099 0.00012 43 4XY 0.00045 -0.00015 -0.00015 -0.00420 -0.00001 44 4XZ -0.00045 0.00015 -0.00420 -0.00015 0.00001 45 4YZ -0.00045 -0.00420 0.00015 -0.00015 -0.00009 46 6 H 1S 0.05138 -0.03366 0.03968 0.03366 -0.00191 47 2S 0.01411 -0.02589 0.02571 0.02589 -0.00093 48 3PX 0.00315 0.00058 0.00138 0.00116 -0.00005 49 3PY -0.00267 0.00093 0.00071 -0.00093 0.00007 50 3PZ -0.00315 0.00116 -0.00138 0.00058 0.00010 51 7 H 1S 0.05138 -0.03366 -0.03366 -0.03968 -0.00191 52 2S 0.01411 -0.02589 -0.02589 -0.02571 -0.00093 53 3PX 0.00315 0.00058 -0.00116 -0.00138 -0.00005 54 3PY 0.00315 -0.00116 0.00058 -0.00138 -0.00010 55 3PZ 0.00267 -0.00093 -0.00093 0.00071 -0.00007 56 8 H 1S 0.05138 0.03968 -0.03366 0.03366 0.00020 57 2S 0.01411 0.02571 -0.02589 0.02589 0.00044 58 3PX -0.00267 0.00071 0.00093 -0.00093 0.00007 59 3PY 0.00315 0.00138 0.00058 0.00116 -0.00002 60 3PZ -0.00315 -0.00138 0.00116 0.00058 0.00002 61 9 C 1S 0.00188 -0.00128 0.00155 -0.00155 -0.00003 62 2S -0.00548 0.00058 -0.00369 0.00369 0.00007 63 2PX 0.01593 0.00447 0.00102 -0.00102 -0.00074 64 2PY 0.02450 0.00700 0.00503 -0.01930 0.00050 65 2PZ -0.02450 -0.00700 -0.01930 0.00503 -0.00050 66 3S -0.00976 0.00624 -0.01096 0.01096 0.00033 67 3PX 0.00624 0.00426 -0.00230 0.00230 -0.00024 68 3PY 0.01096 0.00230 0.00092 -0.01343 0.00019 69 3PZ -0.01096 -0.00230 -0.01343 0.00092 -0.00019 70 4XX 0.00033 -0.00024 -0.00019 0.00019 -0.00001 71 4YY 0.00017 -0.00003 0.00038 -0.00023 -0.00001 72 4ZZ 0.00017 -0.00003 0.00023 -0.00038 -0.00001 73 4XY 0.00132 0.00030 0.00097 -0.00050 0.00001 74 4XZ -0.00132 -0.00030 -0.00050 0.00097 -0.00001 75 4YZ -0.00126 -0.00044 -0.00070 0.00070 0.00004 76 10 H 1S 0.02387 0.00774 0.00997 -0.00997 0.00009 77 2S 0.02004 0.00668 0.01092 -0.01092 0.00005 78 3PX -0.00035 -0.00022 -0.00028 0.00028 -0.00002 79 3PY -0.00021 -0.00008 -0.00005 -0.00013 0.00000 80 3PZ 0.00021 0.00008 -0.00013 -0.00005 0.00000 81 11 H 1S -0.00823 -0.00175 0.00247 0.00733 0.00032 82 2S -0.00451 -0.00142 -0.00034 0.00444 0.00028 83 3PX -0.00002 0.00006 0.00010 0.00021 0.00000 84 3PY 0.00017 0.00017 0.00017 -0.00006 0.00003 85 3PZ -0.00065 -0.00020 -0.00025 0.00028 0.00000 86 12 H 1S -0.00823 -0.00175 -0.00733 -0.00247 0.00032 87 2S -0.00451 -0.00142 -0.00444 0.00034 0.00028 88 3PX -0.00002 0.00006 -0.00021 -0.00010 0.00000 89 3PY 0.00065 0.00020 0.00028 -0.00025 0.00000 90 3PZ -0.00017 -0.00017 -0.00006 0.00017 -0.00003 91 13 C 1S 0.00188 0.00155 -0.00128 -0.00155 -0.00016 92 2S -0.00548 -0.00369 0.00058 0.00369 0.00026 93 2PX 0.02450 0.00503 0.00700 -0.01930 -0.00071 94 2PY 0.01593 0.00102 0.00447 -0.00102 0.00005 95 2PZ -0.02450 -0.01930 -0.00700 0.00503 0.00084 96 3S -0.00976 -0.01096 0.00624 0.01096 0.00017 97 3PX 0.01096 0.00092 0.00230 -0.01343 -0.00038 98 3PY 0.00624 -0.00230 0.00426 0.00230 -0.00003 99 3PZ -0.01096 -0.01343 -0.00230 0.00092 0.00023 100 4XX 0.00017 0.00038 -0.00003 -0.00023 -0.00001 101 4YY 0.00033 -0.00019 -0.00024 0.00019 -0.00001 102 4ZZ 0.00017 0.00023 -0.00003 -0.00038 0.00002 103 4XY 0.00132 0.00097 0.00030 -0.00050 -0.00003 104 4XZ -0.00126 -0.00070 -0.00044 0.00070 -0.00001 105 4YZ -0.00132 -0.00050 -0.00030 0.00097 0.00005 106 14 H 1S -0.00823 -0.00733 -0.00175 -0.00247 0.00007 107 2S -0.00451 -0.00444 -0.00142 0.00034 -0.00007 108 3PX 0.00065 0.00028 0.00020 -0.00025 -0.00002 109 3PY -0.00002 -0.00021 0.00006 -0.00010 0.00001 110 3PZ -0.00017 -0.00006 -0.00017 0.00017 0.00002 111 15 H 1S -0.00823 0.00247 -0.00175 0.00733 0.00004 112 2S -0.00451 -0.00034 -0.00142 0.00444 -0.00006 113 3PX 0.00017 0.00017 0.00017 -0.00006 -0.00001 114 3PY -0.00002 0.00010 0.00006 0.00021 0.00000 115 3PZ -0.00065 -0.00025 -0.00020 0.00028 0.00001 116 16 H 1S 0.02387 0.00997 0.00774 -0.00997 -0.00045 117 2S 0.02004 0.01092 0.00668 -0.01092 -0.00036 118 3PX -0.00021 -0.00005 -0.00008 -0.00013 0.00000 119 3PY -0.00035 -0.00028 -0.00022 0.00028 0.00001 120 3PZ 0.00021 -0.00013 0.00008 -0.00005 0.00000 121 17 P 1S 0.00178 0.00146 0.00146 -0.00146 0.00007 122 2S -0.00506 -0.00691 -0.00691 0.00691 -0.00048 123 2PX 0.01967 0.01052 0.01208 -0.01208 -0.00095 124 2PY 0.01967 0.01208 0.01052 -0.01208 0.00053 125 2PZ -0.01967 -0.01208 -0.01208 0.01052 -0.00053 126 3S -0.00046 0.01692 0.01692 -0.01692 0.00094 127 3PX -0.03941 -0.02821 -0.03009 0.03009 0.00199 128 3PY -0.03941 -0.03009 -0.02821 0.03009 -0.00059 129 3PZ 0.03941 0.03009 0.03009 -0.02821 0.00059 130 4S -0.01925 0.00510 0.00510 -0.00510 0.00052 131 4PX 0.00891 0.00557 -0.00676 0.00676 0.00043 132 4PY 0.00891 -0.00676 0.00557 0.00676 -0.00054 133 4PZ -0.00891 0.00676 0.00676 0.00557 0.00054 134 5XX 0.00070 -0.00577 0.00261 -0.00261 -0.00017 135 5YY 0.00070 0.00261 -0.00577 -0.00261 0.00006 136 5ZZ 0.00070 0.00261 0.00261 0.00577 0.00006 137 5XY 0.01251 0.00348 0.00348 -0.00882 -0.00011 138 5XZ -0.01251 -0.00348 -0.00882 0.00348 0.00011 139 5YZ -0.01251 -0.00882 -0.00348 0.00348 0.00024 41 42 43 44 45 41 4YY 0.00019 42 4ZZ 0.00012 0.00019 43 4XY -0.00001 0.00009 0.00044 44 4XZ -0.00009 0.00001 0.00000 0.00044 45 4YZ 0.00001 0.00001 0.00000 0.00000 0.00044 46 6 H 1S 0.00020 -0.00191 -0.00335 -0.00346 0.00335 47 2S 0.00044 -0.00093 -0.00261 -0.00238 0.00261 48 3PX -0.00002 -0.00010 -0.00011 -0.00012 -0.00005 49 3PY 0.00007 0.00007 0.00010 -0.00008 -0.00010 50 3PZ 0.00002 0.00005 -0.00005 0.00012 -0.00011 51 7 H 1S -0.00191 0.00020 0.00346 0.00335 0.00335 52 2S -0.00093 0.00044 0.00238 0.00261 0.00261 53 3PX -0.00010 -0.00002 0.00012 0.00011 -0.00005 54 3PY -0.00005 -0.00002 0.00012 -0.00005 0.00011 55 3PZ -0.00007 -0.00007 -0.00008 0.00010 0.00010 56 8 H 1S -0.00191 -0.00191 -0.00335 0.00335 -0.00346 57 2S -0.00093 -0.00093 -0.00261 0.00261 -0.00238 58 3PX 0.00007 0.00007 0.00010 -0.00010 -0.00008 59 3PY -0.00005 -0.00010 -0.00011 -0.00005 -0.00012 60 3PZ 0.00010 0.00005 -0.00005 -0.00011 0.00012 61 9 C 1S -0.00016 -0.00016 0.00024 -0.00024 0.00034 62 2S 0.00026 0.00026 -0.00052 0.00052 -0.00046 63 2PX 0.00005 0.00005 -0.00009 0.00009 -0.00060 64 2PY -0.00071 -0.00084 0.00106 -0.00103 0.00126 65 2PZ 0.00084 0.00071 -0.00103 0.00106 -0.00126 66 3S 0.00017 0.00017 -0.00132 0.00132 -0.00126 67 3PX -0.00003 -0.00003 -0.00030 0.00030 -0.00044 68 3PY -0.00038 -0.00023 0.00097 -0.00050 0.00070 69 3PZ 0.00023 0.00038 -0.00050 0.00097 -0.00070 70 4XX -0.00001 -0.00001 -0.00001 0.00001 0.00004 71 4YY -0.00001 0.00002 0.00003 -0.00005 -0.00001 72 4ZZ 0.00002 -0.00001 0.00005 -0.00003 -0.00001 73 4XY -0.00003 -0.00005 0.00006 -0.00003 0.00007 74 4XZ 0.00005 0.00003 -0.00003 0.00006 -0.00007 75 4YZ -0.00001 -0.00001 -0.00007 0.00007 0.00007 76 10 H 1S -0.00045 -0.00045 0.00071 -0.00071 0.00047 77 2S -0.00036 -0.00036 0.00084 -0.00084 0.00031 78 3PX 0.00001 0.00001 -0.00002 0.00002 -0.00002 79 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 80 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 81 11 H 1S 0.00004 0.00007 -0.00015 0.00026 0.00012 82 2S -0.00006 -0.00007 0.00005 0.00037 0.00026 83 3PX 0.00000 0.00001 -0.00001 0.00001 -0.00002 84 3PY -0.00001 -0.00002 0.00001 -0.00001 0.00002 85 3PZ 0.00001 0.00002 -0.00002 0.00003 -0.00002 86 12 H 1S 0.00007 0.00004 -0.00026 0.00015 0.00012 87 2S -0.00007 -0.00006 -0.00037 -0.00005 0.00026 88 3PX 0.00001 0.00000 -0.00001 0.00001 -0.00002 89 3PY -0.00002 -0.00001 0.00003 -0.00002 0.00002 90 3PZ 0.00002 0.00001 -0.00001 0.00001 -0.00002 91 13 C 1S -0.00003 -0.00016 0.00024 0.00034 -0.00024 92 2S 0.00007 0.00026 -0.00052 -0.00046 0.00052 93 2PX 0.00050 -0.00084 0.00106 0.00126 -0.00103 94 2PY -0.00074 0.00005 -0.00009 -0.00060 0.00009 95 2PZ -0.00050 0.00071 -0.00103 -0.00126 0.00106 96 3S 0.00033 0.00017 -0.00132 -0.00126 0.00132 97 3PX 0.00019 -0.00023 0.00097 0.00070 -0.00050 98 3PY -0.00024 -0.00003 -0.00030 -0.00044 0.00030 99 3PZ -0.00019 0.00038 -0.00050 -0.00070 0.00097 100 4XX -0.00001 0.00002 0.00003 -0.00001 -0.00005 101 4YY -0.00001 -0.00001 -0.00001 0.00004 0.00001 102 4ZZ -0.00001 -0.00001 0.00005 -0.00001 -0.00003 103 4XY 0.00001 -0.00005 0.00006 0.00007 -0.00003 104 4XZ 0.00004 -0.00001 -0.00007 0.00007 0.00007 105 4YZ -0.00001 0.00003 -0.00003 -0.00007 0.00006 106 14 H 1S 0.00032 0.00004 -0.00026 0.00012 0.00015 107 2S 0.00028 -0.00006 -0.00037 0.00026 -0.00005 108 3PX 0.00000 -0.00001 0.00003 0.00002 -0.00002 109 3PY 0.00000 0.00000 -0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00001 -0.00001 -0.00002 0.00001 111 15 H 1S 0.00032 0.00007 -0.00015 0.00012 0.00026 112 2S 0.00028 -0.00007 0.00005 0.00026 0.00037 113 3PX 0.00003 -0.00002 0.00001 0.00002 -0.00001 114 3PY 0.00000 0.00001 -0.00001 -0.00002 0.00001 115 3PZ 0.00000 0.00002 -0.00002 -0.00002 0.00003 116 16 H 1S 0.00009 -0.00045 0.00071 0.00047 -0.00071 117 2S 0.00005 -0.00036 0.00084 0.00031 -0.00084 118 3PX 0.00000 0.00000 0.00001 0.00000 -0.00001 119 3PY -0.00002 0.00001 -0.00002 -0.00002 0.00002 120 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 121 17 P 1S 0.00007 0.00007 0.00037 -0.00037 -0.00037 122 2S -0.00048 -0.00048 -0.00205 0.00205 0.00205 123 2PX 0.00053 0.00053 0.00087 -0.00087 -0.00183 124 2PY -0.00095 0.00053 0.00087 -0.00183 -0.00087 125 2PZ -0.00053 0.00095 -0.00183 0.00087 0.00087 126 3S 0.00094 0.00094 0.00464 -0.00464 -0.00464 127 3PX -0.00059 -0.00059 -0.00195 0.00195 0.00423 128 3PY 0.00199 -0.00059 -0.00195 0.00423 0.00195 129 3PZ 0.00059 -0.00199 0.00423 -0.00195 -0.00195 130 4S 0.00052 0.00052 0.00138 -0.00138 -0.00138 131 4PX -0.00054 -0.00054 -0.00072 0.00072 -0.00022 132 4PY 0.00043 -0.00054 -0.00072 -0.00022 0.00072 133 4PZ 0.00054 -0.00043 -0.00022 -0.00072 -0.00072 134 5XX 0.00006 0.00006 0.00013 -0.00013 0.00040 135 5YY -0.00017 0.00006 0.00013 0.00040 -0.00013 136 5ZZ 0.00006 -0.00017 -0.00040 -0.00013 -0.00013 137 5XY -0.00011 -0.00024 0.00104 -0.00009 -0.00009 138 5XZ 0.00024 0.00011 -0.00009 0.00104 0.00009 139 5YZ 0.00011 0.00011 -0.00009 0.00009 0.00104 46 47 48 49 50 46 6 H 1S 0.10456 47 2S 0.06786 0.04773 48 3PX 0.00270 0.00143 0.00014 49 3PY -0.00207 -0.00118 -0.00005 0.00013 50 3PZ -0.00270 -0.00143 -0.00008 0.00005 0.00014 51 7 H 1S -0.00876 -0.01308 -0.00122 -0.00175 -0.00146 52 2S -0.01308 -0.01102 -0.00134 -0.00093 -0.00056 53 3PX -0.00122 -0.00134 0.00000 -0.00004 -0.00003 54 3PY 0.00146 0.00056 0.00003 -0.00005 -0.00012 55 3PZ 0.00175 0.00093 0.00004 -0.00013 -0.00005 56 8 H 1S -0.00876 -0.01308 0.00146 -0.00175 0.00122 57 2S -0.01308 -0.01102 0.00056 -0.00093 0.00134 58 3PX -0.00175 -0.00093 -0.00005 0.00013 0.00004 59 3PY 0.00146 0.00056 0.00012 -0.00005 -0.00003 60 3PZ 0.00122 0.00134 -0.00003 0.00004 0.00000 61 9 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 62 2S -0.00166 0.00052 -0.00009 -0.00005 0.00012 63 2PX -0.00060 -0.00076 0.00002 -0.00026 0.00014 64 2PY 0.00191 0.00537 0.00016 0.00020 -0.00041 65 2PZ -0.00443 -0.00164 -0.00014 0.00002 0.00025 66 3S -0.00823 -0.00451 -0.00002 -0.00017 0.00065 67 3PX -0.00175 -0.00142 0.00006 -0.00017 0.00020 68 3PY -0.00247 0.00034 -0.00010 0.00017 -0.00025 69 3PZ -0.00733 -0.00444 -0.00021 -0.00006 0.00028 70 4XX 0.00032 0.00028 0.00000 -0.00003 0.00000 71 4YY 0.00004 -0.00006 0.00000 0.00001 -0.00001 72 4ZZ 0.00007 -0.00007 0.00001 0.00002 -0.00002 73 4XY 0.00015 -0.00005 0.00001 0.00001 -0.00002 74 4XZ -0.00026 -0.00037 -0.00001 -0.00001 0.00003 75 4YZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 76 10 H 1S 0.00136 0.00199 0.00013 0.00004 -0.00023 77 2S 0.00037 0.00033 0.00014 0.00018 -0.00027 78 3PX 0.00002 -0.00003 0.00000 -0.00001 0.00001 79 3PY 0.00005 0.00002 0.00001 0.00001 -0.00001 80 3PZ 0.00003 0.00013 0.00000 -0.00001 0.00000 81 11 H 1S 0.00025 -0.00110 -0.00007 -0.00004 0.00007 82 2S -0.00110 -0.00203 -0.00009 -0.00009 0.00007 83 3PX -0.00007 -0.00009 0.00000 0.00000 0.00001 84 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 85 3PZ -0.00007 -0.00007 -0.00001 0.00000 0.00000 86 12 H 1S -0.00046 0.00279 -0.00004 0.00011 -0.00004 87 2S 0.00279 0.00433 0.00006 -0.00002 -0.00004 88 3PX -0.00004 0.00006 0.00000 0.00000 0.00000 89 3PY -0.00004 -0.00004 0.00000 0.00000 0.00000 90 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 91 13 C 1S -0.00344 -0.00297 0.00008 0.00012 -0.00008 92 2S 0.00573 0.00552 -0.00013 -0.00019 0.00013 93 2PX -0.01151 -0.01552 0.00032 0.00045 -0.00024 94 2PY 0.00373 0.00561 -0.00011 -0.00033 0.00011 95 2PZ 0.01151 0.01552 -0.00024 -0.00045 0.00032 96 3S 0.02387 0.02004 0.00021 -0.00035 -0.00021 97 3PX -0.00997 -0.01092 -0.00005 0.00028 -0.00013 98 3PY 0.00774 0.00668 0.00008 -0.00022 -0.00008 99 3PZ 0.00997 0.01092 -0.00013 -0.00028 -0.00005 100 4XX -0.00045 -0.00036 0.00000 0.00001 0.00000 101 4YY 0.00009 0.00005 0.00000 -0.00002 0.00000 102 4ZZ -0.00045 -0.00036 0.00000 0.00001 0.00000 103 4XY -0.00071 -0.00084 0.00001 0.00002 -0.00001 104 4XZ 0.00047 0.00031 0.00000 -0.00002 0.00000 105 4YZ 0.00071 0.00084 -0.00001 -0.00002 0.00001 106 14 H 1S 0.00136 0.00037 0.00003 0.00002 0.00005 107 2S 0.00199 0.00033 0.00013 -0.00003 0.00002 108 3PX -0.00023 -0.00027 0.00000 0.00001 -0.00001 109 3PY 0.00013 0.00014 0.00000 0.00000 0.00001 110 3PZ 0.00004 0.00018 -0.00001 -0.00001 0.00001 111 15 H 1S 0.00136 0.00037 -0.00005 0.00002 -0.00003 112 2S 0.00199 0.00033 -0.00002 -0.00003 -0.00013 113 3PX -0.00004 -0.00018 0.00001 0.00001 -0.00001 114 3PY 0.00013 0.00014 -0.00001 0.00000 0.00000 115 3PZ 0.00023 0.00027 -0.00001 -0.00001 0.00000 116 16 H 1S -0.00690 -0.00900 0.00014 0.00023 -0.00014 117 2S -0.00900 -0.00983 0.00014 0.00036 -0.00014 118 3PX -0.00014 -0.00014 0.00001 0.00001 0.00000 119 3PY 0.00023 0.00036 -0.00001 -0.00002 0.00001 120 3PZ 0.00014 0.00014 0.00000 -0.00001 0.00001 121 17 P 1S -0.00154 -0.00240 0.00000 0.00014 0.00000 122 2S 0.00640 0.00891 -0.00018 -0.00061 0.00018 123 2PX -0.00382 -0.00959 0.00036 0.00053 -0.00039 124 2PY -0.00464 -0.00395 0.00024 0.00048 -0.00024 125 2PZ 0.00382 0.00959 -0.00039 -0.00053 0.00036 126 3S -0.01710 -0.01672 0.00059 0.00154 -0.00059 127 3PX 0.01222 0.02099 -0.00120 -0.00175 0.00144 128 3PY 0.01141 0.00934 -0.00067 -0.00120 0.00067 129 3PZ -0.01222 -0.02099 0.00144 0.00175 -0.00120 130 4S -0.01298 -0.00816 -0.00023 0.00089 0.00023 131 4PX -0.00252 -0.00120 0.00007 -0.00048 0.00051 132 4PY 0.01980 0.01348 0.00044 -0.00040 -0.00044 133 4PZ 0.00252 0.00120 0.00051 0.00048 0.00007 134 5XX 0.00388 0.00236 -0.00004 -0.00004 -0.00021 135 5YY -0.00643 -0.00400 -0.00015 -0.00001 0.00015 136 5ZZ 0.00388 0.00236 0.00021 -0.00004 0.00004 137 5XY -0.00402 -0.00526 0.00007 0.00017 -0.00029 138 5XZ -0.00659 -0.00421 -0.00035 -0.00009 0.00035 139 5YZ 0.00402 0.00526 -0.00029 -0.00017 0.00007 51 52 53 54 55 51 7 H 1S 0.10456 52 2S 0.06786 0.04773 53 3PX 0.00270 0.00143 0.00014 54 3PY 0.00270 0.00143 0.00008 0.00014 55 3PZ 0.00207 0.00118 0.00005 0.00005 0.00013 56 8 H 1S -0.00876 -0.01308 0.00146 -0.00122 0.00175 57 2S -0.01308 -0.01102 0.00056 -0.00134 0.00093 58 3PX -0.00175 -0.00093 -0.00005 -0.00004 -0.00013 59 3PY -0.00122 -0.00134 0.00003 0.00000 0.00004 60 3PZ -0.00146 -0.00056 -0.00012 -0.00003 -0.00005 61 9 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 62 2S -0.00166 0.00052 -0.00009 -0.00012 0.00005 63 2PX -0.00060 -0.00076 0.00002 -0.00014 0.00026 64 2PY 0.00443 0.00164 0.00014 0.00025 0.00002 65 2PZ -0.00191 -0.00537 -0.00016 -0.00041 0.00020 66 3S -0.00823 -0.00451 -0.00002 -0.00065 0.00017 67 3PX -0.00175 -0.00142 0.00006 -0.00020 0.00017 68 3PY 0.00733 0.00444 0.00021 0.00028 -0.00006 69 3PZ 0.00247 -0.00034 0.00010 -0.00025 0.00017 70 4XX 0.00032 0.00028 0.00000 0.00000 0.00003 71 4YY 0.00007 -0.00007 0.00001 0.00002 -0.00002 72 4ZZ 0.00004 -0.00006 0.00000 0.00001 -0.00001 73 4XY 0.00026 0.00037 0.00001 0.00003 -0.00001 74 4XZ -0.00015 0.00005 -0.00001 -0.00002 0.00001 75 4YZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 76 10 H 1S 0.00136 0.00199 0.00013 0.00023 -0.00004 77 2S 0.00037 0.00033 0.00014 0.00027 -0.00018 78 3PX 0.00002 -0.00003 0.00000 -0.00001 0.00001 79 3PY -0.00003 -0.00013 0.00000 0.00000 -0.00001 80 3PZ -0.00005 -0.00002 -0.00001 -0.00001 0.00001 81 11 H 1S -0.00046 0.00279 -0.00004 0.00004 -0.00011 82 2S 0.00279 0.00433 0.00006 0.00004 0.00002 83 3PX -0.00004 0.00006 0.00000 0.00000 0.00000 84 3PY -0.00011 0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 86 12 H 1S 0.00025 -0.00110 -0.00007 -0.00007 0.00004 87 2S -0.00110 -0.00203 -0.00009 -0.00007 0.00009 88 3PX -0.00007 -0.00009 0.00000 -0.00001 0.00000 89 3PY 0.00007 0.00007 0.00001 0.00000 0.00000 90 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 91 13 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 92 2S -0.00166 0.00052 -0.00012 -0.00009 0.00005 93 2PX 0.00443 0.00164 0.00025 0.00014 0.00002 94 2PY -0.00060 -0.00076 -0.00014 0.00002 0.00026 95 2PZ -0.00191 -0.00537 -0.00041 -0.00016 0.00020 96 3S -0.00823 -0.00451 -0.00065 -0.00002 0.00017 97 3PX 0.00733 0.00444 0.00028 0.00021 -0.00006 98 3PY -0.00175 -0.00142 -0.00020 0.00006 0.00017 99 3PZ 0.00247 -0.00034 -0.00025 0.00010 0.00017 100 4XX 0.00007 -0.00007 0.00002 0.00001 -0.00002 101 4YY 0.00032 0.00028 0.00000 0.00000 0.00003 102 4ZZ 0.00004 -0.00006 0.00001 0.00000 -0.00001 103 4XY 0.00026 0.00037 0.00003 0.00001 -0.00001 104 4XZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 105 4YZ -0.00015 0.00005 -0.00002 -0.00001 0.00001 106 14 H 1S 0.00025 -0.00110 -0.00007 -0.00007 0.00004 107 2S -0.00110 -0.00203 -0.00007 -0.00009 0.00009 108 3PX 0.00007 0.00007 0.00000 0.00001 0.00000 109 3PY -0.00007 -0.00009 -0.00001 0.00000 0.00000 110 3PZ -0.00004 -0.00009 0.00000 0.00000 0.00000 111 15 H 1S -0.00046 0.00279 0.00004 -0.00004 -0.00011 112 2S 0.00279 0.00433 0.00004 0.00006 0.00002 113 3PX -0.00011 0.00002 0.00000 0.00000 0.00000 114 3PY -0.00004 0.00006 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00004 0.00000 0.00000 0.00000 116 16 H 1S 0.00136 0.00199 0.00023 0.00013 -0.00004 117 2S 0.00037 0.00033 0.00027 0.00014 -0.00018 118 3PX -0.00003 -0.00013 0.00000 0.00000 -0.00001 119 3PY 0.00002 -0.00003 -0.00001 0.00000 0.00001 120 3PZ -0.00005 -0.00002 -0.00001 -0.00001 0.00001 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 -0.00014 122 2S 0.00640 0.00891 -0.00018 -0.00018 0.00061 123 2PX -0.00382 -0.00959 0.00036 0.00039 -0.00053 124 2PY -0.00382 -0.00959 0.00039 0.00036 -0.00053 125 2PZ 0.00464 0.00395 -0.00024 -0.00024 0.00048 126 3S -0.01710 -0.01672 0.00059 0.00059 -0.00154 127 3PX 0.01222 0.02099 -0.00120 -0.00144 0.00175 128 3PY 0.01222 0.02099 -0.00144 -0.00120 0.00175 129 3PZ -0.01141 -0.00934 0.00067 0.00067 -0.00120 130 4S -0.01298 -0.00816 -0.00023 -0.00023 -0.00089 131 4PX -0.00252 -0.00120 0.00007 -0.00051 0.00048 132 4PY -0.00252 -0.00120 -0.00051 0.00007 0.00048 133 4PZ -0.01980 -0.01348 -0.00044 -0.00044 -0.00040 134 5XX 0.00388 0.00236 -0.00004 0.00021 0.00004 135 5YY 0.00388 0.00236 0.00021 -0.00004 0.00004 136 5ZZ -0.00643 -0.00400 -0.00015 -0.00015 0.00001 137 5XY 0.00659 0.00421 0.00035 0.00035 -0.00009 138 5XZ 0.00402 0.00526 -0.00007 -0.00029 0.00017 139 5YZ 0.00402 0.00526 -0.00029 -0.00007 0.00017 56 57 58 59 60 56 8 H 1S 0.10456 57 2S 0.06786 0.04773 58 3PX -0.00207 -0.00118 0.00013 59 3PY 0.00270 0.00143 -0.00005 0.00014 60 3PZ -0.00270 -0.00143 0.00005 -0.00008 0.00014 61 9 C 1S -0.00344 -0.00297 0.00012 0.00008 -0.00008 62 2S 0.00573 0.00552 -0.00019 -0.00013 0.00013 63 2PX 0.00373 0.00561 -0.00033 -0.00011 0.00011 64 2PY -0.01151 -0.01552 0.00045 0.00032 -0.00024 65 2PZ 0.01151 0.01552 -0.00045 -0.00024 0.00032 66 3S 0.02387 0.02004 -0.00035 0.00021 -0.00021 67 3PX 0.00774 0.00668 -0.00022 0.00008 -0.00008 68 3PY -0.00997 -0.01092 0.00028 -0.00005 -0.00013 69 3PZ 0.00997 0.01092 -0.00028 -0.00013 -0.00005 70 4XX 0.00009 0.00005 -0.00002 0.00000 0.00000 71 4YY -0.00045 -0.00036 0.00001 0.00000 0.00000 72 4ZZ -0.00045 -0.00036 0.00001 0.00000 0.00000 73 4XY -0.00071 -0.00084 0.00002 0.00001 -0.00001 74 4XZ 0.00071 0.00084 -0.00002 -0.00001 0.00001 75 4YZ 0.00047 0.00031 -0.00002 0.00000 0.00000 76 10 H 1S -0.00690 -0.00900 0.00023 0.00014 -0.00014 77 2S -0.00900 -0.00983 0.00036 0.00014 -0.00014 78 3PX 0.00023 0.00036 -0.00002 -0.00001 0.00001 79 3PY -0.00014 -0.00014 0.00001 0.00001 0.00000 80 3PZ 0.00014 0.00014 -0.00001 0.00000 0.00001 81 11 H 1S 0.00136 0.00037 0.00002 -0.00005 -0.00003 82 2S 0.00199 0.00033 -0.00003 -0.00002 -0.00013 83 3PX 0.00013 0.00014 0.00000 -0.00001 0.00000 84 3PY -0.00004 -0.00018 0.00001 0.00001 -0.00001 85 3PZ 0.00023 0.00027 -0.00001 -0.00001 0.00000 86 12 H 1S 0.00136 0.00037 0.00002 0.00003 0.00005 87 2S 0.00199 0.00033 -0.00003 0.00013 0.00002 88 3PX 0.00013 0.00014 0.00000 0.00000 0.00001 89 3PY -0.00023 -0.00027 0.00001 0.00000 -0.00001 90 3PZ 0.00004 0.00018 -0.00001 -0.00001 0.00001 91 13 C 1S 0.00120 -0.00058 0.00002 0.00002 -0.00002 92 2S -0.00166 0.00052 -0.00005 -0.00009 0.00012 93 2PX 0.00191 0.00537 0.00020 0.00016 -0.00041 94 2PY -0.00060 -0.00076 -0.00026 0.00002 0.00014 95 2PZ -0.00443 -0.00164 0.00002 -0.00014 0.00025 96 3S -0.00823 -0.00451 -0.00017 -0.00002 0.00065 97 3PX -0.00247 0.00034 0.00017 -0.00010 -0.00025 98 3PY -0.00175 -0.00142 -0.00017 0.00006 0.00020 99 3PZ -0.00733 -0.00444 -0.00006 -0.00021 0.00028 100 4XX 0.00004 -0.00006 0.00001 0.00000 -0.00001 101 4YY 0.00032 0.00028 -0.00003 0.00000 0.00000 102 4ZZ 0.00007 -0.00007 0.00002 0.00001 -0.00002 103 4XY 0.00015 -0.00005 0.00001 0.00001 -0.00002 104 4XZ 0.00012 0.00026 -0.00002 -0.00002 0.00002 105 4YZ -0.00026 -0.00037 -0.00001 -0.00001 0.00003 106 14 H 1S -0.00046 0.00279 0.00011 -0.00004 -0.00004 107 2S 0.00279 0.00433 -0.00002 0.00006 -0.00004 108 3PX -0.00004 -0.00004 0.00000 0.00000 0.00000 109 3PY -0.00004 0.00006 0.00000 0.00000 0.00000 110 3PZ 0.00011 -0.00002 0.00000 0.00000 0.00000 111 15 H 1S 0.00025 -0.00110 -0.00004 -0.00007 0.00007 112 2S -0.00110 -0.00203 -0.00009 -0.00009 0.00007 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY -0.00007 -0.00009 0.00000 0.00000 0.00001 115 3PZ -0.00007 -0.00007 0.00000 -0.00001 0.00000 116 16 H 1S 0.00136 0.00199 0.00004 0.00013 -0.00023 117 2S 0.00037 0.00033 0.00018 0.00014 -0.00027 118 3PX 0.00005 0.00002 0.00001 0.00001 -0.00001 119 3PY 0.00002 -0.00003 -0.00001 0.00000 0.00001 120 3PZ 0.00003 0.00013 -0.00001 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 -0.00061 -0.00018 0.00018 123 2PX -0.00464 -0.00395 0.00048 0.00024 -0.00024 124 2PY -0.00382 -0.00959 0.00053 0.00036 -0.00039 125 2PZ 0.00382 0.00959 -0.00053 -0.00039 0.00036 126 3S -0.01710 -0.01672 0.00154 0.00059 -0.00059 127 3PX 0.01141 0.00934 -0.00120 -0.00067 0.00067 128 3PY 0.01222 0.02099 -0.00175 -0.00120 0.00144 129 3PZ -0.01222 -0.02099 0.00175 0.00144 -0.00120 130 4S -0.01298 -0.00816 0.00089 -0.00023 0.00023 131 4PX 0.01980 0.01348 -0.00040 0.00044 -0.00044 132 4PY -0.00252 -0.00120 -0.00048 0.00007 0.00051 133 4PZ 0.00252 0.00120 0.00048 0.00051 0.00007 134 5XX -0.00643 -0.00400 -0.00001 -0.00015 0.00015 135 5YY 0.00388 0.00236 -0.00004 -0.00004 -0.00021 136 5ZZ 0.00388 0.00236 -0.00004 0.00021 0.00004 137 5XY -0.00402 -0.00526 0.00017 0.00007 -0.00029 138 5XZ 0.00402 0.00526 -0.00017 -0.00029 0.00007 139 5YZ -0.00659 -0.00421 -0.00009 -0.00035 0.00035 61 62 63 64 65 61 9 C 1S 1.02614 62 2S -0.02732 0.15066 63 2PX 0.00212 -0.00393 0.19926 64 2PY -0.00212 0.00393 0.00786 0.19926 65 2PZ 0.00212 -0.00393 -0.00786 0.00786 0.19926 66 3S -0.09457 0.14878 0.00540 -0.00540 0.00540 67 3PX -0.00348 0.00414 0.09420 0.00519 -0.00519 68 3PY 0.00348 -0.00414 0.00519 0.09420 0.00519 69 3PZ -0.00348 0.00414 -0.00519 0.00519 0.09420 70 4XX -0.00746 -0.00333 0.00245 0.00052 -0.00052 71 4YY -0.00746 -0.00333 -0.00052 -0.00245 -0.00052 72 4ZZ -0.00746 -0.00333 -0.00052 0.00052 0.00245 73 4XY 0.00021 -0.00008 0.00012 -0.00012 -0.00897 74 4XZ -0.00021 0.00008 -0.00012 -0.00897 -0.00012 75 4YZ 0.00021 -0.00008 -0.00897 -0.00012 0.00012 76 10 H 1S -0.02842 0.05449 0.07714 0.07584 -0.07584 77 2S -0.00689 0.01692 0.05184 0.05676 -0.05676 78 3PX 0.00167 -0.00288 0.00188 -0.00229 0.00229 79 3PY 0.00171 -0.00307 -0.00266 0.00096 0.00267 80 3PZ -0.00171 0.00307 0.00266 0.00267 0.00096 81 11 H 1S -0.02842 0.05449 -0.07584 -0.07714 -0.07584 82 2S -0.00689 0.01692 -0.05676 -0.05184 -0.05676 83 3PX -0.00171 0.00307 0.00096 -0.00266 -0.00267 84 3PY -0.00167 0.00288 -0.00229 0.00188 -0.00229 85 3PZ -0.00171 0.00307 -0.00267 -0.00266 0.00096 86 12 H 1S -0.02842 0.05449 -0.07584 0.07584 0.07714 87 2S -0.00689 0.01692 -0.05676 0.05676 0.05184 88 3PX -0.00171 0.00307 0.00096 0.00267 0.00266 89 3PY 0.00171 -0.00307 0.00267 0.00096 -0.00266 90 3PZ 0.00167 -0.00288 0.00229 -0.00229 0.00188 91 13 C 1S -0.00106 0.00244 0.00460 -0.00460 -0.00054 92 2S 0.00244 -0.00475 -0.00873 0.00873 -0.00074 93 2PX -0.00460 0.00873 0.01412 -0.01917 0.00399 94 2PY 0.00460 -0.00873 -0.01917 0.01412 -0.00399 95 2PZ -0.00054 -0.00074 -0.00399 0.00399 -0.00123 96 3S 0.00188 -0.00548 -0.02450 0.02450 0.01593 97 3PX -0.00155 0.00369 0.00503 -0.01930 -0.00102 98 3PY 0.00155 -0.00369 -0.01930 0.00503 0.00102 99 3PZ -0.00128 0.00058 -0.00700 0.00700 0.00447 100 4XX -0.00016 0.00026 0.00071 -0.00084 0.00005 101 4YY -0.00016 0.00026 0.00084 -0.00071 0.00005 102 4ZZ -0.00003 0.00007 -0.00050 0.00050 -0.00074 103 4XY 0.00034 -0.00046 -0.00126 0.00126 -0.00060 104 4XZ -0.00024 0.00052 0.00106 -0.00103 0.00009 105 4YZ 0.00024 -0.00052 -0.00103 0.00106 -0.00009 106 14 H 1S -0.00344 0.00573 0.01151 -0.01151 0.00373 107 2S -0.00297 0.00552 0.01552 -0.01552 0.00561 108 3PX -0.00008 0.00013 0.00032 -0.00024 0.00011 109 3PY 0.00008 -0.00013 -0.00024 0.00032 -0.00011 110 3PZ 0.00012 -0.00019 -0.00045 0.00045 -0.00033 111 15 H 1S 0.00120 -0.00166 -0.00191 0.00443 -0.00060 112 2S -0.00058 0.00052 -0.00537 0.00164 -0.00076 113 3PX -0.00002 0.00005 0.00020 0.00002 0.00026 114 3PY 0.00002 -0.00012 -0.00041 0.00025 -0.00014 115 3PZ 0.00002 -0.00009 -0.00016 0.00014 0.00002 116 16 H 1S 0.00120 -0.00166 -0.00443 0.00191 -0.00060 117 2S -0.00058 0.00052 -0.00164 0.00537 -0.00076 118 3PX -0.00002 0.00012 0.00025 -0.00041 0.00014 119 3PY 0.00002 -0.00005 0.00002 0.00020 -0.00026 120 3PZ 0.00002 -0.00009 -0.00014 0.00016 0.00002 121 17 P 1S -0.00116 0.00189 0.00569 -0.00569 0.00569 122 2S 0.00526 -0.00865 -0.02525 0.02525 -0.02525 123 2PX -0.00738 0.01387 0.02025 -0.02582 0.02582 124 2PY 0.00738 -0.01387 -0.02582 0.02025 -0.02582 125 2PZ -0.00738 0.01387 0.02582 -0.02582 0.02025 126 3S -0.00816 0.01058 0.05562 -0.05562 0.05562 127 3PX 0.01656 -0.03292 -0.05508 0.06519 -0.06519 128 3PY -0.01656 0.03292 0.06519 -0.05508 0.06519 129 3PZ 0.01656 -0.03292 -0.06519 0.06519 -0.05508 130 4S 0.01575 -0.01571 0.01893 -0.01893 0.01893 131 4PX -0.00344 0.00354 0.01173 0.02021 -0.02021 132 4PY 0.00344 -0.00354 0.02021 0.01173 0.02021 133 4PZ -0.00344 0.00354 -0.02021 0.02021 0.01173 134 5XX -0.00038 0.00055 -0.01024 -0.00417 0.00417 135 5YY -0.00038 0.00055 0.00417 0.01024 0.00417 136 5ZZ -0.00038 0.00055 0.00417 -0.00417 -0.01024 137 5XY 0.00448 -0.00856 -0.00495 0.00495 -0.01766 138 5XZ -0.00448 0.00856 0.00495 -0.01766 0.00495 139 5YZ 0.00448 -0.00856 -0.01766 0.00495 -0.00495 66 67 68 69 70 66 3S 0.16352 67 3PX 0.01154 0.04641 68 3PY -0.01154 0.00239 0.04641 69 3PZ 0.01154 -0.00239 0.00239 0.04641 70 4XX -0.00287 0.00099 0.00040 -0.00040 0.00019 71 4YY -0.00287 -0.00040 -0.00099 -0.00040 0.00012 72 4ZZ -0.00287 -0.00040 0.00040 0.00099 0.00012 73 4XY -0.00045 0.00015 -0.00015 -0.00420 0.00001 74 4XZ 0.00045 -0.00015 -0.00420 -0.00015 -0.00001 75 4YZ -0.00045 -0.00420 -0.00015 0.00015 -0.00009 76 10 H 1S 0.05138 0.03968 0.03366 -0.03366 0.00020 77 2S 0.01411 0.02571 0.02589 -0.02589 0.00044 78 3PX -0.00267 0.00071 -0.00093 0.00093 0.00007 79 3PY -0.00315 -0.00138 0.00058 0.00116 0.00002 80 3PZ 0.00315 0.00138 0.00116 0.00058 -0.00002 81 11 H 1S 0.05138 -0.03366 -0.03968 -0.03366 -0.00191 82 2S 0.01411 -0.02589 -0.02571 -0.02589 -0.00093 83 3PX 0.00315 0.00058 -0.00138 -0.00116 -0.00005 84 3PY 0.00267 -0.00093 0.00071 -0.00093 -0.00007 85 3PZ 0.00315 -0.00116 -0.00138 0.00058 -0.00010 86 12 H 1S 0.05138 -0.03366 0.03366 0.03968 -0.00191 87 2S 0.01411 -0.02589 0.02589 0.02571 -0.00093 88 3PX 0.00315 0.00058 0.00116 0.00138 -0.00005 89 3PY -0.00315 0.00116 0.00058 -0.00138 0.00010 90 3PZ -0.00267 0.00093 -0.00093 0.00071 0.00007 91 13 C 1S 0.00188 0.00155 -0.00155 -0.00128 -0.00016 92 2S -0.00548 -0.00369 0.00369 0.00058 0.00026 93 2PX 0.02450 0.00503 -0.01930 0.00700 -0.00071 94 2PY -0.02450 -0.01930 0.00503 -0.00700 0.00084 95 2PZ 0.01593 0.00102 -0.00102 0.00447 0.00005 96 3S -0.00976 -0.01096 0.01096 0.00624 0.00017 97 3PX 0.01096 0.00092 -0.01343 0.00230 -0.00038 98 3PY -0.01096 -0.01343 0.00092 -0.00230 0.00023 99 3PZ 0.00624 -0.00230 0.00230 0.00426 -0.00003 100 4XX 0.00017 0.00038 -0.00023 -0.00003 -0.00001 101 4YY 0.00017 0.00023 -0.00038 -0.00003 0.00002 102 4ZZ 0.00033 -0.00019 0.00019 -0.00024 -0.00001 103 4XY -0.00126 -0.00070 0.00070 -0.00044 -0.00001 104 4XZ 0.00132 0.00097 -0.00050 0.00030 -0.00003 105 4YZ -0.00132 -0.00050 0.00097 -0.00030 0.00005 106 14 H 1S 0.02387 0.00997 -0.00997 0.00774 -0.00045 107 2S 0.02004 0.01092 -0.01092 0.00668 -0.00036 108 3PX -0.00021 -0.00005 -0.00013 -0.00008 0.00000 109 3PY 0.00021 -0.00013 -0.00005 0.00008 0.00000 110 3PZ -0.00035 -0.00028 0.00028 -0.00022 0.00001 111 15 H 1S -0.00823 0.00247 0.00733 -0.00175 0.00004 112 2S -0.00451 -0.00034 0.00444 -0.00142 -0.00006 113 3PX 0.00017 0.00017 -0.00006 0.00017 -0.00001 114 3PY -0.00065 -0.00025 0.00028 -0.00020 0.00001 115 3PZ -0.00002 0.00010 0.00021 0.00006 0.00000 116 16 H 1S -0.00823 -0.00733 -0.00247 -0.00175 0.00007 117 2S -0.00451 -0.00444 0.00034 -0.00142 -0.00007 118 3PX 0.00065 0.00028 -0.00025 0.00020 -0.00002 119 3PY -0.00017 -0.00006 0.00017 -0.00017 0.00002 120 3PZ -0.00002 -0.00021 -0.00010 0.00006 0.00001 121 17 P 1S 0.00178 0.00146 -0.00146 0.00146 0.00007 122 2S -0.00506 -0.00691 0.00691 -0.00691 -0.00048 123 2PX 0.01967 0.01052 -0.01208 0.01208 -0.00095 124 2PY -0.01967 -0.01208 0.01052 -0.01208 -0.00053 125 2PZ 0.01967 0.01208 -0.01208 0.01052 0.00053 126 3S -0.00046 0.01692 -0.01692 0.01692 0.00094 127 3PX -0.03941 -0.02821 0.03009 -0.03009 0.00199 128 3PY 0.03941 0.03009 -0.02821 0.03009 0.00059 129 3PZ -0.03941 -0.03009 0.03009 -0.02821 -0.00059 130 4S -0.01925 0.00510 -0.00510 0.00510 0.00052 131 4PX 0.00891 0.00557 0.00676 -0.00676 0.00043 132 4PY -0.00891 0.00676 0.00557 0.00676 0.00054 133 4PZ 0.00891 -0.00676 0.00676 0.00557 -0.00054 134 5XX 0.00070 -0.00577 -0.00261 0.00261 -0.00017 135 5YY 0.00070 0.00261 0.00577 0.00261 0.00006 136 5ZZ 0.00070 0.00261 -0.00261 -0.00577 0.00006 137 5XY -0.01251 -0.00348 0.00348 -0.00882 0.00011 138 5XZ 0.01251 0.00348 -0.00882 0.00348 -0.00011 139 5YZ -0.01251 -0.00882 0.00348 -0.00348 0.00024 71 72 73 74 75 71 4YY 0.00019 72 4ZZ 0.00012 0.00019 73 4XY 0.00001 -0.00009 0.00044 74 4XZ 0.00009 -0.00001 0.00000 0.00044 75 4YZ 0.00001 0.00001 0.00000 0.00000 0.00044 76 10 H 1S -0.00191 -0.00191 0.00335 -0.00335 -0.00346 77 2S -0.00093 -0.00093 0.00261 -0.00261 -0.00238 78 3PX 0.00007 0.00007 -0.00010 0.00010 -0.00008 79 3PY 0.00005 0.00010 -0.00011 -0.00005 0.00012 80 3PZ -0.00010 -0.00005 -0.00005 -0.00011 -0.00012 81 11 H 1S 0.00020 -0.00191 0.00335 0.00346 0.00335 82 2S 0.00044 -0.00093 0.00261 0.00238 0.00261 83 3PX -0.00002 -0.00010 0.00011 0.00012 -0.00005 84 3PY -0.00007 -0.00007 0.00010 -0.00008 0.00010 85 3PZ -0.00002 -0.00005 -0.00005 0.00012 0.00011 86 12 H 1S -0.00191 0.00020 -0.00346 -0.00335 0.00335 87 2S -0.00093 0.00044 -0.00238 -0.00261 0.00261 88 3PX -0.00010 -0.00002 -0.00012 -0.00011 -0.00005 89 3PY 0.00005 0.00002 0.00012 -0.00005 -0.00011 90 3PZ 0.00007 0.00007 -0.00008 0.00010 -0.00010 91 13 C 1S -0.00016 -0.00003 0.00034 0.00024 -0.00024 92 2S 0.00026 0.00007 -0.00046 -0.00052 0.00052 93 2PX -0.00084 0.00050 0.00126 0.00106 -0.00103 94 2PY 0.00071 -0.00050 -0.00126 -0.00103 0.00106 95 2PZ 0.00005 -0.00074 -0.00060 -0.00009 0.00009 96 3S 0.00017 0.00033 -0.00126 -0.00132 0.00132 97 3PX -0.00023 0.00019 0.00070 0.00097 -0.00050 98 3PY 0.00038 -0.00019 -0.00070 -0.00050 0.00097 99 3PZ -0.00003 -0.00024 -0.00044 -0.00030 0.00030 100 4XX 0.00002 -0.00001 -0.00001 0.00003 -0.00005 101 4YY -0.00001 -0.00001 -0.00001 0.00005 -0.00003 102 4ZZ -0.00001 -0.00001 0.00004 -0.00001 0.00001 103 4XY -0.00001 0.00004 0.00007 -0.00007 0.00007 104 4XZ -0.00005 0.00001 0.00007 0.00006 -0.00003 105 4YZ 0.00003 -0.00001 -0.00007 -0.00003 0.00006 106 14 H 1S -0.00045 0.00009 0.00047 0.00071 -0.00071 107 2S -0.00036 0.00005 0.00031 0.00084 -0.00084 108 3PX 0.00000 0.00000 0.00000 0.00001 -0.00001 109 3PY 0.00000 0.00000 0.00000 -0.00001 0.00001 110 3PZ 0.00001 -0.00002 -0.00002 -0.00002 0.00002 111 15 H 1S 0.00007 0.00032 0.00012 -0.00015 0.00026 112 2S -0.00007 0.00028 0.00026 0.00005 0.00037 113 3PX -0.00002 0.00003 0.00002 0.00001 -0.00001 114 3PY 0.00002 0.00000 -0.00002 -0.00002 0.00003 115 3PZ 0.00001 0.00000 -0.00002 -0.00001 0.00001 116 16 H 1S 0.00004 0.00032 0.00012 -0.00026 0.00015 117 2S -0.00006 0.00028 0.00026 -0.00037 -0.00005 118 3PX -0.00001 0.00000 0.00002 0.00003 -0.00002 119 3PY 0.00001 -0.00003 -0.00002 -0.00001 0.00001 120 3PZ 0.00000 0.00000 -0.00002 -0.00001 0.00001 121 17 P 1S 0.00007 0.00007 -0.00037 0.00037 -0.00037 122 2S -0.00048 -0.00048 0.00205 -0.00205 0.00205 123 2PX 0.00053 0.00053 -0.00087 0.00087 -0.00183 124 2PY 0.00095 -0.00053 0.00087 -0.00183 0.00087 125 2PZ 0.00053 -0.00095 -0.00183 0.00087 -0.00087 126 3S 0.00094 0.00094 -0.00464 0.00464 -0.00464 127 3PX -0.00059 -0.00059 0.00195 -0.00195 0.00423 128 3PY -0.00199 0.00059 -0.00195 0.00423 -0.00195 129 3PZ -0.00059 0.00199 0.00423 -0.00195 0.00195 130 4S 0.00052 0.00052 -0.00138 0.00138 -0.00138 131 4PX -0.00054 -0.00054 0.00072 -0.00072 -0.00022 132 4PY -0.00043 0.00054 -0.00072 -0.00022 -0.00072 133 4PZ -0.00054 0.00043 -0.00022 -0.00072 0.00072 134 5XX 0.00006 0.00006 -0.00013 0.00013 0.00040 135 5YY -0.00017 0.00006 -0.00013 -0.00040 -0.00013 136 5ZZ 0.00006 -0.00017 0.00040 0.00013 -0.00013 137 5XY 0.00011 0.00024 0.00104 -0.00009 0.00009 138 5XZ -0.00024 -0.00011 -0.00009 0.00104 -0.00009 139 5YZ 0.00011 0.00011 0.00009 -0.00009 0.00104 76 77 78 79 80 76 10 H 1S 0.10456 77 2S 0.06786 0.04773 78 3PX -0.00207 -0.00118 0.00013 79 3PY -0.00270 -0.00143 0.00005 0.00014 80 3PZ 0.00270 0.00143 -0.00005 -0.00008 0.00014 81 11 H 1S -0.00876 -0.01308 -0.00175 -0.00146 -0.00122 82 2S -0.01308 -0.01102 -0.00093 -0.00056 -0.00134 83 3PX 0.00146 0.00056 -0.00005 -0.00012 0.00003 84 3PY 0.00175 0.00093 -0.00013 -0.00005 0.00004 85 3PZ -0.00122 -0.00134 -0.00004 -0.00003 0.00000 86 12 H 1S -0.00876 -0.01308 -0.00175 0.00122 0.00146 87 2S -0.01308 -0.01102 -0.00093 0.00134 0.00056 88 3PX 0.00146 0.00056 -0.00005 -0.00003 0.00012 89 3PY 0.00122 0.00134 0.00004 0.00000 -0.00003 90 3PZ -0.00175 -0.00093 0.00013 0.00004 -0.00005 91 13 C 1S 0.00120 -0.00058 0.00002 -0.00002 0.00002 92 2S -0.00166 0.00052 -0.00005 0.00012 -0.00009 93 2PX 0.00191 0.00537 0.00020 -0.00041 0.00016 94 2PY -0.00443 -0.00164 0.00002 0.00025 -0.00014 95 2PZ -0.00060 -0.00076 -0.00026 0.00014 0.00002 96 3S -0.00823 -0.00451 -0.00017 0.00065 -0.00002 97 3PX -0.00247 0.00034 0.00017 -0.00025 -0.00010 98 3PY -0.00733 -0.00444 -0.00006 0.00028 -0.00021 99 3PZ -0.00175 -0.00142 -0.00017 0.00020 0.00006 100 4XX 0.00004 -0.00006 0.00001 -0.00001 0.00000 101 4YY 0.00007 -0.00007 0.00002 -0.00002 0.00001 102 4ZZ 0.00032 0.00028 -0.00003 0.00000 0.00000 103 4XY 0.00012 0.00026 -0.00002 0.00002 -0.00002 104 4XZ 0.00015 -0.00005 0.00001 -0.00002 0.00001 105 4YZ -0.00026 -0.00037 -0.00001 0.00003 -0.00001 106 14 H 1S 0.00136 0.00199 0.00004 -0.00023 0.00013 107 2S 0.00037 0.00033 0.00018 -0.00027 0.00014 108 3PX 0.00005 0.00002 0.00001 -0.00001 0.00001 109 3PY 0.00003 0.00013 -0.00001 0.00000 0.00000 110 3PZ 0.00002 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S 0.00025 -0.00110 -0.00004 0.00007 -0.00007 112 2S -0.00110 -0.00203 -0.00009 0.00007 -0.00009 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY -0.00007 -0.00007 0.00000 0.00000 -0.00001 115 3PZ -0.00007 -0.00009 0.00000 0.00001 0.00000 116 16 H 1S -0.00046 0.00279 0.00011 -0.00004 -0.00004 117 2S 0.00279 0.00433 -0.00002 -0.00004 0.00006 118 3PX -0.00004 -0.00004 0.00000 0.00000 0.00000 119 3PY 0.00011 -0.00002 0.00000 0.00000 0.00000 120 3PZ -0.00004 0.00006 0.00000 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 -0.00061 0.00018 -0.00018 123 2PX -0.00464 -0.00395 0.00048 -0.00024 0.00024 124 2PY 0.00382 0.00959 -0.00053 0.00036 -0.00039 125 2PZ -0.00382 -0.00959 0.00053 -0.00039 0.00036 126 3S -0.01710 -0.01672 0.00154 -0.00059 0.00059 127 3PX 0.01141 0.00934 -0.00120 0.00067 -0.00067 128 3PY -0.01222 -0.02099 0.00175 -0.00120 0.00144 129 3PZ 0.01222 0.02099 -0.00175 0.00144 -0.00120 130 4S -0.01298 -0.00816 0.00089 0.00023 -0.00023 131 4PX 0.01980 0.01348 -0.00040 -0.00044 0.00044 132 4PY 0.00252 0.00120 0.00048 0.00007 0.00051 133 4PZ -0.00252 -0.00120 -0.00048 0.00051 0.00007 134 5XX -0.00643 -0.00400 -0.00001 0.00015 -0.00015 135 5YY 0.00388 0.00236 -0.00004 0.00004 0.00021 136 5ZZ 0.00388 0.00236 -0.00004 -0.00021 -0.00004 137 5XY 0.00402 0.00526 -0.00017 0.00007 -0.00029 138 5XZ -0.00402 -0.00526 0.00017 -0.00029 0.00007 139 5YZ -0.00659 -0.00421 -0.00009 0.00035 -0.00035 81 82 83 84 85 81 11 H 1S 0.10456 82 2S 0.06786 0.04773 83 3PX 0.00270 0.00143 0.00014 84 3PY 0.00207 0.00118 0.00005 0.00013 85 3PZ 0.00270 0.00143 0.00008 0.00005 0.00014 86 12 H 1S -0.00876 -0.01308 -0.00122 0.00175 0.00146 87 2S -0.01308 -0.01102 -0.00134 0.00093 0.00056 88 3PX -0.00122 -0.00134 0.00000 0.00004 0.00003 89 3PY -0.00146 -0.00056 -0.00003 -0.00005 -0.00012 90 3PZ -0.00175 -0.00093 -0.00004 -0.00013 -0.00005 91 13 C 1S 0.00120 -0.00058 0.00002 -0.00002 0.00002 92 2S -0.00166 0.00052 -0.00012 0.00005 -0.00009 93 2PX 0.00443 0.00164 0.00025 0.00002 0.00014 94 2PY -0.00191 -0.00537 -0.00041 0.00020 -0.00016 95 2PZ -0.00060 -0.00076 -0.00014 0.00026 0.00002 96 3S -0.00823 -0.00451 -0.00065 0.00017 -0.00002 97 3PX 0.00733 0.00444 0.00028 -0.00006 0.00021 98 3PY 0.00247 -0.00034 -0.00025 0.00017 0.00010 99 3PZ -0.00175 -0.00142 -0.00020 0.00017 0.00006 100 4XX 0.00007 -0.00007 0.00002 -0.00002 0.00001 101 4YY 0.00004 -0.00006 0.00001 -0.00001 0.00000 102 4ZZ 0.00032 0.00028 0.00000 0.00003 0.00000 103 4XY 0.00012 0.00026 -0.00002 0.00002 -0.00002 104 4XZ 0.00026 0.00037 0.00003 -0.00001 0.00001 105 4YZ -0.00015 0.00005 -0.00002 0.00001 -0.00001 106 14 H 1S 0.00136 0.00199 0.00023 -0.00004 0.00013 107 2S 0.00037 0.00033 0.00027 -0.00018 0.00014 108 3PX -0.00003 -0.00013 0.00000 -0.00001 0.00000 109 3PY -0.00005 -0.00002 -0.00001 0.00001 -0.00001 110 3PZ 0.00002 -0.00003 -0.00001 0.00001 0.00000 111 15 H 1S -0.00046 0.00279 0.00004 -0.00011 -0.00004 112 2S 0.00279 0.00433 0.00004 0.00002 0.00006 113 3PX -0.00011 0.00002 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00004 0.00000 0.00000 0.00000 115 3PZ -0.00004 0.00006 0.00000 0.00000 0.00000 116 16 H 1S 0.00025 -0.00110 -0.00007 0.00004 -0.00007 117 2S -0.00110 -0.00203 -0.00007 0.00009 -0.00009 118 3PX 0.00007 0.00007 0.00000 0.00000 0.00001 119 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 120 3PZ -0.00007 -0.00009 -0.00001 0.00000 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 -0.00014 0.00000 122 2S 0.00640 0.00891 -0.00018 0.00061 -0.00018 123 2PX -0.00382 -0.00959 0.00036 -0.00053 0.00039 124 2PY 0.00464 0.00395 -0.00024 0.00048 -0.00024 125 2PZ -0.00382 -0.00959 0.00039 -0.00053 0.00036 126 3S -0.01710 -0.01672 0.00059 -0.00154 0.00059 127 3PX 0.01222 0.02099 -0.00120 0.00175 -0.00144 128 3PY -0.01141 -0.00934 0.00067 -0.00120 0.00067 129 3PZ 0.01222 0.02099 -0.00144 0.00175 -0.00120 130 4S -0.01298 -0.00816 -0.00023 -0.00089 -0.00023 131 4PX -0.00252 -0.00120 0.00007 0.00048 -0.00051 132 4PY -0.01980 -0.01348 -0.00044 -0.00040 -0.00044 133 4PZ -0.00252 -0.00120 -0.00051 0.00048 0.00007 134 5XX 0.00388 0.00236 -0.00004 0.00004 0.00021 135 5YY -0.00643 -0.00400 -0.00015 0.00001 -0.00015 136 5ZZ 0.00388 0.00236 0.00021 0.00004 -0.00004 137 5XY 0.00402 0.00526 -0.00007 0.00017 -0.00029 138 5XZ 0.00659 0.00421 0.00035 -0.00009 0.00035 139 5YZ 0.00402 0.00526 -0.00029 0.00017 -0.00007 86 87 88 89 90 86 12 H 1S 0.10456 87 2S 0.06786 0.04773 88 3PX 0.00270 0.00143 0.00014 89 3PY -0.00270 -0.00143 -0.00008 0.00014 90 3PZ -0.00207 -0.00118 -0.00005 0.00005 0.00013 91 13 C 1S -0.00344 -0.00297 0.00008 -0.00008 0.00012 92 2S 0.00573 0.00552 -0.00013 0.00013 -0.00019 93 2PX -0.01151 -0.01552 0.00032 -0.00024 0.00045 94 2PY 0.01151 0.01552 -0.00024 0.00032 -0.00045 95 2PZ 0.00373 0.00561 -0.00011 0.00011 -0.00033 96 3S 0.02387 0.02004 0.00021 -0.00021 -0.00035 97 3PX -0.00997 -0.01092 -0.00005 -0.00013 0.00028 98 3PY 0.00997 0.01092 -0.00013 -0.00005 -0.00028 99 3PZ 0.00774 0.00668 0.00008 -0.00008 -0.00022 100 4XX -0.00045 -0.00036 0.00000 0.00000 0.00001 101 4YY -0.00045 -0.00036 0.00000 0.00000 0.00001 102 4ZZ 0.00009 0.00005 0.00000 0.00000 -0.00002 103 4XY 0.00047 0.00031 0.00000 0.00000 -0.00002 104 4XZ -0.00071 -0.00084 0.00001 -0.00001 0.00002 105 4YZ 0.00071 0.00084 -0.00001 0.00001 -0.00002 106 14 H 1S -0.00690 -0.00900 0.00014 -0.00014 0.00023 107 2S -0.00900 -0.00983 0.00014 -0.00014 0.00036 108 3PX -0.00014 -0.00014 0.00001 0.00000 0.00001 109 3PY 0.00014 0.00014 0.00000 0.00001 -0.00001 110 3PZ 0.00023 0.00036 -0.00001 0.00001 -0.00002 111 15 H 1S 0.00136 0.00037 -0.00005 -0.00003 0.00002 112 2S 0.00199 0.00033 -0.00002 -0.00013 -0.00003 113 3PX -0.00004 -0.00018 0.00001 -0.00001 0.00001 114 3PY 0.00023 0.00027 -0.00001 0.00000 -0.00001 115 3PZ 0.00013 0.00014 -0.00001 0.00000 0.00000 116 16 H 1S 0.00136 0.00037 0.00003 0.00005 0.00002 117 2S 0.00199 0.00033 0.00013 0.00002 -0.00003 118 3PX -0.00023 -0.00027 0.00000 -0.00001 0.00001 119 3PY 0.00004 0.00018 -0.00001 0.00001 -0.00001 120 3PZ 0.00013 0.00014 0.00000 0.00001 0.00000 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 0.00014 122 2S 0.00640 0.00891 -0.00018 0.00018 -0.00061 123 2PX -0.00382 -0.00959 0.00036 -0.00039 0.00053 124 2PY 0.00382 0.00959 -0.00039 0.00036 -0.00053 125 2PZ -0.00464 -0.00395 0.00024 -0.00024 0.00048 126 3S -0.01710 -0.01672 0.00059 -0.00059 0.00154 127 3PX 0.01222 0.02099 -0.00120 0.00144 -0.00175 128 3PY -0.01222 -0.02099 0.00144 -0.00120 0.00175 129 3PZ 0.01141 0.00934 -0.00067 0.00067 -0.00120 130 4S -0.01298 -0.00816 -0.00023 0.00023 0.00089 131 4PX -0.00252 -0.00120 0.00007 0.00051 -0.00048 132 4PY 0.00252 0.00120 0.00051 0.00007 0.00048 133 4PZ 0.01980 0.01348 0.00044 -0.00044 -0.00040 134 5XX 0.00388 0.00236 -0.00004 -0.00021 -0.00004 135 5YY 0.00388 0.00236 0.00021 0.00004 -0.00004 136 5ZZ -0.00643 -0.00400 -0.00015 0.00015 -0.00001 137 5XY -0.00659 -0.00421 -0.00035 0.00035 -0.00009 138 5XZ -0.00402 -0.00526 0.00007 -0.00029 0.00017 139 5YZ 0.00402 0.00526 -0.00029 0.00007 -0.00017 91 92 93 94 95 91 13 C 1S 1.02614 92 2S -0.02732 0.15066 93 2PX -0.00212 0.00393 0.19926 94 2PY 0.00212 -0.00393 0.00786 0.19926 95 2PZ 0.00212 -0.00393 0.00786 -0.00786 0.19926 96 3S -0.09457 0.14878 -0.00540 0.00540 0.00540 97 3PX 0.00348 -0.00414 0.09420 0.00519 0.00519 98 3PY -0.00348 0.00414 0.00519 0.09420 -0.00519 99 3PZ -0.00348 0.00414 0.00519 -0.00519 0.09420 100 4XX -0.00746 -0.00333 -0.00245 -0.00052 -0.00052 101 4YY -0.00746 -0.00333 0.00052 0.00245 -0.00052 102 4ZZ -0.00746 -0.00333 0.00052 -0.00052 0.00245 103 4XY 0.00021 -0.00008 -0.00012 0.00012 -0.00897 104 4XZ 0.00021 -0.00008 -0.00012 -0.00897 0.00012 105 4YZ -0.00021 0.00008 -0.00897 -0.00012 -0.00012 106 14 H 1S -0.02842 0.05449 0.07584 -0.07584 0.07714 107 2S -0.00689 0.01692 0.05676 -0.05676 0.05184 108 3PX 0.00171 -0.00307 0.00096 0.00267 -0.00266 109 3PY -0.00171 0.00307 0.00267 0.00096 0.00266 110 3PZ 0.00167 -0.00288 -0.00229 0.00229 0.00188 111 15 H 1S -0.02842 0.05449 -0.07714 -0.07584 -0.07584 112 2S -0.00689 0.01692 -0.05184 -0.05676 -0.05676 113 3PX -0.00167 0.00288 0.00188 -0.00229 -0.00229 114 3PY -0.00171 0.00307 -0.00266 0.00096 -0.00267 115 3PZ -0.00171 0.00307 -0.00266 -0.00267 0.00096 116 16 H 1S -0.02842 0.05449 0.07584 0.07714 -0.07584 117 2S -0.00689 0.01692 0.05676 0.05184 -0.05676 118 3PX 0.00171 -0.00307 0.00096 -0.00266 0.00267 119 3PY 0.00167 -0.00288 -0.00229 0.00188 0.00229 120 3PZ -0.00171 0.00307 0.00267 0.00266 0.00096 121 17 P 1S -0.00116 0.00189 -0.00569 0.00569 0.00569 122 2S 0.00526 -0.00865 0.02525 -0.02525 -0.02525 123 2PX 0.00738 -0.01387 0.02025 -0.02582 -0.02582 124 2PY -0.00738 0.01387 -0.02582 0.02025 0.02582 125 2PZ -0.00738 0.01387 -0.02582 0.02582 0.02025 126 3S -0.00816 0.01058 -0.05562 0.05562 0.05562 127 3PX -0.01656 0.03292 -0.05508 0.06519 0.06519 128 3PY 0.01656 -0.03292 0.06519 -0.05508 -0.06519 129 3PZ 0.01656 -0.03292 0.06519 -0.06519 -0.05508 130 4S 0.01575 -0.01571 -0.01893 0.01893 0.01893 131 4PX 0.00344 -0.00354 0.01173 0.02021 0.02021 132 4PY -0.00344 0.00354 0.02021 0.01173 -0.02021 133 4PZ -0.00344 0.00354 0.02021 -0.02021 0.01173 134 5XX -0.00038 0.00055 0.01024 0.00417 0.00417 135 5YY -0.00038 0.00055 -0.00417 -0.01024 0.00417 136 5ZZ -0.00038 0.00055 -0.00417 0.00417 -0.01024 137 5XY 0.00448 -0.00856 0.00495 -0.00495 -0.01766 138 5XZ 0.00448 -0.00856 0.00495 -0.01766 -0.00495 139 5YZ -0.00448 0.00856 -0.01766 0.00495 0.00495 96 97 98 99 100 96 3S 0.16352 97 3PX -0.01154 0.04641 98 3PY 0.01154 0.00239 0.04641 99 3PZ 0.01154 0.00239 -0.00239 0.04641 100 4XX -0.00287 -0.00099 -0.00040 -0.00040 0.00019 101 4YY -0.00287 0.00040 0.00099 -0.00040 0.00012 102 4ZZ -0.00287 0.00040 -0.00040 0.00099 0.00012 103 4XY -0.00045 -0.00015 0.00015 -0.00420 0.00001 104 4XZ -0.00045 -0.00015 -0.00420 0.00015 0.00001 105 4YZ 0.00045 -0.00420 -0.00015 -0.00015 0.00009 106 14 H 1S 0.05138 0.03366 -0.03366 0.03968 -0.00191 107 2S 0.01411 0.02589 -0.02589 0.02571 -0.00093 108 3PX -0.00315 0.00058 0.00116 -0.00138 0.00005 109 3PY 0.00315 0.00116 0.00058 0.00138 -0.00010 110 3PZ -0.00267 -0.00093 0.00093 0.00071 0.00007 111 15 H 1S 0.05138 -0.03968 -0.03366 -0.03366 0.00020 112 2S 0.01411 -0.02571 -0.02589 -0.02589 0.00044 113 3PX 0.00267 0.00071 -0.00093 -0.00093 -0.00007 114 3PY 0.00315 -0.00138 0.00058 -0.00116 -0.00002 115 3PZ 0.00315 -0.00138 -0.00116 0.00058 -0.00002 116 16 H 1S 0.05138 0.03366 0.03968 -0.03366 -0.00191 117 2S 0.01411 0.02589 0.02571 -0.02589 -0.00093 118 3PX -0.00315 0.00058 -0.00138 0.00116 0.00005 119 3PY -0.00267 -0.00093 0.00071 0.00093 0.00007 120 3PZ 0.00315 0.00116 0.00138 0.00058 -0.00010 121 17 P 1S 0.00178 -0.00146 0.00146 0.00146 0.00007 122 2S -0.00506 0.00691 -0.00691 -0.00691 -0.00048 123 2PX -0.01967 0.01052 -0.01208 -0.01208 0.00095 124 2PY 0.01967 -0.01208 0.01052 0.01208 0.00053 125 2PZ 0.01967 -0.01208 0.01208 0.01052 0.00053 126 3S -0.00046 -0.01692 0.01692 0.01692 0.00094 127 3PX 0.03941 -0.02821 0.03009 0.03009 -0.00199 128 3PY -0.03941 0.03009 -0.02821 -0.03009 -0.00059 129 3PZ -0.03941 0.03009 -0.03009 -0.02821 -0.00059 130 4S -0.01925 -0.00510 0.00510 0.00510 0.00052 131 4PX -0.00891 0.00557 0.00676 0.00676 -0.00043 132 4PY 0.00891 0.00676 0.00557 -0.00676 -0.00054 133 4PZ 0.00891 0.00676 -0.00676 0.00557 -0.00054 134 5XX 0.00070 0.00577 0.00261 0.00261 -0.00017 135 5YY 0.00070 -0.00261 -0.00577 0.00261 0.00006 136 5ZZ 0.00070 -0.00261 0.00261 -0.00577 0.00006 137 5XY -0.01251 0.00348 -0.00348 -0.00882 0.00011 138 5XZ -0.01251 0.00348 -0.00882 -0.00348 0.00011 139 5YZ 0.01251 -0.00882 0.00348 0.00348 -0.00024 101 102 103 104 105 101 4YY 0.00019 102 4ZZ 0.00012 0.00019 103 4XY 0.00001 -0.00009 0.00044 104 4XZ -0.00009 0.00001 0.00000 0.00044 105 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00044 106 14 H 1S -0.00191 0.00020 -0.00346 0.00335 -0.00335 107 2S -0.00093 0.00044 -0.00238 0.00261 -0.00261 108 3PX 0.00010 0.00002 0.00012 -0.00011 -0.00005 109 3PY -0.00005 -0.00002 -0.00012 -0.00005 -0.00011 110 3PZ 0.00007 0.00007 -0.00008 -0.00010 0.00010 111 15 H 1S -0.00191 -0.00191 0.00335 0.00335 0.00346 112 2S -0.00093 -0.00093 0.00261 0.00261 0.00238 113 3PX -0.00007 -0.00007 0.00010 0.00010 -0.00008 114 3PY -0.00005 -0.00010 0.00011 -0.00005 0.00012 115 3PZ -0.00010 -0.00005 -0.00005 0.00011 0.00012 116 16 H 1S 0.00020 -0.00191 0.00335 -0.00346 -0.00335 117 2S 0.00044 -0.00093 0.00261 -0.00238 -0.00261 118 3PX 0.00002 0.00010 -0.00011 0.00012 -0.00005 119 3PY 0.00007 0.00007 -0.00010 -0.00008 0.00010 120 3PZ -0.00002 -0.00005 -0.00005 -0.00012 -0.00011 121 17 P 1S 0.00007 0.00007 -0.00037 -0.00037 0.00037 122 2S -0.00048 -0.00048 0.00205 0.00205 -0.00205 123 2PX -0.00053 -0.00053 0.00087 0.00087 -0.00183 124 2PY -0.00095 0.00053 -0.00087 -0.00183 0.00087 125 2PZ 0.00053 -0.00095 -0.00183 -0.00087 0.00087 126 3S 0.00094 0.00094 -0.00464 -0.00464 0.00464 127 3PX 0.00059 0.00059 -0.00195 -0.00195 0.00423 128 3PY 0.00199 -0.00059 0.00195 0.00423 -0.00195 129 3PZ -0.00059 0.00199 0.00423 0.00195 -0.00195 130 4S 0.00052 0.00052 -0.00138 -0.00138 0.00138 131 4PX 0.00054 0.00054 -0.00072 -0.00072 -0.00022 132 4PY 0.00043 -0.00054 0.00072 -0.00022 -0.00072 133 4PZ -0.00054 0.00043 -0.00022 0.00072 -0.00072 134 5XX 0.00006 0.00006 -0.00013 -0.00013 -0.00040 135 5YY -0.00017 0.00006 -0.00013 0.00040 0.00013 136 5ZZ 0.00006 -0.00017 0.00040 -0.00013 0.00013 137 5XY 0.00011 0.00024 0.00104 0.00009 -0.00009 138 5XZ 0.00024 0.00011 0.00009 0.00104 -0.00009 139 5YZ -0.00011 -0.00011 -0.00009 -0.00009 0.00104 106 107 108 109 110 106 14 H 1S 0.10456 107 2S 0.06786 0.04773 108 3PX -0.00270 -0.00143 0.00014 109 3PY 0.00270 0.00143 -0.00008 0.00014 110 3PZ -0.00207 -0.00118 0.00005 -0.00005 0.00013 111 15 H 1S -0.00876 -0.01308 -0.00146 -0.00122 -0.00175 112 2S -0.01308 -0.01102 -0.00056 -0.00134 -0.00093 113 3PX 0.00175 0.00093 -0.00005 0.00004 -0.00013 114 3PY -0.00122 -0.00134 -0.00003 0.00000 -0.00004 115 3PZ 0.00146 0.00056 -0.00012 0.00003 -0.00005 116 16 H 1S -0.00876 -0.01308 0.00122 0.00146 -0.00175 117 2S -0.01308 -0.01102 0.00134 0.00056 -0.00093 118 3PX 0.00122 0.00134 0.00000 -0.00003 0.00004 119 3PY -0.00175 -0.00093 0.00004 -0.00005 0.00013 120 3PZ 0.00146 0.00056 -0.00003 0.00012 -0.00005 121 17 P 1S -0.00154 -0.00240 0.00000 0.00000 0.00014 122 2S 0.00640 0.00891 0.00018 -0.00018 -0.00061 123 2PX 0.00382 0.00959 0.00036 -0.00039 -0.00053 124 2PY -0.00382 -0.00959 -0.00039 0.00036 0.00053 125 2PZ -0.00464 -0.00395 -0.00024 0.00024 0.00048 126 3S -0.01710 -0.01672 -0.00059 0.00059 0.00154 127 3PX -0.01222 -0.02099 -0.00120 0.00144 0.00175 128 3PY 0.01222 0.02099 0.00144 -0.00120 -0.00175 129 3PZ 0.01141 0.00934 0.00067 -0.00067 -0.00120 130 4S -0.01298 -0.00816 0.00023 -0.00023 0.00089 131 4PX 0.00252 0.00120 0.00007 0.00051 0.00048 132 4PY -0.00252 -0.00120 0.00051 0.00007 -0.00048 133 4PZ 0.01980 0.01348 -0.00044 0.00044 -0.00040 134 5XX 0.00388 0.00236 0.00004 0.00021 -0.00004 135 5YY 0.00388 0.00236 -0.00021 -0.00004 -0.00004 136 5ZZ -0.00643 -0.00400 0.00015 -0.00015 -0.00001 137 5XY -0.00659 -0.00421 0.00035 -0.00035 -0.00009 138 5XZ 0.00402 0.00526 0.00007 -0.00029 -0.00017 139 5YZ -0.00402 -0.00526 -0.00029 0.00007 0.00017 111 112 113 114 115 111 15 H 1S 0.10456 112 2S 0.06786 0.04773 113 3PX 0.00207 0.00118 0.00013 114 3PY 0.00270 0.00143 0.00005 0.00014 115 3PZ 0.00270 0.00143 0.00005 0.00008 0.00014 116 16 H 1S -0.00876 -0.01308 0.00175 0.00146 -0.00122 117 2S -0.01308 -0.01102 0.00093 0.00056 -0.00134 118 3PX -0.00146 -0.00056 -0.00005 -0.00012 -0.00003 119 3PY -0.00175 -0.00093 -0.00013 -0.00005 -0.00004 120 3PZ -0.00122 -0.00134 0.00004 0.00003 0.00000 121 17 P 1S -0.00154 -0.00240 -0.00014 0.00000 0.00000 122 2S 0.00640 0.00891 0.00061 -0.00018 -0.00018 123 2PX 0.00464 0.00395 0.00048 -0.00024 -0.00024 124 2PY -0.00382 -0.00959 -0.00053 0.00036 0.00039 125 2PZ -0.00382 -0.00959 -0.00053 0.00039 0.00036 126 3S -0.01710 -0.01672 -0.00154 0.00059 0.00059 127 3PX -0.01141 -0.00934 -0.00120 0.00067 0.00067 128 3PY 0.01222 0.02099 0.00175 -0.00120 -0.00144 129 3PZ 0.01222 0.02099 0.00175 -0.00144 -0.00120 130 4S -0.01298 -0.00816 -0.00089 -0.00023 -0.00023 131 4PX -0.01980 -0.01348 -0.00040 -0.00044 -0.00044 132 4PY -0.00252 -0.00120 0.00048 0.00007 -0.00051 133 4PZ -0.00252 -0.00120 0.00048 -0.00051 0.00007 134 5XX -0.00643 -0.00400 0.00001 -0.00015 -0.00015 135 5YY 0.00388 0.00236 0.00004 -0.00004 0.00021 136 5ZZ 0.00388 0.00236 0.00004 0.00021 -0.00004 137 5XY 0.00402 0.00526 0.00017 -0.00007 -0.00029 138 5XZ 0.00402 0.00526 0.00017 -0.00029 -0.00007 139 5YZ 0.00659 0.00421 -0.00009 0.00035 0.00035 116 117 118 119 120 116 16 H 1S 0.10456 117 2S 0.06786 0.04773 118 3PX -0.00270 -0.00143 0.00014 119 3PY -0.00207 -0.00118 0.00005 0.00013 120 3PZ 0.00270 0.00143 -0.00008 -0.00005 0.00014 121 17 P 1S -0.00154 -0.00240 0.00000 0.00014 0.00000 122 2S 0.00640 0.00891 0.00018 -0.00061 -0.00018 123 2PX 0.00382 0.00959 0.00036 -0.00053 -0.00039 124 2PY -0.00464 -0.00395 -0.00024 0.00048 0.00024 125 2PZ -0.00382 -0.00959 -0.00039 0.00053 0.00036 126 3S -0.01710 -0.01672 -0.00059 0.00154 0.00059 127 3PX -0.01222 -0.02099 -0.00120 0.00175 0.00144 128 3PY 0.01141 0.00934 0.00067 -0.00120 -0.00067 129 3PZ 0.01222 0.02099 0.00144 -0.00175 -0.00120 130 4S -0.01298 -0.00816 0.00023 0.00089 -0.00023 131 4PX 0.00252 0.00120 0.00007 0.00048 0.00051 132 4PY 0.01980 0.01348 -0.00044 -0.00040 0.00044 133 4PZ -0.00252 -0.00120 0.00051 -0.00048 0.00007 134 5XX 0.00388 0.00236 0.00004 -0.00004 0.00021 135 5YY -0.00643 -0.00400 0.00015 -0.00001 -0.00015 136 5ZZ 0.00388 0.00236 -0.00021 -0.00004 -0.00004 137 5XY 0.00402 0.00526 0.00007 -0.00017 -0.00029 138 5XZ -0.00659 -0.00421 0.00035 -0.00009 -0.00035 139 5YZ -0.00402 -0.00526 -0.00029 0.00017 0.00007 121 122 123 124 125 121 17 P 1S 1.07237 122 2S -0.28782 1.14435 123 2PX 0.00000 0.00000 1.02240 124 2PY 0.00000 0.00000 0.00000 1.02240 125 2PZ 0.00000 0.00000 0.00000 0.00000 1.02240 126 3S -0.00301 -0.12636 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.06919 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.06919 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06919 130 4S 0.02253 -0.07765 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.02803 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.02803 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02803 134 5XX 0.01412 -0.01711 0.00000 0.00000 0.00000 135 5YY 0.01412 -0.01711 0.00000 0.00000 0.00000 136 5ZZ 0.01412 -0.01711 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 -0.01244 138 5XZ 0.00000 0.00000 0.00000 -0.01244 0.00000 139 5YZ 0.00000 0.00000 -0.01244 0.00000 0.00000 126 127 128 129 130 126 3S 0.45566 127 3PX 0.00000 0.25530 128 3PY 0.00000 0.00000 0.25530 129 3PZ 0.00000 0.00000 0.00000 0.25530 130 4S 0.11904 0.00000 0.00000 0.00000 0.04430 131 4PX 0.00000 0.04411 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.04411 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.04411 0.00000 134 5XX -0.00582 0.00000 0.00000 0.00000 -0.00100 135 5YY -0.00582 0.00000 0.00000 0.00000 -0.00100 136 5ZZ -0.00582 0.00000 0.00000 0.00000 -0.00100 137 5XY 0.00000 0.00000 0.00000 0.03512 0.00000 138 5XZ 0.00000 0.00000 0.03512 0.00000 0.00000 139 5YZ 0.00000 0.03512 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.02184 132 4PY 0.00000 0.02184 133 4PZ 0.00000 0.00000 0.02184 134 5XX 0.00000 0.00000 0.00000 0.00319 135 5YY 0.00000 0.00000 0.00000 -0.00087 0.00319 136 5ZZ 0.00000 0.00000 0.00000 -0.00087 -0.00087 137 5XY 0.00000 0.00000 -0.00034 0.00000 0.00000 138 5XZ 0.00000 -0.00034 0.00000 0.00000 0.00000 139 5YZ -0.00034 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00319 137 5XY 0.00000 0.00782 138 5XZ 0.00000 0.00000 0.00782 139 5YZ 0.00000 0.00000 0.00000 0.00782 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05229 2 2S -0.01197 0.30132 3 2PX 0.00000 0.00000 0.39852 4 2PY 0.00000 0.00000 0.00000 0.39852 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39852 6 3S -0.03485 0.24170 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 10 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 11 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 12 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00183 0.02960 0.03235 0.03234 0.03234 17 2S -0.00127 0.01606 0.01573 0.01751 0.01751 18 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 19 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 20 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 21 3 H 1S -0.00183 0.02960 0.03234 0.03235 0.03234 22 2S -0.00127 0.01606 0.01751 0.01573 0.01751 23 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 24 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 25 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 26 4 H 1S -0.00183 0.02960 0.03234 0.03234 0.03235 27 2S -0.00127 0.01606 0.01751 0.01751 0.01573 28 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 29 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 30 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 33 2PX 0.00000 -0.00001 -0.00002 -0.00004 0.00000 34 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00017 -0.00074 -0.00074 0.00000 37 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 38 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00004 -0.00007 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00001 0.00004 0.00004 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00001 -0.00007 -0.00004 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 63 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 66 3S 0.00000 -0.00017 -0.00074 0.00000 -0.00074 67 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 68 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 69 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 -0.00007 0.00000 -0.00004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00004 0.00000 0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 -0.00004 0.00000 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 95 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 96 3S 0.00000 -0.00017 0.00000 -0.00074 -0.00074 97 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 98 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 99 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 -0.00004 -0.00007 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 0.00000 0.00004 0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 -0.00007 -0.00004 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00857 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00857 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00857 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00759 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 6 7 8 9 10 6 3S 0.32705 7 3PX 0.00000 0.09281 8 3PY 0.00000 0.00000 0.09281 9 3PZ 0.00000 0.00000 0.00000 0.09281 10 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 12 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 17 2S 0.01983 0.01712 0.01753 0.01753 0.00033 18 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 19 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 20 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 21 3 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 22 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 23 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 24 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 25 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 26 4 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 27 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 28 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 29 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 30 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 31 5 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 32 2S -0.00017 -0.00027 -0.00027 0.00000 0.00000 33 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 34 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 36 3S -0.00138 -0.00252 -0.00252 0.00000 0.00001 37 3PX -0.00252 -0.00021 -0.00503 0.00000 0.00002 38 3PY -0.00252 -0.00503 -0.00021 0.00000 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 40 4XX 0.00001 0.00002 0.00002 0.00000 0.00000 41 4YY 0.00001 0.00002 0.00002 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00003 0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00009 -0.00026 0.00005 0.00001 0.00000 47 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 48 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00002 0.00003 0.00003 0.00000 0.00000 52 2S 0.00044 0.00050 0.00050 0.00007 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00009 0.00005 -0.00026 0.00001 0.00000 57 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00017 -0.00027 0.00000 -0.00027 0.00000 63 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 64 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 65 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 66 3S -0.00138 -0.00252 0.00000 -0.00252 0.00001 67 3PX -0.00252 -0.00021 0.00000 -0.00503 0.00002 68 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 69 3PZ -0.00252 -0.00503 0.00000 -0.00021 0.00002 70 4XX 0.00001 0.00002 0.00000 0.00002 0.00000 71 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ 0.00001 0.00002 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 77 2S -0.00047 -0.00004 0.00007 -0.00096 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 81 11 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 82 2S 0.00044 0.00050 0.00007 0.00050 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00009 -0.00026 0.00001 0.00005 0.00000 87 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 88 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 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 13 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 92 2S -0.00017 0.00000 -0.00027 -0.00027 0.00000 93 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 94 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 95 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 96 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 97 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 98 3PY -0.00252 0.00000 -0.00021 -0.00503 -0.00001 99 3PZ -0.00252 0.00000 -0.00503 -0.00021 -0.00001 100 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 101 4YY 0.00001 0.00000 0.00002 0.00002 0.00000 102 4ZZ 0.00001 0.00000 0.00002 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00003 0.00000 0.00004 0.00004 0.00000 106 14 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 107 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 112 2S 0.00044 0.00007 0.00050 0.00050 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00009 0.00001 0.00005 -0.00026 0.00000 117 2S -0.00047 0.00007 -0.00004 -0.00096 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00026 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01747 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00636 0.00248 0.00292 0.00292 -0.00014 132 4PY -0.00636 0.00292 0.00248 0.00292 0.00023 133 4PZ -0.00636 0.00292 0.00292 0.00248 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00008 0.00038 13 4XY 0.00000 0.00000 0.00087 14 4XZ 0.00000 0.00000 0.00000 0.00087 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 17 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 18 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 19 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 20 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 22 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 23 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 25 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 27 2S -0.00070 0.00033 0.00022 0.00024 0.00024 28 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 30 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 0.00001 0.00003 0.00000 0.00000 37 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 38 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 0.00000 0.00003 0.00000 67 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00001 0.00002 0.00000 0.00004 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 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 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 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 0.00001 0.00000 0.00000 0.00003 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 99 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 16 17 18 19 20 16 2 H 1S 0.20911 17 2S 0.08934 0.09546 18 3PX 0.00000 0.00000 0.00026 19 3PY 0.00000 0.00000 0.00000 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 22 2S -0.00390 -0.00885 0.00013 0.00008 0.00000 23 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 24 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 27 2S -0.00390 -0.00885 0.00013 0.00000 0.00008 28 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 37 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 38 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 39 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 47 2S 0.00006 0.00067 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 57 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 67 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 69 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 77 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 87 2S 0.00006 0.00067 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 21 22 23 24 25 21 3 H 1S 0.20911 22 2S 0.08934 0.09546 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 26 4 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 27 2S -0.00390 -0.00885 0.00000 0.00013 0.00008 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 30 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 37 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 38 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 47 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 57 2S 0.00006 0.00067 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00002 0.00044 0.00000 0.00000 0.00000 67 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 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 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 97 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 107 2S 0.00006 0.00067 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.20911 27 2S 0.08934 0.09546 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00028 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00001 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00044 0.00000 0.00000 0.00000 37 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 67 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 68 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 69 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 77 2S 0.00006 0.00067 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S 0.00006 0.00067 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05229 32 2S -0.01197 0.30132 33 2PX 0.00000 0.00000 0.39852 34 2PY 0.00000 0.00000 0.00000 0.39852 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39852 36 3S -0.03485 0.24170 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 40 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 41 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 42 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S -0.00183 0.02960 0.03234 0.03235 0.03234 47 2S -0.00127 0.01606 0.01751 0.01573 0.01751 48 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 49 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 50 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 51 7 H 1S -0.00183 0.02960 0.03234 0.03234 0.03235 52 2S -0.00127 0.01606 0.01751 0.01751 0.01573 53 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 54 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 55 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 56 8 H 1S -0.00183 0.02960 0.03235 0.03234 0.03234 57 2S -0.00127 0.01606 0.01573 0.01751 0.01751 58 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 59 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 60 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00004 65 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00002 66 3S 0.00000 -0.00017 0.00000 -0.00074 -0.00074 67 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 68 3PY 0.00001 -0.00027 0.00000 -0.00029 -0.00146 69 3PZ 0.00001 -0.00027 0.00000 -0.00146 -0.00029 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00004 0.00004 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00001 0.00000 -0.00007 -0.00004 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00001 0.00000 -0.00004 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 93 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 96 3S 0.00000 -0.00017 -0.00074 0.00000 -0.00074 97 3PX 0.00001 -0.00027 -0.00029 0.00000 -0.00146 98 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 99 3PZ 0.00001 -0.00027 -0.00146 0.00000 -0.00029 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 -0.00004 0.00000 -0.00007 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 -0.00007 0.00000 -0.00004 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00004 0.00000 0.00004 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00857 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00857 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00857 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00759 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 36 37 38 39 40 36 3S 0.32705 37 3PX 0.00000 0.09281 38 3PY 0.00000 0.00000 0.09281 39 3PZ 0.00000 0.00000 0.00000 0.09281 40 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 41 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 42 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 47 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 48 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 49 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 50 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 51 7 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 52 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 53 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 54 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 55 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 56 8 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 57 2S 0.01983 0.01712 0.01753 0.01753 0.00033 58 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 59 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 60 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 61 9 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S -0.00017 0.00000 -0.00027 -0.00027 0.00000 63 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 64 2PY -0.00074 0.00000 -0.00029 -0.00146 0.00000 65 2PZ -0.00074 0.00000 -0.00146 -0.00029 0.00000 66 3S -0.00138 0.00000 -0.00252 -0.00252 0.00001 67 3PX 0.00000 0.00060 0.00000 0.00000 0.00000 68 3PY -0.00252 0.00000 -0.00021 -0.00503 -0.00001 69 3PZ -0.00252 0.00000 -0.00503 -0.00021 -0.00001 70 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 71 4YY 0.00001 0.00000 0.00002 0.00002 0.00000 72 4ZZ 0.00001 0.00000 0.00002 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00003 0.00000 0.00004 0.00004 0.00000 76 10 H 1S 0.00002 0.00000 0.00003 0.00003 0.00000 77 2S 0.00044 0.00007 0.00050 0.00050 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00009 0.00001 0.00005 -0.00026 0.00000 82 2S -0.00047 0.00007 -0.00004 -0.00096 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 86 12 H 1S -0.00009 0.00001 -0.00026 0.00005 0.00000 87 2S -0.00047 0.00007 -0.00096 -0.00004 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 92 2S -0.00017 -0.00027 0.00000 -0.00027 0.00000 93 2PX -0.00074 -0.00029 0.00000 -0.00146 0.00000 94 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 95 2PZ -0.00074 -0.00146 0.00000 -0.00029 0.00000 96 3S -0.00138 -0.00252 0.00000 -0.00252 0.00001 97 3PX -0.00252 -0.00021 0.00000 -0.00503 0.00002 98 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 99 3PZ -0.00252 -0.00503 0.00000 -0.00021 0.00002 100 4XX 0.00001 0.00002 0.00000 0.00002 0.00000 101 4YY 0.00001 -0.00001 0.00000 -0.00001 0.00000 102 4ZZ 0.00001 0.00002 0.00000 0.00002 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00003 0.00004 0.00000 0.00004 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00009 -0.00026 0.00001 0.00005 0.00000 107 2S -0.00047 -0.00096 0.00007 -0.00004 0.00000 108 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00009 0.00005 0.00001 -0.00026 0.00000 112 2S -0.00047 -0.00004 0.00007 -0.00096 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 116 16 H 1S 0.00002 0.00003 0.00000 0.00003 0.00000 117 2S 0.00044 0.00050 0.00007 0.00050 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00026 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01747 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00636 0.00248 0.00292 0.00292 -0.00014 132 4PY -0.00636 0.00292 0.00248 0.00292 0.00023 133 4PZ -0.00636 0.00292 0.00292 0.00248 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 41 42 43 44 45 41 4YY 0.00038 42 4ZZ 0.00008 0.00038 43 4XY 0.00000 0.00000 0.00087 44 4XZ 0.00000 0.00000 0.00000 0.00087 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 46 6 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 47 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 48 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 52 2S -0.00070 0.00033 0.00022 0.00024 0.00024 53 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 57 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 58 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 59 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 60 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00001 0.00000 0.00000 0.00003 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00002 0.00000 0.00000 0.00004 69 3PZ 0.00002 0.00002 0.00000 0.00000 0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 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 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 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 0.00001 0.00000 0.00003 0.00000 97 3PX -0.00001 0.00002 0.00000 0.00004 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00001 0.00002 0.00000 0.00004 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 46 47 48 49 50 46 6 H 1S 0.20911 47 2S 0.08934 0.09546 48 3PX 0.00000 0.00000 0.00028 49 3PY 0.00000 0.00000 0.00000 0.00026 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 7 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 52 2S -0.00390 -0.00885 0.00000 0.00013 0.00008 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 55 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 56 8 H 1S -0.00032 -0.00390 0.00004 0.00005 0.00000 57 2S -0.00390 -0.00885 0.00008 0.00013 0.00000 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 67 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 68 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 69 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 87 2S 0.00006 0.00067 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20911 52 2S 0.08934 0.09546 53 3PX 0.00000 0.00000 0.00028 54 3PY 0.00000 0.00000 0.00000 0.00028 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 56 8 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 57 2S -0.00390 -0.00885 0.00008 0.00000 0.00013 58 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 66 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 67 3PX 0.00001 0.00007 0.00000 0.00000 0.00000 68 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 69 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 82 2S 0.00006 0.00067 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00005 -0.00004 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 112 2S 0.00006 0.00067 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20911 57 2S 0.08934 0.09546 58 3PX 0.00000 0.00000 0.00026 59 3PY 0.00000 0.00000 0.00000 0.00028 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00002 0.00044 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 68 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00050 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 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 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 0.00000 -0.00001 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00007 0.00000 0.00000 0.00000 99 3PZ -0.00026 -0.00096 0.00000 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 107 2S 0.00006 0.00067 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 61 62 63 64 65 61 9 C 1S 2.05229 62 2S -0.01197 0.30132 63 2PX 0.00000 0.00000 0.39852 64 2PY 0.00000 0.00000 0.00000 0.39852 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39852 66 3S -0.03485 0.24170 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 70 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 71 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 72 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00183 0.02960 0.03235 0.03234 0.03234 77 2S -0.00127 0.01606 0.01573 0.01751 0.01751 78 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 79 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 80 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 81 11 H 1S -0.00183 0.02960 0.03234 0.03235 0.03234 82 2S -0.00127 0.01606 0.01751 0.01573 0.01751 83 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 84 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 85 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 86 12 H 1S -0.00183 0.02960 0.03234 0.03234 0.03235 87 2S -0.00127 0.01606 0.01751 0.01751 0.01573 88 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 89 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 90 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 91 13 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 -0.00001 -0.00002 -0.00004 0.00000 94 2PY 0.00000 -0.00001 -0.00004 -0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 -0.00017 -0.00074 -0.00074 0.00000 97 3PX 0.00001 -0.00027 -0.00029 -0.00146 0.00000 98 3PY 0.00001 -0.00027 -0.00146 -0.00029 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00004 0.00004 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 -0.00007 -0.00004 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 -0.00004 -0.00007 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00857 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00857 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00857 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00759 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 66 67 68 69 70 66 3S 0.32705 67 3PX 0.00000 0.09281 68 3PY 0.00000 0.00000 0.09281 69 3PZ 0.00000 0.00000 0.00000 0.09281 70 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 71 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 72 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 77 2S 0.01983 0.01712 0.01753 0.01753 0.00033 78 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 79 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 80 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 81 11 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 82 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 83 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 84 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 85 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 86 12 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 87 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 88 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 89 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 90 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 91 13 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 92 2S -0.00017 -0.00027 -0.00027 0.00000 0.00000 93 2PX -0.00074 -0.00029 -0.00146 0.00000 0.00000 94 2PY -0.00074 -0.00146 -0.00029 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 96 3S -0.00138 -0.00252 -0.00252 0.00000 0.00001 97 3PX -0.00252 -0.00021 -0.00503 0.00000 0.00002 98 3PY -0.00252 -0.00503 -0.00021 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 100 4XX 0.00001 0.00002 0.00002 0.00000 0.00000 101 4YY 0.00001 0.00002 0.00002 0.00000 0.00000 102 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 103 4XY 0.00003 0.00004 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00002 0.00003 0.00003 0.00000 0.00000 107 2S 0.00044 0.00050 0.00050 0.00007 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00009 0.00005 -0.00026 0.00001 0.00000 112 2S -0.00047 -0.00004 -0.00096 0.00007 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00009 -0.00026 0.00005 0.00001 0.00000 117 2S -0.00047 -0.00096 -0.00004 0.00007 0.00000 118 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00026 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01747 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00636 0.00248 0.00292 0.00292 -0.00014 132 4PY -0.00636 0.00292 0.00248 0.00292 0.00023 133 4PZ -0.00636 0.00292 0.00292 0.00248 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 71 72 73 74 75 71 4YY 0.00038 72 4ZZ 0.00008 0.00038 73 4XY 0.00000 0.00000 0.00087 74 4XZ 0.00000 0.00000 0.00000 0.00087 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 76 10 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 77 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 78 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 79 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 80 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 81 11 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 82 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 83 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 87 2S -0.00070 0.00033 0.00022 0.00024 0.00024 88 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 90 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 91 13 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 0.00001 0.00003 0.00000 0.00000 97 3PX 0.00002 -0.00001 0.00004 0.00000 0.00000 98 3PY 0.00002 -0.00001 0.00004 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 76 77 78 79 80 76 10 H 1S 0.20911 77 2S 0.08934 0.09546 78 3PX 0.00000 0.00000 0.00026 79 3PY 0.00000 0.00000 0.00000 0.00028 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 81 11 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 82 2S -0.00390 -0.00885 0.00013 0.00008 0.00000 83 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00032 -0.00390 0.00005 0.00000 0.00004 87 2S -0.00390 -0.00885 0.00013 0.00000 0.00008 88 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 0.00000 -0.00001 0.00000 97 3PX 0.00005 -0.00004 0.00000 0.00000 0.00000 98 3PY -0.00026 -0.00096 0.00000 -0.00001 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S 0.00006 0.00067 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 81 82 83 84 85 81 11 H 1S 0.20911 82 2S 0.08934 0.09546 83 3PX 0.00000 0.00000 0.00028 84 3PY 0.00000 0.00000 0.00000 0.00026 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 86 12 H 1S -0.00032 -0.00390 0.00000 0.00005 0.00004 87 2S -0.00390 -0.00885 0.00000 0.00013 0.00008 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 90 3PZ 0.00005 0.00013 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00009 -0.00047 -0.00001 0.00000 0.00000 97 3PX -0.00026 -0.00096 -0.00001 0.00000 0.00000 98 3PY 0.00005 -0.00004 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 112 2S 0.00006 0.00067 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00013 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.20911 87 2S 0.08934 0.09546 88 3PX 0.00000 0.00000 0.00028 89 3PY 0.00000 0.00000 0.00000 0.00028 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00002 0.00044 0.00000 0.00000 0.00000 97 3PX 0.00003 0.00050 0.00000 0.00000 0.00000 98 3PY 0.00003 0.00050 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05229 92 2S -0.01197 0.30132 93 2PX 0.00000 0.00000 0.39852 94 2PY 0.00000 0.00000 0.00000 0.39852 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39852 96 3S -0.03485 0.24170 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.10734 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.10734 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10734 100 4XX -0.00118 -0.00473 0.00000 0.00000 0.00000 101 4YY -0.00118 -0.00473 0.00000 0.00000 0.00000 102 4ZZ -0.00118 -0.00473 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00183 0.02960 0.03234 0.03234 0.03235 107 2S -0.00127 0.01606 0.01751 0.01751 0.01573 108 3PX -0.00009 0.00104 -0.00004 0.00092 0.00090 109 3PY -0.00009 0.00104 0.00092 -0.00004 0.00090 110 3PZ -0.00009 0.00096 0.00078 0.00078 -0.00006 111 15 H 1S -0.00183 0.02960 0.03235 0.03234 0.03234 112 2S -0.00127 0.01606 0.01573 0.01751 0.01751 113 3PX -0.00009 0.00096 -0.00006 0.00078 0.00078 114 3PY -0.00009 0.00104 0.00090 -0.00004 0.00092 115 3PZ -0.00009 0.00104 0.00090 0.00092 -0.00004 116 16 H 1S -0.00183 0.02960 0.03234 0.03235 0.03234 117 2S -0.00127 0.01606 0.01751 0.01573 0.01751 118 3PX -0.00009 0.00104 -0.00004 0.00090 0.00092 119 3PY -0.00009 0.00096 0.00078 -0.00006 0.00078 120 3PZ -0.00009 0.00104 0.00092 0.00090 -0.00004 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 -0.00038 -0.00038 -0.00038 123 2PX 0.00000 -0.00011 -0.00017 -0.00031 -0.00031 124 2PY 0.00000 -0.00011 -0.00031 -0.00017 -0.00031 125 2PZ 0.00000 -0.00011 -0.00031 -0.00031 -0.00017 126 3S -0.00020 0.00255 0.00999 0.00999 0.00999 127 3PX -0.00059 0.00857 0.00428 0.01384 0.01384 128 3PY -0.00059 0.00857 0.01384 0.00428 0.01384 129 3PZ -0.00059 0.00857 0.01384 0.01384 0.00428 130 4S 0.00127 -0.00759 0.00323 0.00323 0.00323 131 4PX 0.00034 -0.00179 0.00105 0.00370 0.00370 132 4PY 0.00034 -0.00179 0.00370 0.00105 0.00370 133 4PZ 0.00034 -0.00179 0.00370 0.00370 0.00105 134 5XX 0.00000 0.00009 -0.00066 0.00071 0.00071 135 5YY 0.00000 0.00009 0.00071 -0.00066 0.00071 136 5ZZ 0.00000 0.00009 0.00071 0.00071 -0.00066 137 5XY -0.00008 0.00158 0.00057 0.00057 0.00366 138 5XZ -0.00008 0.00158 0.00057 0.00366 0.00057 139 5YZ -0.00008 0.00158 0.00366 0.00057 0.00057 96 97 98 99 100 96 3S 0.32705 97 3PX 0.00000 0.09281 98 3PY 0.00000 0.00000 0.09281 99 3PZ 0.00000 0.00000 0.00000 0.09281 100 4XX -0.00362 0.00000 0.00000 0.00000 0.00038 101 4YY -0.00362 0.00000 0.00000 0.00000 0.00008 102 4ZZ -0.00362 0.00000 0.00000 0.00000 0.00008 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.03861 0.02012 0.02012 0.02332 -0.00088 107 2S 0.01983 0.01753 0.01753 0.01712 -0.00070 108 3PX 0.00063 0.00014 0.00020 0.00023 0.00000 109 3PY 0.00063 0.00020 0.00014 0.00023 -0.00004 110 3PZ 0.00053 0.00016 0.00016 0.00017 -0.00003 111 15 H 1S 0.03861 0.02332 0.02012 0.02012 0.00009 112 2S 0.01983 0.01712 0.01753 0.01753 0.00033 113 3PX 0.00053 0.00017 0.00016 0.00016 0.00000 114 3PY 0.00063 0.00023 0.00014 0.00020 -0.00001 115 3PZ 0.00063 0.00023 0.00020 0.00014 -0.00001 116 16 H 1S 0.03861 0.02012 0.02332 0.02012 -0.00088 117 2S 0.01983 0.01753 0.01712 0.01753 -0.00070 118 3PX 0.00063 0.00014 0.00023 0.00020 0.00000 119 3PY 0.00053 0.00016 0.00017 0.00016 -0.00003 120 3PZ 0.00063 0.00020 0.00023 0.00014 -0.00004 121 17 P 1S 0.00002 0.00003 0.00003 0.00003 0.00000 122 2S -0.00058 -0.00118 -0.00118 -0.00118 0.00000 123 2PX -0.00066 -0.00010 -0.00062 -0.00062 0.00000 124 2PY -0.00066 -0.00062 -0.00010 -0.00062 0.00000 125 2PZ -0.00066 -0.00062 -0.00062 -0.00010 0.00000 126 3S -0.00026 0.00966 0.00966 0.00966 0.00019 127 3PX 0.01515 -0.00187 0.01222 0.01222 -0.00028 128 3PY 0.01515 0.01222 -0.00187 0.01222 0.00015 129 3PZ 0.01515 0.01222 0.01222 -0.00187 0.00015 130 4S -0.01747 0.00280 0.00280 0.00280 0.00020 131 4PX -0.00636 0.00248 0.00292 0.00292 -0.00014 132 4PY -0.00636 0.00292 0.00248 0.00292 0.00023 133 4PZ -0.00636 0.00292 0.00292 0.00248 0.00023 134 5XX 0.00027 -0.00151 0.00128 0.00128 -0.00001 135 5YY 0.00027 0.00128 -0.00151 0.00128 0.00001 136 5ZZ 0.00027 0.00128 0.00128 -0.00151 0.00001 137 5XY 0.00203 0.00001 0.00001 0.00178 -0.00001 138 5XZ 0.00203 0.00001 0.00178 0.00001 -0.00001 139 5YZ 0.00203 0.00178 0.00001 0.00001 -0.00006 101 102 103 104 105 101 4YY 0.00038 102 4ZZ 0.00008 0.00038 103 4XY 0.00000 0.00000 0.00087 104 4XZ 0.00000 0.00000 0.00000 0.00087 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 106 14 H 1S -0.00088 0.00009 0.00136 0.00130 0.00130 107 2S -0.00070 0.00033 0.00022 0.00024 0.00024 108 3PX -0.00004 -0.00001 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00001 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00088 -0.00088 0.00130 0.00130 0.00136 112 2S -0.00070 -0.00070 0.00024 0.00024 0.00022 113 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 114 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 115 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S 0.00009 -0.00088 0.00130 0.00136 0.00130 117 2S 0.00033 -0.00070 0.00024 0.00022 0.00024 118 3PX -0.00001 -0.00004 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 120 3PZ -0.00001 0.00000 -0.00002 0.00001 0.00001 121 17 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00002 -0.00002 -0.00002 123 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 124 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 125 2PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00001 126 3S 0.00019 0.00019 0.00060 0.00060 0.00060 127 3PX 0.00015 0.00015 0.00015 0.00015 0.00075 128 3PY -0.00028 0.00015 0.00015 0.00075 0.00015 129 3PZ 0.00015 -0.00028 0.00075 0.00015 0.00015 130 4S 0.00020 0.00020 0.00007 0.00007 0.00007 131 4PX 0.00023 0.00023 -0.00002 -0.00002 -0.00001 132 4PY -0.00014 0.00023 -0.00002 -0.00001 -0.00002 133 4PZ 0.00023 -0.00014 -0.00001 -0.00002 -0.00002 134 5XX 0.00001 0.00001 0.00001 0.00001 -0.00008 135 5YY -0.00001 0.00001 0.00001 -0.00008 0.00001 136 5ZZ 0.00001 -0.00001 -0.00008 0.00001 0.00001 137 5XY -0.00001 -0.00006 0.00010 0.00002 0.00002 138 5XZ -0.00006 -0.00001 0.00002 0.00010 0.00002 139 5YZ -0.00001 -0.00001 0.00002 0.00002 0.00010 106 107 108 109 110 106 14 H 1S 0.20911 107 2S 0.08934 0.09546 108 3PX 0.00000 0.00000 0.00028 109 3PY 0.00000 0.00000 0.00000 0.00028 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00032 -0.00390 0.00004 0.00000 0.00005 112 2S -0.00390 -0.00885 0.00008 0.00000 0.00013 113 3PX 0.00005 0.00013 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 116 16 H 1S -0.00032 -0.00390 0.00000 0.00004 0.00005 117 2S -0.00390 -0.00885 0.00000 0.00008 0.00013 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00006 0.00002 128 3PY -0.00058 -0.00493 0.00006 0.00004 0.00002 129 3PZ -0.00014 -0.00055 0.00001 0.00001 -0.00001 130 4S -0.00215 -0.00431 -0.00002 -0.00002 0.00002 131 4PX 0.00073 0.00079 0.00000 0.00006 0.00002 132 4PY 0.00073 0.00079 0.00006 0.00000 0.00002 133 4PZ -0.00145 -0.00223 -0.00001 -0.00001 -0.00002 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ -0.00002 -0.00042 0.00000 0.00000 0.00000 137 5XY 0.00014 0.00055 0.00001 0.00001 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.20911 112 2S 0.08934 0.09546 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00028 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 116 16 H 1S -0.00032 -0.00390 0.00005 0.00004 0.00000 117 2S -0.00390 -0.00885 0.00013 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00014 -0.00055 -0.00001 0.00001 0.00001 128 3PY -0.00058 -0.00493 0.00002 0.00004 0.00006 129 3PZ -0.00058 -0.00493 0.00002 0.00006 0.00004 130 4S -0.00215 -0.00431 0.00002 -0.00002 -0.00002 131 4PX -0.00145 -0.00223 -0.00002 -0.00001 -0.00001 132 4PY 0.00073 0.00079 0.00002 0.00000 0.00006 133 4PZ 0.00073 0.00079 0.00002 0.00006 0.00000 134 5XX -0.00002 -0.00042 0.00000 0.00000 0.00000 135 5YY 0.00006 0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ -0.00002 -0.00017 0.00000 0.00000 0.00000 139 5YZ 0.00014 0.00055 0.00000 0.00001 0.00001 116 117 118 119 120 116 16 H 1S 0.20911 117 2S 0.08934 0.09546 118 3PX 0.00000 0.00000 0.00028 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 121 17 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 122 2S 0.00000 0.00027 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 126 3S -0.00046 -0.00390 0.00001 0.00001 0.00001 127 3PX -0.00058 -0.00493 0.00004 0.00002 0.00006 128 3PY -0.00014 -0.00055 0.00001 -0.00001 0.00001 129 3PZ -0.00058 -0.00493 0.00006 0.00002 0.00004 130 4S -0.00215 -0.00431 -0.00002 0.00002 -0.00002 131 4PX 0.00073 0.00079 0.00000 0.00002 0.00006 132 4PY -0.00145 -0.00223 -0.00001 -0.00002 -0.00001 133 4PZ 0.00073 0.00079 0.00006 0.00002 0.00000 134 5XX 0.00006 0.00042 0.00000 0.00000 0.00000 135 5YY -0.00002 -0.00042 0.00000 0.00000 0.00000 136 5ZZ 0.00006 0.00042 0.00000 0.00000 0.00000 137 5XY -0.00002 -0.00017 0.00000 0.00000 0.00000 138 5XZ 0.00014 0.00055 0.00001 0.00000 0.00001 139 5YZ -0.00002 -0.00017 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 P 1S 2.14474 122 2S -0.14821 2.28870 123 2PX 0.00000 0.00000 2.04481 124 2PY 0.00000 0.00000 0.00000 2.04481 125 2PZ 0.00000 0.00000 0.00000 0.00000 2.04481 126 3S -0.00004 -0.07690 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 130 4S 0.00143 -0.03927 0.00000 0.00000 0.00000 131 4PX 0.00000 0.00000 -0.00411 0.00000 0.00000 132 4PY 0.00000 0.00000 0.00000 -0.00411 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00411 134 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 135 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 136 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.91132 127 3PX 0.00000 0.51060 128 3PY 0.00000 0.00000 0.51060 129 3PZ 0.00000 0.00000 0.00000 0.51060 130 4S 0.19995 0.00000 0.00000 0.00000 0.08860 131 4PX 0.00000 0.05793 0.00000 0.00000 0.00000 132 4PY 0.00000 0.00000 0.05793 0.00000 0.00000 133 4PZ 0.00000 0.00000 0.00000 0.05793 0.00000 134 5XX -0.00853 0.00000 0.00000 0.00000 -0.00120 135 5YY -0.00853 0.00000 0.00000 0.00000 -0.00120 136 5ZZ -0.00853 0.00000 0.00000 0.00000 -0.00120 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4PX 0.04368 132 4PY 0.00000 0.04368 133 4PZ 0.00000 0.00000 0.04368 134 5XX 0.00000 0.00000 0.00000 0.00638 135 5YY 0.00000 0.00000 0.00000 -0.00058 0.00638 136 5ZZ 0.00000 0.00000 0.00000 -0.00058 -0.00058 137 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 5ZZ 0.00638 137 5XY 0.00000 0.01565 138 5XZ 0.00000 0.00000 0.01565 139 5YZ 0.00000 0.00000 0.00000 0.01565 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99197 0.99599 0.99599 0.00000 2 2S 0.68071 0.34036 0.34036 0.00000 3 2PX 0.71158 0.35579 0.35579 0.00000 4 2PY 0.71158 0.35579 0.35579 0.00000 5 2PZ 0.71158 0.35579 0.35579 0.00000 6 3S 0.69074 0.34537 0.34537 0.00000 7 3PX 0.34135 0.17068 0.17068 0.00000 8 3PY 0.34135 0.17068 0.17068 0.00000 9 3PZ 0.34135 0.17068 0.17068 0.00000 10 4XX -0.01113 -0.00557 -0.00557 0.00000 11 4YY -0.01113 -0.00557 -0.00557 0.00000 12 4ZZ -0.01113 -0.00557 -0.00557 0.00000 13 4XY 0.00731 0.00365 0.00365 0.00000 14 4XZ 0.00731 0.00365 0.00365 0.00000 15 4YZ 0.00731 0.00365 0.00365 0.00000 16 2 H 1S 0.51538 0.25769 0.25769 0.00000 17 2S 0.27856 0.13928 0.13928 0.00000 18 3PX 0.00399 0.00199 0.00199 0.00000 19 3PY 0.00442 0.00221 0.00221 0.00000 20 3PZ 0.00442 0.00221 0.00221 0.00000 21 3 H 1S 0.51538 0.25769 0.25769 0.00000 22 2S 0.27856 0.13928 0.13928 0.00000 23 3PX 0.00442 0.00221 0.00221 0.00000 24 3PY 0.00399 0.00199 0.00199 0.00000 25 3PZ 0.00442 0.00221 0.00221 0.00000 26 4 H 1S 0.51538 0.25769 0.25769 0.00000 27 2S 0.27856 0.13928 0.13928 0.00000 28 3PX 0.00442 0.00221 0.00221 0.00000 29 3PY 0.00442 0.00221 0.00221 0.00000 30 3PZ 0.00399 0.00199 0.00199 0.00000 31 5 C 1S 1.99197 0.99599 0.99599 0.00000 32 2S 0.68071 0.34036 0.34036 0.00000 33 2PX 0.71158 0.35579 0.35579 0.00000 34 2PY 0.71158 0.35579 0.35579 0.00000 35 2PZ 0.71158 0.35579 0.35579 0.00000 36 3S 0.69074 0.34537 0.34537 0.00000 37 3PX 0.34135 0.17068 0.17068 0.00000 38 3PY 0.34135 0.17068 0.17068 0.00000 39 3PZ 0.34135 0.17068 0.17068 0.00000 40 4XX -0.01113 -0.00557 -0.00557 0.00000 41 4YY -0.01113 -0.00557 -0.00557 0.00000 42 4ZZ -0.01113 -0.00557 -0.00557 0.00000 43 4XY 0.00731 0.00365 0.00365 0.00000 44 4XZ 0.00731 0.00365 0.00365 0.00000 45 4YZ 0.00731 0.00365 0.00365 0.00000 46 6 H 1S 0.51538 0.25769 0.25769 0.00000 47 2S 0.27856 0.13928 0.13928 0.00000 48 3PX 0.00442 0.00221 0.00221 0.00000 49 3PY 0.00399 0.00199 0.00199 0.00000 50 3PZ 0.00442 0.00221 0.00221 0.00000 51 7 H 1S 0.51538 0.25769 0.25769 0.00000 52 2S 0.27856 0.13928 0.13928 0.00000 53 3PX 0.00442 0.00221 0.00221 0.00000 54 3PY 0.00442 0.00221 0.00221 0.00000 55 3PZ 0.00399 0.00199 0.00199 0.00000 56 8 H 1S 0.51538 0.25769 0.25769 0.00000 57 2S 0.27856 0.13928 0.13928 0.00000 58 3PX 0.00399 0.00199 0.00199 0.00000 59 3PY 0.00442 0.00221 0.00221 0.00000 60 3PZ 0.00442 0.00221 0.00221 0.00000 61 9 C 1S 1.99197 0.99599 0.99599 0.00000 62 2S 0.68071 0.34036 0.34036 0.00000 63 2PX 0.71158 0.35579 0.35579 0.00000 64 2PY 0.71158 0.35579 0.35579 0.00000 65 2PZ 0.71158 0.35579 0.35579 0.00000 66 3S 0.69074 0.34537 0.34537 0.00000 67 3PX 0.34135 0.17068 0.17068 0.00000 68 3PY 0.34135 0.17068 0.17068 0.00000 69 3PZ 0.34135 0.17068 0.17068 0.00000 70 4XX -0.01113 -0.00557 -0.00557 0.00000 71 4YY -0.01113 -0.00557 -0.00557 0.00000 72 4ZZ -0.01113 -0.00557 -0.00557 0.00000 73 4XY 0.00731 0.00365 0.00365 0.00000 74 4XZ 0.00731 0.00365 0.00365 0.00000 75 4YZ 0.00731 0.00365 0.00365 0.00000 76 10 H 1S 0.51538 0.25769 0.25769 0.00000 77 2S 0.27856 0.13928 0.13928 0.00000 78 3PX 0.00399 0.00199 0.00199 0.00000 79 3PY 0.00442 0.00221 0.00221 0.00000 80 3PZ 0.00442 0.00221 0.00221 0.00000 81 11 H 1S 0.51538 0.25769 0.25769 0.00000 82 2S 0.27856 0.13928 0.13928 0.00000 83 3PX 0.00442 0.00221 0.00221 0.00000 84 3PY 0.00399 0.00199 0.00199 0.00000 85 3PZ 0.00442 0.00221 0.00221 0.00000 86 12 H 1S 0.51538 0.25769 0.25769 0.00000 87 2S 0.27856 0.13928 0.13928 0.00000 88 3PX 0.00442 0.00221 0.00221 0.00000 89 3PY 0.00442 0.00221 0.00221 0.00000 90 3PZ 0.00399 0.00199 0.00199 0.00000 91 13 C 1S 1.99197 0.99599 0.99599 0.00000 92 2S 0.68071 0.34036 0.34036 0.00000 93 2PX 0.71158 0.35579 0.35579 0.00000 94 2PY 0.71158 0.35579 0.35579 0.00000 95 2PZ 0.71158 0.35579 0.35579 0.00000 96 3S 0.69074 0.34537 0.34537 0.00000 97 3PX 0.34135 0.17068 0.17068 0.00000 98 3PY 0.34135 0.17068 0.17068 0.00000 99 3PZ 0.34135 0.17068 0.17068 0.00000 100 4XX -0.01113 -0.00557 -0.00557 0.00000 101 4YY -0.01113 -0.00557 -0.00557 0.00000 102 4ZZ -0.01113 -0.00557 -0.00557 0.00000 103 4XY 0.00731 0.00365 0.00365 0.00000 104 4XZ 0.00731 0.00365 0.00365 0.00000 105 4YZ 0.00731 0.00365 0.00365 0.00000 106 14 H 1S 0.51538 0.25769 0.25769 0.00000 107 2S 0.27856 0.13928 0.13928 0.00000 108 3PX 0.00442 0.00221 0.00221 0.00000 109 3PY 0.00442 0.00221 0.00221 0.00000 110 3PZ 0.00399 0.00199 0.00199 0.00000 111 15 H 1S 0.51538 0.25769 0.25769 0.00000 112 2S 0.27856 0.13928 0.13928 0.00000 113 3PX 0.00399 0.00199 0.00199 0.00000 114 3PY 0.00442 0.00221 0.00221 0.00000 115 3PZ 0.00442 0.00221 0.00221 0.00000 116 16 H 1S 0.51538 0.25769 0.25769 0.00000 117 2S 0.27856 0.13928 0.13928 0.00000 118 3PX 0.00442 0.00221 0.00221 0.00000 119 3PY 0.00399 0.00199 0.00199 0.00000 120 3PZ 0.00442 0.00221 0.00221 0.00000 121 17 P 1S 1.99855 0.99927 0.99927 0.00000 122 2S 1.98950 0.99475 0.99475 0.00000 123 2PX 1.98891 0.99445 0.99445 0.00000 124 2PY 1.98891 0.99445 0.99445 0.00000 125 2PZ 1.98891 0.99445 0.99445 0.00000 126 3S 1.21035 0.60517 0.60517 0.00000 127 3PX 0.79631 0.39816 0.39816 0.00000 128 3PY 0.79631 0.39816 0.39816 0.00000 129 3PZ 0.79631 0.39816 0.39816 0.00000 130 4S 0.14997 0.07498 0.07498 0.00000 131 4PX 0.13227 0.06614 0.06614 0.00000 132 4PY 0.13227 0.06614 0.06614 0.00000 133 4PZ 0.13227 0.06614 0.06614 0.00000 134 5XX 0.00067 0.00033 0.00033 0.00000 135 5YY 0.00067 0.00033 0.00033 0.00000 136 5ZZ 0.00067 0.00033 0.00033 0.00000 137 5XY 0.05765 0.02883 0.02883 0.00000 138 5XZ 0.05765 0.02883 0.02883 0.00000 139 5YZ 0.05765 0.02883 0.02883 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135507 0.377518 0.377518 0.377518 -0.032276 -0.001797 2 H 0.377518 0.484062 -0.016356 -0.016356 -0.001797 0.000786 3 H 0.377518 -0.016356 0.484062 -0.016356 -0.001797 -0.000138 4 H 0.377518 -0.016356 -0.016356 0.484062 0.001670 0.000006 5 C -0.032276 -0.001797 -0.001797 0.001670 5.135507 0.377518 6 H -0.001797 0.000786 -0.000138 0.000006 0.377518 0.484062 7 H 0.001670 0.000006 0.000006 -0.000029 0.377518 -0.016356 8 H -0.001797 -0.000138 0.000786 0.000006 0.377518 -0.016356 9 C -0.032276 -0.001797 0.001670 -0.001797 -0.032276 -0.001797 10 H -0.001797 -0.000138 0.000006 0.000786 0.001670 0.000006 11 H 0.001670 0.000006 -0.000029 0.000006 -0.001797 -0.000138 12 H -0.001797 0.000786 0.000006 -0.000138 -0.001797 0.000786 13 C -0.032276 0.001670 -0.001797 -0.001797 -0.032276 0.001670 14 H -0.001797 0.000006 0.000786 -0.000138 -0.001797 0.000006 15 H 0.001670 -0.000029 0.000006 0.000006 -0.001797 0.000006 16 H -0.001797 0.000006 -0.000138 0.000786 0.001670 -0.000029 17 P 0.345273 -0.021462 -0.021462 -0.021462 0.345273 -0.021462 7 8 9 10 11 12 1 C 0.001670 -0.001797 -0.032276 -0.001797 0.001670 -0.001797 2 H 0.000006 -0.000138 -0.001797 -0.000138 0.000006 0.000786 3 H 0.000006 0.000786 0.001670 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001797 0.000786 0.000006 -0.000138 5 C 0.377518 0.377518 -0.032276 0.001670 -0.001797 -0.001797 6 H -0.016356 -0.016356 -0.001797 0.000006 -0.000138 0.000786 7 H 0.484062 -0.016356 -0.001797 0.000006 0.000786 -0.000138 8 H -0.016356 0.484062 0.001670 -0.000029 0.000006 0.000006 9 C -0.001797 0.001670 5.135507 0.377518 0.377518 0.377518 10 H 0.000006 -0.000029 0.377518 0.484062 -0.016356 -0.016356 11 H 0.000786 0.000006 0.377518 -0.016356 0.484062 -0.016356 12 H -0.000138 0.000006 0.377518 -0.016356 -0.016356 0.484062 13 C -0.001797 -0.001797 -0.032276 -0.001797 -0.001797 0.001670 14 H -0.000138 0.000786 0.001670 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001797 -0.000138 0.000786 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021462 -0.021462 0.345273 -0.021462 -0.021462 -0.021462 13 14 15 16 17 1 C -0.032276 -0.001797 0.001670 -0.001797 0.345273 2 H 0.001670 0.000006 -0.000029 0.000006 -0.021462 3 H -0.001797 0.000786 0.000006 -0.000138 -0.021462 4 H -0.001797 -0.000138 0.000006 0.000786 -0.021462 5 C -0.032276 -0.001797 -0.001797 0.001670 0.345273 6 H 0.001670 0.000006 0.000006 -0.000029 -0.021462 7 H -0.001797 -0.000138 0.000786 0.000006 -0.021462 8 H -0.001797 0.000786 -0.000138 0.000006 -0.021462 9 C -0.032276 0.001670 -0.001797 -0.001797 0.345273 10 H -0.001797 0.000006 -0.000138 0.000786 -0.021462 11 H -0.001797 0.000006 0.000786 -0.000138 -0.021462 12 H 0.001670 -0.000029 0.000006 0.000006 -0.021462 13 C 5.135507 0.377518 0.377518 0.377518 0.345273 14 H 0.377518 0.484062 -0.016356 -0.016356 -0.021462 15 H 0.377518 -0.016356 0.484062 -0.016356 -0.021462 16 H 0.377518 -0.016356 -0.016356 0.484062 -0.021462 17 P 0.345273 -0.021462 -0.021462 -0.021462 13.152245 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 P 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.510735 0.000000 2 H 0.193227 0.000000 3 H 0.193227 0.000000 4 H 0.193227 0.000000 5 C -0.510735 0.000000 6 H 0.193227 0.000000 7 H 0.193227 0.000000 8 H 0.193227 0.000000 9 C -0.510735 0.000000 10 H 0.193227 0.000000 11 H 0.193227 0.000000 12 H 0.193227 0.000000 13 C -0.510735 0.000000 14 H 0.193227 0.000000 15 H 0.193227 0.000000 16 H 0.193227 0.000000 17 P 0.724210 0.000000 Sum of Mulliken charges = 1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.068947 0.000000 5 C 0.068947 0.000000 9 C 0.068947 0.000000 13 C 0.068947 0.000000 17 P 0.724210 0.000000 APT charges: 1 1 C -0.269929 2 H 0.068724 3 H 0.068724 4 H 0.068724 5 C -0.269929 6 H 0.068724 7 H 0.068724 8 H 0.068724 9 C -0.269929 10 H 0.068724 11 H 0.068724 12 H 0.068724 13 C -0.269929 14 H 0.068724 15 H 0.068724 16 H 0.068724 17 P 1.255031 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063758 5 C -0.063758 9 C -0.063758 13 C -0.063758 17 P 1.255031 Electronic spatial extent (au): = 603.0462 Charge= 1.0000 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= -31.2640 YY= -31.2640 ZZ= -31.2640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 1.9821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8261 YYYY= -246.8261 ZZZZ= -246.8261 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3918 XXZZ= -74.3918 YYZZ= -74.3918 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626941896728D+02 E-N=-1.693606267175D+03 KE= 4.978551301388D+02 Symmetry A KE= 2.853338967657D+02 Symmetry B1 KE= 7.084041112437D+01 Symmetry B2 KE= 7.084041112437D+01 Symmetry B3 KE= 7.084041112437D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342787 106.043705 2 (T2)--O -10.376117 15.881638 3 (T2)--O -10.376117 15.881638 4 (T2)--O -10.376117 15.881638 5 (A1)--O -10.376112 15.882445 6 (A1)--O -6.808215 15.682437 7 (T2)--O -4.969758 14.704854 8 (T2)--O -4.969758 14.704854 9 (T2)--O -4.969758 14.704854 10 (A1)--O -0.992804 1.499408 11 (T2)--O -0.890879 1.374226 12 (T2)--O -0.890879 1.374226 13 (T2)--O -0.890879 1.374226 14 (A1)--O -0.733003 1.627621 15 (T2)--O -0.633788 1.029763 16 (T2)--O -0.633788 1.029763 17 (T2)--O -0.633788 1.029763 18 (E)--O -0.602290 0.965667 19 (E)--O -0.602290 0.965667 20 (T1)--O -0.578778 1.048187 21 (T1)--O -0.578778 1.048187 22 (T1)--O -0.578778 1.048187 23 (T2)--O -0.539291 1.381538 24 (T2)--O -0.539291 1.381538 25 (T2)--O -0.539291 1.381538 26 (T2)--V -0.110058 1.504105 27 (T2)--V -0.110058 1.504105 28 (T2)--V -0.110058 1.504105 29 (A1)--V -0.101561 0.892993 30 (A1)--V -0.050908 2.726531 31 (E)--V -0.041293 0.829352 32 (E)--V -0.041293 0.829352 33 (T2)--V -0.038267 0.862836 34 (T2)--V -0.038267 0.862836 35 (T2)--V -0.038267 0.862836 36 (T2)--V 0.006375 1.143512 37 (T2)--V 0.006375 1.143512 38 (T2)--V 0.006375 1.143512 39 (T1)--V 0.025581 1.012215 40 (T1)--V 0.025581 1.012215 41 (T1)--V 0.025581 1.012215 42 (T2)--V 0.197251 1.952125 43 (T2)--V 0.197251 1.952125 44 (T2)--V 0.197251 1.952125 45 (E)--V 0.247592 1.735084 46 (E)--V 0.247592 1.735084 47 (A1)--V 0.296706 1.650441 48 (T2)--V 0.435765 1.925303 49 (T2)--V 0.435765 1.925303 50 (T2)--V 0.435765 1.925303 51 (T2)--V 0.467343 1.878323 52 (T2)--V 0.467343 1.878323 53 (T2)--V 0.467343 1.878323 54 (A1)--V 0.474010 1.859804 55 (E)--V 0.569684 1.890879 56 (E)--V 0.569684 1.890879 57 (T1)--V 0.576935 1.779514 58 (T1)--V 0.576935 1.779514 59 (T1)--V 0.576935 1.779514 60 (T2)--V 0.685469 2.264992 61 (T2)--V 0.685469 2.264992 62 (T2)--V 0.685469 2.264992 63 (T1)--V 0.697373 2.477498 64 (T1)--V 0.697373 2.477498 65 (T1)--V 0.697373 2.477498 66 (A1)--V 0.711062 2.552134 67 (T2)--V 0.716260 2.657991 68 (T2)--V 0.716260 2.657991 69 (T2)--V 0.716260 2.657991 70 (E)--V 0.741118 2.422283 71 (E)--V 0.741118 2.422283 72 (T2)--V 0.816219 2.752963 73 (T2)--V 0.816219 2.752963 74 (T2)--V 0.816219 2.752963 75 (T2)--V 1.095788 2.254802 76 (T2)--V 1.095788 2.254802 77 (T2)--V 1.095788 2.254802 78 (T1)--V 1.228258 2.454590 79 (T1)--V 1.228258 2.454590 80 (T1)--V 1.228258 2.454590 81 (A1)--V 1.238265 2.314738 82 (E)--V 1.307289 2.554120 83 (E)--V 1.307289 2.554120 84 (T2)--V 1.505803 2.729449 85 (T2)--V 1.505803 2.729449 86 (T2)--V 1.505803 2.729449 87 (A1)--V 1.751193 3.728270 88 (T1)--V 1.852297 2.841551 89 (T1)--V 1.852297 2.841551 90 (T1)--V 1.852297 2.841551 91 (A2)--V 1.853278 2.835618 92 (E)--V 1.874327 3.113397 93 (E)--V 1.874327 3.113397 94 (T2)--V 1.880054 3.197139 95 (T2)--V 1.880054 3.197139 96 (T2)--V 1.880054 3.197139 97 (T1)--V 1.932741 3.277240 98 (T1)--V 1.932741 3.277240 99 (T1)--V 1.932741 3.277240 100 (T2)--V 1.965494 3.591923 101 (T2)--V 1.965494 3.591923 102 (T2)--V 1.965494 3.591923 103 (T1)--V 2.146877 3.208727 104 (T1)--V 2.146877 3.208727 105 (T1)--V 2.146877 3.208727 106 (T2)--V 2.191199 3.328116 107 (T2)--V 2.191199 3.328116 108 (T2)--V 2.191199 3.328116 109 (E)--V 2.194206 3.379425 110 (E)--V 2.194206 3.379425 111 (A1)--V 2.419613 3.507192 112 (T2)--V 2.475051 3.540425 113 (T2)--V 2.475051 3.540425 114 (T2)--V 2.475051 3.540425 115 (E)--V 2.611410 3.784031 116 (E)--V 2.611410 3.784031 117 (T1)--V 2.653721 3.780660 118 (T1)--V 2.653721 3.780660 119 (T1)--V 2.653721 3.780660 120 (T2)--V 2.673935 3.825476 121 (T2)--V 2.673935 3.825476 122 (T2)--V 2.673935 3.825476 123 (A1)--V 2.958385 5.191113 124 (T2)--V 3.006645 4.925933 125 (T2)--V 3.006645 4.925933 126 (T2)--V 3.006645 4.925933 127 (T2)--V 3.224627 5.073433 128 (T2)--V 3.224627 5.073433 129 (T2)--V 3.224627 5.073433 130 (E)--V 3.243388 5.076301 131 (E)--V 3.243388 5.076301 132 (T1)--V 3.251595 5.055410 133 (T1)--V 3.251595 5.055410 134 (T1)--V 3.251595 5.055410 135 (A1)--V 3.349909 10.516918 136 (A1)--V 4.262498 9.986683 137 (T2)--V 4.273479 10.005218 138 (T2)--V 4.273479 10.005218 139 (T2)--V 4.273479 10.005218 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -77.342787 106.043705 2 (T2)--O -10.376117 15.881638 3 (T2)--O -10.376117 15.881638 4 (T2)--O -10.376117 15.881638 5 (A1)--O -10.376112 15.882445 6 (A1)--O -6.808215 15.682437 7 (T2)--O -4.969758 14.704854 8 (T2)--O -4.969758 14.704854 9 (T2)--O -4.969758 14.704854 10 (A1)--O -0.992804 1.499408 11 (T2)--O -0.890879 1.374226 12 (T2)--O -0.890879 1.374226 13 (T2)--O -0.890879 1.374226 14 (A1)--O -0.733003 1.627621 15 (T2)--O -0.633788 1.029763 16 (T2)--O -0.633788 1.029763 17 (T2)--O -0.633788 1.029763 18 (E)--O -0.602290 0.965667 19 (E)--O -0.602290 0.965667 20 (T1)--O -0.578778 1.048187 21 (T1)--O -0.578778 1.048187 22 (T1)--O -0.578778 1.048187 23 (T2)--O -0.539291 1.381538 24 (T2)--O -0.539291 1.381538 25 (T2)--O -0.539291 1.381538 26 (T2)--V -0.110058 1.504105 27 (T2)--V -0.110058 1.504105 28 (T2)--V -0.110058 1.504105 29 (A1)--V -0.101561 0.892993 30 (A1)--V -0.050908 2.726531 31 (E)--V -0.041293 0.829352 32 (E)--V -0.041293 0.829352 33 (T2)--V -0.038267 0.862836 34 (T2)--V -0.038267 0.862836 35 (T2)--V -0.038267 0.862836 36 (T2)--V 0.006375 1.143512 37 (T2)--V 0.006375 1.143512 38 (T2)--V 0.006375 1.143512 39 (T1)--V 0.025581 1.012215 40 (T1)--V 0.025581 1.012215 41 (T1)--V 0.025581 1.012215 42 (T2)--V 0.197251 1.952125 43 (T2)--V 0.197251 1.952125 44 (T2)--V 0.197251 1.952125 45 (E)--V 0.247592 1.735084 46 (E)--V 0.247592 1.735084 47 (A1)--V 0.296706 1.650441 48 (T2)--V 0.435765 1.925303 49 (T2)--V 0.435765 1.925303 50 (T2)--V 0.435765 1.925303 51 (T2)--V 0.467343 1.878323 52 (T2)--V 0.467343 1.878323 53 (T2)--V 0.467343 1.878323 54 (A1)--V 0.474010 1.859804 55 (E)--V 0.569684 1.890879 56 (E)--V 0.569684 1.890879 57 (T1)--V 0.576935 1.779514 58 (T1)--V 0.576935 1.779514 59 (T1)--V 0.576935 1.779514 60 (T2)--V 0.685469 2.264992 61 (T2)--V 0.685469 2.264992 62 (T2)--V 0.685469 2.264992 63 (T1)--V 0.697373 2.477498 64 (T1)--V 0.697373 2.477498 65 (T1)--V 0.697373 2.477498 66 (A1)--V 0.711062 2.552134 67 (T2)--V 0.716260 2.657991 68 (T2)--V 0.716260 2.657991 69 (T2)--V 0.716260 2.657991 70 (E)--V 0.741118 2.422283 71 (E)--V 0.741118 2.422283 72 (T2)--V 0.816219 2.752963 73 (T2)--V 0.816219 2.752963 74 (T2)--V 0.816219 2.752963 75 (T2)--V 1.095788 2.254802 76 (T2)--V 1.095788 2.254802 77 (T2)--V 1.095788 2.254802 78 (T1)--V 1.228258 2.454590 79 (T1)--V 1.228258 2.454590 80 (T1)--V 1.228258 2.454590 81 (A1)--V 1.238265 2.314738 82 (E)--V 1.307289 2.554120 83 (E)--V 1.307289 2.554120 84 (T2)--V 1.505803 2.729449 85 (T2)--V 1.505803 2.729449 86 (T2)--V 1.505803 2.729449 87 (A1)--V 1.751193 3.728270 88 (T1)--V 1.852297 2.841551 89 (T1)--V 1.852297 2.841551 90 (T1)--V 1.852297 2.841551 91 (A2)--V 1.853278 2.835618 92 (E)--V 1.874327 3.113397 93 (E)--V 1.874327 3.113397 94 (T2)--V 1.880054 3.197139 95 (T2)--V 1.880054 3.197139 96 (T2)--V 1.880054 3.197139 97 (T1)--V 1.932741 3.277240 98 (T1)--V 1.932741 3.277240 99 (T1)--V 1.932741 3.277240 100 (T2)--V 1.965494 3.591923 101 (T2)--V 1.965494 3.591923 102 (T2)--V 1.965494 3.591923 103 (T1)--V 2.146877 3.208727 104 (T1)--V 2.146877 3.208727 105 (T1)--V 2.146877 3.208727 106 (T2)--V 2.191199 3.328116 107 (T2)--V 2.191199 3.328116 108 (T2)--V 2.191199 3.328116 109 (E)--V 2.194206 3.379425 110 (E)--V 2.194206 3.379425 111 (A1)--V 2.419613 3.507192 112 (T2)--V 2.475051 3.540425 113 (T2)--V 2.475051 3.540425 114 (T2)--V 2.475051 3.540425 115 (E)--V 2.611410 3.784031 116 (E)--V 2.611410 3.784031 117 (T1)--V 2.653721 3.780660 118 (T1)--V 2.653721 3.780660 119 (T1)--V 2.653721 3.780660 120 (T2)--V 2.673935 3.825476 121 (T2)--V 2.673935 3.825476 122 (T2)--V 2.673935 3.825476 123 (A1)--V 2.958385 5.191113 124 (T2)--V 3.006645 4.925933 125 (T2)--V 3.006645 4.925933 126 (T2)--V 3.006645 4.925933 127 (T2)--V 3.224627 5.073433 128 (T2)--V 3.224627 5.073433 129 (T2)--V 3.224627 5.073433 130 (E)--V 3.243388 5.076301 131 (E)--V 3.243388 5.076301 132 (T1)--V 3.251595 5.055410 133 (T1)--V 3.251595 5.055410 134 (T1)--V 3.251595 5.055410 135 (A1)--V 3.349909 10.516918 136 (A1)--V 4.262498 9.986683 137 (T2)--V 4.273479 10.005218 138 (T2)--V 4.273479 10.005218 139 (T2)--V 4.273479 10.005218 Total kinetic energy from orbitals= 4.978551301388D+02 Exact polarizability: 60.519 0.000 60.519 0.000 0.000 60.519 Approx polarizability: 83.290 0.000 83.290 0.000 0.000 83.290 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 H(1) 0.00000 0.00000 0.00000 0.00000 17 P(31) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PCH34 FREQ and MOs 631G Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 2 C 1 S Val( 2S) 1.20595 3 C 1 S Ryd( 3S) 0.00142 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.28201 6 C 1 px Ryd( 3p) 0.00146 7 C 1 py Val( 2p) 1.28201 8 C 1 py Ryd( 3p) 0.00146 9 C 1 pz Val( 2p) 1.28201 10 C 1 pz Ryd( 3p) 0.00146 11 C 1 dxy Ryd( 3d) 0.00094 12 C 1 dxz Ryd( 3d) 0.00094 13 C 1 dyz Ryd( 3d) 0.00094 14 C 1 dx2y2 Ryd( 3d) 0.00010 15 C 1 dz2 Ryd( 3d) 0.00010 16 H 2 S Val( 1S) 0.70113 17 H 2 S Ryd( 2S) 0.00056 18 H 2 px Ryd( 2p) 0.00014 19 H 2 py Ryd( 2p) 0.00017 20 H 2 pz Ryd( 2p) 0.00017 21 H 3 S Val( 1S) 0.70113 22 H 3 S Ryd( 2S) 0.00056 23 H 3 px Ryd( 2p) 0.00017 24 H 3 py Ryd( 2p) 0.00014 25 H 3 pz Ryd( 2p) 0.00017 26 H 4 S Val( 1S) 0.70113 27 H 4 S Ryd( 2S) 0.00056 28 H 4 px Ryd( 2p) 0.00017 29 H 4 py Ryd( 2p) 0.00017 30 H 4 pz Ryd( 2p) 0.00014 31 C 5 S Cor( 1S) 1.99942 32 C 5 S Val( 2S) 1.20595 33 C 5 S Ryd( 3S) 0.00142 34 C 5 S Ryd( 4S) 0.00001 35 C 5 px Val( 2p) 1.28201 36 C 5 px Ryd( 3p) 0.00146 37 C 5 py Val( 2p) 1.28201 38 C 5 py Ryd( 3p) 0.00146 39 C 5 pz Val( 2p) 1.28201 40 C 5 pz Ryd( 3p) 0.00146 41 C 5 dxy Ryd( 3d) 0.00094 42 C 5 dxz Ryd( 3d) 0.00094 43 C 5 dyz Ryd( 3d) 0.00094 44 C 5 dx2y2 Ryd( 3d) 0.00010 45 C 5 dz2 Ryd( 3d) 0.00010 46 H 6 S Val( 1S) 0.70113 47 H 6 S Ryd( 2S) 0.00056 48 H 6 px Ryd( 2p) 0.00017 49 H 6 py Ryd( 2p) 0.00014 50 H 6 pz Ryd( 2p) 0.00017 51 H 7 S Val( 1S) 0.70113 52 H 7 S Ryd( 2S) 0.00056 53 H 7 px Ryd( 2p) 0.00017 54 H 7 py Ryd( 2p) 0.00017 55 H 7 pz Ryd( 2p) 0.00014 56 H 8 S Val( 1S) 0.70113 57 H 8 S Ryd( 2S) 0.00056 58 H 8 px Ryd( 2p) 0.00014 59 H 8 py Ryd( 2p) 0.00017 60 H 8 pz Ryd( 2p) 0.00017 61 C 9 S Cor( 1S) 1.99942 62 C 9 S Val( 2S) 1.20595 63 C 9 S Ryd( 3S) 0.00142 64 C 9 S Ryd( 4S) 0.00001 65 C 9 px Val( 2p) 1.28201 66 C 9 px Ryd( 3p) 0.00146 67 C 9 py Val( 2p) 1.28201 68 C 9 py Ryd( 3p) 0.00146 69 C 9 pz Val( 2p) 1.28201 70 C 9 pz Ryd( 3p) 0.00146 71 C 9 dxy Ryd( 3d) 0.00094 72 C 9 dxz Ryd( 3d) 0.00094 73 C 9 dyz Ryd( 3d) 0.00094 74 C 9 dx2y2 Ryd( 3d) 0.00010 75 C 9 dz2 Ryd( 3d) 0.00010 76 H 10 S Val( 1S) 0.70113 77 H 10 S Ryd( 2S) 0.00056 78 H 10 px Ryd( 2p) 0.00014 79 H 10 py Ryd( 2p) 0.00017 80 H 10 pz Ryd( 2p) 0.00017 81 H 11 S Val( 1S) 0.70113 82 H 11 S Ryd( 2S) 0.00056 83 H 11 px Ryd( 2p) 0.00017 84 H 11 py Ryd( 2p) 0.00014 85 H 11 pz Ryd( 2p) 0.00017 86 H 12 S Val( 1S) 0.70113 87 H 12 S Ryd( 2S) 0.00056 88 H 12 px Ryd( 2p) 0.00017 89 H 12 py Ryd( 2p) 0.00017 90 H 12 pz Ryd( 2p) 0.00014 91 C 13 S Cor( 1S) 1.99942 92 C 13 S Val( 2S) 1.20595 93 C 13 S Ryd( 3S) 0.00142 94 C 13 S Ryd( 4S) 0.00001 95 C 13 px Val( 2p) 1.28201 96 C 13 px Ryd( 3p) 0.00146 97 C 13 py Val( 2p) 1.28201 98 C 13 py Ryd( 3p) 0.00146 99 C 13 pz Val( 2p) 1.28201 100 C 13 pz Ryd( 3p) 0.00146 101 C 13 dxy Ryd( 3d) 0.00094 102 C 13 dxz Ryd( 3d) 0.00094 103 C 13 dyz Ryd( 3d) 0.00094 104 C 13 dx2y2 Ryd( 3d) 0.00010 105 C 13 dz2 Ryd( 3d) 0.00010 106 H 14 S Val( 1S) 0.70113 107 H 14 S Ryd( 2S) 0.00056 108 H 14 px Ryd( 2p) 0.00017 109 H 14 py Ryd( 2p) 0.00017 110 H 14 pz Ryd( 2p) 0.00014 111 H 15 S Val( 1S) 0.70113 112 H 15 S Ryd( 2S) 0.00056 113 H 15 px Ryd( 2p) 0.00014 114 H 15 py Ryd( 2p) 0.00017 115 H 15 pz Ryd( 2p) 0.00017 116 H 16 S Val( 1S) 0.70113 117 H 16 S Ryd( 2S) 0.00056 118 H 16 px Ryd( 2p) 0.00017 119 H 16 py Ryd( 2p) 0.00014 120 H 16 pz Ryd( 2p) 0.00017 121 P 17 S Cor( 1S) 2.00000 122 P 17 S Cor( 2S) 1.99865 123 P 17 S Val( 3S) 1.03674 124 P 17 S Ryd( 4S) 0.00204 125 P 17 S Ryd( 5S) 0.00000 126 P 17 px Cor( 2p) 1.99983 127 P 17 px Val( 3p) 0.75050 128 P 17 px Ryd( 4p) 0.00056 129 P 17 py Cor( 2p) 1.99983 130 P 17 py Val( 3p) 0.75050 131 P 17 py Ryd( 4p) 0.00056 132 P 17 pz Cor( 2p) 1.99983 133 P 17 pz Val( 3p) 0.75050 134 P 17 pz Ryd( 4p) 0.00056 135 P 17 dxy Ryd( 3d) 0.01133 136 P 17 dxz Ryd( 3d) 0.01133 137 P 17 dyz Ryd( 3d) 0.01133 138 P 17 dx2y2 Ryd( 3d) 0.00449 139 P 17 dz2 Ryd( 3d) 0.00449 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06022 1.99942 5.05198 0.00882 7.06022 H 2 0.29783 0.00000 0.70113 0.00104 0.70217 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 C 5 -1.06022 1.99942 5.05198 0.00882 7.06022 H 6 0.29783 0.00000 0.70113 0.00104 0.70217 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 C 9 -1.06022 1.99942 5.05198 0.00882 7.06022 H 10 0.29783 0.00000 0.70113 0.00104 0.70217 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 C 13 -1.06022 1.99942 5.05198 0.00882 7.06022 H 14 0.29783 0.00000 0.70113 0.00104 0.70217 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 P 17 1.66694 9.99813 3.28825 0.04667 13.33306 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99971 -10.25525 2 C 1 S Val( 2S) 0.60297 -0.52899 3 C 1 S Ryd( 3S) 0.00071 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 0.64100 -0.31706 6 C 1 px Ryd( 3p) 0.00073 0.48998 7 C 1 py Val( 2p) 0.64100 -0.31706 8 C 1 py Ryd( 3p) 0.00073 0.48998 9 C 1 pz Val( 2p) 0.64100 -0.31706 10 C 1 pz Ryd( 3p) 0.00073 0.48998 11 C 1 dxy Ryd( 3d) 0.00047 2.23943 12 C 1 dxz Ryd( 3d) 0.00047 2.23943 13 C 1 dyz Ryd( 3d) 0.00047 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00005 1.75466 15 C 1 dz2 Ryd( 3d) 0.00005 1.75466 16 H 2 S Val( 1S) 0.35056 -0.07623 17 H 2 S Ryd( 2S) 0.00028 0.49628 18 H 2 px Ryd( 2p) 0.00007 2.35319 19 H 2 py Ryd( 2p) 0.00008 2.37138 20 H 2 pz Ryd( 2p) 0.00008 2.37138 21 H 3 S Val( 1S) 0.35056 -0.07623 22 H 3 S Ryd( 2S) 0.00028 0.49628 23 H 3 px Ryd( 2p) 0.00008 2.37138 24 H 3 py Ryd( 2p) 0.00007 2.35319 25 H 3 pz Ryd( 2p) 0.00008 2.37138 26 H 4 S Val( 1S) 0.35056 -0.07623 27 H 4 S Ryd( 2S) 0.00028 0.49628 28 H 4 px Ryd( 2p) 0.00008 2.37138 29 H 4 py Ryd( 2p) 0.00008 2.37138 30 H 4 pz Ryd( 2p) 0.00007 2.35319 31 C 5 S Cor( 1S) 0.99971 -10.25525 32 C 5 S Val( 2S) 0.60297 -0.52899 33 C 5 S Ryd( 3S) 0.00071 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 0.64100 -0.31706 36 C 5 px Ryd( 3p) 0.00073 0.48998 37 C 5 py Val( 2p) 0.64100 -0.31706 38 C 5 py Ryd( 3p) 0.00073 0.48998 39 C 5 pz Val( 2p) 0.64100 -0.31706 40 C 5 pz Ryd( 3p) 0.00073 0.48998 41 C 5 dxy Ryd( 3d) 0.00047 2.23943 42 C 5 dxz Ryd( 3d) 0.00047 2.23943 43 C 5 dyz Ryd( 3d) 0.00047 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00005 1.75466 45 C 5 dz2 Ryd( 3d) 0.00005 1.75466 46 H 6 S Val( 1S) 0.35056 -0.07623 47 H 6 S Ryd( 2S) 0.00028 0.49628 48 H 6 px Ryd( 2p) 0.00008 2.37138 49 H 6 py Ryd( 2p) 0.00007 2.35319 50 H 6 pz Ryd( 2p) 0.00008 2.37138 51 H 7 S Val( 1S) 0.35056 -0.07623 52 H 7 S Ryd( 2S) 0.00028 0.49628 53 H 7 px Ryd( 2p) 0.00008 2.37138 54 H 7 py Ryd( 2p) 0.00008 2.37138 55 H 7 pz Ryd( 2p) 0.00007 2.35319 56 H 8 S Val( 1S) 0.35056 -0.07623 57 H 8 S Ryd( 2S) 0.00028 0.49628 58 H 8 px Ryd( 2p) 0.00007 2.35319 59 H 8 py Ryd( 2p) 0.00008 2.37138 60 H 8 pz Ryd( 2p) 0.00008 2.37138 61 C 9 S Cor( 1S) 0.99971 -10.25525 62 C 9 S Val( 2S) 0.60297 -0.52899 63 C 9 S Ryd( 3S) 0.00071 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 0.64100 -0.31706 66 C 9 px Ryd( 3p) 0.00073 0.48998 67 C 9 py Val( 2p) 0.64100 -0.31706 68 C 9 py Ryd( 3p) 0.00073 0.48998 69 C 9 pz Val( 2p) 0.64100 -0.31706 70 C 9 pz Ryd( 3p) 0.00073 0.48998 71 C 9 dxy Ryd( 3d) 0.00047 2.23943 72 C 9 dxz Ryd( 3d) 0.00047 2.23943 73 C 9 dyz Ryd( 3d) 0.00047 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00005 1.75466 75 C 9 dz2 Ryd( 3d) 0.00005 1.75466 76 H 10 S Val( 1S) 0.35056 -0.07623 77 H 10 S Ryd( 2S) 0.00028 0.49628 78 H 10 px Ryd( 2p) 0.00007 2.35319 79 H 10 py Ryd( 2p) 0.00008 2.37138 80 H 10 pz Ryd( 2p) 0.00008 2.37138 81 H 11 S Val( 1S) 0.35056 -0.07623 82 H 11 S Ryd( 2S) 0.00028 0.49628 83 H 11 px Ryd( 2p) 0.00008 2.37138 84 H 11 py Ryd( 2p) 0.00007 2.35319 85 H 11 pz Ryd( 2p) 0.00008 2.37138 86 H 12 S Val( 1S) 0.35056 -0.07623 87 H 12 S Ryd( 2S) 0.00028 0.49628 88 H 12 px Ryd( 2p) 0.00008 2.37138 89 H 12 py Ryd( 2p) 0.00008 2.37138 90 H 12 pz Ryd( 2p) 0.00007 2.35319 91 C 13 S Cor( 1S) 0.99971 -10.25525 92 C 13 S Val( 2S) 0.60297 -0.52899 93 C 13 S Ryd( 3S) 0.00071 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 0.64100 -0.31706 96 C 13 px Ryd( 3p) 0.00073 0.48998 97 C 13 py Val( 2p) 0.64100 -0.31706 98 C 13 py Ryd( 3p) 0.00073 0.48998 99 C 13 pz Val( 2p) 0.64100 -0.31706 100 C 13 pz Ryd( 3p) 0.00073 0.48998 101 C 13 dxy Ryd( 3d) 0.00047 2.23943 102 C 13 dxz Ryd( 3d) 0.00047 2.23943 103 C 13 dyz Ryd( 3d) 0.00047 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00005 1.75466 105 C 13 dz2 Ryd( 3d) 0.00005 1.75466 106 H 14 S Val( 1S) 0.35056 -0.07623 107 H 14 S Ryd( 2S) 0.00028 0.49628 108 H 14 px Ryd( 2p) 0.00008 2.37138 109 H 14 py Ryd( 2p) 0.00008 2.37138 110 H 14 pz Ryd( 2p) 0.00007 2.35319 111 H 15 S Val( 1S) 0.35056 -0.07623 112 H 15 S Ryd( 2S) 0.00028 0.49628 113 H 15 px Ryd( 2p) 0.00007 2.35319 114 H 15 py Ryd( 2p) 0.00008 2.37138 115 H 15 pz Ryd( 2p) 0.00008 2.37138 116 H 16 S Val( 1S) 0.35056 -0.07623 117 H 16 S Ryd( 2S) 0.00028 0.49628 118 H 16 px Ryd( 2p) 0.00008 2.37138 119 H 16 py Ryd( 2p) 0.00007 2.35319 120 H 16 pz Ryd( 2p) 0.00008 2.37138 121 P 17 S Cor( 1S) 1.00000 -76.49148 122 P 17 S Cor( 2S) 0.99932 -7.46652 123 P 17 S Val( 3S) 0.51837 -0.56878 124 P 17 S Ryd( 4S) 0.00102 0.50108 125 P 17 S Ryd( 5S) 0.00000 3.25279 126 P 17 px Cor( 2p) 0.99991 -4.96013 127 P 17 px Val( 3p) 0.37525 -0.24745 128 P 17 px Ryd( 4p) 0.00028 0.22889 129 P 17 py Cor( 2p) 0.99991 -4.96013 130 P 17 py Val( 3p) 0.37525 -0.24745 131 P 17 py Ryd( 4p) 0.00028 0.22889 132 P 17 pz Cor( 2p) 0.99991 -4.96013 133 P 17 pz Val( 3p) 0.37525 -0.24745 134 P 17 pz Ryd( 4p) 0.00028 0.22889 135 P 17 dxy Ryd( 3d) 0.00567 0.87843 136 P 17 dxz Ryd( 3d) 0.00567 0.87843 137 P 17 dyz Ryd( 3d) 0.00567 0.87843 138 P 17 dx2y2 Ryd( 3d) 0.00224 0.65138 139 P 17 dz2 Ryd( 3d) 0.00224 0.65138 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.53011 0.99971 2.52599 0.00441 3.53011 H 2 0.14891 0.00000 0.35056 0.00052 0.35109 H 3 0.14891 0.00000 0.35056 0.00052 0.35109 H 4 0.14891 0.00000 0.35056 0.00052 0.35109 C 5 -0.53011 0.99971 2.52599 0.00441 3.53011 H 6 0.14891 0.00000 0.35056 0.00052 0.35109 H 7 0.14891 0.00000 0.35056 0.00052 0.35109 H 8 0.14891 0.00000 0.35056 0.00052 0.35109 C 9 -0.53011 0.99971 2.52599 0.00441 3.53011 H 10 0.14891 0.00000 0.35056 0.00052 0.35109 H 11 0.14891 0.00000 0.35056 0.00052 0.35109 H 12 0.14891 0.00000 0.35056 0.00052 0.35109 C 13 -0.53011 0.99971 2.52599 0.00441 3.53011 H 14 0.14891 0.00000 0.35056 0.00052 0.35109 H 15 0.14891 0.00000 0.35056 0.00052 0.35109 H 16 0.14891 0.00000 0.35056 0.00052 0.35109 P 17 0.83347 4.99907 1.64413 0.02334 6.66653 ======================================================================= * Total * 0.50000 8.99790 15.95484 0.04725 25.00000 Natural Population -------------------------------------------------------- Core 8.99790 ( 99.9767% of 9) Valence 15.95484 ( 99.7178% of 16) Natural Minimal Basis 24.95275 ( 99.8110% of 25) Natural Rydberg Basis 0.04725 ( 0.1890% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.60)2p( 1.92) H 2 1S( 0.35) H 3 1S( 0.35) H 4 1S( 0.35) C 5 [core]2S( 0.60)2p( 1.92) H 6 1S( 0.35) H 7 1S( 0.35) H 8 1S( 0.35) C 9 [core]2S( 0.60)2p( 1.92) H 10 1S( 0.35) H 11 1S( 0.35) H 12 1S( 0.35) C 13 [core]2S( 0.60)2p( 1.92) H 14 1S( 0.35) H 15 1S( 0.35) H 16 1S( 0.35) P 17 [core]3S( 0.52)3p( 1.13)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 24.86157 0.13843 9 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99790 ( 99.977% of 9) Valence Lewis 15.86367 ( 99.148% of 16) ================== ============================ Total Lewis 24.86157 ( 99.446% of 25) ----------------------------------------------------- Valence non-Lewis 0.11326 ( 0.453% of 25) Rydberg non-Lewis 0.02517 ( 0.101% of 25) ================== ============================ Total non-Lewis 0.13843 ( 0.554% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99192) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (0.99192) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (0.99192) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (0.99016) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (0.99192) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (0.99192) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (0.99192) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (0.99016) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (0.99192) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (0.99192) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (0.99192) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (0.99016) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (0.99192) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (0.99192) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (0.99192) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (0.99016) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (0.99971) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99971) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99971) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99971) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99932) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.99991) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99991) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.99991) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00057) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00047) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 28. (0.00047) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00008) RY*( 4) C 1 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 30. (0.00000) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 34. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 36. (0.00029) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 37. (0.00003) RY*( 2) H 2 s( 2.85%)p34.03( 97.15%) 38. (0.00002) RY*( 3) H 2 s( 0.98%)p99.99( 99.02%) 39. (0.00002) RY*( 4) H 2 s( 0.96%)p99.99( 99.04%) 40. (0.00029) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 41. (0.00002) RY*( 2) H 3 s( 1.03%)p95.74( 98.97%) 42. (0.00003) RY*( 3) H 3 s( 2.80%)p34.68( 97.20%) 43. (0.00002) RY*( 4) H 3 s( 0.96%)p99.99( 99.04%) 44. (0.00029) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 45. (0.00002) RY*( 2) H 4 s( 1.03%)p95.74( 98.97%) 46. (0.00002) RY*( 3) H 4 s( 1.01%)p97.71( 98.99%) 47. (0.00003) RY*( 4) H 4 s( 2.75%)p35.34( 97.25%) 48. (0.00057) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00047) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 50. (0.00047) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00008) RY*( 4) C 5 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 52. (0.00000) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 58. (0.00029) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 59. (0.00002) RY*( 2) H 6 s( 1.03%)p95.74( 98.97%) 60. (0.00003) RY*( 3) H 6 s( 2.80%)p34.68( 97.20%) 61. (0.00002) RY*( 4) H 6 s( 0.96%)p99.99( 99.04%) 62. (0.00029) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 63. (0.00002) RY*( 2) H 7 s( 1.03%)p95.74( 98.97%) 64. (0.00002) RY*( 3) H 7 s( 1.01%)p97.71( 98.99%) 65. (0.00003) RY*( 4) H 7 s( 2.75%)p35.34( 97.25%) 66. (0.00029) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 67. (0.00003) RY*( 2) H 8 s( 2.85%)p34.03( 97.15%) 68. (0.00002) RY*( 3) H 8 s( 0.98%)p99.99( 99.02%) 69. (0.00002) RY*( 4) H 8 s( 0.96%)p99.99( 99.04%) 70. (0.00057) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00047) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 72. (0.00047) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 73. (0.00008) RY*( 4) C 9 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 74. (0.00000) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 79. (0.00000) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 80. (0.00029) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 81. (0.00003) RY*( 2) H 10 s( 2.85%)p34.03( 97.15%) 82. (0.00002) RY*( 3) H 10 s( 0.98%)p99.99( 99.02%) 83. (0.00002) RY*( 4) H 10 s( 0.96%)p99.99( 99.04%) 84. (0.00029) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 85. (0.00002) RY*( 2) H 11 s( 1.03%)p95.74( 98.97%) 86. (0.00003) RY*( 3) H 11 s( 2.80%)p34.68( 97.20%) 87. (0.00002) RY*( 4) H 11 s( 0.96%)p99.99( 99.04%) 88. (0.00029) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 89. (0.00002) RY*( 2) H 12 s( 1.03%)p95.74( 98.97%) 90. (0.00002) RY*( 3) H 12 s( 1.01%)p97.71( 98.99%) 91. (0.00003) RY*( 4) H 12 s( 2.75%)p35.34( 97.25%) 92. (0.00057) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00047) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 94. (0.00047) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 95. (0.00008) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 96. (0.00000) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 100. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 102. (0.00029) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 103. (0.00002) RY*( 2) H 14 s( 1.03%)p95.74( 98.97%) 104. (0.00002) RY*( 3) H 14 s( 1.01%)p97.71( 98.99%) 105. (0.00003) RY*( 4) H 14 s( 2.75%)p35.34( 97.25%) 106. (0.00029) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 107. (0.00003) RY*( 2) H 15 s( 2.85%)p34.03( 97.15%) 108. (0.00002) RY*( 3) H 15 s( 0.98%)p99.99( 99.02%) 109. (0.00002) RY*( 4) H 15 s( 0.96%)p99.99( 99.04%) 110. (0.00029) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 111. (0.00002) RY*( 2) H 16 s( 1.03%)p95.74( 98.97%) 112. (0.00003) RY*( 3) H 16 s( 2.80%)p34.68( 97.20%) 113. (0.00002) RY*( 4) H 16 s( 0.96%)p99.99( 99.04%) 114. (0.00273) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00273) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00273) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00224) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00224) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00102) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00024) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1209 0.0000 0.0000 0.0000 0.0000 121. (0.00024) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 122. (0.00024) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00220) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00220) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00220) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.02172) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00220) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00220) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00220) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.02172) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00220) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00220) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00220) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.02172) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00220) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00220) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00220) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.02172) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 1.44 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 1.44 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 1.44 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 0.60 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 0.79 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 0.60 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 0.79 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 0.60 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 0.79 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 1.44 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 1.44 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 1.44 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 0.60 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 0.79 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 0.60 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 0.79 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 0.60 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 0.79 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 1.44 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 1.44 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 1.44 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 0.60 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 0.79 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 0.60 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 0.79 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 0.60 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 0.79 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 1.44 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 1.44 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 1.44 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 0.60 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 0.79 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 0.60 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 0.79 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 0.60 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 0.79 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.28 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.28 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.28 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.28 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.28 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.28 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.28 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.28 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.28 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.28 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.28 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.28 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.35 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.35 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.35 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.35 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 0.99192 -0.69149 139(v) 2. BD ( 1) C 1 - H 3 0.99192 -0.69149 135(v) 3. BD ( 1) C 1 - H 4 0.99192 -0.69149 131(v) 4. BD ( 1) C 1 - P 17 0.99016 -0.78619 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 0.99192 -0.69149 139(v) 6. BD ( 1) C 5 - H 7 0.99192 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 0.99192 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 0.99016 -0.78619 127(g),135(g),139(g),126(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 0.99192 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 0.99192 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 0.99192 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 0.99016 -0.78619 127(g),131(g),139(g),125(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 0.99192 -0.69149 135(v) 14. BD ( 1) C 13 - H 15 0.99192 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 0.99192 -0.69149 131(v) 16. BD ( 1) C 13 - P 17 0.99016 -0.78619 127(g),131(g),135(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 0.99971 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 0.99971 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 0.99971 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 0.99971 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 1.00000 -76.49148 22. CR ( 2) P 17 0.99932 -7.46627 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 0.99991 -4.96013 24. CR ( 4) P 17 0.99991 -4.96013 25. CR ( 5) P 17 0.99991 -4.96013 26. RY*( 1) C 1 0.00057 0.96579 27. RY*( 2) C 1 0.00047 0.65362 28. RY*( 3) C 1 0.00047 0.65362 29. RY*( 4) C 1 0.00008 0.83820 30. RY*( 5) C 1 0.00000 4.05542 31. RY*( 6) C 1 0.00001 2.03313 32. RY*( 7) C 1 0.00001 2.04860 33. RY*( 8) C 1 0.00001 2.05977 34. RY*( 9) C 1 0.00000 1.74787 35. RY*( 10) C 1 0.00000 1.74783 36. RY*( 1) H 2 0.00029 0.56860 37. RY*( 2) H 2 0.00003 2.32249 38. RY*( 3) H 2 0.00002 2.35032 39. RY*( 4) H 2 0.00002 2.34609 40. RY*( 1) H 3 0.00029 0.56860 41. RY*( 2) H 3 0.00002 2.34160 42. RY*( 3) H 3 0.00003 2.33081 43. RY*( 4) H 3 0.00002 2.34649 44. RY*( 1) H 4 0.00029 0.56860 45. RY*( 2) H 4 0.00002 2.34160 46. RY*( 3) H 4 0.00002 2.33811 47. RY*( 4) H 4 0.00003 2.33919 48. RY*( 1) C 5 0.00057 0.96579 49. RY*( 2) C 5 0.00047 0.65362 50. RY*( 3) C 5 0.00047 0.65362 51. RY*( 4) C 5 0.00008 0.83820 52. RY*( 5) C 5 0.00000 4.05542 53. RY*( 6) C 5 0.00001 2.03313 54. RY*( 7) C 5 0.00001 2.04860 55. RY*( 8) C 5 0.00001 2.05977 56. RY*( 9) C 5 0.00000 1.74787 57. RY*( 10) C 5 0.00000 1.74783 58. RY*( 1) H 6 0.00029 0.56860 59. RY*( 2) H 6 0.00002 2.34160 60. RY*( 3) H 6 0.00003 2.33081 61. RY*( 4) H 6 0.00002 2.34649 62. RY*( 1) H 7 0.00029 0.56860 63. RY*( 2) H 7 0.00002 2.34160 64. RY*( 3) H 7 0.00002 2.33811 65. RY*( 4) H 7 0.00003 2.33919 66. RY*( 1) H 8 0.00029 0.56860 67. RY*( 2) H 8 0.00003 2.32249 68. RY*( 3) H 8 0.00002 2.35032 69. RY*( 4) H 8 0.00002 2.34609 70. RY*( 1) C 9 0.00057 0.96579 71. RY*( 2) C 9 0.00047 0.65362 72. RY*( 3) C 9 0.00047 0.65362 73. RY*( 4) C 9 0.00008 0.83820 74. RY*( 5) C 9 0.00000 4.05542 75. RY*( 6) C 9 0.00001 2.03313 76. RY*( 7) C 9 0.00001 2.04860 77. RY*( 8) C 9 0.00001 2.05977 78. RY*( 9) C 9 0.00000 1.74787 79. RY*( 10) C 9 0.00000 1.74783 80. RY*( 1) H 10 0.00029 0.56860 81. RY*( 2) H 10 0.00003 2.32249 82. RY*( 3) H 10 0.00002 2.35032 83. RY*( 4) H 10 0.00002 2.34609 84. RY*( 1) H 11 0.00029 0.56860 85. RY*( 2) H 11 0.00002 2.34160 86. RY*( 3) H 11 0.00003 2.33081 87. RY*( 4) H 11 0.00002 2.34649 88. RY*( 1) H 12 0.00029 0.56860 89. RY*( 2) H 12 0.00002 2.34160 90. RY*( 3) H 12 0.00002 2.33811 91. RY*( 4) H 12 0.00003 2.33919 92. RY*( 1) C 13 0.00057 0.96579 93. RY*( 2) C 13 0.00047 0.65362 94. RY*( 3) C 13 0.00047 0.65362 95. RY*( 4) C 13 0.00008 0.83820 96. RY*( 5) C 13 0.00000 4.05542 97. RY*( 6) C 13 0.00001 2.03313 98. RY*( 7) C 13 0.00001 2.04860 99. RY*( 8) C 13 0.00001 2.05977 100. RY*( 9) C 13 0.00000 1.74787 101. RY*( 10) C 13 0.00000 1.74783 102. RY*( 1) H 14 0.00029 0.56860 103. RY*( 2) H 14 0.00002 2.34160 104. RY*( 3) H 14 0.00002 2.33811 105. RY*( 4) H 14 0.00003 2.33919 106. RY*( 1) H 15 0.00029 0.56860 107. RY*( 2) H 15 0.00003 2.32249 108. RY*( 3) H 15 0.00002 2.35032 109. RY*( 4) H 15 0.00002 2.34609 110. RY*( 1) H 16 0.00029 0.56860 111. RY*( 2) H 16 0.00002 2.34160 112. RY*( 3) H 16 0.00003 2.33081 113. RY*( 4) H 16 0.00002 2.34649 114. RY*( 1) P 17 0.00273 0.85512 115. RY*( 2) P 17 0.00273 0.85512 116. RY*( 3) P 17 0.00273 0.85512 117. RY*( 4) P 17 0.00224 0.65138 118. RY*( 5) P 17 0.00224 0.65138 119. RY*( 6) P 17 0.00102 0.50081 120. RY*( 7) P 17 0.00024 0.22987 121. RY*( 8) P 17 0.00024 0.22987 122. RY*( 9) P 17 0.00024 0.22987 123. RY*( 10) P 17 0.00000 3.25279 124. BD*( 1) C 1 - H 2 0.00220 0.27764 125. BD*( 1) C 1 - H 3 0.00220 0.27764 126. BD*( 1) C 1 - H 4 0.00220 0.27764 127. BD*( 1) C 1 - P 17 0.02172 0.03234 128. BD*( 1) C 5 - H 6 0.00220 0.27764 129. BD*( 1) C 5 - H 7 0.00220 0.27764 130. BD*( 1) C 5 - H 8 0.00220 0.27764 131. BD*( 1) C 5 - P 17 0.02172 0.03234 132. BD*( 1) C 9 - H 10 0.00220 0.27764 133. BD*( 1) C 9 - H 11 0.00220 0.27764 134. BD*( 1) C 9 - H 12 0.00220 0.27764 135. BD*( 1) C 9 - P 17 0.02172 0.03234 136. BD*( 1) C 13 - H 14 0.00220 0.27764 137. BD*( 1) C 13 - H 15 0.00220 0.27764 138. BD*( 1) C 13 - H 16 0.00220 0.27764 139. BD*( 1) C 13 - P 17 0.02172 0.03234 ------------------------------- Total Lewis 24.86157 ( 99.4463%) Valence non-Lewis 0.11326 ( 0.4531%) Rydberg non-Lewis 0.02517 ( 0.1007%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99971 -10.25525 2 C 1 S Val( 2S) 0.60297 -0.52899 3 C 1 S Ryd( 3S) 0.00071 1.00831 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 0.64100 -0.31706 6 C 1 px Ryd( 3p) 0.00073 0.48998 7 C 1 py Val( 2p) 0.64100 -0.31706 8 C 1 py Ryd( 3p) 0.00073 0.48998 9 C 1 pz Val( 2p) 0.64100 -0.31706 10 C 1 pz Ryd( 3p) 0.00073 0.48998 11 C 1 dxy Ryd( 3d) 0.00047 2.23943 12 C 1 dxz Ryd( 3d) 0.00047 2.23943 13 C 1 dyz Ryd( 3d) 0.00047 2.23943 14 C 1 dx2y2 Ryd( 3d) 0.00005 1.75466 15 C 1 dz2 Ryd( 3d) 0.00005 1.75466 16 H 2 S Val( 1S) 0.35056 -0.07623 17 H 2 S Ryd( 2S) 0.00028 0.49628 18 H 2 px Ryd( 2p) 0.00007 2.35319 19 H 2 py Ryd( 2p) 0.00008 2.37138 20 H 2 pz Ryd( 2p) 0.00008 2.37138 21 H 3 S Val( 1S) 0.35056 -0.07623 22 H 3 S Ryd( 2S) 0.00028 0.49628 23 H 3 px Ryd( 2p) 0.00008 2.37138 24 H 3 py Ryd( 2p) 0.00007 2.35319 25 H 3 pz Ryd( 2p) 0.00008 2.37138 26 H 4 S Val( 1S) 0.35056 -0.07623 27 H 4 S Ryd( 2S) 0.00028 0.49628 28 H 4 px Ryd( 2p) 0.00008 2.37138 29 H 4 py Ryd( 2p) 0.00008 2.37138 30 H 4 pz Ryd( 2p) 0.00007 2.35319 31 C 5 S Cor( 1S) 0.99971 -10.25525 32 C 5 S Val( 2S) 0.60297 -0.52899 33 C 5 S Ryd( 3S) 0.00071 1.00831 34 C 5 S Ryd( 4S) 0.00001 4.10828 35 C 5 px Val( 2p) 0.64100 -0.31706 36 C 5 px Ryd( 3p) 0.00073 0.48998 37 C 5 py Val( 2p) 0.64100 -0.31706 38 C 5 py Ryd( 3p) 0.00073 0.48998 39 C 5 pz Val( 2p) 0.64100 -0.31706 40 C 5 pz Ryd( 3p) 0.00073 0.48998 41 C 5 dxy Ryd( 3d) 0.00047 2.23943 42 C 5 dxz Ryd( 3d) 0.00047 2.23943 43 C 5 dyz Ryd( 3d) 0.00047 2.23943 44 C 5 dx2y2 Ryd( 3d) 0.00005 1.75466 45 C 5 dz2 Ryd( 3d) 0.00005 1.75466 46 H 6 S Val( 1S) 0.35056 -0.07623 47 H 6 S Ryd( 2S) 0.00028 0.49628 48 H 6 px Ryd( 2p) 0.00008 2.37138 49 H 6 py Ryd( 2p) 0.00007 2.35319 50 H 6 pz Ryd( 2p) 0.00008 2.37138 51 H 7 S Val( 1S) 0.35056 -0.07623 52 H 7 S Ryd( 2S) 0.00028 0.49628 53 H 7 px Ryd( 2p) 0.00008 2.37138 54 H 7 py Ryd( 2p) 0.00008 2.37138 55 H 7 pz Ryd( 2p) 0.00007 2.35319 56 H 8 S Val( 1S) 0.35056 -0.07623 57 H 8 S Ryd( 2S) 0.00028 0.49628 58 H 8 px Ryd( 2p) 0.00007 2.35319 59 H 8 py Ryd( 2p) 0.00008 2.37138 60 H 8 pz Ryd( 2p) 0.00008 2.37138 61 C 9 S Cor( 1S) 0.99971 -10.25525 62 C 9 S Val( 2S) 0.60297 -0.52899 63 C 9 S Ryd( 3S) 0.00071 1.00831 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 0.64100 -0.31706 66 C 9 px Ryd( 3p) 0.00073 0.48998 67 C 9 py Val( 2p) 0.64100 -0.31706 68 C 9 py Ryd( 3p) 0.00073 0.48998 69 C 9 pz Val( 2p) 0.64100 -0.31706 70 C 9 pz Ryd( 3p) 0.00073 0.48998 71 C 9 dxy Ryd( 3d) 0.00047 2.23943 72 C 9 dxz Ryd( 3d) 0.00047 2.23943 73 C 9 dyz Ryd( 3d) 0.00047 2.23943 74 C 9 dx2y2 Ryd( 3d) 0.00005 1.75466 75 C 9 dz2 Ryd( 3d) 0.00005 1.75466 76 H 10 S Val( 1S) 0.35056 -0.07623 77 H 10 S Ryd( 2S) 0.00028 0.49628 78 H 10 px Ryd( 2p) 0.00007 2.35319 79 H 10 py Ryd( 2p) 0.00008 2.37138 80 H 10 pz Ryd( 2p) 0.00008 2.37138 81 H 11 S Val( 1S) 0.35056 -0.07623 82 H 11 S Ryd( 2S) 0.00028 0.49628 83 H 11 px Ryd( 2p) 0.00008 2.37138 84 H 11 py Ryd( 2p) 0.00007 2.35319 85 H 11 pz Ryd( 2p) 0.00008 2.37138 86 H 12 S Val( 1S) 0.35056 -0.07623 87 H 12 S Ryd( 2S) 0.00028 0.49628 88 H 12 px Ryd( 2p) 0.00008 2.37138 89 H 12 py Ryd( 2p) 0.00008 2.37138 90 H 12 pz Ryd( 2p) 0.00007 2.35319 91 C 13 S Cor( 1S) 0.99971 -10.25525 92 C 13 S Val( 2S) 0.60297 -0.52899 93 C 13 S Ryd( 3S) 0.00071 1.00831 94 C 13 S Ryd( 4S) 0.00001 4.10828 95 C 13 px Val( 2p) 0.64100 -0.31706 96 C 13 px Ryd( 3p) 0.00073 0.48998 97 C 13 py Val( 2p) 0.64100 -0.31706 98 C 13 py Ryd( 3p) 0.00073 0.48998 99 C 13 pz Val( 2p) 0.64100 -0.31706 100 C 13 pz Ryd( 3p) 0.00073 0.48998 101 C 13 dxy Ryd( 3d) 0.00047 2.23943 102 C 13 dxz Ryd( 3d) 0.00047 2.23943 103 C 13 dyz Ryd( 3d) 0.00047 2.23943 104 C 13 dx2y2 Ryd( 3d) 0.00005 1.75466 105 C 13 dz2 Ryd( 3d) 0.00005 1.75466 106 H 14 S Val( 1S) 0.35056 -0.07623 107 H 14 S Ryd( 2S) 0.00028 0.49628 108 H 14 px Ryd( 2p) 0.00008 2.37138 109 H 14 py Ryd( 2p) 0.00008 2.37138 110 H 14 pz Ryd( 2p) 0.00007 2.35319 111 H 15 S Val( 1S) 0.35056 -0.07623 112 H 15 S Ryd( 2S) 0.00028 0.49628 113 H 15 px Ryd( 2p) 0.00007 2.35319 114 H 15 py Ryd( 2p) 0.00008 2.37138 115 H 15 pz Ryd( 2p) 0.00008 2.37138 116 H 16 S Val( 1S) 0.35056 -0.07623 117 H 16 S Ryd( 2S) 0.00028 0.49628 118 H 16 px Ryd( 2p) 0.00008 2.37138 119 H 16 py Ryd( 2p) 0.00007 2.35319 120 H 16 pz Ryd( 2p) 0.00008 2.37138 121 P 17 S Cor( 1S) 1.00000 -76.49148 122 P 17 S Cor( 2S) 0.99932 -7.46652 123 P 17 S Val( 3S) 0.51837 -0.56878 124 P 17 S Ryd( 4S) 0.00102 0.50108 125 P 17 S Ryd( 5S) 0.00000 3.25279 126 P 17 px Cor( 2p) 0.99991 -4.96013 127 P 17 px Val( 3p) 0.37525 -0.24745 128 P 17 px Ryd( 4p) 0.00028 0.22889 129 P 17 py Cor( 2p) 0.99991 -4.96013 130 P 17 py Val( 3p) 0.37525 -0.24745 131 P 17 py Ryd( 4p) 0.00028 0.22889 132 P 17 pz Cor( 2p) 0.99991 -4.96013 133 P 17 pz Val( 3p) 0.37525 -0.24745 134 P 17 pz Ryd( 4p) 0.00028 0.22889 135 P 17 dxy Ryd( 3d) 0.00567 0.87843 136 P 17 dxz Ryd( 3d) 0.00567 0.87843 137 P 17 dyz Ryd( 3d) 0.00567 0.87843 138 P 17 dx2y2 Ryd( 3d) 0.00224 0.65138 139 P 17 dz2 Ryd( 3d) 0.00224 0.65138 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.53011 0.99971 2.52599 0.00441 3.53011 H 2 0.14891 0.00000 0.35056 0.00052 0.35109 H 3 0.14891 0.00000 0.35056 0.00052 0.35109 H 4 0.14891 0.00000 0.35056 0.00052 0.35109 C 5 -0.53011 0.99971 2.52599 0.00441 3.53011 H 6 0.14891 0.00000 0.35056 0.00052 0.35109 H 7 0.14891 0.00000 0.35056 0.00052 0.35109 H 8 0.14891 0.00000 0.35056 0.00052 0.35109 C 9 -0.53011 0.99971 2.52599 0.00441 3.53011 H 10 0.14891 0.00000 0.35056 0.00052 0.35109 H 11 0.14891 0.00000 0.35056 0.00052 0.35109 H 12 0.14891 0.00000 0.35056 0.00052 0.35109 C 13 -0.53011 0.99971 2.52599 0.00441 3.53011 H 14 0.14891 0.00000 0.35056 0.00052 0.35109 H 15 0.14891 0.00000 0.35056 0.00052 0.35109 H 16 0.14891 0.00000 0.35056 0.00052 0.35109 P 17 0.83347 4.99907 1.64413 0.02334 6.66653 ======================================================================= * Total * 0.50000 8.99790 15.95484 0.04725 25.00000 Natural Population -------------------------------------------------------- Core 8.99790 ( 99.9767% of 9) Valence 15.95484 ( 99.7178% of 16) Natural Minimal Basis 24.95275 ( 99.8110% of 25) Natural Rydberg Basis 0.04725 ( 0.1890% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.60)2p( 1.92) H 2 1S( 0.35) H 3 1S( 0.35) H 4 1S( 0.35) C 5 [core]2S( 0.60)2p( 1.92) H 6 1S( 0.35) H 7 1S( 0.35) H 8 1S( 0.35) C 9 [core]2S( 0.60)2p( 1.92) H 10 1S( 0.35) H 11 1S( 0.35) H 12 1S( 0.35) C 13 [core]2S( 0.60)2p( 1.92) H 14 1S( 0.35) H 15 1S( 0.35) H 16 1S( 0.35) P 17 [core]3S( 0.52)3p( 1.13)3d( 0.02) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 24.86157 0.13843 9 16 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 8.99790 ( 99.977% of 9) Valence Lewis 15.86367 ( 99.148% of 16) ================== ============================ Total Lewis 24.86157 ( 99.446% of 25) ----------------------------------------------------- Valence non-Lewis 0.11326 ( 0.453% of 25) Rydberg non-Lewis 0.02517 ( 0.101% of 25) ================== ============================ Total non-Lewis 0.13843 ( 0.554% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99192) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 2. (0.99192) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 3. (0.99192) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 4. (0.99016) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (0.99192) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (0.99192) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (0.99192) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (0.99016) BD ( 1) C 5 - P 17 ( 59.57%) 0.7718* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (0.99192) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 10. (0.99192) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 11. (0.99192) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 12. (0.99016) BD ( 1) C 9 - P 17 ( 59.57%) 0.7718* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 13. (0.99192) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (0.99192) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (0.99192) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (0.99016) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 17. (0.99971) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.99971) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.99971) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.99971) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99932) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.99991) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99991) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.99991) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00057) RY*( 1) C 1 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 0.0106 0.3465 0.0106 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00047) RY*( 2) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1433 0.0021 28. (0.00047) RY*( 3) C 1 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 -0.1047 0.0021 -0.1433 29. (0.00008) RY*( 4) C 1 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 30. (0.00000) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 34. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 36. (0.00029) RY*( 1) H 2 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 -0.0989 -0.0989 37. (0.00003) RY*( 2) H 2 s( 2.85%)p34.03( 97.15%) 38. (0.00002) RY*( 3) H 2 s( 0.98%)p99.99( 99.02%) 39. (0.00002) RY*( 4) H 2 s( 0.96%)p99.99( 99.04%) 40. (0.00029) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.1671 -0.0989 41. (0.00002) RY*( 2) H 3 s( 1.03%)p95.74( 98.97%) 42. (0.00003) RY*( 3) H 3 s( 2.80%)p34.68( 97.20%) 43. (0.00002) RY*( 4) H 3 s( 0.96%)p99.99( 99.04%) 44. (0.00029) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 -0.0989 -0.1671 45. (0.00002) RY*( 2) H 4 s( 1.03%)p95.74( 98.97%) 46. (0.00002) RY*( 3) H 4 s( 1.01%)p97.71( 98.99%) 47. (0.00003) RY*( 4) H 4 s( 2.75%)p35.34( 97.25%) 48. (0.00057) RY*( 1) C 5 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 -0.0106 -0.3465 0.0106 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00047) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1433 -0.0021 50. (0.00047) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 0.1047 0.0021 -0.1433 51. (0.00008) RY*( 4) C 5 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 52. (0.00000) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 56. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 58. (0.00029) RY*( 1) H 6 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.1671 -0.0989 59. (0.00002) RY*( 2) H 6 s( 1.03%)p95.74( 98.97%) 60. (0.00003) RY*( 3) H 6 s( 2.80%)p34.68( 97.20%) 61. (0.00002) RY*( 4) H 6 s( 0.96%)p99.99( 99.04%) 62. (0.00029) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 0.0989 -0.1671 63. (0.00002) RY*( 2) H 7 s( 1.03%)p95.74( 98.97%) 64. (0.00002) RY*( 3) H 7 s( 1.01%)p97.71( 98.99%) 65. (0.00003) RY*( 4) H 7 s( 2.75%)p35.34( 97.25%) 66. (0.00029) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 0.0989 -0.0989 67. (0.00003) RY*( 2) H 8 s( 2.85%)p34.03( 97.15%) 68. (0.00002) RY*( 3) H 8 s( 0.98%)p99.99( 99.02%) 69. (0.00002) RY*( 4) H 8 s( 0.96%)p99.99( 99.04%) 70. (0.00057) RY*( 1) C 9 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 -0.0106 -0.3465 0.0106 0.3465 -0.0106 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 71. (0.00047) RY*( 2) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1433 0.0021 72. (0.00047) RY*( 3) C 9 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7818 0.2041 0.0994 -0.1047 -0.0021 0.1433 73. (0.00008) RY*( 4) C 9 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 74. (0.00000) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 79. (0.00000) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 80. (0.00029) RY*( 1) H 10 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1671 -0.0989 0.0989 81. (0.00003) RY*( 2) H 10 s( 2.85%)p34.03( 97.15%) 82. (0.00002) RY*( 3) H 10 s( 0.98%)p99.99( 99.02%) 83. (0.00002) RY*( 4) H 10 s( 0.96%)p99.99( 99.04%) 84. (0.00029) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.1671 0.0989 85. (0.00002) RY*( 2) H 11 s( 1.03%)p95.74( 98.97%) 86. (0.00003) RY*( 3) H 11 s( 2.80%)p34.68( 97.20%) 87. (0.00002) RY*( 4) H 11 s( 0.96%)p99.99( 99.04%) 88. (0.00029) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0989 -0.0989 0.1671 89. (0.00002) RY*( 2) H 12 s( 1.03%)p95.74( 98.97%) 90. (0.00002) RY*( 3) H 12 s( 1.01%)p97.71( 98.99%) 91. (0.00003) RY*( 4) H 12 s( 2.75%)p35.34( 97.25%) 92. (0.00057) RY*( 1) C 13 s( 61.16%)p 0.59( 36.06%)d 0.05( 2.78%) 0.0000 -0.0233 0.7797 0.0564 0.0106 0.3465 -0.0106 -0.3465 -0.0106 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 93. (0.00047) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6712 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1433 -0.0021 94. (0.00047) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7818 0.2041 -0.0994 0.1047 -0.0021 0.1433 95. (0.00008) RY*( 4) C 13 s( 23.39%)p 2.42( 56.64%)d 0.85( 19.97%) 96. (0.00000) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.26( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.71%)d17.05( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.57( 88.56%) 100. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.94( 98.07%) 101. (0.00000) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 102. (0.00029) RY*( 1) H 14 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.0989 0.1671 103. (0.00002) RY*( 2) H 14 s( 1.03%)p95.74( 98.97%) 104. (0.00002) RY*( 3) H 14 s( 1.01%)p97.71( 98.99%) 105. (0.00003) RY*( 4) H 14 s( 2.75%)p35.34( 97.25%) 106. (0.00029) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1671 0.0989 0.0989 107. (0.00003) RY*( 2) H 15 s( 2.85%)p34.03( 97.15%) 108. (0.00002) RY*( 3) H 15 s( 0.98%)p99.99( 99.02%) 109. (0.00002) RY*( 4) H 15 s( 0.96%)p99.99( 99.04%) 110. (0.00029) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0989 0.1671 0.0989 111. (0.00002) RY*( 2) H 16 s( 1.03%)p95.74( 98.97%) 112. (0.00003) RY*( 3) H 16 s( 2.80%)p34.68( 97.20%) 113. (0.00002) RY*( 4) H 16 s( 0.96%)p99.99( 99.04%) 114. (0.00273) RY*( 1) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00273) RY*( 2) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00273) RY*( 3) P 17 s( 0.00%)p 1.00( 2.60%)d37.49( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00224) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00224) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00102) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00024) RY*( 7) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.1209 0.0000 0.0000 0.0000 0.0000 121. (0.00024) RY*( 8) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 122. (0.00024) RY*( 9) P 17 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9926 0.0000 0.0000 0.0000 0.0000 0.1209 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00220) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 125. (0.00220) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 126. (0.00220) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 127. (0.02172) BD*( 1) C 1 - P 17 ( 40.43%) 0.6358* C 1 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 0.4988 -0.0091 0.4988 -0.0091 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00220) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00220) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0099 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00220) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.02172) BD*( 1) C 5 - P 17 ( 40.43%) 0.6358* C 5 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 -0.4988 0.0091 0.4988 -0.0091 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00220) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 133. (0.00220) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 134. (0.00220) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 135. (0.02172) BD*( 1) C 9 - P 17 ( 40.43%) 0.6358* C 9 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0091 0.4988 -0.0091 -0.4988 0.0091 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 136. (0.00220) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0099 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00220) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00220) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.02172) BD*( 1) C 13 - P 17 ( 40.43%) 0.6358* C 13 s( 25.24%)p 2.96( 74.67%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0091 -0.4988 0.0091 -0.4988 0.0091 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 54.5 134.5 54.0 133.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 315.5 54.0 316.6 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 124.8 45.0 123.8 45.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /139. BD*( 1) C 13 - P 17 1.44 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 1.44 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 1.44 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 0.60 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 0.79 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 0.60 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 0.79 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 0.60 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 0.79 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - P 17 1.44 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 1.44 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 1.44 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 0.60 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 0.79 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 0.60 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 0.79 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 0.60 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 0.79 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 1.44 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - P 17 1.44 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 1.44 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 0.60 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 0.79 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 0.60 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 0.79 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 0.60 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 0.79 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 1.44 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 1.44 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 1.44 0.72 0.041 16. BD ( 1) C 13 - P 17 /124. BD*( 1) C 1 - H 2 0.60 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 0.79 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 0.60 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 0.79 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 0.60 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 0.79 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.28 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.28 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.28 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.28 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.28 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.28 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.28 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.28 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.28 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.28 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.28 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.28 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.35 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.35 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.35 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.35 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 0.99192 -0.69149 139(v) 2. BD ( 1) C 1 - H 3 0.99192 -0.69149 135(v) 3. BD ( 1) C 1 - H 4 0.99192 -0.69149 131(v) 4. BD ( 1) C 1 - P 17 0.99016 -0.78619 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 0.99192 -0.69149 139(v) 6. BD ( 1) C 5 - H 7 0.99192 -0.69149 127(v) 7. BD ( 1) C 5 - H 8 0.99192 -0.69149 135(v) 8. BD ( 1) C 5 - P 17 0.99016 -0.78619 127(g),135(g),139(g),126(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 0.99192 -0.69149 131(v) 10. BD ( 1) C 9 - H 11 0.99192 -0.69149 127(v) 11. BD ( 1) C 9 - H 12 0.99192 -0.69149 139(v) 12. BD ( 1) C 9 - P 17 0.99016 -0.78619 127(g),131(g),139(g),125(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 0.99192 -0.69149 135(v) 14. BD ( 1) C 13 - H 15 0.99192 -0.69149 127(v) 15. BD ( 1) C 13 - H 16 0.99192 -0.69149 131(v) 16. BD ( 1) C 13 - P 17 0.99016 -0.78619 127(g),131(g),135(g),124(v) 128(v),134(v) 17. CR ( 1) C 1 0.99971 -10.25524 36(v),40(v),44(v) 18. CR ( 1) C 5 0.99971 -10.25524 58(v),62(v),66(v) 19. CR ( 1) C 9 0.99971 -10.25524 80(v),84(v),88(v) 20. CR ( 1) C 13 0.99971 -10.25524 102(v),106(v),110(v) 21. CR ( 1) P 17 1.00000 -76.49148 22. CR ( 2) P 17 0.99932 -7.46627 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 0.99991 -4.96013 24. CR ( 4) P 17 0.99991 -4.96013 25. CR ( 5) P 17 0.99991 -4.96013 26. RY*( 1) C 1 0.00057 0.96579 27. RY*( 2) C 1 0.00047 0.65362 28. RY*( 3) C 1 0.00047 0.65362 29. RY*( 4) C 1 0.00008 0.83820 30. RY*( 5) C 1 0.00000 4.05542 31. RY*( 6) C 1 0.00001 2.03313 32. RY*( 7) C 1 0.00001 2.04860 33. RY*( 8) C 1 0.00001 2.05977 34. RY*( 9) C 1 0.00000 1.74787 35. RY*( 10) C 1 0.00000 1.74783 36. RY*( 1) H 2 0.00029 0.56860 37. RY*( 2) H 2 0.00003 2.32249 38. RY*( 3) H 2 0.00002 2.35032 39. RY*( 4) H 2 0.00002 2.34609 40. RY*( 1) H 3 0.00029 0.56860 41. RY*( 2) H 3 0.00002 2.34160 42. RY*( 3) H 3 0.00003 2.33081 43. RY*( 4) H 3 0.00002 2.34649 44. RY*( 1) H 4 0.00029 0.56860 45. RY*( 2) H 4 0.00002 2.34160 46. RY*( 3) H 4 0.00002 2.33811 47. RY*( 4) H 4 0.00003 2.33919 48. RY*( 1) C 5 0.00057 0.96579 49. RY*( 2) C 5 0.00047 0.65362 50. RY*( 3) C 5 0.00047 0.65362 51. RY*( 4) C 5 0.00008 0.83820 52. RY*( 5) C 5 0.00000 4.05542 53. RY*( 6) C 5 0.00001 2.03313 54. RY*( 7) C 5 0.00001 2.04860 55. RY*( 8) C 5 0.00001 2.05977 56. RY*( 9) C 5 0.00000 1.74787 57. RY*( 10) C 5 0.00000 1.74783 58. RY*( 1) H 6 0.00029 0.56860 59. RY*( 2) H 6 0.00002 2.34160 60. RY*( 3) H 6 0.00003 2.33081 61. RY*( 4) H 6 0.00002 2.34649 62. RY*( 1) H 7 0.00029 0.56860 63. RY*( 2) H 7 0.00002 2.34160 64. RY*( 3) H 7 0.00002 2.33811 65. RY*( 4) H 7 0.00003 2.33919 66. RY*( 1) H 8 0.00029 0.56860 67. RY*( 2) H 8 0.00003 2.32249 68. RY*( 3) H 8 0.00002 2.35032 69. RY*( 4) H 8 0.00002 2.34609 70. RY*( 1) C 9 0.00057 0.96579 71. RY*( 2) C 9 0.00047 0.65362 72. RY*( 3) C 9 0.00047 0.65362 73. RY*( 4) C 9 0.00008 0.83820 74. RY*( 5) C 9 0.00000 4.05542 75. RY*( 6) C 9 0.00001 2.03313 76. RY*( 7) C 9 0.00001 2.04860 77. RY*( 8) C 9 0.00001 2.05977 78. RY*( 9) C 9 0.00000 1.74787 79. RY*( 10) C 9 0.00000 1.74783 80. RY*( 1) H 10 0.00029 0.56860 81. RY*( 2) H 10 0.00003 2.32249 82. RY*( 3) H 10 0.00002 2.35032 83. RY*( 4) H 10 0.00002 2.34609 84. RY*( 1) H 11 0.00029 0.56860 85. RY*( 2) H 11 0.00002 2.34160 86. RY*( 3) H 11 0.00003 2.33081 87. RY*( 4) H 11 0.00002 2.34649 88. RY*( 1) H 12 0.00029 0.56860 89. RY*( 2) H 12 0.00002 2.34160 90. RY*( 3) H 12 0.00002 2.33811 91. RY*( 4) H 12 0.00003 2.33919 92. RY*( 1) C 13 0.00057 0.96579 93. RY*( 2) C 13 0.00047 0.65362 94. RY*( 3) C 13 0.00047 0.65362 95. RY*( 4) C 13 0.00008 0.83820 96. RY*( 5) C 13 0.00000 4.05542 97. RY*( 6) C 13 0.00001 2.03313 98. RY*( 7) C 13 0.00001 2.04860 99. RY*( 8) C 13 0.00001 2.05977 100. RY*( 9) C 13 0.00000 1.74787 101. RY*( 10) C 13 0.00000 1.74783 102. RY*( 1) H 14 0.00029 0.56860 103. RY*( 2) H 14 0.00002 2.34160 104. RY*( 3) H 14 0.00002 2.33811 105. RY*( 4) H 14 0.00003 2.33919 106. RY*( 1) H 15 0.00029 0.56860 107. RY*( 2) H 15 0.00003 2.32249 108. RY*( 3) H 15 0.00002 2.35032 109. RY*( 4) H 15 0.00002 2.34609 110. RY*( 1) H 16 0.00029 0.56860 111. RY*( 2) H 16 0.00002 2.34160 112. RY*( 3) H 16 0.00003 2.33081 113. RY*( 4) H 16 0.00002 2.34649 114. RY*( 1) P 17 0.00273 0.85512 115. RY*( 2) P 17 0.00273 0.85512 116. RY*( 3) P 17 0.00273 0.85512 117. RY*( 4) P 17 0.00224 0.65138 118. RY*( 5) P 17 0.00224 0.65138 119. RY*( 6) P 17 0.00102 0.50081 120. RY*( 7) P 17 0.00024 0.22987 121. RY*( 8) P 17 0.00024 0.22987 122. RY*( 9) P 17 0.00024 0.22987 123. RY*( 10) P 17 0.00000 3.25279 124. BD*( 1) C 1 - H 2 0.00220 0.27764 125. BD*( 1) C 1 - H 3 0.00220 0.27764 126. BD*( 1) C 1 - H 4 0.00220 0.27764 127. BD*( 1) C 1 - P 17 0.02172 0.03234 128. BD*( 1) C 5 - H 6 0.00220 0.27764 129. BD*( 1) C 5 - H 7 0.00220 0.27764 130. BD*( 1) C 5 - H 8 0.00220 0.27764 131. BD*( 1) C 5 - P 17 0.02172 0.03234 132. BD*( 1) C 9 - H 10 0.00220 0.27764 133. BD*( 1) C 9 - H 11 0.00220 0.27764 134. BD*( 1) C 9 - H 12 0.00220 0.27764 135. BD*( 1) C 9 - P 17 0.02172 0.03234 136. BD*( 1) C 13 - H 14 0.00220 0.27764 137. BD*( 1) C 13 - H 15 0.00220 0.27764 138. BD*( 1) C 13 - H 16 0.00220 0.27764 139. BD*( 1) C 13 - P 17 0.02172 0.03234 ------------------------------- Total Lewis 24.86157 ( 99.4463%) Valence non-Lewis 0.11326 ( 0.4531%) Rydberg non-Lewis 0.02517 ( 0.1007%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 0.50000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0019 -0.0016 -0.0016 50.3137 50.3137 50.3137 Low frequencies --- 185.6718 210.7297 210.7297 Diagonal vibrational polarizability: 3.5445068 3.5445067 3.5445067 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 185.6718 210.6742 210.6742 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0205 0.0268 0.0268 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.01 2 1 0.00 -0.20 0.20 0.01 -0.29 0.28 0.04 0.09 -0.09 3 1 0.20 0.00 -0.20 0.27 -0.02 -0.27 -0.07 -0.01 0.07 4 1 -0.20 0.20 0.00 -0.26 0.26 0.01 0.10 -0.10 -0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 6 1 -0.20 0.00 -0.20 -0.10 0.02 -0.10 -0.27 0.01 -0.27 7 1 0.20 -0.20 0.00 0.06 -0.07 -0.01 0.28 -0.28 0.02 8 1 0.00 0.20 0.20 -0.04 0.09 0.09 0.01 0.29 0.29 9 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 0.01 10 1 0.00 -0.20 -0.20 0.04 0.09 0.08 -0.01 0.28 0.28 11 1 -0.20 0.00 0.20 0.10 0.02 -0.10 0.26 0.01 -0.26 12 1 0.20 0.20 0.00 -0.06 -0.06 -0.01 -0.27 -0.27 0.02 13 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 14 1 -0.20 -0.20 0.00 0.27 0.26 0.01 -0.10 -0.09 -0.02 15 1 0.00 0.20 -0.20 -0.01 -0.29 0.29 -0.04 0.08 -0.08 16 1 0.20 0.00 0.20 -0.28 -0.02 -0.28 0.06 -0.01 0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 210.6742 226.7124 226.7124 Red. masses -- 1.0255 2.3523 2.3523 Frc consts -- 0.0268 0.0712 0.0712 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.14 -0.07 -0.07 0.00 -0.12 0.12 2 1 0.00 0.19 -0.19 0.29 0.00 0.00 0.00 -0.17 0.17 3 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 -0.09 -0.25 0.09 4 1 0.21 -0.21 0.03 0.15 -0.15 -0.15 0.09 -0.09 0.25 5 6 0.00 -0.01 -0.01 -0.14 0.07 -0.07 0.00 0.12 0.12 6 1 -0.20 -0.03 -0.21 -0.15 0.15 -0.15 0.09 0.25 0.09 7 1 0.20 -0.21 -0.03 -0.15 0.15 -0.15 -0.09 0.09 0.25 8 1 0.00 0.18 0.18 -0.29 0.00 0.00 0.00 0.17 0.17 9 6 0.00 0.01 0.01 -0.14 -0.07 0.07 0.00 -0.12 -0.12 10 1 0.00 -0.19 -0.19 -0.29 0.00 0.00 0.00 -0.17 -0.17 11 1 -0.22 0.03 0.22 -0.15 -0.15 0.15 0.09 -0.25 -0.09 12 1 0.22 0.22 0.03 -0.15 -0.15 0.15 -0.09 -0.09 -0.25 13 6 0.00 0.01 -0.01 0.14 0.07 0.07 0.00 0.12 -0.12 14 1 0.21 0.21 -0.03 0.15 0.15 0.15 0.09 0.09 -0.25 15 1 0.00 -0.18 0.18 0.29 0.00 0.00 0.00 0.17 -0.17 16 1 -0.21 0.03 -0.21 0.15 0.15 0.15 -0.09 0.25 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.8209 269.8209 269.8209 Red. masses -- 2.4720 2.4720 2.4720 Frc consts -- 0.1060 0.1060 0.1060 IR Inten -- 1.8001 1.8001 1.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.10 0.14 0.03 0.03 0.00 -0.11 0.11 2 1 0.24 -0.01 -0.01 0.28 0.10 0.10 0.00 -0.18 0.18 3 1 0.06 -0.19 -0.20 0.14 -0.05 -0.05 -0.14 -0.31 0.04 4 1 0.06 -0.20 -0.19 0.14 -0.05 -0.05 0.14 -0.04 0.31 5 6 0.05 -0.09 0.10 0.00 -0.11 -0.10 0.14 0.03 -0.03 6 1 0.06 -0.18 0.20 -0.14 -0.32 -0.04 0.14 -0.04 0.04 7 1 0.06 -0.20 0.20 0.14 -0.05 -0.31 0.14 -0.04 0.04 8 1 0.25 0.00 0.01 0.01 -0.18 -0.18 0.27 0.10 -0.10 9 6 0.05 0.10 -0.09 0.00 -0.10 -0.11 -0.14 0.03 -0.03 10 1 0.25 0.01 0.00 0.01 -0.18 -0.18 -0.27 0.10 -0.10 11 1 0.06 0.20 -0.20 0.14 -0.31 -0.05 -0.14 -0.04 0.04 12 1 0.06 0.20 -0.18 -0.14 -0.04 -0.32 -0.14 -0.04 0.04 13 6 0.06 0.10 0.10 -0.14 0.04 0.04 0.00 -0.11 0.11 14 1 0.06 0.20 0.20 -0.14 -0.03 -0.03 -0.14 -0.04 0.31 15 1 0.26 0.00 0.00 -0.27 0.10 0.10 0.00 -0.18 0.18 16 1 0.06 0.19 0.20 -0.14 -0.03 -0.03 0.14 -0.31 0.04 17 15 -0.13 0.00 0.00 0.00 0.09 0.09 0.00 0.09 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.4279 760.4487 760.4487 Red. masses -- 3.8947 3.6086 3.6086 Frc consts -- 0.8663 1.2295 1.2295 IR Inten -- 0.0000 4.3701 4.3701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.02 0.04 0.04 0.19 0.19 0.18 2 1 -0.14 -0.14 -0.14 0.23 0.17 0.17 0.16 0.17 0.18 3 1 -0.14 -0.14 -0.14 0.01 -0.08 -0.11 0.17 0.18 0.19 4 1 -0.14 -0.14 -0.14 0.01 -0.11 -0.09 0.20 0.21 0.21 5 6 0.15 0.15 -0.15 0.07 0.13 -0.09 0.02 0.02 -0.08 6 1 0.14 0.14 -0.14 0.01 -0.07 0.04 0.17 0.15 -0.06 7 1 0.14 0.14 -0.14 0.16 0.05 -0.11 -0.11 -0.10 0.17 8 1 0.14 0.14 -0.14 0.25 0.17 -0.23 0.13 0.16 -0.04 9 6 0.15 -0.15 0.15 0.06 -0.09 0.13 0.05 -0.11 0.04 10 1 0.14 -0.14 0.14 0.25 -0.23 0.17 0.14 -0.06 0.18 11 1 0.14 -0.14 0.14 0.16 -0.11 0.05 -0.08 0.13 -0.06 12 1 0.14 -0.14 0.14 0.01 0.04 -0.07 0.20 -0.10 0.19 13 6 -0.15 0.15 0.15 0.15 -0.18 -0.18 -0.12 0.07 0.06 14 1 -0.14 0.14 0.14 0.17 -0.11 -0.12 -0.11 0.21 0.19 15 1 -0.14 0.14 0.14 0.26 -0.23 -0.24 0.11 -0.05 -0.04 16 1 -0.14 0.14 0.14 0.16 -0.12 -0.11 -0.08 0.16 0.19 17 15 0.00 0.00 0.00 -0.16 0.06 0.06 -0.09 -0.10 -0.12 13 14 15 T2 T1 T1 Frequencies -- 760.4487 830.4409 830.4409 Red. masses -- 3.6086 1.1719 1.1719 Frc consts -- 1.2295 0.4761 0.4761 IR Inten -- 4.3701 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.05 -0.05 0.01 0.04 0.03 -0.04 0.01 2 1 0.01 0.08 -0.05 0.28 0.22 0.14 -0.19 -0.07 -0.18 3 1 0.18 0.20 0.11 0.09 -0.04 -0.14 0.12 0.24 0.18 4 1 -0.14 -0.07 -0.17 -0.09 -0.22 -0.24 -0.12 0.07 -0.04 5 6 0.18 0.14 -0.15 -0.03 -0.01 -0.04 -0.05 0.04 -0.01 6 1 0.18 0.23 -0.24 0.13 0.05 0.07 -0.09 -0.24 0.22 7 1 0.15 0.22 -0.20 -0.13 -0.18 0.24 0.09 -0.14 0.04 8 1 0.04 0.09 -0.07 0.19 0.18 -0.07 0.28 0.14 -0.22 9 6 -0.17 0.13 -0.14 0.03 -0.01 -0.04 0.05 0.04 -0.01 10 1 -0.02 0.07 -0.06 -0.19 0.18 -0.07 -0.28 0.14 -0.22 11 1 -0.17 0.23 -0.24 -0.12 0.04 0.07 0.09 -0.24 0.22 12 1 -0.15 0.22 -0.20 0.12 -0.18 0.23 -0.09 -0.14 0.04 13 6 -0.01 -0.03 0.04 0.05 0.01 0.04 -0.03 -0.04 0.01 14 1 0.15 -0.07 -0.17 0.08 -0.22 -0.23 0.12 0.07 -0.04 15 1 0.01 0.06 -0.07 -0.28 0.22 0.14 0.19 -0.07 -0.18 16 1 -0.17 0.20 0.11 -0.08 -0.05 -0.14 -0.12 0.24 0.18 17 15 -0.01 -0.14 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.4409 976.9796 976.9796 Red. masses -- 1.1719 1.2967 1.2967 Frc consts -- 0.4761 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.06 -0.06 0.07 -0.03 -0.03 2 1 0.00 -0.11 0.11 0.00 -0.10 0.10 -0.26 -0.19 -0.19 3 1 -0.21 -0.24 -0.11 -0.22 -0.23 -0.11 0.01 0.13 0.18 4 1 0.21 0.10 0.24 0.22 0.12 0.23 0.01 0.18 0.13 5 6 0.00 0.04 0.04 0.00 -0.06 -0.06 -0.07 0.03 -0.03 6 1 -0.21 -0.24 0.11 0.22 0.23 -0.11 -0.01 -0.13 0.18 7 1 0.21 0.11 -0.24 -0.22 -0.12 0.23 -0.01 -0.18 0.13 8 1 0.00 -0.11 -0.11 0.00 0.10 0.10 0.26 0.19 -0.19 9 6 0.00 -0.04 -0.04 0.00 0.06 0.06 -0.07 -0.03 0.03 10 1 0.00 0.11 0.11 0.00 -0.10 -0.10 0.26 -0.19 0.19 11 1 -0.21 0.24 -0.11 0.22 -0.23 0.11 -0.01 0.13 -0.18 12 1 0.21 -0.11 0.24 -0.22 0.12 -0.23 -0.01 0.18 -0.13 13 6 0.00 -0.04 0.04 0.00 -0.06 0.06 0.07 0.03 0.03 14 1 0.21 -0.11 -0.24 0.22 -0.12 -0.23 0.01 -0.18 -0.13 15 1 0.00 0.11 -0.11 0.00 0.10 -0.10 -0.26 0.19 0.19 16 1 -0.21 0.24 0.11 -0.22 0.23 0.11 0.01 -0.13 -0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2335 1013.2335 1013.2335 Red. masses -- 1.5968 1.5968 1.5968 Frc consts -- 0.9659 0.9659 0.9659 IR Inten -- 77.6328 77.6328 77.6328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.08 -0.03 -0.03 -0.02 0.04 0.03 2 1 0.01 0.15 -0.13 -0.26 -0.18 -0.20 0.17 0.12 0.13 3 1 0.27 0.26 0.11 0.02 0.17 0.23 0.03 -0.04 -0.08 4 1 -0.27 -0.14 -0.27 -0.01 0.22 0.14 0.03 -0.07 -0.03 5 6 0.03 -0.04 0.04 0.08 -0.04 0.01 0.01 0.07 0.07 6 1 -0.03 0.05 -0.10 0.05 0.19 -0.23 -0.26 -0.24 0.09 7 1 -0.02 0.11 -0.06 -0.04 0.19 -0.10 0.26 0.16 -0.29 8 1 -0.20 -0.15 0.14 -0.24 -0.15 0.20 -0.04 -0.17 -0.11 9 6 -0.04 -0.04 0.04 0.08 0.01 -0.03 0.01 0.08 0.07 10 1 0.22 -0.16 0.16 -0.22 0.18 -0.14 -0.04 -0.11 -0.17 11 1 0.03 0.06 -0.12 -0.03 -0.10 0.18 0.26 -0.29 0.16 12 1 0.02 0.12 -0.07 0.05 -0.22 0.19 -0.26 0.09 -0.24 13 6 0.00 -0.07 0.07 0.07 0.01 0.02 0.04 0.04 0.04 14 1 0.27 -0.12 -0.26 0.03 -0.19 -0.15 -0.03 -0.14 -0.08 15 1 0.01 0.14 -0.15 -0.19 0.15 0.13 -0.24 0.18 0.18 16 1 -0.27 0.27 0.13 0.00 -0.12 -0.18 -0.02 -0.08 -0.15 17 15 0.00 0.07 -0.07 -0.09 0.01 0.01 -0.02 -0.07 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1364.4520 1364.4520 1364.4520 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3193 1.3193 1.3193 IR Inten -- 21.0701 21.0701 21.0701 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.04 0.04 0.04 -0.05 -0.04 -0.04 2 1 -0.21 -0.08 -0.10 -0.25 -0.12 -0.09 0.27 0.12 0.12 3 1 -0.07 -0.21 -0.10 -0.11 -0.24 -0.11 0.13 0.28 0.11 4 1 -0.09 -0.09 -0.20 -0.09 -0.12 -0.25 0.13 0.11 0.28 5 6 -0.04 -0.04 0.05 0.04 0.04 -0.04 -0.03 -0.03 0.03 6 1 0.11 0.28 -0.13 -0.11 -0.25 0.11 0.10 0.20 -0.07 7 1 0.12 0.12 -0.27 -0.10 -0.12 0.25 0.10 0.07 -0.20 8 1 0.27 0.11 -0.13 -0.25 -0.12 0.10 0.19 0.09 -0.09 9 6 0.03 -0.03 0.03 -0.04 0.04 -0.04 -0.05 0.04 -0.04 10 1 -0.20 0.07 -0.10 0.24 -0.12 0.09 0.28 -0.12 0.13 11 1 -0.07 0.20 -0.10 0.11 -0.24 0.11 0.13 -0.29 0.11 12 1 -0.09 0.09 -0.19 0.09 -0.12 0.24 0.13 -0.11 0.28 13 6 -0.04 0.04 0.05 -0.04 0.04 0.04 -0.04 0.03 0.03 14 1 0.13 -0.12 -0.28 0.09 -0.11 -0.24 0.10 -0.08 -0.21 15 1 0.28 -0.11 -0.13 0.24 -0.11 -0.09 0.20 -0.09 -0.09 16 1 0.11 -0.29 -0.13 0.10 -0.23 -0.10 0.10 -0.21 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.4330 1456.6109 1456.6109 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3430 1.3105 1.3105 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.03 -0.01 -0.02 0.01 -0.02 0.01 2 1 0.24 0.11 0.11 0.19 0.01 0.14 0.07 0.20 -0.14 3 1 0.11 0.24 0.11 -0.31 -0.06 0.26 -0.06 -0.13 -0.04 4 1 0.11 0.11 0.24 -0.27 0.17 -0.13 -0.16 0.20 0.06 5 6 0.04 0.04 -0.04 0.01 0.01 0.02 -0.03 0.02 -0.01 6 1 -0.11 -0.24 0.11 -0.16 0.06 -0.20 0.27 0.13 0.17 7 1 -0.11 -0.11 0.24 -0.06 -0.04 0.13 0.31 -0.26 -0.06 8 1 -0.24 -0.11 0.11 0.07 -0.15 -0.20 -0.19 -0.14 0.01 9 6 0.04 -0.04 0.04 -0.01 0.01 0.02 0.03 0.02 -0.01 10 1 -0.24 0.11 -0.11 -0.07 -0.14 -0.20 0.19 -0.13 0.01 11 1 -0.11 0.24 -0.11 0.16 0.06 -0.20 -0.27 0.13 0.17 12 1 -0.11 0.11 -0.24 0.06 -0.04 0.13 -0.31 -0.26 -0.06 13 6 -0.04 0.04 0.04 -0.03 -0.01 -0.02 -0.01 -0.02 0.01 14 1 0.11 -0.11 -0.24 0.27 0.18 -0.13 0.16 0.20 0.06 15 1 0.24 -0.11 -0.11 -0.19 0.01 0.13 -0.07 0.20 -0.14 16 1 0.11 -0.24 -0.11 0.31 -0.06 0.26 0.06 -0.13 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6109 1463.5745 1463.5745 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3105 1.3154 1.3154 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.00 0.02 -0.02 -0.02 0.01 0.01 2 1 0.00 -0.26 0.25 0.00 -0.25 0.25 -0.17 -0.07 -0.06 3 1 -0.07 0.14 0.18 -0.07 0.14 0.19 0.25 0.09 -0.18 4 1 0.08 -0.18 -0.14 0.07 -0.18 -0.15 0.25 -0.19 0.08 5 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.02 -0.01 0.01 6 1 -0.07 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.09 -0.18 7 1 0.07 -0.18 0.14 -0.07 0.18 -0.15 -0.25 0.19 0.08 8 1 0.00 -0.25 -0.25 0.00 0.25 0.25 0.17 0.07 -0.06 9 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.02 0.01 -0.01 10 1 0.00 0.26 0.26 0.00 -0.25 -0.25 0.17 -0.07 0.06 11 1 -0.07 -0.14 0.18 0.07 0.14 -0.19 -0.25 0.09 0.18 12 1 0.07 0.18 -0.14 -0.07 -0.18 0.15 -0.25 -0.19 -0.08 13 6 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.07 0.18 0.14 0.07 0.18 0.15 0.25 0.19 -0.08 15 1 0.00 0.26 -0.26 0.00 0.25 -0.25 -0.17 0.07 0.06 16 1 -0.08 -0.14 -0.18 -0.07 -0.14 -0.19 0.25 -0.09 0.18 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.7931 1481.7931 1481.7931 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3464 1.3464 1.3464 IR Inten -- 25.4765 25.4765 25.4765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 -0.01 0.00 -0.02 0.01 0.01 2 1 -0.01 0.30 -0.31 0.12 0.07 0.03 -0.18 -0.07 -0.07 3 1 0.09 -0.18 -0.23 -0.19 -0.09 0.12 0.24 0.07 -0.18 4 1 -0.07 0.22 0.19 -0.20 0.14 -0.07 0.24 -0.18 0.07 5 6 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.01 -0.01 6 1 -0.19 -0.06 -0.14 0.06 -0.19 0.21 0.25 0.07 0.20 7 1 -0.18 0.11 0.09 -0.10 0.24 -0.18 0.24 -0.18 -0.08 8 1 0.11 0.03 -0.06 0.01 0.31 0.30 -0.18 -0.06 0.09 9 6 -0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.01 0.01 10 1 -0.11 0.03 -0.06 0.00 0.31 0.31 -0.18 0.09 -0.06 11 1 0.19 -0.06 -0.14 -0.08 -0.18 0.23 0.25 -0.08 -0.18 12 1 0.18 0.11 0.09 0.08 0.23 -0.18 0.25 0.20 0.07 13 6 0.00 -0.02 0.02 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 14 1 0.07 0.22 0.19 0.18 0.13 -0.06 0.26 0.19 -0.08 15 1 0.01 0.30 -0.31 -0.10 0.06 0.02 -0.19 0.08 0.07 16 1 -0.09 -0.18 -0.24 0.17 -0.08 0.10 0.26 -0.08 0.19 17 15 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 34 35 36 T2 T2 T2 Frequencies -- 3064.6471 3064.6471 3064.6471 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7165 5.7165 5.7165 IR Inten -- 4.8634 4.8634 4.8634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 0.01 2 1 0.17 -0.17 -0.17 -0.22 0.21 0.21 0.10 -0.09 -0.09 3 1 -0.16 0.16 -0.16 0.22 -0.22 0.22 -0.09 0.09 -0.09 4 1 -0.16 -0.16 0.16 0.22 0.22 -0.22 -0.10 -0.10 0.10 5 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.02 6 1 -0.19 0.19 0.19 0.08 -0.08 -0.08 0.20 -0.21 -0.20 7 1 -0.19 -0.19 -0.19 0.07 0.07 0.07 0.21 0.21 0.21 8 1 0.19 -0.19 0.19 -0.07 0.07 -0.07 -0.21 0.20 -0.20 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.02 0.02 10 1 0.15 0.14 -0.14 0.08 0.08 -0.08 0.24 0.23 -0.23 11 1 -0.14 -0.14 -0.14 -0.08 -0.09 -0.08 -0.23 -0.24 -0.24 12 1 -0.14 0.14 0.14 -0.08 0.08 0.08 -0.24 0.24 0.24 13 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.01 0.00 14 1 -0.17 0.17 -0.17 -0.22 0.22 -0.23 0.06 -0.06 0.07 15 1 0.17 0.17 0.17 0.23 0.22 0.22 -0.06 -0.06 -0.06 16 1 -0.16 -0.17 0.16 -0.23 -0.23 0.23 0.06 0.06 -0.06 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3066.3666 3158.5358 3158.5358 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7244 6.5001 6.5001 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.03 0.03 -0.04 0.02 0.02 2 1 0.17 -0.17 -0.17 0.00 -0.01 0.01 0.23 -0.24 -0.24 3 1 -0.17 0.17 -0.17 -0.21 0.20 -0.20 0.11 -0.12 0.12 4 1 -0.17 -0.17 0.17 0.21 0.20 -0.20 0.11 0.12 -0.12 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 0.04 -0.02 0.02 6 1 0.17 -0.17 -0.17 0.21 -0.20 -0.20 -0.11 0.12 0.12 7 1 0.17 0.17 0.17 -0.21 -0.20 -0.20 -0.11 -0.12 -0.12 8 1 -0.17 0.17 -0.17 0.00 0.01 0.01 -0.23 0.24 -0.24 9 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.04 0.02 -0.02 10 1 -0.17 -0.17 0.17 0.00 -0.01 -0.01 -0.23 -0.24 0.24 11 1 0.17 0.17 0.17 0.21 0.20 0.20 -0.11 -0.12 -0.12 12 1 0.17 -0.17 -0.17 -0.21 0.20 0.20 -0.11 0.12 0.12 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.04 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.21 -0.20 0.20 0.11 -0.12 0.12 15 1 0.17 0.17 0.17 0.00 0.01 -0.01 0.23 0.24 0.24 16 1 -0.17 -0.17 0.17 -0.21 -0.20 0.20 0.11 0.12 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3159.0714 3159.0714 3159.0714 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4903 6.4903 6.4903 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.03 0.00 0.03 -0.02 0.00 -0.03 0.03 2 1 -0.28 0.29 0.29 0.02 -0.02 -0.03 0.00 0.00 0.01 3 1 -0.12 0.13 -0.14 0.16 -0.15 0.16 -0.21 0.20 -0.20 4 1 -0.15 -0.16 0.15 -0.13 -0.13 0.13 0.21 0.20 -0.20 5 6 0.00 0.02 0.03 0.05 -0.03 0.02 0.00 -0.03 -0.03 6 1 0.14 -0.13 -0.13 -0.15 0.15 0.16 -0.21 0.20 0.20 7 1 -0.16 -0.16 -0.15 -0.13 -0.14 -0.13 0.21 0.20 0.20 8 1 -0.02 0.03 -0.02 -0.28 0.29 -0.29 0.00 -0.01 -0.01 9 6 0.00 0.02 0.03 -0.05 -0.03 0.02 0.00 0.03 0.03 10 1 0.02 0.03 -0.02 0.28 0.29 -0.29 0.00 0.01 0.01 11 1 -0.13 -0.13 -0.13 0.15 0.15 0.16 -0.21 -0.20 -0.20 12 1 0.16 -0.15 -0.15 0.13 -0.14 -0.13 0.21 -0.20 -0.20 13 6 -0.05 -0.02 -0.03 0.00 0.03 -0.02 0.00 0.03 -0.03 14 1 0.15 -0.16 0.15 0.13 -0.13 0.13 0.21 -0.20 0.20 15 1 0.28 0.29 0.29 -0.02 -0.02 -0.03 0.00 0.01 0.00 16 1 0.13 0.13 -0.14 -0.16 -0.15 0.15 -0.21 -0.20 0.20 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.7354 3160.7354 3160.7354 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.5023 6.5023 6.5023 IR Inten -- 3.7175 3.7175 3.7175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.01 -0.04 0.03 -0.04 0.02 0.02 2 1 0.13 -0.14 -0.13 -0.09 0.09 0.10 0.23 -0.24 -0.24 3 1 -0.07 0.07 -0.06 -0.26 0.25 -0.26 0.11 -0.11 0.12 4 1 0.20 0.20 -0.19 0.18 0.17 -0.17 0.12 0.13 -0.12 5 6 0.02 0.03 0.04 0.02 -0.03 -0.01 -0.04 0.02 -0.02 6 1 0.17 -0.16 -0.16 -0.20 0.20 0.20 0.12 -0.12 -0.13 7 1 -0.26 -0.26 -0.25 0.07 0.06 0.06 0.11 0.12 0.11 8 1 -0.09 0.10 -0.09 -0.14 0.14 -0.15 0.23 -0.23 0.23 9 6 -0.01 0.03 0.04 -0.02 -0.03 -0.01 -0.04 -0.02 0.02 10 1 0.08 0.09 -0.08 0.14 0.14 -0.15 0.23 0.24 -0.24 11 1 -0.18 -0.17 -0.17 0.20 0.20 0.20 0.11 0.11 0.12 12 1 0.25 -0.25 -0.25 -0.07 0.06 0.06 0.12 -0.13 -0.12 13 6 0.02 -0.01 0.03 -0.01 -0.04 0.03 -0.04 -0.02 -0.02 14 1 -0.20 0.21 -0.20 -0.18 0.17 -0.17 0.11 -0.12 0.11 15 1 -0.15 -0.16 -0.15 0.09 0.08 0.09 0.22 0.23 0.23 16 1 0.06 0.06 -0.06 0.26 0.25 -0.25 0.12 0.12 -0.13 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.33855 545.33855 545.33855 X 0.99421 -0.10748 0.00000 Y 0.10748 0.99421 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30940 3.30940 3.30940 Zero-point vibrational energy 402066.6 (Joules/Mol) 96.09623 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 267.14 303.11 303.11 303.11 326.19 (Kelvin) 326.19 388.21 388.21 388.21 884.02 1094.11 1094.11 1094.11 1194.82 1194.82 1194.82 1405.65 1405.65 1457.82 1457.82 1457.82 1963.14 1963.14 1963.14 1994.77 2095.74 2095.74 2095.74 2105.75 2105.75 2131.97 2131.97 2131.97 4409.34 4409.34 4409.34 4411.81 4544.42 4544.42 4545.19 4545.19 4545.19 4547.59 4547.59 4547.59 Zero-point correction= 0.153139 (Hartree/Particle) Thermal correction to Energy= 0.161504 Thermal correction to Enthalpy= 0.162448 Thermal correction to Gibbs Free Energy= 0.124230 Sum of electronic and zero-point Energies= -500.674033 Sum of electronic and thermal Energies= -500.665668 Sum of electronic and thermal Enthalpies= -500.664724 Sum of electronic and thermal Free Energies= -500.702943 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.345 30.079 80.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.568 24.118 19.350 Vibration 1 0.632 1.859 2.271 Vibration 2 0.643 1.825 2.038 Vibration 3 0.643 1.825 2.038 Vibration 4 0.643 1.825 2.038 Vibration 5 0.650 1.800 1.905 Vibration 6 0.650 1.800 1.905 Vibration 7 0.674 1.729 1.597 Vibration 8 0.674 1.729 1.597 Vibration 9 0.674 1.729 1.597 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.721732D-57 -57.141624 -131.573452 Total V=0 0.198296D+14 13.297315 30.618199 Vib (Bot) 0.175877D-68 -68.754790 -158.313754 Vib (Bot) 1 0.107960D+01 0.033265 0.076595 Vib (Bot) 2 0.942510D+00 -0.025714 -0.059208 Vib (Bot) 3 0.942510D+00 -0.025714 -0.059208 Vib (Bot) 4 0.942510D+00 -0.025714 -0.059208 Vib (Bot) 5 0.870001D+00 -0.060480 -0.139261 Vib (Bot) 6 0.870001D+00 -0.060480 -0.139261 Vib (Bot) 7 0.716324D+00 -0.144891 -0.333623 Vib (Bot) 8 0.716324D+00 -0.144891 -0.333623 Vib (Bot) 9 0.716324D+00 -0.144891 -0.333623 Vib (Bot) 10 0.239410D+00 -0.620858 -1.429579 Vib (V=0) 0.483224D+02 1.684149 3.877896 Vib (V=0) 1 0.168977D+01 0.227827 0.524591 Vib (V=0) 2 0.156692D+01 0.195048 0.449114 Vib (V=0) 3 0.156692D+01 0.195048 0.449114 Vib (V=0) 4 0.156692D+01 0.195048 0.449114 Vib (V=0) 5 0.150344D+01 0.177087 0.407759 Vib (V=0) 6 0.150344D+01 0.177087 0.407759 Vib (V=0) 7 0.137357D+01 0.137850 0.317411 Vib (V=0) 8 0.137357D+01 0.137850 0.317411 Vib (V=0) 9 0.137357D+01 0.137850 0.317411 Vib (V=0) 10 0.105436D+01 0.022990 0.052936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120134D+05 4.079664 9.393775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178111 0.000178111 0.000178111 2 1 -0.000103140 -0.000034150 -0.000034150 3 1 -0.000034150 -0.000103140 -0.000034150 4 1 -0.000034150 -0.000034150 -0.000103140 5 6 -0.000178111 -0.000178111 0.000178111 6 1 0.000034150 0.000103140 -0.000034150 7 1 0.000034150 0.000034150 -0.000103140 8 1 0.000103140 0.000034150 -0.000034150 9 6 -0.000178111 0.000178111 -0.000178111 10 1 0.000103140 -0.000034150 0.000034150 11 1 0.000034150 -0.000103140 0.000034150 12 1 0.000034150 -0.000034150 0.000103140 13 6 0.000178111 -0.000178111 -0.000178111 14 1 -0.000034150 0.000034150 0.000103140 15 1 -0.000103140 0.000034150 0.000034150 16 1 -0.000034150 0.000103140 0.000034150 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178111 RMS 0.000102549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00131 0.00176 0.00176 0.00176 0.00439 Eigenvalues --- 0.00439 0.00716 0.00716 0.00716 0.03905 Eigenvalues --- 0.03932 0.03932 0.03932 0.05294 0.05294 Eigenvalues --- 0.05294 0.06243 0.06243 0.09904 0.09904 Eigenvalues --- 0.09904 0.10187 0.10187 0.10187 0.11138 Eigenvalues --- 0.11138 0.16042 0.16042 0.16042 0.20348 Eigenvalues --- 0.35928 0.35928 0.35928 0.56720 0.65127 Eigenvalues --- 0.65127 0.65127 0.72813 0.72813 0.72813 Eigenvalues --- 0.83682 0.83682 0.83682 0.86604 0.86604 Angle between quadratic step and forces= 47.22 degrees. ClnCor: largest displacement from symmetrization is 5.66D-11 for atom 14. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98163 0.00018 0.00000 0.00026 0.00026 1.98189 Y1 1.98163 0.00018 0.00000 0.00026 0.00026 1.98189 Z1 1.98163 0.00018 0.00000 0.00026 0.00026 1.98189 X2 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Y2 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Z2 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 X3 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Y3 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Z3 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 X4 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Y4 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Z4 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 X5 -1.98163 -0.00018 0.00000 -0.00026 -0.00026 -1.98189 Y5 -1.98163 -0.00018 0.00000 -0.00026 -0.00026 -1.98189 Z5 1.98163 0.00018 0.00000 0.00026 0.00026 1.98189 X6 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Y6 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Z6 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 X7 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Y7 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Z7 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 X8 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Y8 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Z8 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 X9 -1.98163 -0.00018 0.00000 -0.00026 -0.00026 -1.98189 Y9 1.98163 0.00018 0.00000 0.00026 0.00026 1.98189 Z9 -1.98163 -0.00018 0.00000 -0.00026 -0.00026 -1.98189 X10 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Y10 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Z10 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 X11 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Y11 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Z11 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 X12 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Y12 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Z12 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 X13 1.98163 0.00018 0.00000 0.00026 0.00026 1.98189 Y13 -1.98163 -0.00018 0.00000 -0.00026 -0.00026 -1.98189 Z13 -1.98163 -0.00018 0.00000 -0.00026 -0.00026 -1.98189 X14 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Y14 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Z14 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 X15 0.80222 -0.00010 0.00000 -0.00128 -0.00128 0.80094 Y15 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 Z15 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 X16 3.18105 -0.00003 0.00000 -0.00049 -0.00049 3.18056 Y16 -0.80222 0.00010 0.00000 0.00128 0.00128 -0.80094 Z16 -3.18105 0.00003 0.00000 0.00049 0.00049 -3.18056 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.274229D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L1WOLF-018|Freq|UB3LYP|6-31G(d,p)|C4H12P1(1 +)|KK4717|21-May-2019|0||# freq ub3lyp/6-31g(d,p) pop=(nbo,full) geom= connectivity||PCH34 FREQ and MOs 631G||1,1|C,1.048632,1.048632,1.04863 2|H,0.424516,1.683341,1.683341|H,1.683341,0.424516,1.683341|H,1.683341 ,1.683341,0.424516|C,-1.048632,-1.048632,1.048632|H,-1.683341,-0.42451 6,1.683341|H,-1.683341,-1.683341,0.424516|H,-0.424516,-1.683341,1.6833 41|C,-1.048632,1.048632,-1.048632|H,-0.424516,1.683341,-1.683341|H,-1. 683341,0.424516,-1.683341|H,-1.683341,1.683341,-0.424516|C,1.048632,-1 .048632,-1.048632|H,1.683341,-1.683341,-0.424516|H,0.424516,-1.683341, -1.683341|H,1.683341,-0.424516,-1.683341|P,0.,0.,0.||Version=EM64W-G09 RevD.01|State=1-A1|HF=-500.8271723|S2=0.|S2-1=0.|S2A=0.|RMSD=7.749e-00 9|RMSF=1.025e-004|ZeroPoint=0.1531391|Thermal=0.1615041|Dipole=0.,0.,0 .|DipoleDeriv=-0.2699294,0.0056223,0.0056223,0.0056223,-0.2699294,0.00 56223,0.0056223,0.0056223,-0.2699294,0.0508101,-0.001989,-0.001989,0.0 303347,0.0776807,-0.0402317,0.0303347,-0.0402317,0.0776807,0.0776807,0 .0303347,-0.0402317,-0.001989,0.0508101,-0.001989,-0.0402317,0.0303347 ,0.0776807,0.0776807,-0.0402317,0.0303347,-0.0402317,0.0776807,0.03033 47,-0.001989,-0.001989,0.0508101,-0.2699294,0.0056223,-0.0056223,0.005 6223,-0.2699294,-0.0056223,-0.0056223,-0.0056223,-0.2699294,0.0776807, 0.0303347,0.0402317,-0.001989,0.0508101,0.001989,0.0402317,-0.0303347, 0.0776807,0.0776807,-0.0402317,-0.0303347,-0.0402317,0.0776807,-0.0303 347,0.001989,0.001989,0.0508101,0.0508101,-0.001989,0.001989,0.0303347 ,0.0776807,0.0402317,-0.0303347,0.0402317,0.0776807,-0.2699294,-0.0056 223,0.0056223,-0.0056223,-0.2699294,-0.0056223,0.0056223,-0.0056223,-0 .2699294,0.0508101,0.001989,-0.001989,-0.0303347,0.0776807,0.0402317,0 .0303347,0.0402317,0.0776807,0.0776807,-0.0303347,-0.0402317,0.001989, 0.0508101,0.001989,-0.0402317,-0.0303347,0.0776807,0.0776807,0.0402317 ,0.0303347,0.0402317,0.0776807,-0.0303347,-0.001989,0.001989,0.0508101 ,-0.2699294,-0.0056223,-0.0056223,-0.0056223,-0.2699294,0.0056223,-0.0 056223,0.0056223,-0.2699294,0.0776807,0.0402317,-0.0303347,0.0402317,0 .0776807,0.0303347,0.001989,-0.001989,0.0508101,0.0508101,0.001989,0.0 01989,-0.0303347,0.0776807,-0.0402317,-0.0303347,-0.0402317,0.0776807, 0.0776807,-0.0303347,0.0402317,0.001989,0.0508101,-0.001989,0.0402317, 0.0303347,0.0776807,1.2550312,0.,0.,0.,1.2550312,0.,0.,0.,1.2550312|Po lar=60.5189766,0.,60.5189766,0.,0.,60.5189766|PG=TD [O(P1),4C3(C1),6SG D(H2)]|NImag=0||0.50521107,-0.05406101,0.50521107,-0.05406101,-0.05406 101,0.50521107,-0.13435602,0.09135387,0.09135387,0.14511270,0.09610539 ,-0.13891172,-0.09442993,-0.09972420,0.14582043,0.09610539,-0.09442993 ,-0.13891172,-0.09972420,0.10181238,0.14582043,-0.13891172,0.09610539, -0.09442993,-0.00957688,0.00813077,-0.01066088,0.14582043,0.09135387,- 0.13435602,0.09135387,0.00915837,-0.00957688,0.01188842,-0.09972420,0. 14511270,-0.09442993,0.09610539,-0.13891172,0.01188842,-0.01066088,0.0 1297835,0.10181238,-0.09972420,0.14582043,-0.13891172,-0.09442993,0.09 610539,-0.00957688,-0.01066088,0.00813077,0.01297835,0.01188842,-0.010 66088,0.14582043,-0.09442993,-0.13891172,0.09610539,0.01188842,0.01297 835,-0.01066088,-0.01066088,-0.00957688,0.00813077,0.10181238,0.145820 43,0.09135387,0.09135387,-0.13435602,0.00915837,0.01188842,-0.00957688 ,0.01188842,0.00915837,-0.00957688,-0.09972420,-0.09972420,0.14511270, -0.00462999,-0.00778937,0.00966302,0.00048643,0.00038404,0.00004028,0. 00078454,0.00102089,0.00094573,-0.00120681,-0.00145962,-0.00251623,0.5 0521107,-0.00778937,-0.00462999,0.00966302,0.00102089,0.00078454,0.000 94573,0.00038404,0.00048643,0.00004028,-0.00145962,-0.00120681,-0.0025 1623,-0.05406101,0.50521107,-0.00966302,-0.00966302,0.01345674,0.00068 070,0.00082780,0.00051265,0.00082780,0.00068070,0.00051265,-0.00277588 ,-0.00277588,-0.00365753,0.05406101,0.05406101,0.50521107,0.00078454,0 .00038404,-0.00082780,-0.00023948,-0.00061121,-0.00019605,-0.00004089, 0.00002032,0.00009357,0.00032167,-0.00007763,0.00000880,-0.13891172,0. 09610539,0.09442993,0.14582043,0.00102089,0.00048643,-0.00068070,-0.00 016787,-0.00023948,-0.00014870,0.00002032,-0.00000774,0.00000832,0.000 29626,0.00005929,0.00016472,0.09135387,-0.13435602,-0.09135387,-0.0997 2420,0.14511270,-0.00094573,-0.00004028,0.00051265,0.00014870,0.000196 05,0.00034157,-0.00009357,-0.00000832,0.00004378,-0.00017630,0.0000014 3,-0.00015296,0.09442993,-0.09610539,-0.13891172,-0.10181238,0.0997242 0,0.14582043,-0.00120681,-0.00145962,0.00277588,0.00005929,-0.00007763 ,-0.00000143,0.00032167,0.00029626,0.00017630,-0.00018785,-0.00060446, -0.00082266,-0.13891172,-0.09442993,-0.09610539,0.01297835,0.01188842, 0.01066088,0.14582043,-0.00145962,-0.00120681,0.00277588,0.00029626,0. 00032167,0.00017630,-0.00007763,0.00005929,-0.00000143,-0.00060446,-0. 00018785,-0.00082266,-0.09442993,-0.13891172,-0.09610539,-0.01066088,- 0.00957688,-0.00813077,0.10181238,0.14582043,0.00251623,0.00251623,-0. 00365753,-0.00016472,-0.00000880,-0.00015296,-0.00000880,-0.00016472,- 0.00015296,0.00082266,0.00082266,0.00126378,-0.09135387,-0.09135387,-0 .13435602,-0.01188842,-0.00915837,-0.00957688,0.09972420,0.09972420,0. 14511270,0.00048643,0.00102089,-0.00068070,-0.00000774,0.00002032,0.00 000832,-0.00023948,-0.00016787,-0.00014870,0.00005929,0.00029626,0.000 16472,-0.13435602,0.09135387,-0.09135387,-0.00957688,0.00915837,-0.011 88842,-0.00957688,0.01188842,-0.00915837,0.14511270,0.00038404,0.00078 454,-0.00082780,0.00002032,-0.00004089,0.00009357,-0.00061121,-0.00023 948,-0.00019605,-0.00007763,0.00032167,0.00000880,0.09610539,-0.138911 72,0.09442993,0.00813077,-0.00957688,0.01066088,-0.01066088,0.01297835 ,-0.01188842,-0.09972420,0.14582043,-0.00004028,-0.00094573,0.00051265 ,-0.00000832,-0.00009357,0.00004378,0.00019605,0.00014870,0.00034157,0 .00000143,-0.00017630,-0.00015296,-0.09610539,0.09442993,-0.13891172,0 .01066088,-0.01188842,0.01297835,-0.00813077,0.01066088,-0.00957688,0. 09972420,-0.10181238,0.14582043,-0.00462999,0.00966302,-0.00778937,0.0 0048643,0.00004028,0.00038404,-0.00120681,-0.00251623,-0.00145962,0.00 078454,0.00094573,0.00102089,0.01345674,-0.00966302,0.00966302,0.00051 265,0.00068070,-0.00082780,0.00051265,0.00082780,-0.00068070,-0.003657 53,-0.00277588,0.00277588,0.50521107,-0.00966302,0.01345674,-0.0096630 2,0.00068070,0.00051265,0.00082780,-0.00277588,-0.00365753,-0.00277588 ,0.00082780,0.00051265,0.00068070,0.00966302,-0.00462999,0.00778937,0. 00004028,0.00048643,-0.00038404,0.00094573,0.00078454,-0.00102089,-0.0 0251623,-0.00120681,0.00145962,0.05406101,0.50521107,-0.00778937,0.009 66302,-0.00462999,0.00102089,0.00094573,0.00078454,-0.00145962,-0.0025 1623,-0.00120681,0.00038404,0.00004028,0.00048643,-0.00966302,0.007789 37,-0.00462999,-0.00094573,-0.00102089,0.00078454,-0.00004028,-0.00038 404,0.00048643,0.00251623,0.00145962,-0.00120681,-0.05406101,0.0540610 1,0.50521107,0.00048643,-0.00068070,0.00102089,-0.00000774,0.00000832, 0.00002032,0.00005929,0.00016472,0.00029626,-0.00023948,-0.00014870,-0 .00016787,-0.00365753,0.00251623,-0.00251623,-0.00015296,-0.00016472,0 .00000880,-0.00015296,-0.00000880,0.00016472,0.00126378,0.00082266,-0. 00082266,-0.13435602,-0.09135387,0.09135387,0.14511270,-0.00004028,0.0 0051265,-0.00094573,-0.00000832,0.00004378,-0.00009357,0.00000143,-0.0 0015296,-0.00017630,0.00019605,0.00034157,0.00014870,0.00277588,-0.001 20681,0.00145962,-0.00000143,0.00005929,0.00007763,0.00017630,0.000321 67,-0.00029626,-0.00082266,-0.00018785,0.00060446,-0.09610539,-0.13891 172,0.09442993,0.09972420,0.14582043,0.00038404,-0.00082780,0.00078454 ,0.00002032,0.00009357,-0.00004089,-0.00007763,0.00000880,0.00032167,- 0.00061121,-0.00019605,-0.00023948,-0.00277588,0.00145962,-0.00120681, -0.00017630,-0.00029626,0.00032167,0.00000143,0.00007763,0.00005929,0. 00082266,0.00060446,-0.00018785,0.09610539,0.09442993,-0.13891172,-0.0 9972420,-0.10181238,0.14582043,-0.00120681,0.00277588,-0.00145962,0.00 005929,-0.00000143,-0.00007763,-0.00018785,-0.00082266,-0.00060446,0.0 0032167,0.00017630,0.00029626,0.00051265,-0.00004028,0.00094573,0.0000 4378,-0.00000832,0.00009357,0.00034157,0.00019605,-0.00014870,-0.00015 296,0.00000143,0.00017630,-0.13891172,-0.09610539,-0.09442993,-0.00957 688,-0.00813077,-0.01066088,0.14582043,0.00251623,-0.00365753,0.002516 23,-0.00016472,-0.00015296,-0.00000880,0.00082266,0.00126378,0.0008226 6,-0.00000880,-0.00015296,-0.00016472,-0.00068070,0.00048643,-0.001020 89,0.00000832,-0.00000774,-0.00002032,-0.00014870,-0.00023948,0.000167 87,0.00016472,0.00005929,-0.00029626,-0.09135387,-0.13435602,-0.091353 87,-0.00915837,-0.00957688,-0.01188842,0.09972420,0.14511270,-0.001459 62,0.00277588,-0.00120681,0.00029626,0.00017630,0.00032167,-0.00060446 ,-0.00082266,-0.00018785,-0.00007763,-0.00000143,0.00005929,0.00082780 ,-0.00038404,0.00078454,-0.00009357,-0.00002032,-0.00004089,0.00019605 ,0.00061121,-0.00023948,-0.00000880,0.00007763,0.00032167,-0.09442993, -0.09610539,-0.13891172,0.01188842,0.01066088,0.01297835,0.10181238,0. 09972420,0.14582043,0.00078454,-0.00082780,0.00038404,-0.00023948,-0.0 0019605,-0.00061121,0.00032167,0.00000880,-0.00007763,-0.00004089,0.00 009357,0.00002032,0.00051265,-0.00094573,0.00004028,0.00034157,0.00014 870,-0.00019605,0.00004378,-0.00009357,0.00000832,-0.00015296,-0.00017 630,-0.00000143,-0.13891172,0.09442993,0.09610539,-0.00957688,0.010660 88,0.00813077,0.01297835,-0.01188842,-0.01066088,0.14582043,-0.0009457 3,0.00051265,-0.00004028,0.00014870,0.00034157,0.00019605,-0.00017630, -0.00015296,0.00000143,-0.00009357,0.00004378,-0.00000832,-0.00082780, 0.00078454,-0.00038404,-0.00019605,-0.00023948,0.00061121,0.00009357,- 0.00004089,-0.00002032,0.00000880,0.00032167,0.00007763,0.09442993,-0. 13891172,-0.09610539,-0.01188842,0.01297835,0.01066088,0.01066088,-0.0 0957688,-0.00813077,-0.10181238,0.14582043,0.00102089,-0.00068070,0.00 048643,-0.00016787,-0.00014870,-0.00023948,0.00029626,0.00016472,0.000 05929,0.00002032,0.00000832,-0.00000774,0.00068070,-0.00102089,0.00048 643,0.00014870,0.00016787,-0.00023948,-0.00000832,-0.00002032,-0.00000 774,-0.00016472,-0.00029626,0.00005929,0.09135387,-0.09135387,-0.13435 602,0.00915837,-0.01188842,-0.00957688,0.01188842,-0.00915837,-0.00957 688,-0.09972420,0.09972420,0.14511270,0.01345674,-0.00966302,-0.009663 02,-0.00365753,-0.00277588,-0.00277588,0.00051265,0.00068070,0.0008278 0,0.00051265,0.00082780,0.00068070,-0.00462999,0.00966302,0.00778937,- 0.00120681,-0.00251623,0.00145962,0.00078454,0.00094573,-0.00102089,0. 00048643,0.00004028,-0.00038404,-0.00462999,0.00778937,0.00966302,0.00 048643,-0.00038404,0.00004028,0.00078454,-0.00102089,0.00094573,-0.001 20681,0.00145962,-0.00251623,0.50521107,0.00966302,-0.00462999,-0.0077 8937,-0.00251623,-0.00120681,-0.00145962,0.00004028,0.00048643,0.00038 404,0.00094573,0.00078454,0.00102089,-0.00966302,0.01345674,0.00966302 ,-0.00277588,-0.00365753,0.00277588,0.00082780,0.00051265,-0.00068070, 0.00068070,0.00051265,-0.00082780,0.00778937,-0.00462999,-0.00966302,- 0.00102089,0.00078454,-0.00094573,-0.00038404,0.00048643,-0.00004028,0 .00145962,-0.00120681,0.00251623,0.05406101,0.50521107,0.00966302,-0.0 0778937,-0.00462999,-0.00251623,-0.00145962,-0.00120681,0.00094573,0.0 0102089,0.00078454,0.00004028,0.00038404,0.00048643,0.00778937,-0.0096 6302,-0.00462999,0.00145962,0.00251623,-0.00120681,-0.00038404,-0.0000 4028,0.00048643,-0.00102089,-0.00094573,0.00078454,-0.00966302,0.00966 302,0.01345674,0.00068070,-0.00082780,0.00051265,0.00082780,-0.0006807 0,0.00051265,-0.00277588,0.00277588,-0.00365753,0.05406101,-0.05406101 ,0.50521107,0.00051265,-0.00094573,-0.00004028,-0.00015296,-0.00017630 ,0.00000143,0.00034157,0.00014870,0.00019605,0.00004378,-0.00009357,-0 .00000832,0.00078454,-0.00082780,-0.00038404,0.00032167,0.00000880,0.0 0007763,-0.00004089,0.00009357,-0.00002032,-0.00023948,-0.00019605,0.0 0061121,-0.00120681,0.00145962,0.00277588,0.00005929,0.00007763,-0.000 00143,0.00032167,-0.00029626,0.00017630,-0.00018785,0.00060446,-0.0008 2266,-0.13891172,0.09442993,-0.09610539,0.14582043,-0.00082780,0.00078 454,0.00038404,0.00000880,0.00032167,-0.00007763,-0.00019605,-0.000239 48,-0.00061121,0.00009357,-0.00004089,0.00002032,-0.00094573,0.0005126 5,0.00004028,-0.00017630,-0.00015296,-0.00000143,-0.00009357,0.0000437 8,0.00000832,0.00014870,0.00034157,-0.00019605,0.00145962,-0.00120681, -0.00277588,-0.00029626,0.00032167,-0.00017630,0.00007763,0.00005929,0 .00000143,0.00060446,-0.00018785,0.00082266,0.09442993,-0.13891172,0.0 9610539,-0.10181238,0.14582043,-0.00068070,0.00102089,0.00048643,0.000 16472,0.00029626,0.00005929,-0.00014870,-0.00016787,-0.00023948,0.0000 0832,0.00002032,-0.00000774,-0.00102089,0.00068070,0.00048643,-0.00029 626,-0.00016472,0.00005929,-0.00002032,-0.00000832,-0.00000774,0.00016 787,0.00014870,-0.00023948,0.00251623,-0.00251623,-0.00365753,-0.00016 472,0.00000880,-0.00015296,-0.00000880,0.00016472,-0.00015296,0.000822 66,-0.00082266,0.00126378,-0.09135387,0.09135387,-0.13435602,0.0997242 0,-0.09972420,0.14511270,-0.00365753,0.00251623,0.00251623,0.00126378, 0.00082266,0.00082266,-0.00015296,-0.00016472,-0.00000880,-0.00015296, -0.00000880,-0.00016472,0.00048643,-0.00068070,-0.00102089,0.00005929, 0.00016472,-0.00029626,-0.00023948,-0.00014870,0.00016787,-0.00000774, 0.00000832,-0.00002032,0.00048643,-0.00102089,-0.00068070,-0.00000774, -0.00002032,0.00000832,-0.00023948,0.00016787,-0.00014870,0.00005929,- 0.00029626,0.00016472,-0.13435602,-0.09135387,-0.09135387,-0.00957688, -0.01188842,-0.00915837,0.14511270,0.00277588,-0.00120681,-0.00145962, -0.00082266,-0.00018785,-0.00060446,-0.00000143,0.00005929,-0.00007763 ,0.00017630,0.00032167,0.00029626,-0.00004028,0.00051265,0.00094573,0. 00000143,-0.00015296,0.00017630,0.00019605,0.00034157,-0.00014870,-0.0 0000832,0.00004378,0.00009357,-0.00038404,0.00078454,0.00082780,-0.000 02032,-0.00004089,-0.00009357,0.00061121,-0.00023948,0.00019605,0.0000 7763,0.00032167,-0.00000880,-0.09610539,-0.13891172,-0.09442993,0.0106 6088,0.01297835,0.01188842,0.09972420,0.14582043,0.00277588,-0.0014596 2,-0.00120681,-0.00082266,-0.00060446,-0.00018785,0.00017630,0.0002962 6,0.00032167,-0.00000143,-0.00007763,0.00005929,-0.00038404,0.00082780 ,0.00078454,0.00007763,-0.00000880,0.00032167,0.00061121,0.00019605,-0 .00023948,-0.00002032,-0.00009357,-0.00004089,-0.00004028,0.00094573,0 .00051265,-0.00000832,0.00009357,0.00004378,0.00019605,-0.00014870,0.0 0034157,0.00000143,0.00017630,-0.00015296,-0.09610539,-0.09442993,-0.1 3891172,-0.00813077,-0.01066088,-0.00957688,0.09972420,0.10181238,0.14 582043,0.00051265,-0.00004028,-0.00094573,-0.00015296,0.00000143,-0.00 017630,0.00004378,-0.00000832,-0.00009357,0.00034157,0.00019605,0.0001 4870,-0.00120681,0.00277588,0.00145962,-0.00018785,-0.00082266,0.00060 446,0.00032167,0.00017630,-0.00029626,0.00005929,-0.00000143,0.0000776 3,0.00078454,-0.00038404,-0.00082780,-0.00023948,0.00061121,-0.0001960 5,-0.00004089,-0.00002032,0.00009357,0.00032167,0.00007763,0.00000880, -0.13891172,-0.09610539,0.09442993,0.01297835,0.01066088,-0.01188842,- 0.00957688,-0.00813077,0.01066088,0.14582043,-0.00068070,0.00048643,0. 00102089,0.00016472,0.00005929,0.00029626,0.00000832,-0.00000774,0.000 02032,-0.00014870,-0.00023948,-0.00016787,0.00251623,-0.00365753,-0.00 251623,0.00082266,0.00126378,-0.00082266,-0.00000880,-0.00015296,0.000 16472,-0.00016472,-0.00015296,0.00000880,-0.00102089,0.00048643,0.0006 8070,0.00016787,-0.00023948,0.00014870,-0.00002032,-0.00000774,-0.0000 0832,-0.00029626,0.00005929,-0.00016472,-0.09135387,-0.13435602,0.0913 5387,-0.01188842,-0.00957688,0.00915837,-0.00915837,-0.00957688,0.0118 8842,0.09972420,0.14511270,-0.00082780,0.00038404,0.00078454,0.0000088 0,-0.00007763,0.00032167,0.00009357,0.00002032,-0.00004089,-0.00019605 ,-0.00061121,-0.00023948,0.00145962,-0.00277588,-0.00120681,0.00060446 ,0.00082266,-0.00018785,0.00007763,0.00000143,0.00005929,-0.00029626,- 0.00017630,0.00032167,-0.00094573,0.00004028,0.00051265,0.00014870,-0. 00019605,0.00034157,-0.00009357,0.00000832,0.00004378,-0.00017630,-0.0 0000143,-0.00015296,0.09442993,0.09610539,-0.13891172,0.01066088,0.008 13077,-0.00957688,-0.01188842,-0.01066088,0.01297835,-0.10181238,-0.09 972420,0.14582043,-0.09472446,-0.03392186,-0.03392186,0.01049975,0.008 71036,0.00871036,-0.01086734,-0.01133705,-0.00875291,-0.01086734,-0.00 875291,-0.01133705,-0.09472446,-0.03392186,0.03392186,-0.01086734,-0.0 1133705,0.00875291,-0.01086734,-0.00875291,0.01133705,0.01049975,0.008 71036,-0.00871036,-0.09472446,0.03392186,-0.03392186,0.01049975,-0.008 71036,0.00871036,-0.01086734,0.01133705,-0.00875291,-0.01086734,0.0087 5291,-0.01133705,-0.09472446,0.03392186,0.03392186,-0.01086734,0.00875 291,0.01133705,0.01049975,-0.00871036,-0.00871036,-0.01086734,0.011337 05,0.00875291,0.42383756,-0.03392186,-0.09472446,-0.03392186,-0.011337 05,-0.01086734,-0.00875291,0.00871036,0.01049975,0.00871036,-0.0087529 1,-0.01086734,-0.01133705,-0.03392186,-0.09472446,0.03392186,0.0087103 6,0.01049975,-0.00871036,-0.00875291,-0.01086734,0.01133705,-0.0113370 5,-0.01086734,0.00875291,0.03392186,-0.09472446,0.03392186,0.01133705, -0.01086734,0.00875291,-0.00871036,0.01049975,-0.00871036,0.00875291,- 0.01086734,0.01133705,0.03392186,-0.09472446,-0.03392186,0.00875291,-0 .01086734,-0.01133705,0.01133705,-0.01086734,-0.00875291,-0.00871036,0 .01049975,0.00871036,0.,0.42383756,-0.03392186,-0.03392186,-0.09472446 ,-0.01133705,-0.00875291,-0.01086734,-0.00875291,-0.01133705,-0.010867 34,0.00871036,0.00871036,0.01049975,0.03392186,0.03392186,-0.09472446, 0.00875291,0.01133705,-0.01086734,-0.00871036,-0.00871036,0.01049975,0 .01133705,0.00875291,-0.01086734,-0.03392186,0.03392186,-0.09472446,-0 .01133705,0.00875291,-0.01086734,-0.00875291,0.01133705,-0.01086734,0. 00871036,-0.00871036,0.01049975,0.03392186,-0.03392186,-0.09472446,-0. 00871036,0.00871036,0.01049975,0.01133705,-0.00875291,-0.01086734,0.00 875291,-0.01133705,-0.01086734,0.,0.,0.42383756||-0.00017811,-0.000178 11,-0.00017811,0.00010314,0.00003415,0.00003415,0.00003415,0.00010314, 0.00003415,0.00003415,0.00003415,0.00010314,0.00017811,0.00017811,-0.0 0017811,-0.00003415,-0.00010314,0.00003415,-0.00003415,-0.00003415,0.0 0010314,-0.00010314,-0.00003415,0.00003415,0.00017811,-0.00017811,0.00 017811,-0.00010314,0.00003415,-0.00003415,-0.00003415,0.00010314,-0.00 003415,-0.00003415,0.00003415,-0.00010314,-0.00017811,0.00017811,0.000 17811,0.00003415,-0.00003415,-0.00010314,0.00010314,-0.00003415,-0.000 03415,0.00003415,-0.00010314,-0.00003415,0.,0.,0.|||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 21:13:22 2019.