Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8224. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bg1417\Desktop\3rdyearlab\ionic_n_opt_sym_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/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=-5,140=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; ---------- N freq sym ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.87146 0.87146 0.87146 H 0.23306 1.49631 1.49631 H 1.49631 0.23306 1.49631 H 1.49631 1.49631 0.23306 C -0.87146 -0.87146 0.87146 H -1.49631 -0.23306 1.49631 H -1.49631 -1.49631 0.23306 H -0.23306 -1.49631 1.49631 C 0.87146 -0.87146 -0.87146 H 0.23306 -1.49631 -1.49631 H 1.49631 -0.23306 -1.49631 H 1.49631 -1.49631 -0.23306 C -0.87146 0.87146 -0.87146 H -0.23306 1.49631 -1.49631 H -1.49631 0.23306 -1.49631 H -1.49631 1.49631 -0.23306 N 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 0.871459 0.871459 0.871459 2 1 0 0.233061 1.496314 1.496314 3 1 0 1.496314 0.233061 1.496314 4 1 0 1.496314 1.496314 0.233061 5 6 0 -0.871459 -0.871459 0.871459 6 1 0 -1.496314 -0.233061 1.496314 7 1 0 -1.496314 -1.496314 0.233061 8 1 0 -0.233061 -1.496314 1.496314 9 6 0 0.871459 -0.871459 -0.871459 10 1 0 0.233061 -1.496314 -1.496314 11 1 0 1.496314 -0.233061 -1.496314 12 1 0 1.496314 -1.496314 -0.233061 13 6 0 -0.871459 0.871459 -0.871459 14 1 0 -0.233061 1.496314 -1.496314 15 1 0 -1.496314 0.233061 -1.496314 16 1 0 -1.496314 1.496314 -0.233061 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090156 0.000000 3 H 1.090156 1.786510 0.000000 4 H 1.090156 1.786510 1.786510 0.000000 5 C 2.464858 2.686402 2.686402 3.408849 0.000000 6 H 2.686402 2.445706 3.028711 3.679996 1.090156 7 H 3.408849 3.679996 3.679996 4.232215 1.090156 8 H 2.686402 3.028711 2.445706 3.679996 1.090156 9 C 2.464858 3.408849 2.686402 2.686402 2.464858 10 H 3.408849 4.232215 3.679996 3.679996 2.686402 11 H 2.686402 3.679996 3.028711 2.445706 3.408849 12 H 2.686402 3.679996 2.445706 3.028711 2.686402 13 C 2.464858 2.686402 3.408849 2.686402 2.464858 14 H 2.686402 3.028711 3.679996 2.445706 3.408849 15 H 3.408849 3.679996 4.232215 3.679996 2.686402 16 H 2.686402 2.445706 3.679996 3.028711 2.686402 17 N 1.509411 2.128903 2.128903 2.128903 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786510 0.000000 8 H 1.786510 1.786510 0.000000 9 C 3.408849 2.686402 2.686402 0.000000 10 H 3.679996 2.445706 3.028711 1.090156 0.000000 11 H 4.232215 3.679996 3.679996 1.090156 1.786510 12 H 3.679996 3.028711 2.445706 1.090156 1.786510 13 C 2.686402 2.686402 3.408849 2.464858 2.686402 14 H 3.679996 3.679996 4.232215 2.686402 3.028711 15 H 3.028711 2.445706 3.679996 2.686402 2.445706 16 H 2.445706 3.028711 3.679996 3.408849 3.679996 17 N 2.128903 2.128903 2.128903 1.509411 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 C 2.686402 3.408849 0.000000 14 H 2.445706 3.679996 1.090156 0.000000 15 H 3.028711 3.679996 1.090156 1.786510 0.000000 16 H 3.679996 4.232215 1.090156 1.786510 1.786510 17 N 2.128903 2.128903 1.509411 2.128903 2.128903 16 17 16 H 0.000000 17 N 2.128903 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),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 0.871459 0.871459 0.871459 2 1 0 0.233061 1.496314 1.496314 3 1 0 1.496314 0.233061 1.496314 4 1 0 1.496314 1.496314 0.233061 5 6 0 -0.871459 -0.871459 0.871459 6 1 0 -1.496314 -0.233061 1.496314 7 1 0 -1.496314 -1.496314 0.233061 8 1 0 -0.233061 -1.496314 1.496314 9 6 0 0.871459 -0.871459 -0.871459 10 1 0 0.233061 -1.496314 -1.496314 11 1 0 1.496314 -0.233061 -1.496314 12 1 0 1.496314 -1.496314 -0.233061 13 6 0 -0.871459 0.871459 -0.871459 14 1 0 -0.233061 1.496314 -1.496314 15 1 0 -1.496314 0.233061 -1.496314 16 1 0 -1.496314 1.496314 -0.233061 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175319 4.6175319 4.6175319 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0922098645 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= 135 RedAO= T EigKep= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181326682 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 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 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.77D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.92D-04 4.27D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.13D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.39D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 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: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19647 -0.92557 -0.92557 -0.92557 -0.80747 Alpha occ. eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62248 -0.62248 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13305 -0.06862 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00427 -0.00427 -0.00427 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29160 0.29160 0.29160 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37128 0.44841 0.44841 0.44841 Alpha virt. eigenvalues -- 0.54821 0.54821 0.54821 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77916 0.77916 0.77916 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27497 1.27497 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58815 1.61881 1.61881 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69272 1.69272 Alpha virt. eigenvalues -- 1.69272 1.82226 1.82226 1.82226 1.83660 Alpha virt. eigenvalues -- 1.86855 1.86855 1.86855 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92363 1.92363 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10496 2.21823 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40723 2.40723 2.44142 2.44142 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47841 2.47841 2.47841 2.66410 Alpha virt. eigenvalues -- 2.66410 2.66410 2.71269 2.71269 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95986 3.03763 3.03763 Alpha virt. eigenvalues -- 3.03763 3.20525 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96315 Alpha virt. eigenvalues -- 4.31130 4.33172 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64880 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00160 0.00002 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00160 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 13 4XY 0.00010 -0.00008 0.00003 -0.00008 0.00001 14 4XZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 -0.00002 0.00009 0.00002 0.00004 20 3PZ 0.00004 0.00009 -0.00002 0.00002 0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 24 3PY 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 25 3PZ 0.00004 0.00002 -0.00002 0.00009 0.00004 26 4 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 27 2S -0.00004 0.00096 0.00196 0.00096 0.00108 28 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 29 3PY 0.00004 -0.00002 0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 31 5 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 32 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 33 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 34 2PY 0.00016 -0.00037 0.00021 -0.00021 0.00021 35 2PZ -0.00016 0.00021 -0.00037 0.00021 -0.00021 36 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 37 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 38 3PY -0.00004 0.00160 -0.00002 0.00002 0.00018 39 3PZ 0.00004 -0.00002 0.00160 -0.00002 -0.00018 40 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 41 4YY 0.00010 0.00445 -0.00436 0.00436 -0.00457 42 4ZZ 0.00010 0.00436 -0.00445 0.00436 -0.00457 43 4XY 0.00010 0.00008 0.00003 0.00008 0.00001 44 4XZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 45 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 47 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 48 3PX -0.00004 0.00002 -0.00009 -0.00002 -0.00004 49 3PY -0.00002 -0.00011 0.00008 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 52 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 53 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 0.00008 -0.00011 0.00008 -0.00003 56 8 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 57 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 58 3PX -0.00002 -0.00008 0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00002 -0.00009 0.00002 -0.00004 60 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 61 9 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 62 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 63 2PX -0.00016 0.00021 0.00021 -0.00037 -0.00021 64 2PY 0.00016 -0.00037 -0.00021 0.00021 0.00021 65 2PZ 0.00016 -0.00021 -0.00037 0.00021 0.00021 66 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 67 3PX 0.00004 -0.00002 -0.00002 0.00160 -0.00018 68 3PY -0.00004 0.00160 0.00002 -0.00002 0.00018 69 3PZ -0.00004 0.00002 0.00160 -0.00002 0.00018 70 4XX 0.00010 0.00436 0.00436 -0.00445 -0.00457 71 4YY 0.00010 0.00445 0.00436 -0.00436 -0.00457 72 4ZZ 0.00010 0.00436 0.00445 -0.00436 -0.00457 73 4XY -0.00010 -0.00008 0.00003 0.00008 -0.00001 74 4XZ -0.00010 0.00003 -0.00008 0.00008 -0.00001 75 4YZ 0.00010 0.00008 0.00008 0.00003 0.00001 76 10 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 77 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 78 3PX 0.00002 0.00008 0.00008 -0.00011 -0.00003 79 3PY -0.00004 -0.00002 0.00009 -0.00002 -0.00004 80 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 81 11 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 82 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 83 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 84 3PY -0.00002 -0.00011 -0.00008 0.00008 0.00003 85 3PZ -0.00004 0.00002 -0.00002 -0.00009 -0.00004 86 12 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 87 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 88 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 89 3PY -0.00004 -0.00002 0.00002 -0.00009 -0.00004 90 3PZ -0.00002 -0.00008 -0.00011 0.00008 0.00003 91 13 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 92 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 93 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 94 2PY -0.00016 -0.00037 0.00021 0.00021 -0.00021 95 2PZ 0.00016 0.00021 -0.00037 -0.00021 0.00021 96 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 97 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 98 3PY 0.00004 0.00160 -0.00002 -0.00002 -0.00018 99 3PZ -0.00004 -0.00002 0.00160 0.00002 0.00018 100 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 101 4YY 0.00010 -0.00445 0.00436 0.00436 -0.00457 102 4ZZ 0.00010 -0.00436 0.00445 0.00436 -0.00457 103 4XY -0.00010 0.00008 0.00003 -0.00008 -0.00001 104 4XZ 0.00010 0.00003 0.00008 0.00008 0.00001 105 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 106 14 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 107 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 108 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 109 3PY 0.00004 -0.00002 -0.00009 -0.00002 0.00004 110 3PZ -0.00004 -0.00009 -0.00002 0.00002 -0.00004 111 15 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 112 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 113 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 114 3PY 0.00002 -0.00011 0.00008 0.00008 -0.00003 115 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 116 16 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 117 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 118 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 119 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 120 3PZ -0.00002 0.00008 -0.00011 -0.00008 0.00003 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 0.00050 123 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00109 127 3PX 0.00000 0.00000 0.00000 0.00068 0.00000 128 3PY 0.00000 0.00068 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00068 0.00000 0.00000 130 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 131 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 133 4XY 0.00000 0.00000 -0.00035 0.00000 0.00000 134 4XZ 0.00000 -0.00035 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00035 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19647 -0.92557 -0.92557 -0.92557 -0.80747 1 1 C 1S -0.05892 -0.09721 -0.09721 -0.09721 0.07372 2 2S 0.11088 0.19077 0.19077 0.19077 -0.14713 3 2PX -0.04265 -0.02472 -0.02472 0.01934 -0.07179 4 2PY -0.04265 -0.02472 0.01934 -0.02472 -0.07179 5 2PZ -0.04265 0.01934 -0.02472 -0.02472 -0.07179 6 3S 0.03493 0.16338 0.16338 0.16338 -0.17543 7 3PX 0.00244 -0.00393 -0.00393 0.00263 -0.00967 8 3PY 0.00244 -0.00393 0.00263 -0.00393 -0.00967 9 3PZ 0.00244 0.00263 -0.00393 -0.00393 -0.00967 10 4XX -0.00045 -0.00268 -0.00268 -0.00773 0.00446 11 4YY -0.00045 -0.00268 -0.00773 -0.00268 0.00446 12 4ZZ -0.00045 -0.00773 -0.00268 -0.00268 0.00446 13 4XY 0.00747 0.00301 0.00058 0.00058 0.00792 14 4XZ 0.00747 0.00058 0.00301 0.00058 0.00792 15 4YZ 0.00747 0.00058 0.00058 0.00301 0.00792 16 2 H 1S 0.02342 0.06940 0.06940 0.04839 -0.07938 17 2S 0.00347 0.01770 0.01770 0.00743 -0.03231 18 3PX 0.00138 0.00360 0.00360 0.00361 -0.00416 19 3PY -0.00232 -0.00433 -0.00329 -0.00317 0.00271 20 3PZ -0.00232 -0.00329 -0.00433 -0.00317 0.00271 21 3 H 1S 0.02342 0.06940 0.04839 0.06940 -0.07938 22 2S 0.00347 0.01770 0.00743 0.01770 -0.03231 23 3PX -0.00232 -0.00433 -0.00317 -0.00329 0.00271 24 3PY 0.00138 0.00360 0.00361 0.00360 -0.00416 25 3PZ -0.00232 -0.00329 -0.00317 -0.00433 0.00271 26 4 H 1S 0.02342 0.04839 0.06940 0.06940 -0.07938 27 2S 0.00347 0.00743 0.01770 0.01770 -0.03231 28 3PX -0.00232 -0.00317 -0.00433 -0.00329 0.00271 29 3PY -0.00232 -0.00317 -0.00329 -0.00433 0.00271 30 3PZ 0.00138 0.00361 0.00360 0.00360 -0.00416 31 5 C 1S -0.05892 -0.09721 0.09721 0.09721 0.07372 32 2S 0.11088 0.19077 -0.19077 -0.19077 -0.14713 33 2PX 0.04265 0.02472 -0.02472 0.01934 0.07179 34 2PY 0.04265 0.02472 0.01934 -0.02472 0.07179 35 2PZ -0.04265 0.01934 0.02472 0.02472 -0.07179 36 3S 0.03493 0.16338 -0.16338 -0.16338 -0.17543 37 3PX -0.00244 0.00393 -0.00393 0.00263 0.00967 38 3PY -0.00244 0.00393 0.00263 -0.00393 0.00967 39 3PZ 0.00244 0.00263 0.00393 0.00393 -0.00967 40 4XX -0.00045 -0.00268 0.00268 0.00773 0.00446 41 4YY -0.00045 -0.00268 0.00773 0.00268 0.00446 42 4ZZ -0.00045 -0.00773 0.00268 0.00268 0.00446 43 4XY 0.00747 0.00301 -0.00058 -0.00058 0.00792 44 4XZ -0.00747 -0.00058 0.00301 0.00058 -0.00792 45 4YZ -0.00747 -0.00058 0.00058 0.00301 -0.00792 46 6 H 1S 0.02342 0.06940 -0.04839 -0.06940 -0.07938 47 2S 0.00347 0.01770 -0.00743 -0.01770 -0.03231 48 3PX 0.00232 0.00433 -0.00317 -0.00329 -0.00271 49 3PY -0.00138 -0.00360 0.00361 0.00360 0.00416 50 3PZ -0.00232 -0.00329 0.00317 0.00433 0.00271 51 7 H 1S 0.02342 0.04839 -0.06940 -0.06940 -0.07938 52 2S 0.00347 0.00743 -0.01770 -0.01770 -0.03231 53 3PX 0.00232 0.00317 -0.00433 -0.00329 -0.00271 54 3PY 0.00232 0.00317 -0.00329 -0.00433 -0.00271 55 3PZ 0.00138 0.00361 -0.00360 -0.00360 -0.00416 56 8 H 1S 0.02342 0.06940 -0.06940 -0.04839 -0.07938 57 2S 0.00347 0.01770 -0.01770 -0.00743 -0.03231 58 3PX -0.00138 -0.00360 0.00360 0.00361 0.00416 59 3PY 0.00232 0.00433 -0.00329 -0.00317 -0.00271 60 3PZ -0.00232 -0.00329 0.00433 0.00317 0.00271 61 9 C 1S -0.05892 0.09721 0.09721 -0.09721 0.07372 62 2S 0.11088 -0.19077 -0.19077 0.19077 -0.14713 63 2PX -0.04265 0.02472 0.02472 0.01934 -0.07179 64 2PY 0.04265 -0.02472 0.01934 0.02472 0.07179 65 2PZ 0.04265 0.01934 -0.02472 0.02472 0.07179 66 3S 0.03493 -0.16338 -0.16338 0.16338 -0.17543 67 3PX 0.00244 0.00393 0.00393 0.00263 -0.00967 68 3PY -0.00244 -0.00393 0.00263 0.00393 0.00967 69 3PZ -0.00244 0.00263 -0.00393 0.00393 0.00967 70 4XX -0.00045 0.00268 0.00268 -0.00773 0.00446 71 4YY -0.00045 0.00268 0.00773 -0.00268 0.00446 72 4ZZ -0.00045 0.00773 0.00268 -0.00268 0.00446 73 4XY -0.00747 0.00301 0.00058 -0.00058 -0.00792 74 4XZ -0.00747 0.00058 0.00301 -0.00058 -0.00792 75 4YZ 0.00747 -0.00058 -0.00058 0.00301 0.00792 76 10 H 1S 0.02342 -0.06940 -0.06940 0.04839 -0.07938 77 2S 0.00347 -0.01770 -0.01770 0.00743 -0.03231 78 3PX 0.00138 -0.00360 -0.00360 0.00361 -0.00416 79 3PY 0.00232 -0.00433 -0.00329 0.00317 -0.00271 80 3PZ 0.00232 -0.00329 -0.00433 0.00317 -0.00271 81 11 H 1S 0.02342 -0.06940 -0.04839 0.06940 -0.07938 82 2S 0.00347 -0.01770 -0.00743 0.01770 -0.03231 83 3PX -0.00232 0.00433 0.00317 -0.00329 0.00271 84 3PY -0.00138 0.00360 0.00361 -0.00360 0.00416 85 3PZ 0.00232 -0.00329 -0.00317 0.00433 -0.00271 86 12 H 1S 0.02342 -0.04839 -0.06940 0.06940 -0.07938 87 2S 0.00347 -0.00743 -0.01770 0.01770 -0.03231 88 3PX -0.00232 0.00317 0.00433 -0.00329 0.00271 89 3PY 0.00232 -0.00317 -0.00329 0.00433 -0.00271 90 3PZ -0.00138 0.00361 0.00360 -0.00360 0.00416 91 13 C 1S -0.05892 0.09721 -0.09721 0.09721 0.07372 92 2S 0.11088 -0.19077 0.19077 -0.19077 -0.14713 93 2PX 0.04265 -0.02472 0.02472 0.01934 0.07179 94 2PY -0.04265 0.02472 0.01934 0.02472 -0.07179 95 2PZ 0.04265 0.01934 0.02472 -0.02472 0.07179 96 3S 0.03493 -0.16338 0.16338 -0.16338 -0.17543 97 3PX -0.00244 -0.00393 0.00393 0.00263 0.00967 98 3PY 0.00244 0.00393 0.00263 0.00393 -0.00967 99 3PZ -0.00244 0.00263 0.00393 -0.00393 0.00967 100 4XX -0.00045 0.00268 -0.00268 0.00773 0.00446 101 4YY -0.00045 0.00268 -0.00773 0.00268 0.00446 102 4ZZ -0.00045 0.00773 -0.00268 0.00268 0.00446 103 4XY -0.00747 0.00301 -0.00058 0.00058 -0.00792 104 4XZ 0.00747 -0.00058 0.00301 -0.00058 0.00792 105 4YZ -0.00747 0.00058 -0.00058 0.00301 -0.00792 106 14 H 1S 0.02342 -0.06940 0.06940 -0.04839 -0.07938 107 2S 0.00347 -0.01770 0.01770 -0.00743 -0.03231 108 3PX -0.00138 0.00360 -0.00360 0.00361 0.00416 109 3PY -0.00232 0.00433 -0.00329 0.00317 0.00271 110 3PZ 0.00232 -0.00329 0.00433 -0.00317 -0.00271 111 15 H 1S 0.02342 -0.06940 0.04839 -0.06940 -0.07938 112 2S 0.00347 -0.01770 0.00743 -0.01770 -0.03231 113 3PX 0.00232 -0.00433 0.00317 -0.00329 -0.00271 114 3PY 0.00138 -0.00360 0.00361 -0.00360 -0.00416 115 3PZ 0.00232 -0.00329 0.00317 -0.00433 -0.00271 116 16 H 1S 0.02342 -0.04839 0.06940 -0.06940 -0.07938 117 2S 0.00347 -0.00743 0.01770 -0.01770 -0.03231 118 3PX 0.00232 -0.00317 0.00433 -0.00329 -0.00271 119 3PY -0.00232 0.00317 -0.00329 0.00433 0.00271 120 3PZ -0.00138 0.00361 -0.00360 0.00360 0.00416 121 17 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10171 122 2S 0.37965 0.00000 0.00000 0.00000 0.23466 123 2PX 0.00000 0.00000 0.00000 0.23761 0.00000 124 2PY 0.00000 0.00000 0.23761 0.00000 0.00000 125 2PZ 0.00000 0.23761 0.00000 0.00000 0.00000 126 3S 0.43072 0.00000 0.00000 0.00000 0.36808 127 3PX 0.00000 0.00000 0.00000 0.11797 0.00000 128 3PY 0.00000 0.00000 0.11797 0.00000 0.00000 129 3PZ 0.00000 0.11797 0.00000 0.00000 0.00000 130 4XX -0.00501 0.00000 0.00000 0.00000 -0.00606 131 4YY -0.00501 0.00000 0.00000 0.00000 -0.00606 132 4ZZ -0.00501 0.00000 0.00000 0.00000 -0.00606 133 4XY 0.00000 0.01367 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.01367 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.01367 0.00000 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O Eigenvalues -- -0.69898 -0.69898 -0.69898 -0.62248 -0.62248 1 1 C 1S 0.03010 0.03010 0.03010 0.00000 0.00000 2 2S -0.05963 -0.05963 -0.05963 0.00000 0.00000 3 2PX -0.13838 0.03806 -0.13838 0.17530 -0.08037 4 2PY 0.03806 -0.13838 -0.13838 -0.15725 -0.11163 5 2PZ -0.13838 -0.13838 0.03806 -0.01805 0.19200 6 3S -0.10488 -0.10488 -0.10488 0.00000 0.00000 7 3PX -0.04212 0.02435 -0.04212 0.09192 -0.04214 8 3PY 0.02435 -0.04212 -0.04212 -0.08245 -0.05853 9 3PZ -0.04212 -0.04212 0.02435 -0.00946 0.10067 10 4XX 0.00530 -0.00541 0.00530 -0.00199 0.00091 11 4YY -0.00541 0.00530 0.00530 0.00178 0.00127 12 4ZZ 0.00530 0.00530 -0.00541 0.00020 -0.00218 13 4XY 0.00650 0.00650 0.00427 0.00055 -0.00582 14 4XZ 0.00427 0.00650 0.00650 0.00477 0.00338 15 4YZ 0.00650 0.00427 0.00650 -0.00531 0.00244 16 2 H 1S -0.01310 -0.12383 -0.01310 -0.12041 0.05520 17 2S 0.00087 -0.06999 0.00087 -0.07312 0.03352 18 3PX -0.00341 -0.00331 -0.00341 -0.00090 0.00041 19 3PY 0.00109 0.00295 -0.00140 0.00151 -0.00426 20 3PZ -0.00140 0.00295 0.00109 0.00421 0.00163 21 3 H 1S -0.12383 -0.01310 -0.01310 0.10801 0.07668 22 2S -0.06999 0.00087 0.00087 0.06560 0.04657 23 3PX 0.00295 0.00109 -0.00140 -0.00069 -0.00446 24 3PY -0.00331 -0.00341 -0.00341 0.00080 0.00057 25 3PZ 0.00295 -0.00140 0.00109 -0.00444 0.00082 26 4 H 1S -0.01310 -0.01310 -0.12383 0.01240 -0.13188 27 2S 0.00087 0.00087 -0.06999 0.00753 -0.08009 28 3PX -0.00140 0.00109 0.00295 0.00293 0.00343 29 3PY 0.00109 -0.00140 0.00295 -0.00352 0.00283 30 3PZ -0.00341 -0.00341 -0.00331 0.00009 -0.00098 31 5 C 1S -0.03010 -0.03010 0.03010 0.00000 0.00000 32 2S 0.05963 0.05963 -0.05963 0.00000 0.00000 33 2PX -0.13838 0.03806 0.13838 -0.17530 0.08037 34 2PY 0.03806 -0.13838 0.13838 0.15725 0.11163 35 2PZ 0.13838 0.13838 0.03806 -0.01805 0.19200 36 3S 0.10488 0.10488 -0.10488 0.00000 0.00000 37 3PX -0.04212 0.02435 0.04212 -0.09192 0.04214 38 3PY 0.02435 -0.04212 0.04212 0.08245 0.05853 39 3PZ 0.04212 0.04212 0.02435 -0.00946 0.10067 40 4XX -0.00530 0.00541 0.00530 -0.00199 0.00091 41 4YY 0.00541 -0.00530 0.00530 0.00178 0.00127 42 4ZZ -0.00530 -0.00530 -0.00541 0.00020 -0.00218 43 4XY -0.00650 -0.00650 0.00427 0.00055 -0.00582 44 4XZ 0.00427 0.00650 -0.00650 -0.00477 -0.00338 45 4YZ 0.00650 0.00427 -0.00650 0.00531 -0.00244 46 6 H 1S 0.12383 0.01310 -0.01310 0.10801 0.07668 47 2S 0.06999 -0.00087 0.00087 0.06560 0.04657 48 3PX 0.00295 0.00109 0.00140 0.00069 0.00446 49 3PY -0.00331 -0.00341 0.00341 -0.00080 -0.00057 50 3PZ -0.00295 0.00140 0.00109 -0.00444 0.00082 51 7 H 1S 0.01310 0.01310 -0.12383 0.01240 -0.13188 52 2S -0.00087 -0.00087 -0.06999 0.00753 -0.08009 53 3PX -0.00140 0.00109 -0.00295 -0.00293 -0.00343 54 3PY 0.00109 -0.00140 -0.00295 0.00352 -0.00283 55 3PZ 0.00341 0.00341 -0.00331 0.00009 -0.00098 56 8 H 1S 0.01310 0.12383 -0.01310 -0.12041 0.05520 57 2S -0.00087 0.06999 0.00087 -0.07312 0.03352 58 3PX -0.00341 -0.00331 0.00341 0.00090 -0.00041 59 3PY 0.00109 0.00295 0.00140 -0.00151 0.00426 60 3PZ 0.00140 -0.00295 0.00109 0.00421 0.00163 61 9 C 1S -0.03010 0.03010 -0.03010 0.00000 0.00000 62 2S 0.05963 -0.05963 0.05963 0.00000 0.00000 63 2PX 0.13838 0.03806 0.13838 0.17530 -0.08037 64 2PY 0.03806 0.13838 -0.13838 0.15725 0.11163 65 2PZ -0.13838 0.13838 0.03806 0.01805 -0.19200 66 3S 0.10488 -0.10488 0.10488 0.00000 0.00000 67 3PX 0.04212 0.02435 0.04212 0.09192 -0.04214 68 3PY 0.02435 0.04212 -0.04212 0.08245 0.05853 69 3PZ -0.04212 0.04212 0.02435 0.00946 -0.10067 70 4XX -0.00530 -0.00541 -0.00530 -0.00199 0.00091 71 4YY 0.00541 0.00530 -0.00530 0.00178 0.00127 72 4ZZ -0.00530 0.00530 0.00541 0.00020 -0.00218 73 4XY 0.00650 -0.00650 0.00427 -0.00055 0.00582 74 4XZ 0.00427 -0.00650 0.00650 -0.00477 -0.00338 75 4YZ -0.00650 0.00427 -0.00650 -0.00531 0.00244 76 10 H 1S 0.01310 -0.12383 0.01310 -0.12041 0.05520 77 2S -0.00087 -0.06999 -0.00087 -0.07312 0.03352 78 3PX 0.00341 -0.00331 0.00341 -0.00090 0.00041 79 3PY 0.00109 -0.00295 -0.00140 -0.00151 0.00426 80 3PZ -0.00140 -0.00295 0.00109 -0.00421 -0.00163 81 11 H 1S 0.12383 -0.01310 0.01310 0.10801 0.07668 82 2S 0.06999 0.00087 -0.00087 0.06560 0.04657 83 3PX -0.00295 0.00109 0.00140 -0.00069 -0.00446 84 3PY -0.00331 0.00341 -0.00341 -0.00080 -0.00057 85 3PZ 0.00295 0.00140 0.00109 0.00444 -0.00082 86 12 H 1S 0.01310 -0.01310 0.12383 0.01240 -0.13188 87 2S -0.00087 0.00087 0.06999 0.00753 -0.08009 88 3PX 0.00140 0.00109 -0.00295 0.00293 0.00343 89 3PY 0.00109 0.00140 0.00295 0.00352 -0.00283 90 3PZ -0.00341 0.00341 -0.00331 -0.00009 0.00098 91 13 C 1S 0.03010 -0.03010 -0.03010 0.00000 0.00000 92 2S -0.05963 0.05963 0.05963 0.00000 0.00000 93 2PX 0.13838 0.03806 -0.13838 -0.17530 0.08037 94 2PY 0.03806 0.13838 0.13838 -0.15725 -0.11163 95 2PZ 0.13838 -0.13838 0.03806 0.01805 -0.19200 96 3S -0.10488 0.10488 0.10488 0.00000 0.00000 97 3PX 0.04212 0.02435 -0.04212 -0.09192 0.04214 98 3PY 0.02435 0.04212 0.04212 -0.08245 -0.05853 99 3PZ 0.04212 -0.04212 0.02435 0.00946 -0.10067 100 4XX 0.00530 0.00541 -0.00530 -0.00199 0.00091 101 4YY -0.00541 -0.00530 -0.00530 0.00178 0.00127 102 4ZZ 0.00530 -0.00530 0.00541 0.00020 -0.00218 103 4XY -0.00650 0.00650 0.00427 -0.00055 0.00582 104 4XZ 0.00427 -0.00650 -0.00650 0.00477 0.00338 105 4YZ -0.00650 0.00427 0.00650 0.00531 -0.00244 106 14 H 1S -0.01310 0.12383 0.01310 -0.12041 0.05520 107 2S 0.00087 0.06999 -0.00087 -0.07312 0.03352 108 3PX 0.00341 -0.00331 -0.00341 0.00090 -0.00041 109 3PY 0.00109 -0.00295 0.00140 0.00151 -0.00426 110 3PZ 0.00140 0.00295 0.00109 -0.00421 -0.00163 111 15 H 1S -0.12383 0.01310 0.01310 0.10801 0.07668 112 2S -0.06999 -0.00087 -0.00087 0.06560 0.04657 113 3PX -0.00295 0.00109 -0.00140 0.00069 0.00446 114 3PY -0.00331 0.00341 0.00341 0.00080 0.00057 115 3PZ -0.00295 -0.00140 0.00109 0.00444 -0.00082 116 16 H 1S -0.01310 0.01310 0.12383 0.01240 -0.13188 117 2S 0.00087 -0.00087 0.06999 0.00753 -0.08009 118 3PX 0.00140 0.00109 0.00295 -0.00293 -0.00343 119 3PY 0.00109 0.00140 -0.00295 -0.00352 0.00283 120 3PZ 0.00341 -0.00341 -0.00331 -0.00009 0.00098 121 17 N 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 0.31991 0.00000 0.00000 0.00000 124 2PY 0.31991 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.31991 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.21297 0.00000 0.00000 0.00000 128 3PY 0.21297 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.21297 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.01942 -0.00890 131 4YY 0.00000 0.00000 0.00000 -0.01742 -0.01237 132 4ZZ 0.00000 0.00000 0.00000 -0.00200 0.02127 133 4XY 0.00000 0.00000 -0.00670 0.00000 0.00000 134 4XZ -0.00670 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00670 0.00000 0.00000 0.00000 16 17 18 19 20 (T1)--O (T1)--O (T1)--O (T2)--O (T2)--O Eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 1 1 C 1S 0.00000 0.00000 0.00000 -0.00967 -0.00967 2 2S 0.00000 0.00000 0.00000 0.02294 0.02294 3 2PX 0.00000 0.17291 0.17291 -0.22374 -0.02220 4 2PY 0.17291 0.00000 -0.17291 -0.02220 -0.22374 5 2PZ -0.17291 -0.17291 0.00000 -0.02220 -0.02220 6 3S 0.00000 0.00000 0.00000 0.03605 0.03605 7 3PX 0.00000 0.07807 0.07807 -0.09437 -0.00128 8 3PY 0.07807 0.00000 -0.07807 -0.00128 -0.09437 9 3PZ -0.07807 -0.07807 0.00000 -0.00128 -0.00128 10 4XX 0.00000 -0.00100 -0.00100 -0.00371 0.00132 11 4YY -0.00100 0.00000 0.00100 0.00132 -0.00371 12 4ZZ 0.00100 0.00100 0.00000 0.00132 0.00132 13 4XY 0.00945 0.00945 0.00000 0.00071 0.00071 14 4XZ -0.00945 0.00000 0.00945 0.00071 0.01750 15 4YZ 0.00000 -0.00945 -0.00945 0.01750 0.00071 16 2 H 1S 0.00000 -0.12902 -0.12902 0.08629 -0.08419 17 2S 0.00000 -0.09718 -0.09718 0.06959 -0.08310 18 3PX 0.00000 -0.00096 -0.00096 -0.00215 -0.00159 19 3PY 0.00259 0.00427 0.00108 -0.00305 -0.00108 20 3PZ -0.00259 0.00108 0.00427 -0.00305 0.00271 21 3 H 1S -0.12902 0.00000 0.12902 -0.08419 0.08629 22 2S -0.09718 0.00000 0.09718 -0.08310 0.06959 23 3PX 0.00427 0.00259 -0.00108 -0.00108 -0.00305 24 3PY -0.00096 0.00000 0.00096 -0.00159 -0.00215 25 3PZ 0.00108 -0.00259 -0.00427 0.00271 -0.00305 26 4 H 1S 0.12902 0.12902 0.00000 -0.08419 -0.08419 27 2S 0.09718 0.09718 0.00000 -0.08310 -0.08310 28 3PX -0.00427 -0.00108 0.00259 -0.00108 0.00271 29 3PY -0.00108 -0.00427 -0.00259 0.00271 -0.00108 30 3PZ 0.00096 0.00096 0.00000 -0.00159 -0.00159 31 5 C 1S 0.00000 0.00000 0.00000 0.00967 0.00967 32 2S 0.00000 0.00000 0.00000 -0.02294 -0.02294 33 2PX 0.00000 0.17291 -0.17291 -0.22374 -0.02220 34 2PY 0.17291 0.00000 0.17291 -0.02220 -0.22374 35 2PZ 0.17291 0.17291 0.00000 0.02220 0.02220 36 3S 0.00000 0.00000 0.00000 -0.03605 -0.03605 37 3PX 0.00000 0.07807 -0.07807 -0.09437 -0.00128 38 3PY 0.07807 0.00000 0.07807 -0.00128 -0.09437 39 3PZ 0.07807 0.07807 0.00000 0.00128 0.00128 40 4XX 0.00000 0.00100 -0.00100 0.00371 -0.00132 41 4YY 0.00100 0.00000 0.00100 -0.00132 0.00371 42 4ZZ -0.00100 -0.00100 0.00000 -0.00132 -0.00132 43 4XY -0.00945 -0.00945 0.00000 -0.00071 -0.00071 44 4XZ -0.00945 0.00000 -0.00945 0.00071 0.01750 45 4YZ 0.00000 -0.00945 0.00945 0.01750 0.00071 46 6 H 1S 0.12902 0.00000 0.12902 0.08419 -0.08629 47 2S 0.09718 0.00000 0.09718 0.08310 -0.06959 48 3PX 0.00427 0.00259 0.00108 -0.00108 -0.00305 49 3PY -0.00096 0.00000 -0.00096 -0.00159 -0.00215 50 3PZ -0.00108 0.00259 -0.00427 -0.00271 0.00305 51 7 H 1S -0.12902 -0.12902 0.00000 0.08419 0.08419 52 2S -0.09718 -0.09718 0.00000 0.08310 0.08310 53 3PX -0.00427 -0.00108 -0.00259 -0.00108 0.00271 54 3PY -0.00108 -0.00427 0.00259 0.00271 -0.00108 55 3PZ -0.00096 -0.00096 0.00000 0.00159 0.00159 56 8 H 1S 0.00000 0.12902 -0.12902 -0.08629 0.08419 57 2S 0.00000 0.09718 -0.09718 -0.06959 0.08310 58 3PX 0.00000 -0.00096 0.00096 -0.00215 -0.00159 59 3PY 0.00259 0.00427 -0.00108 -0.00305 -0.00108 60 3PZ 0.00259 -0.00108 0.00427 0.00305 -0.00271 61 9 C 1S 0.00000 0.00000 0.00000 -0.00967 0.00967 62 2S 0.00000 0.00000 0.00000 0.02294 -0.02294 63 2PX 0.00000 -0.17291 -0.17291 -0.22374 0.02220 64 2PY -0.17291 0.00000 -0.17291 0.02220 -0.22374 65 2PZ 0.17291 -0.17291 0.00000 0.02220 -0.02220 66 3S 0.00000 0.00000 0.00000 0.03605 -0.03605 67 3PX 0.00000 -0.07807 -0.07807 -0.09437 0.00128 68 3PY -0.07807 0.00000 -0.07807 0.00128 -0.09437 69 3PZ 0.07807 -0.07807 0.00000 0.00128 -0.00128 70 4XX 0.00000 0.00100 0.00100 -0.00371 -0.00132 71 4YY -0.00100 0.00000 -0.00100 0.00132 0.00371 72 4ZZ 0.00100 -0.00100 0.00000 0.00132 -0.00132 73 4XY -0.00945 0.00945 0.00000 -0.00071 0.00071 74 4XZ 0.00945 0.00000 0.00945 -0.00071 0.01750 75 4YZ 0.00000 0.00945 0.00945 0.01750 -0.00071 76 10 H 1S 0.00000 0.12902 0.12902 0.08629 0.08419 77 2S 0.00000 0.09718 0.09718 0.06959 0.08310 78 3PX 0.00000 0.00096 0.00096 -0.00215 0.00159 79 3PY -0.00259 0.00427 0.00108 0.00305 -0.00108 80 3PZ 0.00259 0.00108 0.00427 0.00305 0.00271 81 11 H 1S -0.12902 0.00000 -0.12902 -0.08419 -0.08629 82 2S -0.09718 0.00000 -0.09718 -0.08310 -0.06959 83 3PX 0.00427 -0.00259 0.00108 -0.00108 0.00305 84 3PY 0.00096 0.00000 0.00096 0.00159 -0.00215 85 3PZ -0.00108 -0.00259 -0.00427 -0.00271 -0.00305 86 12 H 1S 0.12902 -0.12902 0.00000 -0.08419 0.08419 87 2S 0.09718 -0.09718 0.00000 -0.08310 0.08310 88 3PX -0.00427 0.00108 -0.00259 -0.00108 -0.00271 89 3PY 0.00108 -0.00427 -0.00259 -0.00271 -0.00108 90 3PZ -0.00096 0.00096 0.00000 0.00159 -0.00159 91 13 C 1S 0.00000 0.00000 0.00000 0.00967 -0.00967 92 2S 0.00000 0.00000 0.00000 -0.02294 0.02294 93 2PX 0.00000 -0.17291 0.17291 -0.22374 0.02220 94 2PY -0.17291 0.00000 0.17291 0.02220 -0.22374 95 2PZ -0.17291 0.17291 0.00000 -0.02220 0.02220 96 3S 0.00000 0.00000 0.00000 -0.03605 0.03605 97 3PX 0.00000 -0.07807 0.07807 -0.09437 0.00128 98 3PY -0.07807 0.00000 0.07807 0.00128 -0.09437 99 3PZ -0.07807 0.07807 0.00000 -0.00128 0.00128 100 4XX 0.00000 -0.00100 0.00100 0.00371 0.00132 101 4YY 0.00100 0.00000 -0.00100 -0.00132 -0.00371 102 4ZZ -0.00100 0.00100 0.00000 -0.00132 0.00132 103 4XY 0.00945 -0.00945 0.00000 0.00071 -0.00071 104 4XZ 0.00945 0.00000 -0.00945 -0.00071 0.01750 105 4YZ 0.00000 0.00945 -0.00945 0.01750 -0.00071 106 14 H 1S 0.00000 -0.12902 0.12902 -0.08629 -0.08419 107 2S 0.00000 -0.09718 0.09718 -0.06959 -0.08310 108 3PX 0.00000 0.00096 -0.00096 -0.00215 0.00159 109 3PY -0.00259 0.00427 -0.00108 0.00305 -0.00108 110 3PZ -0.00259 -0.00108 0.00427 -0.00305 -0.00271 111 15 H 1S 0.12902 0.00000 -0.12902 0.08419 0.08629 112 2S 0.09718 0.00000 -0.09718 0.08310 0.06959 113 3PX 0.00427 -0.00259 -0.00108 -0.00108 0.00305 114 3PY 0.00096 0.00000 -0.00096 0.00159 -0.00215 115 3PZ 0.00108 0.00259 -0.00427 0.00271 0.00305 116 16 H 1S -0.12902 0.12902 0.00000 0.08419 -0.08419 117 2S -0.09718 0.09718 0.00000 0.08310 -0.08310 118 3PX -0.00427 0.00108 0.00259 -0.00108 -0.00271 119 3PY 0.00108 -0.00427 0.00259 -0.00271 -0.00108 120 3PZ 0.00096 -0.00096 0.00000 -0.00159 0.00159 121 17 N 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 0.32673 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.32673 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 0.17619 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.17619 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.02120 135 4YZ 0.00000 0.00000 0.00000 0.02120 0.00000 21 22 23 24 25 (T2)--O (A1)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.57934 -0.13305 -0.06862 -0.06662 -0.06662 1 1 C 1S -0.00967 -0.03757 0.07781 0.03511 0.03511 2 2S 0.02294 0.06593 -0.10853 -0.06646 -0.06646 3 2PX -0.02220 0.10162 0.07260 0.22629 0.01297 4 2PY -0.02220 0.10162 0.07260 0.01297 0.22629 5 2PZ -0.22374 0.10162 0.07260 0.01297 0.01297 6 3S 0.03605 0.52339 -1.10030 -0.33822 -0.33822 7 3PX -0.00128 0.27886 0.20154 0.56412 -0.00007 8 3PY -0.00128 0.27886 0.20154 -0.00007 0.56412 9 3PZ -0.09437 0.27886 0.20154 -0.00007 -0.00007 10 4XX 0.00132 -0.00531 0.00502 -0.00301 0.00601 11 4YY 0.00132 -0.00531 0.00502 0.00601 -0.00301 12 4ZZ -0.00371 -0.00531 0.00502 0.00601 0.00601 13 4XY 0.01750 0.00798 0.00876 -0.00095 -0.00095 14 4XZ 0.00071 0.00798 0.00876 -0.00095 0.01308 15 4YZ 0.00071 0.00798 0.00876 0.01308 -0.00095 16 2 H 1S -0.08419 -0.01283 0.00756 0.04566 -0.03091 17 2S -0.08310 -0.35535 0.34969 0.66434 -0.30173 18 3PX -0.00159 0.00923 0.00267 0.00034 0.00400 19 3PY 0.00271 0.00157 0.00339 0.00389 0.00446 20 3PZ -0.00108 0.00157 0.00339 0.00389 -0.00072 21 3 H 1S -0.08419 -0.01283 0.00756 -0.03091 0.04566 22 2S -0.08310 -0.35535 0.34969 -0.30173 0.66434 23 3PX 0.00271 0.00157 0.00339 0.00446 0.00389 24 3PY -0.00159 0.00923 0.00267 0.00400 0.00034 25 3PZ -0.00108 0.00157 0.00339 -0.00072 0.00389 26 4 H 1S 0.08629 -0.01283 0.00756 -0.03091 -0.03091 27 2S 0.06959 -0.35535 0.34969 -0.30173 -0.30173 28 3PX -0.00305 0.00157 0.00339 0.00446 -0.00072 29 3PY -0.00305 0.00157 0.00339 -0.00072 0.00446 30 3PZ -0.00215 0.00923 0.00267 0.00400 0.00400 31 5 C 1S -0.00967 -0.03757 0.07781 -0.03511 -0.03511 32 2S 0.02294 0.06593 -0.10853 0.06646 0.06646 33 2PX 0.02220 -0.10162 -0.07260 0.22629 0.01297 34 2PY 0.02220 -0.10162 -0.07260 0.01297 0.22629 35 2PZ -0.22374 0.10162 0.07260 -0.01297 -0.01297 36 3S 0.03605 0.52339 -1.10030 0.33822 0.33822 37 3PX 0.00128 -0.27886 -0.20154 0.56412 -0.00007 38 3PY 0.00128 -0.27886 -0.20154 -0.00007 0.56412 39 3PZ -0.09437 0.27886 0.20154 0.00007 0.00007 40 4XX 0.00132 -0.00531 0.00502 0.00301 -0.00601 41 4YY 0.00132 -0.00531 0.00502 -0.00601 0.00301 42 4ZZ -0.00371 -0.00531 0.00502 -0.00601 -0.00601 43 4XY 0.01750 0.00798 0.00876 0.00095 0.00095 44 4XZ -0.00071 -0.00798 -0.00876 -0.00095 0.01308 45 4YZ -0.00071 -0.00798 -0.00876 0.01308 -0.00095 46 6 H 1S -0.08419 -0.01283 0.00756 0.03091 -0.04566 47 2S -0.08310 -0.35535 0.34969 0.30173 -0.66434 48 3PX -0.00271 -0.00157 -0.00339 0.00446 0.00389 49 3PY 0.00159 -0.00923 -0.00267 0.00400 0.00034 50 3PZ -0.00108 0.00157 0.00339 0.00072 -0.00389 51 7 H 1S 0.08629 -0.01283 0.00756 0.03091 0.03091 52 2S 0.06959 -0.35535 0.34969 0.30173 0.30173 53 3PX 0.00305 -0.00157 -0.00339 0.00446 -0.00072 54 3PY 0.00305 -0.00157 -0.00339 -0.00072 0.00446 55 3PZ -0.00215 0.00923 0.00267 -0.00400 -0.00400 56 8 H 1S -0.08419 -0.01283 0.00756 -0.04566 0.03091 57 2S -0.08310 -0.35535 0.34969 -0.66434 0.30173 58 3PX 0.00159 -0.00923 -0.00267 0.00034 0.00400 59 3PY -0.00271 -0.00157 -0.00339 0.00389 0.00446 60 3PZ -0.00108 0.00157 0.00339 -0.00389 0.00072 61 9 C 1S 0.00967 -0.03757 0.07781 0.03511 -0.03511 62 2S -0.02294 0.06593 -0.10853 -0.06646 0.06646 63 2PX 0.02220 0.10162 0.07260 0.22629 -0.01297 64 2PY -0.02220 -0.10162 -0.07260 -0.01297 0.22629 65 2PZ -0.22374 -0.10162 -0.07260 -0.01297 0.01297 66 3S -0.03605 0.52339 -1.10030 -0.33822 0.33822 67 3PX 0.00128 0.27886 0.20154 0.56412 0.00007 68 3PY -0.00128 -0.27886 -0.20154 0.00007 0.56412 69 3PZ -0.09437 -0.27886 -0.20154 0.00007 -0.00007 70 4XX -0.00132 -0.00531 0.00502 -0.00301 -0.00601 71 4YY -0.00132 -0.00531 0.00502 0.00601 0.00301 72 4ZZ 0.00371 -0.00531 0.00502 0.00601 -0.00601 73 4XY 0.01750 -0.00798 -0.00876 0.00095 -0.00095 74 4XZ 0.00071 -0.00798 -0.00876 0.00095 0.01308 75 4YZ -0.00071 0.00798 0.00876 0.01308 0.00095 76 10 H 1S 0.08419 -0.01283 0.00756 0.04566 0.03091 77 2S 0.08310 -0.35535 0.34969 0.66434 0.30173 78 3PX 0.00159 0.00923 0.00267 0.00034 -0.00400 79 3PY 0.00271 -0.00157 -0.00339 -0.00389 0.00446 80 3PZ -0.00108 -0.00157 -0.00339 -0.00389 -0.00072 81 11 H 1S 0.08419 -0.01283 0.00756 -0.03091 -0.04566 82 2S 0.08310 -0.35535 0.34969 -0.30173 -0.66434 83 3PX -0.00271 0.00157 0.00339 0.00446 -0.00389 84 3PY -0.00159 -0.00923 -0.00267 -0.00400 0.00034 85 3PZ -0.00108 -0.00157 -0.00339 0.00072 0.00389 86 12 H 1S -0.08629 -0.01283 0.00756 -0.03091 0.03091 87 2S -0.06959 -0.35535 0.34969 -0.30173 0.30173 88 3PX 0.00305 0.00157 0.00339 0.00446 0.00072 89 3PY -0.00305 -0.00157 -0.00339 0.00072 0.00446 90 3PZ -0.00215 -0.00923 -0.00267 -0.00400 0.00400 91 13 C 1S 0.00967 -0.03757 0.07781 -0.03511 0.03511 92 2S -0.02294 0.06593 -0.10853 0.06646 -0.06646 93 2PX -0.02220 -0.10162 -0.07260 0.22629 -0.01297 94 2PY 0.02220 0.10162 0.07260 -0.01297 0.22629 95 2PZ -0.22374 -0.10162 -0.07260 0.01297 -0.01297 96 3S -0.03605 0.52339 -1.10030 0.33822 -0.33822 97 3PX -0.00128 -0.27886 -0.20154 0.56412 0.00007 98 3PY 0.00128 0.27886 0.20154 0.00007 0.56412 99 3PZ -0.09437 -0.27886 -0.20154 -0.00007 0.00007 100 4XX -0.00132 -0.00531 0.00502 0.00301 0.00601 101 4YY -0.00132 -0.00531 0.00502 -0.00601 -0.00301 102 4ZZ 0.00371 -0.00531 0.00502 -0.00601 0.00601 103 4XY 0.01750 -0.00798 -0.00876 -0.00095 0.00095 104 4XZ -0.00071 0.00798 0.00876 0.00095 0.01308 105 4YZ 0.00071 -0.00798 -0.00876 0.01308 0.00095 106 14 H 1S 0.08419 -0.01283 0.00756 -0.04566 -0.03091 107 2S 0.08310 -0.35535 0.34969 -0.66434 -0.30173 108 3PX -0.00159 -0.00923 -0.00267 0.00034 -0.00400 109 3PY -0.00271 0.00157 0.00339 -0.00389 0.00446 110 3PZ -0.00108 -0.00157 -0.00339 0.00389 0.00072 111 15 H 1S 0.08419 -0.01283 0.00756 0.03091 0.04566 112 2S 0.08310 -0.35535 0.34969 0.30173 0.66434 113 3PX 0.00271 -0.00157 -0.00339 0.00446 -0.00389 114 3PY 0.00159 0.00923 0.00267 -0.00400 0.00034 115 3PZ -0.00108 -0.00157 -0.00339 -0.00072 -0.00389 116 16 H 1S -0.08629 -0.01283 0.00756 0.03091 -0.03091 117 2S -0.06959 -0.35535 0.34969 0.30173 -0.30173 118 3PX -0.00305 -0.00157 -0.00339 0.00446 0.00072 119 3PY 0.00305 0.00157 0.00339 0.00072 0.00446 120 3PZ -0.00215 -0.00923 -0.00267 0.00400 -0.00400 121 17 N 1S 0.00000 -0.08543 -0.14350 0.00000 0.00000 122 2S 0.00000 0.15005 0.23247 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.22559 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.22559 125 2PZ 0.32673 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 1.13212 1.99366 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.39871 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.39871 129 3PZ 0.17619 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 -0.01316 -0.02845 0.00000 0.00000 131 4YY 0.00000 -0.01316 -0.02845 0.00000 0.00000 132 4ZZ 0.00000 -0.01316 -0.02845 0.00000 0.00000 133 4XY 0.02120 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03170 135 4YZ 0.00000 0.00000 0.00000 -0.03170 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (T2)--V (E)--V Eigenvalues -- -0.06662 -0.02632 -0.02632 -0.02632 -0.01163 1 1 C 1S 0.03511 -0.07442 -0.07442 -0.07442 0.00000 2 2S -0.06646 0.10049 0.10049 0.10049 0.00000 3 2PX 0.01297 -0.06454 0.08286 -0.06454 0.13635 4 2PY 0.01297 -0.06454 -0.06454 0.08286 -0.05178 5 2PZ 0.22629 0.08286 -0.06454 -0.06454 -0.08457 6 3S -0.33822 1.24190 1.24190 1.24190 0.00000 7 3PX -0.00007 -0.24088 0.14802 -0.24088 0.50330 8 3PY -0.00007 -0.24088 -0.24088 0.14802 -0.19115 9 3PZ 0.56412 0.14802 -0.24088 -0.24088 -0.31215 10 4XX 0.00601 -0.01085 0.00694 -0.01085 -0.00639 11 4YY 0.00601 -0.01085 -0.01085 0.00694 0.00243 12 4ZZ -0.00301 0.00694 -0.01085 -0.01085 0.00396 13 4XY 0.01308 -0.00688 -0.00219 -0.00219 -0.01522 14 4XZ -0.00095 -0.00219 -0.00219 -0.00688 -0.00932 15 4YZ -0.00095 -0.00219 -0.00688 -0.00219 0.02455 16 2 H 1S -0.03091 0.00105 -0.03712 0.00105 0.11569 17 2S -0.30173 -0.60453 -0.11317 -0.60453 0.84401 18 3PX 0.00400 0.00336 -0.00702 0.00336 0.00186 19 3PY -0.00072 -0.00400 -0.00434 0.00047 0.00530 20 3PZ 0.00446 0.00047 -0.00434 -0.00400 0.00407 21 3 H 1S -0.03091 0.00105 0.00105 -0.03712 -0.04394 22 2S -0.30173 -0.60453 -0.60453 -0.11317 -0.32054 23 3PX -0.00072 -0.00400 0.00047 -0.00434 0.00237 24 3PY 0.00400 0.00336 0.00336 -0.00702 -0.00071 25 3PZ 0.00446 0.00047 -0.00400 -0.00434 -0.00593 26 4 H 1S 0.04566 -0.03712 0.00105 0.00105 -0.07176 27 2S 0.66434 -0.11317 -0.60453 -0.60453 -0.52347 28 3PX 0.00389 -0.00434 0.00047 -0.00400 0.00063 29 3PY 0.00389 -0.00434 -0.00400 0.00047 -0.00644 30 3PZ 0.00034 -0.00702 0.00336 0.00336 -0.00115 31 5 C 1S 0.03511 -0.07442 0.07442 0.07442 0.00000 32 2S -0.06646 0.10049 -0.10049 -0.10049 0.00000 33 2PX -0.01297 0.06454 0.08286 -0.06454 -0.13635 34 2PY -0.01297 0.06454 -0.06454 0.08286 0.05178 35 2PZ 0.22629 0.08286 0.06454 0.06454 -0.08457 36 3S -0.33822 1.24190 -1.24190 -1.24190 0.00000 37 3PX 0.00007 0.24088 0.14802 -0.24088 -0.50330 38 3PY 0.00007 0.24088 -0.24088 0.14802 0.19115 39 3PZ 0.56412 0.14802 0.24088 0.24088 -0.31215 40 4XX 0.00601 -0.01085 -0.00694 0.01085 -0.00639 41 4YY 0.00601 -0.01085 0.01085 -0.00694 0.00243 42 4ZZ -0.00301 0.00694 0.01085 0.01085 0.00396 43 4XY 0.01308 -0.00688 0.00219 0.00219 -0.01522 44 4XZ 0.00095 0.00219 -0.00219 -0.00688 0.00932 45 4YZ 0.00095 0.00219 -0.00688 -0.00219 -0.02455 46 6 H 1S -0.03091 0.00105 -0.00105 0.03712 -0.04394 47 2S -0.30173 -0.60453 0.60453 0.11317 -0.32054 48 3PX 0.00072 0.00400 0.00047 -0.00434 -0.00237 49 3PY -0.00400 -0.00336 0.00336 -0.00702 0.00071 50 3PZ 0.00446 0.00047 0.00400 0.00434 -0.00593 51 7 H 1S 0.04566 -0.03712 -0.00105 -0.00105 -0.07176 52 2S 0.66434 -0.11317 0.60453 0.60453 -0.52347 53 3PX -0.00389 0.00434 0.00047 -0.00400 -0.00063 54 3PY -0.00389 0.00434 -0.00400 0.00047 0.00644 55 3PZ 0.00034 -0.00702 -0.00336 -0.00336 -0.00115 56 8 H 1S -0.03091 0.00105 0.03712 -0.00105 0.11569 57 2S -0.30173 -0.60453 0.11317 0.60453 0.84401 58 3PX -0.00400 -0.00336 -0.00702 0.00336 -0.00186 59 3PY 0.00072 0.00400 -0.00434 0.00047 -0.00530 60 3PZ 0.00446 0.00047 0.00434 0.00400 0.00407 61 9 C 1S -0.03511 0.07442 -0.07442 0.07442 0.00000 62 2S 0.06646 -0.10049 0.10049 -0.10049 0.00000 63 2PX -0.01297 0.06454 0.08286 0.06454 0.13635 64 2PY 0.01297 -0.06454 0.06454 0.08286 0.05178 65 2PZ 0.22629 0.08286 0.06454 -0.06454 0.08457 66 3S 0.33822 -1.24190 1.24190 -1.24190 0.00000 67 3PX 0.00007 0.24088 0.14802 0.24088 0.50330 68 3PY -0.00007 -0.24088 0.24088 0.14802 0.19115 69 3PZ 0.56412 0.14802 0.24088 -0.24088 0.31215 70 4XX -0.00601 0.01085 0.00694 0.01085 -0.00639 71 4YY -0.00601 0.01085 -0.01085 -0.00694 0.00243 72 4ZZ 0.00301 -0.00694 -0.01085 0.01085 0.00396 73 4XY 0.01308 -0.00688 0.00219 -0.00219 0.01522 74 4XZ -0.00095 -0.00219 0.00219 -0.00688 0.00932 75 4YZ 0.00095 0.00219 -0.00688 0.00219 0.02455 76 10 H 1S 0.03091 -0.00105 -0.03712 -0.00105 0.11569 77 2S 0.30173 0.60453 -0.11317 0.60453 0.84401 78 3PX -0.00400 -0.00336 -0.00702 -0.00336 0.00186 79 3PY -0.00072 -0.00400 0.00434 0.00047 -0.00530 80 3PZ 0.00446 0.00047 0.00434 -0.00400 -0.00407 81 11 H 1S 0.03091 -0.00105 0.00105 0.03712 -0.04394 82 2S 0.30173 0.60453 -0.60453 0.11317 -0.32054 83 3PX 0.00072 0.00400 0.00047 0.00434 0.00237 84 3PY 0.00400 0.00336 -0.00336 -0.00702 0.00071 85 3PZ 0.00446 0.00047 0.00400 -0.00434 0.00593 86 12 H 1S -0.04566 0.03712 0.00105 -0.00105 -0.07176 87 2S -0.66434 0.11317 -0.60453 0.60453 -0.52347 88 3PX -0.00389 0.00434 0.00047 0.00400 0.00063 89 3PY 0.00389 -0.00434 0.00400 0.00047 0.00644 90 3PZ 0.00034 -0.00702 -0.00336 0.00336 0.00115 91 13 C 1S -0.03511 0.07442 0.07442 -0.07442 0.00000 92 2S 0.06646 -0.10049 -0.10049 0.10049 0.00000 93 2PX 0.01297 -0.06454 0.08286 0.06454 -0.13635 94 2PY -0.01297 0.06454 0.06454 0.08286 -0.05178 95 2PZ 0.22629 0.08286 -0.06454 0.06454 0.08457 96 3S 0.33822 -1.24190 -1.24190 1.24190 0.00000 97 3PX -0.00007 -0.24088 0.14802 0.24088 -0.50330 98 3PY 0.00007 0.24088 0.24088 0.14802 -0.19115 99 3PZ 0.56412 0.14802 -0.24088 0.24088 0.31215 100 4XX -0.00601 0.01085 -0.00694 -0.01085 -0.00639 101 4YY -0.00601 0.01085 0.01085 0.00694 0.00243 102 4ZZ 0.00301 -0.00694 0.01085 -0.01085 0.00396 103 4XY 0.01308 -0.00688 -0.00219 0.00219 0.01522 104 4XZ 0.00095 0.00219 0.00219 -0.00688 -0.00932 105 4YZ -0.00095 -0.00219 -0.00688 0.00219 -0.02455 106 14 H 1S 0.03091 -0.00105 0.03712 0.00105 0.11569 107 2S 0.30173 0.60453 0.11317 -0.60453 0.84401 108 3PX 0.00400 0.00336 -0.00702 -0.00336 -0.00186 109 3PY 0.00072 0.00400 0.00434 0.00047 0.00530 110 3PZ 0.00446 0.00047 -0.00434 0.00400 -0.00407 111 15 H 1S 0.03091 -0.00105 -0.00105 -0.03712 -0.04394 112 2S 0.30173 0.60453 0.60453 -0.11317 -0.32054 113 3PX -0.00072 -0.00400 0.00047 0.00434 -0.00237 114 3PY -0.00400 -0.00336 -0.00336 -0.00702 -0.00071 115 3PZ 0.00446 0.00047 -0.00400 0.00434 0.00593 116 16 H 1S -0.04566 0.03712 -0.00105 0.00105 -0.07176 117 2S -0.66434 0.11317 0.60453 -0.60453 -0.52347 118 3PX 0.00389 -0.00434 0.00047 0.00400 -0.00063 119 3PY -0.00389 0.00434 0.00400 0.00047 -0.00644 120 3PZ 0.00034 -0.00702 0.00336 -0.00336 0.00115 121 17 N 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 -0.30997 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.30997 0.00000 125 2PZ 0.22559 -0.30997 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.90179 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -0.90179 0.00000 129 3PZ 0.39871 -0.90179 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.04531 131 4YY 0.00000 0.00000 0.00000 0.00000 -0.01721 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.02810 133 4XY -0.03170 0.01643 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.01643 0.00000 135 4YZ 0.00000 0.00000 0.01643 0.00000 0.00000 31 32 33 34 35 (E)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- -0.01163 -0.00427 -0.00427 -0.00427 0.03888 1 1 C 1S 0.00000 -0.02415 -0.02415 -0.02415 0.00000 2 2S 0.00000 0.05124 0.05124 0.05124 0.00000 3 2PX -0.01893 0.12750 0.12750 0.08598 0.00000 4 2PY 0.12755 0.12750 0.08598 0.12750 0.17776 5 2PZ -0.10862 0.08598 0.12750 0.12750 -0.17776 6 3S 0.00000 0.35157 0.35157 0.35157 0.00000 7 3PX -0.06986 0.51407 0.51407 0.04002 0.00000 8 3PY 0.47080 0.51407 0.04002 0.51407 0.51881 9 3PZ -0.40094 0.04002 0.51407 0.51407 -0.51881 10 4XX 0.00089 0.00014 0.00014 -0.01426 0.00000 11 4YY -0.00598 0.00014 -0.01426 0.00014 0.00110 12 4ZZ 0.00509 -0.01426 0.00014 0.00014 -0.00110 13 4XY -0.01955 -0.00142 0.01138 0.01138 -0.00672 14 4XZ 0.02296 0.01138 -0.00142 0.01138 0.00672 15 4YZ -0.00341 0.01138 0.01138 -0.00142 0.00000 16 2 H 1S -0.01606 -0.00578 -0.00578 -0.07200 0.00000 17 2S -0.11716 -0.21417 -0.21417 -0.77725 0.00000 18 3PX -0.00026 0.00614 0.00614 0.00778 0.00000 19 3PY 0.00379 0.00534 -0.00505 0.00156 0.00636 20 3PZ -0.00509 -0.00505 0.00534 0.00156 -0.00636 21 3 H 1S 0.10822 -0.00578 -0.07200 -0.00578 0.05278 22 2S 0.78951 -0.21417 -0.77725 -0.21417 0.83743 23 3PX 0.00607 0.00534 0.00156 -0.00505 0.00400 24 3PY 0.00174 0.00614 0.00778 0.00614 -0.00086 25 3PZ 0.00270 -0.00505 0.00156 0.00534 0.00261 26 4 H 1S -0.09216 -0.07200 -0.00578 -0.00578 -0.05278 27 2S -0.67235 -0.77725 -0.21417 -0.21417 -0.83743 28 3PX -0.00649 0.00156 0.00534 -0.00505 -0.00400 29 3PY -0.00098 0.00156 -0.00505 0.00534 -0.00261 30 3PZ -0.00148 0.00778 0.00614 0.00614 0.00086 31 5 C 1S 0.00000 -0.02415 0.02415 0.02415 0.00000 32 2S 0.00000 0.05124 -0.05124 -0.05124 0.00000 33 2PX 0.01893 -0.12750 0.12750 0.08598 0.00000 34 2PY -0.12755 -0.12750 0.08598 0.12750 0.17776 35 2PZ -0.10862 0.08598 -0.12750 -0.12750 0.17776 36 3S 0.00000 0.35157 -0.35157 -0.35157 0.00000 37 3PX 0.06986 -0.51407 0.51407 0.04002 0.00000 38 3PY -0.47080 -0.51407 0.04002 0.51407 0.51881 39 3PZ -0.40094 0.04002 -0.51407 -0.51407 0.51881 40 4XX 0.00089 0.00014 -0.00014 0.01426 0.00000 41 4YY -0.00598 0.00014 0.01426 -0.00014 -0.00110 42 4ZZ 0.00509 -0.01426 -0.00014 -0.00014 0.00110 43 4XY -0.01955 -0.00142 -0.01138 -0.01138 0.00672 44 4XZ -0.02296 -0.01138 -0.00142 0.01138 0.00672 45 4YZ 0.00341 -0.01138 0.01138 -0.00142 0.00000 46 6 H 1S 0.10822 -0.00578 0.07200 0.00578 -0.05278 47 2S 0.78951 -0.21417 0.77725 0.21417 -0.83743 48 3PX -0.00607 -0.00534 0.00156 -0.00505 0.00400 49 3PY -0.00174 -0.00614 0.00778 0.00614 -0.00086 50 3PZ 0.00270 -0.00505 -0.00156 -0.00534 -0.00261 51 7 H 1S -0.09216 -0.07200 0.00578 0.00578 0.05278 52 2S -0.67235 -0.77725 0.21417 0.21417 0.83743 53 3PX 0.00649 -0.00156 0.00534 -0.00505 -0.00400 54 3PY 0.00098 -0.00156 -0.00505 0.00534 -0.00261 55 3PZ -0.00148 0.00778 -0.00614 -0.00614 -0.00086 56 8 H 1S -0.01606 -0.00578 0.00578 0.07200 0.00000 57 2S -0.11716 -0.21417 0.21417 0.77725 0.00000 58 3PX 0.00026 -0.00614 0.00614 0.00778 0.00000 59 3PY -0.00379 -0.00534 -0.00505 0.00156 0.00636 60 3PZ -0.00509 -0.00505 -0.00534 -0.00156 0.00636 61 9 C 1S 0.00000 0.02415 0.02415 -0.02415 0.00000 62 2S 0.00000 -0.05124 -0.05124 0.05124 0.00000 63 2PX -0.01893 -0.12750 -0.12750 0.08598 0.00000 64 2PY -0.12755 0.12750 0.08598 -0.12750 -0.17776 65 2PZ 0.10862 0.08598 0.12750 -0.12750 0.17776 66 3S 0.00000 -0.35157 -0.35157 0.35157 0.00000 67 3PX -0.06986 -0.51407 -0.51407 0.04002 0.00000 68 3PY -0.47080 0.51407 0.04002 -0.51407 -0.51881 69 3PZ 0.40094 0.04002 0.51407 -0.51407 0.51881 70 4XX 0.00089 -0.00014 -0.00014 -0.01426 0.00000 71 4YY -0.00598 -0.00014 0.01426 0.00014 0.00110 72 4ZZ 0.00509 0.01426 -0.00014 0.00014 -0.00110 73 4XY 0.01955 -0.00142 0.01138 -0.01138 0.00672 74 4XZ -0.02296 0.01138 -0.00142 -0.01138 -0.00672 75 4YZ -0.00341 -0.01138 -0.01138 -0.00142 0.00000 76 10 H 1S -0.01606 0.00578 0.00578 -0.07200 0.00000 77 2S -0.11716 0.21417 0.21417 -0.77725 0.00000 78 3PX -0.00026 -0.00614 -0.00614 0.00778 0.00000 79 3PY -0.00379 0.00534 -0.00505 -0.00156 -0.00636 80 3PZ 0.00509 -0.00505 0.00534 -0.00156 0.00636 81 11 H 1S 0.10822 0.00578 0.07200 -0.00578 0.05278 82 2S 0.78951 0.21417 0.77725 -0.21417 0.83743 83 3PX 0.00607 -0.00534 -0.00156 -0.00505 0.00400 84 3PY -0.00174 0.00614 0.00778 -0.00614 0.00086 85 3PZ -0.00270 -0.00505 0.00156 -0.00534 -0.00261 86 12 H 1S -0.09216 0.07200 0.00578 -0.00578 -0.05278 87 2S -0.67235 0.77725 0.21417 -0.21417 -0.83743 88 3PX -0.00649 -0.00156 -0.00534 -0.00505 -0.00400 89 3PY 0.00098 0.00156 -0.00505 -0.00534 0.00261 90 3PZ 0.00148 0.00778 0.00614 -0.00614 -0.00086 91 13 C 1S 0.00000 0.02415 -0.02415 0.02415 0.00000 92 2S 0.00000 -0.05124 0.05124 -0.05124 0.00000 93 2PX 0.01893 0.12750 -0.12750 0.08598 0.00000 94 2PY 0.12755 -0.12750 0.08598 -0.12750 -0.17776 95 2PZ 0.10862 0.08598 -0.12750 0.12750 -0.17776 96 3S 0.00000 -0.35157 0.35157 -0.35157 0.00000 97 3PX 0.06986 0.51407 -0.51407 0.04002 0.00000 98 3PY 0.47080 -0.51407 0.04002 -0.51407 -0.51881 99 3PZ 0.40094 0.04002 -0.51407 0.51407 -0.51881 100 4XX 0.00089 -0.00014 0.00014 0.01426 0.00000 101 4YY -0.00598 -0.00014 -0.01426 -0.00014 -0.00110 102 4ZZ 0.00509 0.01426 0.00014 -0.00014 0.00110 103 4XY 0.01955 -0.00142 -0.01138 0.01138 -0.00672 104 4XZ 0.02296 -0.01138 -0.00142 -0.01138 -0.00672 105 4YZ 0.00341 0.01138 -0.01138 -0.00142 0.00000 106 14 H 1S -0.01606 0.00578 -0.00578 0.07200 0.00000 107 2S -0.11716 0.21417 -0.21417 0.77725 0.00000 108 3PX 0.00026 0.00614 -0.00614 0.00778 0.00000 109 3PY 0.00379 -0.00534 -0.00505 -0.00156 -0.00636 110 3PZ 0.00509 -0.00505 -0.00534 0.00156 -0.00636 111 15 H 1S 0.10822 0.00578 -0.07200 0.00578 -0.05278 112 2S 0.78951 0.21417 -0.77725 0.21417 -0.83743 113 3PX -0.00607 0.00534 -0.00156 -0.00505 0.00400 114 3PY 0.00174 -0.00614 0.00778 -0.00614 0.00086 115 3PZ -0.00270 -0.00505 -0.00156 0.00534 0.00261 116 16 H 1S -0.09216 0.07200 -0.00578 0.00578 0.05278 117 2S -0.67235 0.77725 -0.21417 0.21417 0.83743 118 3PX 0.00649 0.00156 -0.00534 -0.00505 -0.00400 119 3PY -0.00098 -0.00156 -0.00505 -0.00534 0.00261 120 3PZ 0.00148 0.00778 -0.00614 0.00614 0.00086 121 17 N 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 0.29577 0.00000 124 2PY 0.00000 0.00000 0.29577 0.00000 0.00000 125 2PZ 0.00000 0.29577 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 0.93208 0.00000 128 3PY 0.00000 0.00000 0.93208 0.00000 0.00000 129 3PZ 0.00000 0.93208 0.00000 0.00000 0.00000 130 4XX -0.00629 0.00000 0.00000 0.00000 0.00000 131 4YY 0.04239 0.00000 0.00000 0.00000 0.00000 132 4ZZ -0.03610 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00862 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.00862 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00862 0.00000 36 37 38 39 40 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03888 0.03888 0.29160 0.29160 0.29160 1 1 C 1S 0.00000 0.00000 0.00228 0.00228 0.00228 2 2S 0.00000 0.00000 0.15447 0.15447 0.15447 3 2PX 0.17776 0.17776 -0.28447 -0.04930 -0.28447 4 2PY 0.00000 -0.17776 -0.28447 -0.28447 -0.04930 5 2PZ -0.17776 0.00000 -0.04930 -0.28447 -0.28447 6 3S 0.00000 0.00000 -0.60071 -0.60071 -0.60071 7 3PX 0.51881 0.51881 0.51475 0.11443 0.51475 8 3PY 0.00000 -0.51881 0.51475 0.51475 0.11443 9 3PZ -0.51881 0.00000 0.11443 0.51475 0.51475 10 4XX 0.00110 0.00110 -0.00665 0.02938 -0.00665 11 4YY 0.00000 -0.00110 -0.00665 -0.00665 0.02938 12 4ZZ -0.00110 0.00000 0.02938 -0.00665 -0.00665 13 4XY -0.00672 0.00000 -0.04253 0.01826 0.01826 14 4XZ 0.00000 -0.00672 0.01826 0.01826 -0.04253 15 4YZ 0.00672 0.00672 0.01826 -0.04253 0.01826 16 2 H 1S 0.05278 0.05278 0.06771 -0.20769 0.06771 17 2S 0.83743 0.83743 0.05430 0.08711 0.05430 18 3PX -0.00086 -0.00086 0.00134 -0.01601 0.00134 19 3PY 0.00400 0.00261 0.00787 -0.00070 -0.00411 20 3PZ 0.00261 0.00400 -0.00411 -0.00070 0.00787 21 3 H 1S 0.00000 -0.05278 0.06771 0.06771 -0.20769 22 2S 0.00000 -0.83743 0.05430 0.05430 0.08711 23 3PX 0.00636 -0.00261 0.00787 -0.00411 -0.00070 24 3PY 0.00000 0.00086 0.00134 0.00134 -0.01601 25 3PZ -0.00636 -0.00400 -0.00411 0.00787 -0.00070 26 4 H 1S -0.05278 0.00000 -0.20769 0.06771 0.06771 27 2S -0.83743 0.00000 0.08711 0.05430 0.05430 28 3PX -0.00261 0.00636 -0.00070 -0.00411 0.00787 29 3PY -0.00400 -0.00636 -0.00070 0.00787 -0.00411 30 3PZ 0.00086 0.00000 -0.01601 0.00134 0.00134 31 5 C 1S 0.00000 0.00000 0.00228 -0.00228 -0.00228 32 2S 0.00000 0.00000 0.15447 -0.15447 -0.15447 33 2PX 0.17776 -0.17776 0.28447 -0.04930 -0.28447 34 2PY 0.00000 0.17776 0.28447 -0.28447 -0.04930 35 2PZ 0.17776 0.00000 -0.04930 0.28447 0.28447 36 3S 0.00000 0.00000 -0.60071 0.60071 0.60071 37 3PX 0.51881 -0.51881 -0.51475 0.11443 0.51475 38 3PY 0.00000 0.51881 -0.51475 0.51475 0.11443 39 3PZ 0.51881 0.00000 0.11443 -0.51475 -0.51475 40 4XX -0.00110 0.00110 -0.00665 -0.02938 0.00665 41 4YY 0.00000 -0.00110 -0.00665 0.00665 -0.02938 42 4ZZ 0.00110 0.00000 0.02938 0.00665 0.00665 43 4XY 0.00672 0.00000 -0.04253 -0.01826 -0.01826 44 4XZ 0.00000 0.00672 -0.01826 0.01826 -0.04253 45 4YZ 0.00672 -0.00672 -0.01826 -0.04253 0.01826 46 6 H 1S 0.00000 -0.05278 0.06771 -0.06771 0.20769 47 2S 0.00000 -0.83743 0.05430 -0.05430 -0.08711 48 3PX 0.00636 0.00261 -0.00787 -0.00411 -0.00070 49 3PY 0.00000 -0.00086 -0.00134 0.00134 -0.01601 50 3PZ 0.00636 -0.00400 -0.00411 -0.00787 0.00070 51 7 H 1S 0.05278 0.00000 -0.20769 -0.06771 -0.06771 52 2S 0.83743 0.00000 0.08711 -0.05430 -0.05430 53 3PX -0.00261 -0.00636 0.00070 -0.00411 0.00787 54 3PY -0.00400 0.00636 0.00070 0.00787 -0.00411 55 3PZ -0.00086 0.00000 -0.01601 -0.00134 -0.00134 56 8 H 1S -0.05278 0.05278 0.06771 0.20769 -0.06771 57 2S -0.83743 0.83743 0.05430 -0.08711 -0.05430 58 3PX -0.00086 0.00086 -0.00134 -0.01601 0.00134 59 3PY 0.00400 -0.00261 -0.00787 -0.00070 -0.00411 60 3PZ -0.00261 0.00400 -0.00411 0.00070 -0.00787 61 9 C 1S 0.00000 0.00000 -0.00228 0.00228 -0.00228 62 2S 0.00000 0.00000 -0.15447 0.15447 -0.15447 63 2PX -0.17776 -0.17776 0.28447 -0.04930 0.28447 64 2PY 0.00000 -0.17776 -0.28447 0.28447 -0.04930 65 2PZ -0.17776 0.00000 -0.04930 0.28447 -0.28447 66 3S 0.00000 0.00000 0.60071 -0.60071 0.60071 67 3PX -0.51881 -0.51881 -0.51475 0.11443 -0.51475 68 3PY 0.00000 -0.51881 0.51475 -0.51475 0.11443 69 3PZ -0.51881 0.00000 0.11443 -0.51475 0.51475 70 4XX -0.00110 -0.00110 0.00665 0.02938 0.00665 71 4YY 0.00000 0.00110 0.00665 -0.00665 -0.02938 72 4ZZ 0.00110 0.00000 -0.02938 -0.00665 0.00665 73 4XY -0.00672 0.00000 -0.04253 -0.01826 0.01826 74 4XZ 0.00000 -0.00672 0.01826 -0.01826 -0.04253 75 4YZ -0.00672 -0.00672 -0.01826 -0.04253 -0.01826 76 10 H 1S -0.05278 -0.05278 -0.06771 -0.20769 -0.06771 77 2S -0.83743 -0.83743 -0.05430 0.08711 -0.05430 78 3PX 0.00086 0.00086 -0.00134 -0.01601 -0.00134 79 3PY 0.00400 0.00261 0.00787 0.00070 -0.00411 80 3PZ 0.00261 0.00400 -0.00411 0.00070 0.00787 81 11 H 1S 0.00000 0.05278 -0.06771 0.06771 0.20769 82 2S 0.00000 0.83743 -0.05430 0.05430 -0.08711 83 3PX -0.00636 0.00261 -0.00787 -0.00411 0.00070 84 3PY 0.00000 0.00086 0.00134 -0.00134 -0.01601 85 3PZ -0.00636 -0.00400 -0.00411 -0.00787 -0.00070 86 12 H 1S 0.05278 0.00000 0.20769 0.06771 -0.06771 87 2S 0.83743 0.00000 -0.08711 0.05430 -0.05430 88 3PX 0.00261 -0.00636 0.00070 -0.00411 -0.00787 89 3PY -0.00400 -0.00636 -0.00070 -0.00787 -0.00411 90 3PZ 0.00086 0.00000 -0.01601 -0.00134 0.00134 91 13 C 1S 0.00000 0.00000 -0.00228 -0.00228 0.00228 92 2S 0.00000 0.00000 -0.15447 -0.15447 0.15447 93 2PX -0.17776 0.17776 -0.28447 -0.04930 0.28447 94 2PY 0.00000 0.17776 0.28447 0.28447 -0.04930 95 2PZ 0.17776 0.00000 -0.04930 -0.28447 0.28447 96 3S 0.00000 0.00000 0.60071 0.60071 -0.60071 97 3PX -0.51881 0.51881 0.51475 0.11443 -0.51475 98 3PY 0.00000 0.51881 -0.51475 -0.51475 0.11443 99 3PZ 0.51881 0.00000 0.11443 0.51475 -0.51475 100 4XX 0.00110 -0.00110 0.00665 -0.02938 -0.00665 101 4YY 0.00000 0.00110 0.00665 0.00665 0.02938 102 4ZZ -0.00110 0.00000 -0.02938 0.00665 -0.00665 103 4XY 0.00672 0.00000 -0.04253 0.01826 -0.01826 104 4XZ 0.00000 0.00672 -0.01826 -0.01826 -0.04253 105 4YZ -0.00672 0.00672 0.01826 -0.04253 -0.01826 106 14 H 1S 0.05278 -0.05278 -0.06771 0.20769 0.06771 107 2S 0.83743 -0.83743 -0.05430 -0.08711 0.05430 108 3PX 0.00086 -0.00086 0.00134 -0.01601 -0.00134 109 3PY 0.00400 -0.00261 -0.00787 0.00070 -0.00411 110 3PZ -0.00261 0.00400 -0.00411 -0.00070 -0.00787 111 15 H 1S 0.00000 0.05278 -0.06771 -0.06771 -0.20769 112 2S 0.00000 0.83743 -0.05430 -0.05430 0.08711 113 3PX -0.00636 -0.00261 0.00787 -0.00411 0.00070 114 3PY 0.00000 -0.00086 -0.00134 -0.00134 -0.01601 115 3PZ 0.00636 -0.00400 -0.00411 0.00787 0.00070 116 16 H 1S -0.05278 0.00000 0.20769 -0.06771 0.06771 117 2S -0.83743 0.00000 -0.08711 -0.05430 0.05430 118 3PX 0.00261 0.00636 -0.00070 -0.00411 -0.00787 119 3PY -0.00400 0.00636 0.00070 -0.00787 -0.00411 120 3PZ -0.00086 0.00000 -0.01601 0.00134 -0.00134 121 17 N 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 -0.17090 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.17090 125 2PZ 0.00000 0.00000 -0.17090 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.83717 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.83717 129 3PZ 0.00000 0.00000 0.83717 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.12499 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.12499 135 4YZ 0.00000 0.00000 0.00000 0.12499 0.00000 41 42 43 44 45 (E)--V (E)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.29675 0.29675 0.37128 0.44841 0.44841 1 1 C 1S 0.00000 0.00000 -0.02624 -0.01495 -0.01495 2 2S 0.00000 0.00000 0.15344 0.02057 0.02057 3 2PX 0.19094 0.23887 -0.28642 0.00832 0.00832 4 2PY 0.11140 -0.28479 -0.28642 0.00832 -0.39661 5 2PZ -0.30234 0.04592 -0.28642 -0.39661 0.00832 6 3S 0.00000 0.00000 -0.27186 0.43445 0.43445 7 3PX -0.26370 -0.32989 0.42120 -0.02916 -0.02916 8 3PY -0.15384 0.39331 0.42120 -0.02916 1.09853 9 3PZ 0.41754 -0.06342 0.42120 1.09853 -0.02916 10 4XX -0.01022 -0.01279 -0.00837 -0.01663 -0.01663 11 4YY -0.00596 0.01525 -0.00837 -0.01663 0.03264 12 4ZZ 0.01619 -0.00246 -0.00837 0.03264 -0.01663 13 4XY 0.04285 -0.00651 -0.01163 0.02624 0.01887 14 4XZ -0.01579 0.04036 -0.01163 0.01887 0.02624 15 4YZ -0.02706 -0.03385 -0.01163 0.01887 0.01887 16 2 H 1S -0.14172 -0.17730 -0.06146 -0.19980 -0.19980 17 2S 0.05491 0.06869 0.01069 -0.40203 -0.40203 18 3PX -0.00430 -0.00537 -0.00193 0.00213 0.00213 19 3PY -0.00529 0.01821 -0.00017 -0.00275 0.01762 20 3PZ 0.01893 -0.00115 -0.00017 0.01762 -0.00275 21 3 H 1S -0.08268 0.21138 -0.06146 -0.19980 -0.07881 22 2S 0.03203 -0.08189 0.01069 -0.40203 0.22766 23 3PX -0.01046 -0.01582 -0.00017 -0.00275 -0.01991 24 3PY -0.00251 0.00641 -0.00193 0.00213 0.01583 25 3PZ 0.01842 -0.00452 -0.00017 0.01762 -0.01991 26 4 H 1S 0.22441 -0.03409 -0.06146 -0.07881 -0.19980 27 2S -0.08694 0.01321 0.01069 0.22766 -0.40203 28 3PX -0.01312 -0.01369 -0.00017 -0.01991 -0.00275 29 3PY -0.00847 0.01697 -0.00017 -0.01991 0.01762 30 3PZ 0.00680 -0.00103 -0.00193 0.01583 0.00213 31 5 C 1S 0.00000 0.00000 -0.02624 -0.01495 0.01495 32 2S 0.00000 0.00000 0.15344 0.02057 -0.02057 33 2PX -0.19094 -0.23887 0.28642 -0.00832 0.00832 34 2PY -0.11140 0.28479 0.28642 -0.00832 -0.39661 35 2PZ -0.30234 0.04592 -0.28642 -0.39661 -0.00832 36 3S 0.00000 0.00000 -0.27186 0.43445 -0.43445 37 3PX 0.26370 0.32989 -0.42120 0.02916 -0.02916 38 3PY 0.15384 -0.39331 -0.42120 0.02916 1.09853 39 3PZ 0.41754 -0.06342 0.42120 1.09853 0.02916 40 4XX -0.01022 -0.01279 -0.00837 -0.01663 0.01663 41 4YY -0.00596 0.01525 -0.00837 -0.01663 -0.03264 42 4ZZ 0.01619 -0.00246 -0.00837 0.03264 0.01663 43 4XY 0.04285 -0.00651 -0.01163 0.02624 -0.01887 44 4XZ 0.01579 -0.04036 0.01163 -0.01887 0.02624 45 4YZ 0.02706 0.03385 0.01163 -0.01887 0.01887 46 6 H 1S -0.08268 0.21138 -0.06146 -0.19980 0.07881 47 2S 0.03203 -0.08189 0.01069 -0.40203 -0.22766 48 3PX 0.01046 0.01582 0.00017 0.00275 -0.01991 49 3PY 0.00251 -0.00641 0.00193 -0.00213 0.01583 50 3PZ 0.01842 -0.00452 -0.00017 0.01762 0.01991 51 7 H 1S 0.22441 -0.03409 -0.06146 -0.07881 0.19980 52 2S -0.08694 0.01321 0.01069 0.22766 0.40203 53 3PX 0.01312 0.01369 0.00017 0.01991 -0.00275 54 3PY 0.00847 -0.01697 0.00017 0.01991 0.01762 55 3PZ 0.00680 -0.00103 -0.00193 0.01583 -0.00213 56 8 H 1S -0.14172 -0.17730 -0.06146 -0.19980 0.19980 57 2S 0.05491 0.06869 0.01069 -0.40203 0.40203 58 3PX 0.00430 0.00537 0.00193 -0.00213 0.00213 59 3PY 0.00529 -0.01821 0.00017 0.00275 0.01762 60 3PZ 0.01893 -0.00115 -0.00017 0.01762 0.00275 61 9 C 1S 0.00000 0.00000 -0.02624 0.01495 0.01495 62 2S 0.00000 0.00000 0.15344 -0.02057 -0.02057 63 2PX 0.19094 0.23887 -0.28642 -0.00832 -0.00832 64 2PY -0.11140 0.28479 0.28642 0.00832 -0.39661 65 2PZ 0.30234 -0.04592 0.28642 -0.39661 0.00832 66 3S 0.00000 0.00000 -0.27186 -0.43445 -0.43445 67 3PX -0.26370 -0.32989 0.42120 0.02916 0.02916 68 3PY 0.15384 -0.39331 -0.42120 -0.02916 1.09853 69 3PZ -0.41754 0.06342 -0.42120 1.09853 -0.02916 70 4XX -0.01022 -0.01279 -0.00837 0.01663 0.01663 71 4YY -0.00596 0.01525 -0.00837 0.01663 -0.03264 72 4ZZ 0.01619 -0.00246 -0.00837 -0.03264 0.01663 73 4XY -0.04285 0.00651 0.01163 0.02624 0.01887 74 4XZ 0.01579 -0.04036 0.01163 0.01887 0.02624 75 4YZ -0.02706 -0.03385 -0.01163 -0.01887 -0.01887 76 10 H 1S -0.14172 -0.17730 -0.06146 0.19980 0.19980 77 2S 0.05491 0.06869 0.01069 0.40203 0.40203 78 3PX -0.00430 -0.00537 -0.00193 -0.00213 -0.00213 79 3PY 0.00529 -0.01821 0.00017 -0.00275 0.01762 80 3PZ -0.01893 0.00115 0.00017 0.01762 -0.00275 81 11 H 1S -0.08268 0.21138 -0.06146 0.19980 0.07881 82 2S 0.03203 -0.08189 0.01069 0.40203 -0.22766 83 3PX -0.01046 -0.01582 -0.00017 0.00275 0.01991 84 3PY 0.00251 -0.00641 0.00193 0.00213 0.01583 85 3PZ -0.01842 0.00452 0.00017 0.01762 -0.01991 86 12 H 1S 0.22441 -0.03409 -0.06146 0.07881 0.19980 87 2S -0.08694 0.01321 0.01069 -0.22766 0.40203 88 3PX -0.01312 -0.01369 -0.00017 0.01991 0.00275 89 3PY 0.00847 -0.01697 0.00017 -0.01991 0.01762 90 3PZ -0.00680 0.00103 0.00193 0.01583 0.00213 91 13 C 1S 0.00000 0.00000 -0.02624 0.01495 -0.01495 92 2S 0.00000 0.00000 0.15344 -0.02057 0.02057 93 2PX -0.19094 -0.23887 0.28642 0.00832 -0.00832 94 2PY 0.11140 -0.28479 -0.28642 -0.00832 -0.39661 95 2PZ 0.30234 -0.04592 0.28642 -0.39661 -0.00832 96 3S 0.00000 0.00000 -0.27186 -0.43445 0.43445 97 3PX 0.26370 0.32989 -0.42120 -0.02916 0.02916 98 3PY -0.15384 0.39331 0.42120 0.02916 1.09853 99 3PZ -0.41754 0.06342 -0.42120 1.09853 0.02916 100 4XX -0.01022 -0.01279 -0.00837 0.01663 -0.01663 101 4YY -0.00596 0.01525 -0.00837 0.01663 0.03264 102 4ZZ 0.01619 -0.00246 -0.00837 -0.03264 -0.01663 103 4XY -0.04285 0.00651 0.01163 0.02624 -0.01887 104 4XZ -0.01579 0.04036 -0.01163 -0.01887 0.02624 105 4YZ 0.02706 0.03385 0.01163 0.01887 -0.01887 106 14 H 1S -0.14172 -0.17730 -0.06146 0.19980 -0.19980 107 2S 0.05491 0.06869 0.01069 0.40203 -0.40203 108 3PX 0.00430 0.00537 0.00193 0.00213 -0.00213 109 3PY -0.00529 0.01821 -0.00017 0.00275 0.01762 110 3PZ -0.01893 0.00115 0.00017 0.01762 0.00275 111 15 H 1S -0.08268 0.21138 -0.06146 0.19980 -0.07881 112 2S 0.03203 -0.08189 0.01069 0.40203 0.22766 113 3PX 0.01046 0.01582 0.00017 -0.00275 0.01991 114 3PY -0.00251 0.00641 -0.00193 -0.00213 0.01583 115 3PZ -0.01842 0.00452 0.00017 0.01762 0.01991 116 16 H 1S 0.22441 -0.03409 -0.06146 0.07881 -0.19980 117 2S -0.08694 0.01321 0.01069 -0.22766 -0.40203 118 3PX 0.01312 0.01369 0.00017 -0.01991 0.00275 119 3PY -0.00847 0.01697 -0.00017 0.01991 0.01762 120 3PZ -0.00680 0.00103 0.00193 0.01583 -0.00213 121 17 N 1S 0.00000 0.00000 0.03678 0.00000 0.00000 122 2S 0.00000 0.00000 -0.56934 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 -0.03139 125 2PZ 0.00000 0.00000 0.00000 -0.03139 0.00000 126 3S 0.00000 0.00000 2.11937 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 -0.51182 129 3PZ 0.00000 0.00000 0.00000 -0.51182 0.00000 130 4XX -0.00183 -0.00229 -0.04314 0.00000 0.00000 131 4YY -0.00107 0.00273 -0.04314 0.00000 0.00000 132 4ZZ 0.00290 -0.00044 -0.04314 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.09444 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.09444 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (T2)--V (T2)--V (T2)--V (T2)--V (T1)--V Eigenvalues -- 0.44841 0.54821 0.54821 0.54821 0.62480 1 1 C 1S -0.01495 -0.02220 -0.02220 -0.02220 0.00000 2 2S 0.02057 0.06821 0.06821 0.06821 0.00000 3 2PX -0.39661 -0.08284 -0.08284 0.10532 0.00000 4 2PY 0.00832 -0.08284 0.10532 -0.08284 -0.37310 5 2PZ 0.00832 0.10532 -0.08284 -0.08284 0.37310 6 3S 0.43445 -0.49856 -0.49856 -0.49856 0.00000 7 3PX 1.09853 0.47615 0.47615 -0.13186 0.00000 8 3PY -0.02916 0.47615 -0.13186 0.47615 1.18619 9 3PZ -0.02916 -0.13186 0.47615 0.47615 -1.18619 10 4XX 0.03264 -0.00034 -0.00034 -0.06496 0.00000 11 4YY -0.01663 -0.00034 -0.06496 -0.00034 0.06123 12 4ZZ -0.01663 -0.06496 -0.00034 -0.00034 -0.06123 13 4XY 0.01887 0.02260 -0.05261 -0.05261 0.02480 14 4XZ 0.01887 -0.05261 0.02260 -0.05261 -0.02480 15 4YZ 0.02624 -0.05261 -0.05261 0.02260 0.00000 16 2 H 1S -0.07881 -0.18507 -0.18507 0.17306 0.00000 17 2S 0.22766 0.21411 0.21411 -0.46849 0.00000 18 3PX 0.01583 -0.01093 -0.01093 0.02099 0.00000 19 3PY -0.01991 -0.02404 -0.03007 0.02565 0.02107 20 3PZ -0.01991 -0.03007 -0.02404 0.02565 -0.02107 21 3 H 1S -0.19980 -0.18507 0.17306 -0.18507 0.01625 22 2S -0.40203 0.21411 -0.46849 0.21411 0.87312 23 3PX 0.01762 -0.02404 0.02565 -0.03007 -0.02295 24 3PY 0.00213 -0.01093 0.02099 -0.01093 0.00989 25 3PZ -0.00275 -0.03007 0.02565 -0.02404 -0.04504 26 4 H 1S -0.19980 0.17306 -0.18507 -0.18507 -0.01625 27 2S -0.40203 -0.46849 0.21411 0.21411 -0.87312 28 3PX 0.01762 0.02565 -0.02404 -0.03007 0.02295 29 3PY -0.00275 0.02565 -0.03007 -0.02404 0.04504 30 3PZ 0.00213 0.02099 -0.01093 -0.01093 -0.00989 31 5 C 1S 0.01495 -0.02220 0.02220 0.02220 0.00000 32 2S -0.02057 0.06821 -0.06821 -0.06821 0.00000 33 2PX -0.39661 0.08284 -0.08284 0.10532 0.00000 34 2PY 0.00832 0.08284 0.10532 -0.08284 -0.37310 35 2PZ -0.00832 0.10532 0.08284 0.08284 -0.37310 36 3S -0.43445 -0.49856 0.49856 0.49856 0.00000 37 3PX 1.09853 -0.47615 0.47615 -0.13186 0.00000 38 3PY -0.02916 -0.47615 -0.13186 0.47615 1.18619 39 3PZ 0.02916 -0.13186 -0.47615 -0.47615 1.18619 40 4XX -0.03264 -0.00034 0.00034 0.06496 0.00000 41 4YY 0.01663 -0.00034 0.06496 0.00034 -0.06123 42 4ZZ 0.01663 -0.06496 0.00034 0.00034 0.06123 43 4XY -0.01887 0.02260 0.05261 0.05261 -0.02480 44 4XZ 0.01887 0.05261 0.02260 -0.05261 -0.02480 45 4YZ 0.02624 0.05261 -0.05261 0.02260 0.00000 46 6 H 1S 0.19980 -0.18507 -0.17306 0.18507 -0.01625 47 2S 0.40203 0.21411 0.46849 -0.21411 -0.87312 48 3PX 0.01762 0.02404 0.02565 -0.03007 -0.02295 49 3PY 0.00213 0.01093 0.02099 -0.01093 0.00989 50 3PZ 0.00275 -0.03007 -0.02565 0.02404 0.04504 51 7 H 1S 0.19980 0.17306 0.18507 0.18507 0.01625 52 2S 0.40203 -0.46849 -0.21411 -0.21411 0.87312 53 3PX 0.01762 -0.02565 -0.02404 -0.03007 0.02295 54 3PY -0.00275 -0.02565 -0.03007 -0.02404 0.04504 55 3PZ -0.00213 0.02099 0.01093 0.01093 0.00989 56 8 H 1S 0.07881 -0.18507 0.18507 -0.17306 0.00000 57 2S -0.22766 0.21411 -0.21411 0.46849 0.00000 58 3PX 0.01583 0.01093 -0.01093 0.02099 0.00000 59 3PY -0.01991 0.02404 -0.03007 0.02565 0.02107 60 3PZ 0.01991 -0.03007 0.02404 -0.02565 0.02107 61 9 C 1S -0.01495 0.02220 0.02220 -0.02220 0.00000 62 2S 0.02057 -0.06821 -0.06821 0.06821 0.00000 63 2PX -0.39661 0.08284 0.08284 0.10532 0.00000 64 2PY -0.00832 -0.08284 0.10532 0.08284 0.37310 65 2PZ -0.00832 0.10532 -0.08284 0.08284 -0.37310 66 3S 0.43445 0.49856 0.49856 -0.49856 0.00000 67 3PX 1.09853 -0.47615 -0.47615 -0.13186 0.00000 68 3PY 0.02916 0.47615 -0.13186 -0.47615 -1.18619 69 3PZ 0.02916 -0.13186 0.47615 -0.47615 1.18619 70 4XX 0.03264 0.00034 0.00034 -0.06496 0.00000 71 4YY -0.01663 0.00034 0.06496 -0.00034 0.06123 72 4ZZ -0.01663 0.06496 0.00034 -0.00034 -0.06123 73 4XY -0.01887 0.02260 -0.05261 0.05261 -0.02480 74 4XZ -0.01887 -0.05261 0.02260 0.05261 0.02480 75 4YZ 0.02624 0.05261 0.05261 0.02260 0.00000 76 10 H 1S -0.07881 0.18507 0.18507 0.17306 0.00000 77 2S 0.22766 -0.21411 -0.21411 -0.46849 0.00000 78 3PX 0.01583 0.01093 0.01093 0.02099 0.00000 79 3PY 0.01991 -0.02404 -0.03007 -0.02565 -0.02107 80 3PZ 0.01991 -0.03007 -0.02404 -0.02565 0.02107 81 11 H 1S -0.19980 0.18507 -0.17306 -0.18507 0.01625 82 2S -0.40203 -0.21411 0.46849 0.21411 0.87312 83 3PX 0.01762 0.02404 -0.02565 -0.03007 -0.02295 84 3PY -0.00213 -0.01093 0.02099 0.01093 -0.00989 85 3PZ 0.00275 -0.03007 0.02565 0.02404 0.04504 86 12 H 1S -0.19980 -0.17306 0.18507 -0.18507 -0.01625 87 2S -0.40203 0.46849 -0.21411 0.21411 -0.87312 88 3PX 0.01762 -0.02565 0.02404 -0.03007 0.02295 89 3PY 0.00275 0.02565 -0.03007 0.02404 -0.04504 90 3PZ -0.00213 0.02099 -0.01093 0.01093 0.00989 91 13 C 1S 0.01495 0.02220 -0.02220 0.02220 0.00000 92 2S -0.02057 -0.06821 0.06821 -0.06821 0.00000 93 2PX -0.39661 -0.08284 0.08284 0.10532 0.00000 94 2PY -0.00832 0.08284 0.10532 0.08284 0.37310 95 2PZ 0.00832 0.10532 0.08284 -0.08284 0.37310 96 3S -0.43445 0.49856 -0.49856 0.49856 0.00000 97 3PX 1.09853 0.47615 -0.47615 -0.13186 0.00000 98 3PY 0.02916 -0.47615 -0.13186 -0.47615 -1.18619 99 3PZ -0.02916 -0.13186 -0.47615 0.47615 -1.18619 100 4XX -0.03264 0.00034 -0.00034 0.06496 0.00000 101 4YY 0.01663 0.00034 -0.06496 0.00034 -0.06123 102 4ZZ 0.01663 0.06496 -0.00034 0.00034 0.06123 103 4XY 0.01887 0.02260 0.05261 -0.05261 0.02480 104 4XZ -0.01887 0.05261 0.02260 0.05261 0.02480 105 4YZ 0.02624 -0.05261 0.05261 0.02260 0.00000 106 14 H 1S 0.07881 0.18507 -0.18507 -0.17306 0.00000 107 2S -0.22766 -0.21411 0.21411 0.46849 0.00000 108 3PX 0.01583 -0.01093 0.01093 0.02099 0.00000 109 3PY 0.01991 0.02404 -0.03007 -0.02565 -0.02107 110 3PZ -0.01991 -0.03007 0.02404 0.02565 -0.02107 111 15 H 1S 0.19980 0.18507 0.17306 0.18507 -0.01625 112 2S 0.40203 -0.21411 -0.46849 -0.21411 -0.87312 113 3PX 0.01762 -0.02404 -0.02565 -0.03007 -0.02295 114 3PY -0.00213 0.01093 0.02099 0.01093 -0.00989 115 3PZ -0.00275 -0.03007 -0.02565 -0.02404 -0.04504 116 16 H 1S 0.19980 -0.17306 -0.18507 0.18507 0.01625 117 2S 0.40203 0.46849 0.21411 -0.21411 0.87312 118 3PX 0.01762 0.02565 0.02404 -0.03007 0.02295 119 3PY 0.00275 -0.02565 -0.03007 0.02404 -0.04504 120 3PZ 0.00213 0.02099 0.01093 -0.01093 -0.00989 121 17 N 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 -0.03139 0.00000 0.00000 -0.78318 0.00000 124 2PY 0.00000 0.00000 -0.78318 0.00000 0.00000 125 2PZ 0.00000 -0.78318 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51182 0.00000 0.00000 1.89598 0.00000 128 3PY 0.00000 0.00000 1.89598 0.00000 0.00000 129 3PZ 0.00000 1.89598 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.05187 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.05187 0.00000 0.00000 135 4YZ 0.09444 0.00000 0.00000 -0.05187 0.00000 51 52 53 54 55 (T1)--V (T1)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 0.62480 0.62480 0.67852 0.67852 0.67852 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.37310 -0.37310 0.00000 -0.08109 -0.08109 4 2PY 0.00000 0.37310 -0.08109 0.00000 0.08109 5 2PZ 0.37310 0.00000 0.08109 0.08109 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.18619 1.18619 0.00000 0.02660 0.02660 8 3PY 0.00000 -1.18619 0.02660 0.00000 -0.02660 9 3PZ -1.18619 0.00000 -0.02660 -0.02660 0.00000 10 4XX 0.06123 0.06123 0.00000 -0.03850 -0.03850 11 4YY 0.00000 -0.06123 -0.03850 0.00000 0.03850 12 4ZZ -0.06123 0.00000 0.03850 0.03850 0.00000 13 4XY 0.02480 0.00000 0.10076 0.10076 0.00000 14 4XZ 0.00000 0.02480 -0.10076 0.00000 0.10076 15 4YZ -0.02480 -0.02480 0.00000 -0.10076 -0.10076 16 2 H 1S 0.01625 0.01625 0.00000 -0.39898 -0.39898 17 2S 0.87312 0.87312 0.00000 0.54670 0.54670 18 3PX 0.00989 0.00989 0.00000 0.01753 0.01753 19 3PY -0.02295 -0.04504 -0.03384 -0.03631 0.01521 20 3PZ -0.04504 -0.02295 0.03384 0.01521 -0.03631 21 3 H 1S 0.00000 -0.01625 -0.39898 0.00000 0.39898 22 2S 0.00000 -0.87312 0.54670 0.00000 -0.54670 23 3PX 0.02107 0.04504 -0.03631 -0.03384 -0.01521 24 3PY 0.00000 -0.00989 0.01753 0.00000 -0.01753 25 3PZ -0.02107 0.02295 0.01521 0.03384 0.03631 26 4 H 1S -0.01625 0.00000 0.39898 0.39898 0.00000 27 2S -0.87312 0.00000 -0.54670 -0.54670 0.00000 28 3PX 0.04504 0.02107 0.03631 -0.01521 -0.03384 29 3PY 0.02295 -0.02107 -0.01521 0.03631 0.03384 30 3PZ -0.00989 0.00000 -0.01753 -0.01753 0.00000 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 -0.37310 0.37310 0.00000 -0.08109 0.08109 34 2PY 0.00000 -0.37310 -0.08109 0.00000 -0.08109 35 2PZ -0.37310 0.00000 -0.08109 -0.08109 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 1.18619 -1.18619 0.00000 0.02660 -0.02660 38 3PY 0.00000 1.18619 0.02660 0.00000 0.02660 39 3PZ 1.18619 0.00000 0.02660 0.02660 0.00000 40 4XX -0.06123 0.06123 0.00000 0.03850 -0.03850 41 4YY 0.00000 -0.06123 0.03850 0.00000 0.03850 42 4ZZ 0.06123 0.00000 -0.03850 -0.03850 0.00000 43 4XY -0.02480 0.00000 -0.10076 -0.10076 0.00000 44 4XZ 0.00000 -0.02480 -0.10076 0.00000 -0.10076 45 4YZ -0.02480 0.02480 0.00000 -0.10076 0.10076 46 6 H 1S 0.00000 -0.01625 0.39898 0.00000 0.39898 47 2S 0.00000 -0.87312 -0.54670 0.00000 -0.54670 48 3PX 0.02107 -0.04504 -0.03631 -0.03384 0.01521 49 3PY 0.00000 0.00989 0.01753 0.00000 0.01753 50 3PZ 0.02107 0.02295 -0.01521 -0.03384 0.03631 51 7 H 1S 0.01625 0.00000 -0.39898 -0.39898 0.00000 52 2S 0.87312 0.00000 0.54670 0.54670 0.00000 53 3PX 0.04504 -0.02107 0.03631 -0.01521 0.03384 54 3PY 0.02295 0.02107 -0.01521 0.03631 -0.03384 55 3PZ 0.00989 0.00000 0.01753 0.01753 0.00000 56 8 H 1S -0.01625 0.01625 0.00000 0.39898 -0.39898 57 2S -0.87312 0.87312 0.00000 -0.54670 0.54670 58 3PX 0.00989 -0.00989 0.00000 0.01753 -0.01753 59 3PY -0.02295 0.04504 -0.03384 -0.03631 -0.01521 60 3PZ 0.04504 -0.02295 -0.03384 -0.01521 -0.03631 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 0.37310 0.37310 0.00000 0.08109 0.08109 64 2PY 0.00000 0.37310 0.08109 0.00000 0.08109 65 2PZ 0.37310 0.00000 -0.08109 0.08109 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -1.18619 -1.18619 0.00000 -0.02660 -0.02660 68 3PY 0.00000 -1.18619 -0.02660 0.00000 -0.02660 69 3PZ -1.18619 0.00000 0.02660 -0.02660 0.00000 70 4XX -0.06123 -0.06123 0.00000 0.03850 0.03850 71 4YY 0.00000 0.06123 -0.03850 0.00000 -0.03850 72 4ZZ 0.06123 0.00000 0.03850 -0.03850 0.00000 73 4XY 0.02480 0.00000 -0.10076 0.10076 0.00000 74 4XZ 0.00000 0.02480 0.10076 0.00000 0.10076 75 4YZ 0.02480 0.02480 0.00000 0.10076 0.10076 76 10 H 1S -0.01625 -0.01625 0.00000 0.39898 0.39898 77 2S -0.87312 -0.87312 0.00000 -0.54670 -0.54670 78 3PX -0.00989 -0.00989 0.00000 -0.01753 -0.01753 79 3PY -0.02295 -0.04504 0.03384 -0.03631 0.01521 80 3PZ -0.04504 -0.02295 -0.03384 0.01521 -0.03631 81 11 H 1S 0.00000 0.01625 -0.39898 0.00000 -0.39898 82 2S 0.00000 0.87312 0.54670 0.00000 0.54670 83 3PX -0.02107 -0.04504 -0.03631 0.03384 0.01521 84 3PY 0.00000 -0.00989 -0.01753 0.00000 -0.01753 85 3PZ -0.02107 0.02295 -0.01521 0.03384 0.03631 86 12 H 1S 0.01625 0.00000 0.39898 -0.39898 0.00000 87 2S 0.87312 0.00000 -0.54670 0.54670 0.00000 88 3PX -0.04504 -0.02107 0.03631 0.01521 0.03384 89 3PY 0.02295 -0.02107 0.01521 0.03631 0.03384 90 3PZ -0.00989 0.00000 0.01753 -0.01753 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 0.37310 -0.37310 0.00000 0.08109 -0.08109 94 2PY 0.00000 -0.37310 0.08109 0.00000 -0.08109 95 2PZ -0.37310 0.00000 0.08109 -0.08109 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX -1.18619 1.18619 0.00000 -0.02660 0.02660 98 3PY 0.00000 1.18619 -0.02660 0.00000 0.02660 99 3PZ 1.18619 0.00000 -0.02660 0.02660 0.00000 100 4XX 0.06123 -0.06123 0.00000 -0.03850 0.03850 101 4YY 0.00000 0.06123 0.03850 0.00000 -0.03850 102 4ZZ -0.06123 0.00000 -0.03850 0.03850 0.00000 103 4XY -0.02480 0.00000 0.10076 -0.10076 0.00000 104 4XZ 0.00000 -0.02480 0.10076 0.00000 -0.10076 105 4YZ 0.02480 -0.02480 0.00000 0.10076 -0.10076 106 14 H 1S 0.01625 -0.01625 0.00000 -0.39898 0.39898 107 2S 0.87312 -0.87312 0.00000 0.54670 -0.54670 108 3PX -0.00989 0.00989 0.00000 -0.01753 0.01753 109 3PY -0.02295 0.04504 0.03384 -0.03631 -0.01521 110 3PZ 0.04504 -0.02295 0.03384 -0.01521 -0.03631 111 15 H 1S 0.00000 0.01625 0.39898 0.00000 -0.39898 112 2S 0.00000 0.87312 -0.54670 0.00000 0.54670 113 3PX -0.02107 0.04504 -0.03631 0.03384 -0.01521 114 3PY 0.00000 0.00989 -0.01753 0.00000 0.01753 115 3PZ 0.02107 0.02295 0.01521 -0.03384 0.03631 116 16 H 1S -0.01625 0.00000 -0.39898 0.39898 0.00000 117 2S -0.87312 0.00000 0.54670 -0.54670 0.00000 118 3PX -0.04504 0.02107 0.03631 0.01521 -0.03384 119 3PY 0.02295 0.02107 0.01521 0.03631 -0.03384 120 3PZ 0.00989 0.00000 -0.01753 0.01753 0.00000 121 17 N 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 0.00000 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 0.00000 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 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.67964 0.72996 0.73115 0.73115 0.73115 1 1 C 1S 0.04461 -0.01427 0.01335 0.01335 0.01335 2 2S -0.04756 -1.00178 -0.13576 -0.13576 -0.13576 3 2PX -0.11419 -0.04492 -0.26712 0.14743 0.14743 4 2PY -0.11419 -0.04492 0.14743 0.14743 -0.26712 5 2PZ -0.11419 -0.04492 0.14743 -0.26712 0.14743 6 3S -0.07876 2.36607 -0.24534 -0.24534 -0.24534 7 3PX 0.02927 0.12402 0.46522 0.09531 0.09531 8 3PY 0.02927 0.12402 0.09531 0.09531 0.46522 9 3PZ 0.02927 0.12402 0.09531 0.46522 0.09531 10 4XX 0.02693 -0.03288 -0.09624 0.04125 0.04125 11 4YY 0.02693 -0.03288 0.04125 0.04125 -0.09624 12 4ZZ 0.02693 -0.03288 0.04125 -0.09624 0.04125 13 4XY -0.02734 -0.00942 -0.00304 -0.12119 -0.00304 14 4XZ -0.02734 -0.00942 -0.00304 -0.00304 -0.12119 15 4YZ -0.02734 -0.00942 -0.12119 -0.00304 -0.00304 16 2 H 1S 0.35335 -0.02486 -0.18512 0.23173 0.23173 17 2S -0.15328 -0.56338 0.36420 -0.39180 -0.39180 18 3PX -0.02345 -0.01481 0.03016 -0.04261 -0.04261 19 3PY 0.01912 0.01251 -0.00811 0.02979 -0.03020 20 3PZ 0.01912 0.01251 -0.00811 -0.03020 0.02979 21 3 H 1S 0.35335 -0.02486 0.23173 0.23173 -0.18512 22 2S -0.15328 -0.56338 -0.39180 -0.39180 0.36420 23 3PX 0.01912 0.01251 -0.03020 0.02979 -0.00811 24 3PY -0.02345 -0.01481 -0.04261 -0.04261 0.03016 25 3PZ 0.01912 0.01251 0.02979 -0.03020 -0.00811 26 4 H 1S 0.35335 -0.02486 0.23173 -0.18512 0.23173 27 2S -0.15328 -0.56338 -0.39180 0.36420 -0.39180 28 3PX 0.01912 0.01251 -0.03020 -0.00811 0.02979 29 3PY 0.01912 0.01251 0.02979 -0.00811 -0.03020 30 3PZ -0.02345 -0.01481 -0.04261 0.03016 -0.04261 31 5 C 1S 0.04461 -0.01427 -0.01335 0.01335 -0.01335 32 2S -0.04756 -1.00178 0.13576 -0.13576 0.13576 33 2PX 0.11419 0.04492 -0.26712 -0.14743 0.14743 34 2PY 0.11419 0.04492 0.14743 -0.14743 -0.26712 35 2PZ -0.11419 -0.04492 -0.14743 -0.26712 -0.14743 36 3S -0.07876 2.36607 0.24534 -0.24534 0.24534 37 3PX -0.02927 -0.12402 0.46522 -0.09531 0.09531 38 3PY -0.02927 -0.12402 0.09531 -0.09531 0.46522 39 3PZ 0.02927 0.12402 -0.09531 0.46522 -0.09531 40 4XX 0.02693 -0.03288 0.09624 0.04125 -0.04125 41 4YY 0.02693 -0.03288 -0.04125 0.04125 0.09624 42 4ZZ 0.02693 -0.03288 -0.04125 -0.09624 -0.04125 43 4XY -0.02734 -0.00942 0.00304 -0.12119 0.00304 44 4XZ 0.02734 0.00942 -0.00304 0.00304 -0.12119 45 4YZ 0.02734 0.00942 -0.12119 0.00304 -0.00304 46 6 H 1S 0.35335 -0.02486 -0.23173 0.23173 0.18512 47 2S -0.15328 -0.56338 0.39180 -0.39180 -0.36420 48 3PX -0.01912 -0.01251 -0.03020 -0.02979 -0.00811 49 3PY 0.02345 0.01481 -0.04261 0.04261 0.03016 50 3PZ 0.01912 0.01251 -0.02979 -0.03020 0.00811 51 7 H 1S 0.35335 -0.02486 -0.23173 -0.18512 -0.23173 52 2S -0.15328 -0.56338 0.39180 0.36420 0.39180 53 3PX -0.01912 -0.01251 -0.03020 0.00811 0.02979 54 3PY -0.01912 -0.01251 0.02979 0.00811 -0.03020 55 3PZ -0.02345 -0.01481 0.04261 0.03016 0.04261 56 8 H 1S 0.35335 -0.02486 0.18512 0.23173 -0.23173 57 2S -0.15328 -0.56338 -0.36420 -0.39180 0.39180 58 3PX 0.02345 0.01481 0.03016 0.04261 -0.04261 59 3PY -0.01912 -0.01251 -0.00811 -0.02979 -0.03020 60 3PZ 0.01912 0.01251 0.00811 -0.03020 -0.02979 61 9 C 1S 0.04461 -0.01427 0.01335 -0.01335 -0.01335 62 2S -0.04756 -1.00178 -0.13576 0.13576 0.13576 63 2PX -0.11419 -0.04492 -0.26712 -0.14743 -0.14743 64 2PY 0.11419 0.04492 -0.14743 0.14743 -0.26712 65 2PZ 0.11419 0.04492 -0.14743 -0.26712 0.14743 66 3S -0.07876 2.36607 -0.24534 0.24534 0.24534 67 3PX 0.02927 0.12402 0.46522 -0.09531 -0.09531 68 3PY -0.02927 -0.12402 -0.09531 0.09531 0.46522 69 3PZ -0.02927 -0.12402 -0.09531 0.46522 0.09531 70 4XX 0.02693 -0.03288 -0.09624 -0.04125 -0.04125 71 4YY 0.02693 -0.03288 0.04125 -0.04125 0.09624 72 4ZZ 0.02693 -0.03288 0.04125 0.09624 -0.04125 73 4XY 0.02734 0.00942 0.00304 -0.12119 -0.00304 74 4XZ 0.02734 0.00942 0.00304 -0.00304 -0.12119 75 4YZ -0.02734 -0.00942 -0.12119 0.00304 0.00304 76 10 H 1S 0.35335 -0.02486 -0.18512 -0.23173 -0.23173 77 2S -0.15328 -0.56338 0.36420 0.39180 0.39180 78 3PX -0.02345 -0.01481 0.03016 0.04261 0.04261 79 3PY -0.01912 -0.01251 0.00811 0.02979 -0.03020 80 3PZ -0.01912 -0.01251 0.00811 -0.03020 0.02979 81 11 H 1S 0.35335 -0.02486 0.23173 -0.23173 0.18512 82 2S -0.15328 -0.56338 -0.39180 0.39180 -0.36420 83 3PX 0.01912 0.01251 -0.03020 -0.02979 0.00811 84 3PY 0.02345 0.01481 0.04261 -0.04261 0.03016 85 3PZ -0.01912 -0.01251 -0.02979 -0.03020 -0.00811 86 12 H 1S 0.35335 -0.02486 0.23173 0.18512 -0.23173 87 2S -0.15328 -0.56338 -0.39180 -0.36420 0.39180 88 3PX 0.01912 0.01251 -0.03020 0.00811 -0.02979 89 3PY -0.01912 -0.01251 -0.02979 -0.00811 -0.03020 90 3PZ 0.02345 0.01481 0.04261 0.03016 -0.04261 91 13 C 1S 0.04461 -0.01427 -0.01335 -0.01335 0.01335 92 2S -0.04756 -1.00178 0.13576 0.13576 -0.13576 93 2PX 0.11419 0.04492 -0.26712 0.14743 -0.14743 94 2PY -0.11419 -0.04492 -0.14743 -0.14743 -0.26712 95 2PZ 0.11419 0.04492 0.14743 -0.26712 -0.14743 96 3S -0.07876 2.36607 0.24534 0.24534 -0.24534 97 3PX -0.02927 -0.12402 0.46522 0.09531 -0.09531 98 3PY 0.02927 0.12402 -0.09531 -0.09531 0.46522 99 3PZ -0.02927 -0.12402 0.09531 0.46522 -0.09531 100 4XX 0.02693 -0.03288 0.09624 -0.04125 0.04125 101 4YY 0.02693 -0.03288 -0.04125 -0.04125 -0.09624 102 4ZZ 0.02693 -0.03288 -0.04125 0.09624 0.04125 103 4XY 0.02734 0.00942 -0.00304 -0.12119 0.00304 104 4XZ -0.02734 -0.00942 0.00304 0.00304 -0.12119 105 4YZ 0.02734 0.00942 -0.12119 -0.00304 0.00304 106 14 H 1S 0.35335 -0.02486 0.18512 -0.23173 0.23173 107 2S -0.15328 -0.56338 -0.36420 0.39180 -0.39180 108 3PX 0.02345 0.01481 0.03016 -0.04261 0.04261 109 3PY 0.01912 0.01251 0.00811 -0.02979 -0.03020 110 3PZ -0.01912 -0.01251 -0.00811 -0.03020 -0.02979 111 15 H 1S 0.35335 -0.02486 -0.23173 -0.23173 -0.18512 112 2S -0.15328 -0.56338 0.39180 0.39180 0.36420 113 3PX -0.01912 -0.01251 -0.03020 0.02979 0.00811 114 3PY -0.02345 -0.01481 0.04261 0.04261 0.03016 115 3PZ -0.01912 -0.01251 0.02979 -0.03020 0.00811 116 16 H 1S 0.35335 -0.02486 -0.23173 0.18512 0.23173 117 2S -0.15328 -0.56338 0.39180 -0.36420 -0.39180 118 3PX -0.01912 -0.01251 -0.03020 -0.00811 -0.02979 119 3PY 0.01912 0.01251 -0.02979 0.00811 -0.03020 120 3PZ 0.02345 0.01481 -0.04261 0.03016 0.04261 121 17 N 1S -0.01337 0.01114 0.00000 0.00000 0.00000 122 2S 0.32578 -0.07912 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 -0.45318 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.45318 125 2PZ 0.00000 0.00000 0.00000 -0.45318 0.00000 126 3S -0.16207 -1.04243 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 1.41646 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 1.41646 129 3PZ 0.00000 0.00000 0.00000 1.41646 0.00000 130 4XX 0.04101 -0.02143 0.00000 0.00000 0.00000 131 4YY 0.04101 -0.02143 0.00000 0.00000 0.00000 132 4ZZ 0.04101 -0.02143 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.09249 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.09249 135 4YZ 0.00000 0.00000 -0.09249 0.00000 0.00000 61 62 63 64 65 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.73824 0.73824 0.77916 0.77916 0.77916 1 1 C 1S 0.00000 0.00000 0.00997 0.00997 0.00997 2 2S 0.00000 0.00000 -0.65096 -0.65096 -0.65096 3 2PX 0.24633 0.20676 -0.13219 -0.17734 -0.17734 4 2PY 0.05589 -0.31670 -0.17734 -0.17734 -0.13219 5 2PZ -0.30222 0.10995 -0.17734 -0.13219 -0.17734 6 3S 0.00000 0.00000 1.80841 1.80841 1.80841 7 3PX -0.49856 -0.41848 0.35727 0.26373 0.26373 8 3PY -0.11313 0.64101 0.26373 0.26373 0.35727 9 3PZ 0.61169 -0.22253 0.26373 0.35727 0.26373 10 4XX -0.00754 -0.00633 0.01595 -0.01475 -0.01475 11 4YY -0.00171 0.00970 -0.01475 -0.01475 0.01595 12 4ZZ 0.00925 -0.00337 -0.01475 0.01595 -0.01475 13 4XY -0.09636 0.03506 -0.04384 0.01826 -0.04384 14 4XZ 0.01782 -0.10098 -0.04384 -0.04384 0.01826 15 4YZ 0.07854 0.06592 0.01826 -0.04384 -0.04384 16 2 H 1S 0.29797 0.25011 0.36980 0.14971 0.14971 17 2S -0.81257 -0.68204 -0.89271 -0.61538 -0.61538 18 3PX -0.02680 -0.02249 -0.04316 -0.02055 -0.02055 19 3PY 0.02338 0.00582 0.01742 0.01159 0.02839 20 3PZ 0.00978 0.02202 0.01742 0.02839 0.01159 21 3 H 1S 0.06761 -0.38311 0.14971 0.14971 0.36980 22 2S -0.18438 1.04473 -0.61538 -0.61538 -0.89271 23 3PX 0.01417 -0.01948 0.02839 0.01159 0.01742 24 3PY -0.00608 0.03445 -0.02055 -0.02055 -0.04316 25 3PZ -0.00665 -0.02316 0.01159 0.02839 0.01742 26 4 H 1S -0.36559 0.13300 0.14971 0.36980 0.14971 27 2S 0.99696 -0.36269 -0.61538 -0.89271 -0.61538 28 3PX -0.01673 0.01734 0.02839 0.01742 0.01159 29 3PY -0.02396 -0.00253 0.01159 0.01742 0.02839 30 3PZ 0.03288 -0.01196 -0.02055 -0.04316 -0.02055 31 5 C 1S 0.00000 0.00000 -0.00997 0.00997 -0.00997 32 2S 0.00000 0.00000 0.65096 -0.65096 0.65096 33 2PX -0.24633 -0.20676 -0.13219 0.17734 -0.17734 34 2PY -0.05589 0.31670 -0.17734 0.17734 -0.13219 35 2PZ -0.30222 0.10995 0.17734 -0.13219 0.17734 36 3S 0.00000 0.00000 -1.80841 1.80841 -1.80841 37 3PX 0.49856 0.41848 0.35727 -0.26373 0.26373 38 3PY 0.11313 -0.64101 0.26373 -0.26373 0.35727 39 3PZ 0.61169 -0.22253 -0.26373 0.35727 -0.26373 40 4XX -0.00754 -0.00633 -0.01595 -0.01475 0.01475 41 4YY -0.00171 0.00970 0.01475 -0.01475 -0.01595 42 4ZZ 0.00925 -0.00337 0.01475 0.01595 0.01475 43 4XY -0.09636 0.03506 0.04384 0.01826 0.04384 44 4XZ -0.01782 0.10098 -0.04384 0.04384 0.01826 45 4YZ -0.07854 -0.06592 0.01826 0.04384 -0.04384 46 6 H 1S 0.06761 -0.38311 -0.14971 0.14971 -0.36980 47 2S -0.18438 1.04473 0.61538 -0.61538 0.89271 48 3PX -0.01417 0.01948 0.02839 -0.01159 0.01742 49 3PY 0.00608 -0.03445 -0.02055 0.02055 -0.04316 50 3PZ -0.00665 -0.02316 -0.01159 0.02839 -0.01742 51 7 H 1S -0.36559 0.13300 -0.14971 0.36980 -0.14971 52 2S 0.99696 -0.36269 0.61538 -0.89271 0.61538 53 3PX 0.01673 -0.01734 0.02839 -0.01742 0.01159 54 3PY 0.02396 0.00253 0.01159 -0.01742 0.02839 55 3PZ 0.03288 -0.01196 0.02055 -0.04316 0.02055 56 8 H 1S 0.29797 0.25011 -0.36980 0.14971 -0.14971 57 2S -0.81257 -0.68204 0.89271 -0.61538 0.61538 58 3PX 0.02680 0.02249 -0.04316 0.02055 -0.02055 59 3PY -0.02338 -0.00582 0.01742 -0.01159 0.02839 60 3PZ 0.00978 0.02202 -0.01742 0.02839 -0.01159 61 9 C 1S 0.00000 0.00000 0.00997 -0.00997 -0.00997 62 2S 0.00000 0.00000 -0.65096 0.65096 0.65096 63 2PX 0.24633 0.20676 -0.13219 0.17734 0.17734 64 2PY -0.05589 0.31670 0.17734 -0.17734 -0.13219 65 2PZ 0.30222 -0.10995 0.17734 -0.13219 -0.17734 66 3S 0.00000 0.00000 1.80841 -1.80841 -1.80841 67 3PX -0.49856 -0.41848 0.35727 -0.26373 -0.26373 68 3PY 0.11313 -0.64101 -0.26373 0.26373 0.35727 69 3PZ -0.61169 0.22253 -0.26373 0.35727 0.26373 70 4XX -0.00754 -0.00633 0.01595 0.01475 0.01475 71 4YY -0.00171 0.00970 -0.01475 0.01475 -0.01595 72 4ZZ 0.00925 -0.00337 -0.01475 -0.01595 0.01475 73 4XY 0.09636 -0.03506 0.04384 0.01826 -0.04384 74 4XZ -0.01782 0.10098 0.04384 -0.04384 0.01826 75 4YZ 0.07854 0.06592 0.01826 0.04384 0.04384 76 10 H 1S 0.29797 0.25011 0.36980 -0.14971 -0.14971 77 2S -0.81257 -0.68204 -0.89271 0.61538 0.61538 78 3PX -0.02680 -0.02249 -0.04316 0.02055 0.02055 79 3PY -0.02338 -0.00582 -0.01742 0.01159 0.02839 80 3PZ -0.00978 -0.02202 -0.01742 0.02839 0.01159 81 11 H 1S 0.06761 -0.38311 0.14971 -0.14971 -0.36980 82 2S -0.18438 1.04473 -0.61538 0.61538 0.89271 83 3PX 0.01417 -0.01948 0.02839 -0.01159 -0.01742 84 3PY 0.00608 -0.03445 0.02055 -0.02055 -0.04316 85 3PZ 0.00665 0.02316 -0.01159 0.02839 0.01742 86 12 H 1S -0.36559 0.13300 0.14971 -0.36980 -0.14971 87 2S 0.99696 -0.36269 -0.61538 0.89271 0.61538 88 3PX -0.01673 0.01734 0.02839 -0.01742 -0.01159 89 3PY 0.02396 0.00253 -0.01159 0.01742 0.02839 90 3PZ -0.03288 0.01196 0.02055 -0.04316 -0.02055 91 13 C 1S 0.00000 0.00000 -0.00997 -0.00997 0.00997 92 2S 0.00000 0.00000 0.65096 0.65096 -0.65096 93 2PX -0.24633 -0.20676 -0.13219 -0.17734 0.17734 94 2PY 0.05589 -0.31670 0.17734 0.17734 -0.13219 95 2PZ 0.30222 -0.10995 -0.17734 -0.13219 0.17734 96 3S 0.00000 0.00000 -1.80841 -1.80841 1.80841 97 3PX 0.49856 0.41848 0.35727 0.26373 -0.26373 98 3PY -0.11313 0.64101 -0.26373 -0.26373 0.35727 99 3PZ -0.61169 0.22253 0.26373 0.35727 -0.26373 100 4XX -0.00754 -0.00633 -0.01595 0.01475 -0.01475 101 4YY -0.00171 0.00970 0.01475 0.01475 0.01595 102 4ZZ 0.00925 -0.00337 0.01475 -0.01595 -0.01475 103 4XY 0.09636 -0.03506 -0.04384 0.01826 0.04384 104 4XZ 0.01782 -0.10098 0.04384 0.04384 0.01826 105 4YZ -0.07854 -0.06592 0.01826 -0.04384 0.04384 106 14 H 1S 0.29797 0.25011 -0.36980 -0.14971 0.14971 107 2S -0.81257 -0.68204 0.89271 0.61538 -0.61538 108 3PX 0.02680 0.02249 -0.04316 -0.02055 0.02055 109 3PY 0.02338 0.00582 -0.01742 -0.01159 0.02839 110 3PZ -0.00978 -0.02202 0.01742 0.02839 -0.01159 111 15 H 1S 0.06761 -0.38311 -0.14971 -0.14971 0.36980 112 2S -0.18438 1.04473 0.61538 0.61538 -0.89271 113 3PX -0.01417 0.01948 0.02839 0.01159 -0.01742 114 3PY -0.00608 0.03445 0.02055 0.02055 -0.04316 115 3PZ 0.00665 0.02316 0.01159 0.02839 -0.01742 116 16 H 1S -0.36559 0.13300 -0.14971 -0.36980 0.14971 117 2S 0.99696 -0.36269 0.61538 0.89271 -0.61538 118 3PX 0.01673 -0.01734 0.02839 0.01742 -0.01159 119 3PY -0.02396 -0.00253 -0.01159 -0.01742 0.02839 120 3PZ -0.03288 0.01196 -0.02055 -0.04316 0.02055 121 17 N 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 0.08693 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.08693 125 2PZ 0.00000 0.00000 0.00000 0.08693 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -0.37500 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.37500 129 3PZ 0.00000 0.00000 0.00000 -0.37500 0.00000 130 4XX 0.11142 0.09353 0.00000 0.00000 0.00000 131 4YY 0.02528 -0.14326 0.00000 0.00000 0.00000 132 4ZZ -0.13671 0.04973 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.02308 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02308 135 4YZ 0.00000 0.00000 -0.02308 0.00000 0.00000 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.03589 1.03589 1.27497 1.27497 1.27497 1 1 C 1S 0.00000 0.00000 -0.08006 -0.08006 -0.08006 2 2S 0.00000 0.00000 -1.03908 -1.03908 -1.03908 3 2PX -0.06329 0.00063 0.18925 0.00592 0.00592 4 2PY 0.03110 -0.05513 0.00592 0.18925 0.00592 5 2PZ 0.03219 0.05450 0.00592 0.00592 0.18925 6 3S 0.00000 0.00000 2.88957 2.88957 2.88957 7 3PX -0.02763 0.00027 -0.81863 -0.15198 -0.15198 8 3PY 0.01358 -0.02407 -0.15198 -0.81863 -0.15198 9 3PZ 0.01405 0.02379 -0.15198 -0.15198 -0.81863 10 4XX -0.29551 0.00294 -0.06395 -0.02213 -0.02213 11 4YY 0.14521 -0.25739 -0.02213 -0.06395 -0.02213 12 4ZZ 0.15030 0.25445 -0.02213 -0.02213 -0.06395 13 4XY -0.02425 -0.04106 -0.01185 -0.01185 0.00459 14 4XZ -0.02343 0.04153 -0.01185 0.00459 -0.01185 15 4YZ 0.04768 -0.00047 0.00459 -0.01185 -0.01185 16 2 H 1S -0.07388 0.00073 -0.40178 -0.23751 -0.23751 17 2S -0.01619 0.00016 -0.53858 -0.13236 -0.13236 18 3PX 0.07830 -0.00078 -0.05277 0.00614 0.00614 19 3PY 0.02550 -0.06831 -0.02401 -0.03810 0.02729 20 3PZ 0.02685 0.06779 -0.02401 0.02729 -0.03810 21 3 H 1S 0.03630 -0.06435 -0.23751 -0.40178 -0.23751 22 2S 0.00795 -0.01410 -0.13236 -0.53858 -0.13236 23 3PX -0.07213 -0.01064 -0.03810 -0.02401 0.02729 24 3PY -0.03848 0.06820 0.00614 -0.05277 0.00614 25 3PZ 0.04641 0.05624 0.02729 -0.02401 -0.03810 26 4 H 1S 0.03758 0.06362 -0.23751 -0.23751 -0.40178 27 2S 0.00823 0.01394 -0.13236 -0.13236 -0.53858 28 3PX -0.07191 0.01208 -0.03810 0.02729 -0.02401 29 3PY 0.04528 -0.05715 0.02729 -0.03810 -0.02401 30 3PZ -0.03982 -0.06742 0.00614 0.00614 -0.05277 31 5 C 1S 0.00000 0.00000 0.08006 0.08006 -0.08006 32 2S 0.00000 0.00000 1.03908 1.03908 -1.03908 33 2PX 0.06329 -0.00063 0.18925 0.00592 -0.00592 34 2PY -0.03110 0.05513 0.00592 0.18925 -0.00592 35 2PZ 0.03219 0.05450 -0.00592 -0.00592 0.18925 36 3S 0.00000 0.00000 -2.88957 -2.88957 2.88957 37 3PX 0.02763 -0.00027 -0.81863 -0.15198 0.15198 38 3PY -0.01358 0.02407 -0.15198 -0.81863 0.15198 39 3PZ 0.01405 0.02379 0.15198 0.15198 -0.81863 40 4XX -0.29551 0.00294 0.06395 0.02213 -0.02213 41 4YY 0.14521 -0.25739 0.02213 0.06395 -0.02213 42 4ZZ 0.15030 0.25445 0.02213 0.02213 -0.06395 43 4XY -0.02425 -0.04106 0.01185 0.01185 0.00459 44 4XZ 0.02343 -0.04153 -0.01185 0.00459 0.01185 45 4YZ -0.04768 0.00047 0.00459 -0.01185 0.01185 46 6 H 1S 0.03630 -0.06435 0.23751 0.40178 -0.23751 47 2S 0.00795 -0.01410 0.13236 0.53858 -0.13236 48 3PX 0.07213 0.01064 -0.03810 -0.02401 -0.02729 49 3PY 0.03848 -0.06820 0.00614 -0.05277 -0.00614 50 3PZ 0.04641 0.05624 -0.02729 0.02401 -0.03810 51 7 H 1S 0.03758 0.06362 0.23751 0.23751 -0.40178 52 2S 0.00823 0.01394 0.13236 0.13236 -0.53858 53 3PX 0.07191 -0.01208 -0.03810 0.02729 0.02401 54 3PY -0.04528 0.05715 0.02729 -0.03810 0.02401 55 3PZ -0.03982 -0.06742 -0.00614 -0.00614 -0.05277 56 8 H 1S -0.07388 0.00073 0.40178 0.23751 -0.23751 57 2S -0.01619 0.00016 0.53858 0.13236 -0.13236 58 3PX -0.07830 0.00078 -0.05277 0.00614 -0.00614 59 3PY -0.02550 0.06831 -0.02401 -0.03810 -0.02729 60 3PZ 0.02685 0.06779 0.02401 -0.02729 -0.03810 61 9 C 1S 0.00000 0.00000 -0.08006 0.08006 0.08006 62 2S 0.00000 0.00000 -1.03908 1.03908 1.03908 63 2PX -0.06329 0.00063 0.18925 -0.00592 -0.00592 64 2PY -0.03110 0.05513 -0.00592 0.18925 0.00592 65 2PZ -0.03219 -0.05450 -0.00592 0.00592 0.18925 66 3S 0.00000 0.00000 2.88957 -2.88957 -2.88957 67 3PX -0.02763 0.00027 -0.81863 0.15198 0.15198 68 3PY -0.01358 0.02407 0.15198 -0.81863 -0.15198 69 3PZ -0.01405 -0.02379 0.15198 -0.15198 -0.81863 70 4XX -0.29551 0.00294 -0.06395 0.02213 0.02213 71 4YY 0.14521 -0.25739 -0.02213 0.06395 0.02213 72 4ZZ 0.15030 0.25445 -0.02213 0.02213 0.06395 73 4XY 0.02425 0.04106 0.01185 -0.01185 0.00459 74 4XZ 0.02343 -0.04153 0.01185 0.00459 -0.01185 75 4YZ 0.04768 -0.00047 0.00459 0.01185 0.01185 76 10 H 1S -0.07388 0.00073 -0.40178 0.23751 0.23751 77 2S -0.01619 0.00016 -0.53858 0.13236 0.13236 78 3PX 0.07830 -0.00078 -0.05277 -0.00614 -0.00614 79 3PY -0.02550 0.06831 0.02401 -0.03810 0.02729 80 3PZ -0.02685 -0.06779 0.02401 0.02729 -0.03810 81 11 H 1S 0.03630 -0.06435 -0.23751 0.40178 0.23751 82 2S 0.00795 -0.01410 -0.13236 0.53858 0.13236 83 3PX -0.07213 -0.01064 -0.03810 0.02401 -0.02729 84 3PY 0.03848 -0.06820 -0.00614 -0.05277 0.00614 85 3PZ -0.04641 -0.05624 -0.02729 -0.02401 -0.03810 86 12 H 1S 0.03758 0.06362 -0.23751 0.23751 0.40178 87 2S 0.00823 0.01394 -0.13236 0.13236 0.53858 88 3PX -0.07191 0.01208 -0.03810 -0.02729 0.02401 89 3PY -0.04528 0.05715 -0.02729 -0.03810 -0.02401 90 3PZ 0.03982 0.06742 -0.00614 0.00614 -0.05277 91 13 C 1S 0.00000 0.00000 0.08006 -0.08006 0.08006 92 2S 0.00000 0.00000 1.03908 -1.03908 1.03908 93 2PX 0.06329 -0.00063 0.18925 -0.00592 0.00592 94 2PY 0.03110 -0.05513 -0.00592 0.18925 -0.00592 95 2PZ -0.03219 -0.05450 0.00592 -0.00592 0.18925 96 3S 0.00000 0.00000 -2.88957 2.88957 -2.88957 97 3PX 0.02763 -0.00027 -0.81863 0.15198 -0.15198 98 3PY 0.01358 -0.02407 0.15198 -0.81863 0.15198 99 3PZ -0.01405 -0.02379 -0.15198 0.15198 -0.81863 100 4XX -0.29551 0.00294 0.06395 -0.02213 0.02213 101 4YY 0.14521 -0.25739 0.02213 -0.06395 0.02213 102 4ZZ 0.15030 0.25445 0.02213 -0.02213 0.06395 103 4XY 0.02425 0.04106 -0.01185 0.01185 0.00459 104 4XZ -0.02343 0.04153 0.01185 0.00459 0.01185 105 4YZ -0.04768 0.00047 0.00459 0.01185 -0.01185 106 14 H 1S -0.07388 0.00073 0.40178 -0.23751 0.23751 107 2S -0.01619 0.00016 0.53858 -0.13236 0.13236 108 3PX -0.07830 0.00078 -0.05277 -0.00614 0.00614 109 3PY 0.02550 -0.06831 0.02401 -0.03810 -0.02729 110 3PZ -0.02685 -0.06779 -0.02401 -0.02729 -0.03810 111 15 H 1S 0.03630 -0.06435 0.23751 -0.40178 0.23751 112 2S 0.00795 -0.01410 0.13236 -0.53858 0.13236 113 3PX 0.07213 0.01064 -0.03810 0.02401 0.02729 114 3PY -0.03848 0.06820 -0.00614 -0.05277 -0.00614 115 3PZ -0.04641 -0.05624 0.02729 0.02401 -0.03810 116 16 H 1S 0.03758 0.06362 0.23751 -0.23751 0.40178 117 2S 0.00823 0.01394 0.13236 -0.13236 0.53858 118 3PX 0.07191 -0.01208 -0.03810 -0.02729 -0.02401 119 3PY 0.04528 -0.05715 -0.02729 -0.03810 0.02401 120 3PZ 0.03982 0.06742 0.00614 -0.00614 -0.05277 121 17 N 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 0.03445 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.03445 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.03445 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 -1.25279 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 -1.25279 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -1.25279 130 4XX 0.46440 -0.00462 0.00000 0.00000 0.00000 131 4YY -0.22821 0.40449 0.00000 0.00000 0.00000 132 4ZZ -0.23620 -0.39988 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 -0.06854 134 4XZ 0.00000 0.00000 0.00000 -0.06854 0.00000 135 4YZ 0.00000 0.00000 -0.06854 0.00000 0.00000 71 72 73 74 75 (T1)--V (T1)--V (T1)--V (A1)--V (T2)--V Eigenvalues -- 1.30286 1.30286 1.30286 1.58815 1.61881 1 1 C 1S 0.00000 0.00000 0.00000 0.04714 -0.00023 2 2S 0.00000 0.00000 0.00000 0.11300 -0.28455 3 2PX -0.09826 0.00000 -0.09826 0.20273 0.09779 4 2PY 0.00000 -0.09826 0.09826 0.20273 0.06877 5 2PZ 0.09826 0.09826 0.00000 0.20273 0.06877 6 3S 0.00000 0.00000 0.00000 -1.98643 0.59386 7 3PX 0.38963 0.00000 0.38963 0.32079 -0.23491 8 3PY 0.00000 0.38963 -0.38963 0.32079 -0.22404 9 3PZ -0.38963 -0.38963 0.00000 0.32079 -0.22404 10 4XX -0.30079 0.00000 -0.30079 0.00798 -0.09623 11 4YY 0.00000 -0.30079 0.30079 0.00798 0.06159 12 4ZZ 0.30079 0.30079 0.00000 0.00798 0.06159 13 4XY -0.04587 -0.04587 0.00000 -0.01672 0.14788 14 4XZ 0.00000 0.04587 -0.04587 -0.01672 0.14788 15 4YZ 0.04587 0.00000 0.04587 -0.01672 0.17730 16 2 H 1S 0.05043 0.00000 0.05043 0.15677 0.04363 17 2S 0.21791 0.00000 0.21791 0.19177 -0.06273 18 3PX 0.14038 0.00000 0.14038 -0.00763 0.13026 19 3PY 0.04307 -0.04303 0.07459 0.01231 0.11435 20 3PZ 0.07459 0.04303 0.04307 0.01231 0.11435 21 3 H 1S 0.00000 0.05043 -0.05043 0.15677 0.05621 22 2S 0.00000 0.21791 -0.21791 0.19177 -0.06495 23 3PX -0.04303 0.04307 -0.07459 0.01231 -0.01944 24 3PY 0.00000 0.14038 -0.14038 -0.00763 -0.03029 25 3PZ 0.04303 0.07459 -0.04307 0.01231 0.04007 26 4 H 1S -0.05043 -0.05043 0.00000 0.15677 0.05621 27 2S -0.21791 -0.21791 0.00000 0.19177 -0.06495 28 3PX -0.07459 -0.04307 -0.04303 0.01231 -0.01944 29 3PY -0.04307 -0.07459 0.04303 0.01231 0.04007 30 3PZ -0.14038 -0.14038 0.00000 -0.00763 -0.03029 31 5 C 1S 0.00000 0.00000 0.00000 0.04714 0.00023 32 2S 0.00000 0.00000 0.00000 0.11300 0.28455 33 2PX -0.09826 0.00000 0.09826 -0.20273 0.09779 34 2PY 0.00000 -0.09826 -0.09826 -0.20273 0.06877 35 2PZ -0.09826 -0.09826 0.00000 0.20273 -0.06877 36 3S 0.00000 0.00000 0.00000 -1.98643 -0.59386 37 3PX 0.38963 0.00000 -0.38963 -0.32079 -0.23491 38 3PY 0.00000 0.38963 0.38963 -0.32079 -0.22404 39 3PZ 0.38963 0.38963 0.00000 0.32079 0.22404 40 4XX 0.30079 0.00000 -0.30079 0.00798 0.09623 41 4YY 0.00000 0.30079 0.30079 0.00798 -0.06159 42 4ZZ -0.30079 -0.30079 0.00000 0.00798 -0.06159 43 4XY 0.04587 0.04587 0.00000 -0.01672 -0.14788 44 4XZ 0.00000 0.04587 0.04587 0.01672 0.14788 45 4YZ 0.04587 0.00000 -0.04587 0.01672 0.17730 46 6 H 1S 0.00000 -0.05043 -0.05043 0.15677 -0.05621 47 2S 0.00000 -0.21791 -0.21791 0.19177 0.06495 48 3PX -0.04303 0.04307 0.07459 -0.01231 -0.01944 49 3PY 0.00000 0.14038 0.14038 0.00763 -0.03029 50 3PZ -0.04303 -0.07459 -0.04307 0.01231 -0.04007 51 7 H 1S 0.05043 0.05043 0.00000 0.15677 -0.05621 52 2S 0.21791 0.21791 0.00000 0.19177 0.06495 53 3PX -0.07459 -0.04307 0.04303 -0.01231 -0.01944 54 3PY -0.04307 -0.07459 -0.04303 -0.01231 0.04007 55 3PZ 0.14038 0.14038 0.00000 -0.00763 0.03029 56 8 H 1S -0.05043 0.00000 0.05043 0.15677 -0.04363 57 2S -0.21791 0.00000 0.21791 0.19177 0.06273 58 3PX 0.14038 0.00000 -0.14038 0.00763 0.13026 59 3PY 0.04307 -0.04303 -0.07459 -0.01231 0.11435 60 3PZ -0.07459 -0.04303 0.04307 0.01231 -0.11435 61 9 C 1S 0.00000 0.00000 0.00000 0.04714 -0.00023 62 2S 0.00000 0.00000 0.00000 0.11300 -0.28455 63 2PX 0.09826 0.00000 0.09826 0.20273 0.09779 64 2PY 0.00000 0.09826 0.09826 -0.20273 -0.06877 65 2PZ 0.09826 -0.09826 0.00000 -0.20273 -0.06877 66 3S 0.00000 0.00000 0.00000 -1.98643 0.59386 67 3PX -0.38963 0.00000 -0.38963 0.32079 -0.23491 68 3PY 0.00000 -0.38963 -0.38963 -0.32079 0.22404 69 3PZ -0.38963 0.38963 0.00000 -0.32079 0.22404 70 4XX 0.30079 0.00000 0.30079 0.00798 -0.09623 71 4YY 0.00000 -0.30079 -0.30079 0.00798 0.06159 72 4ZZ -0.30079 0.30079 0.00000 0.00798 0.06159 73 4XY -0.04587 0.04587 0.00000 0.01672 -0.14788 74 4XZ 0.00000 -0.04587 -0.04587 0.01672 -0.14788 75 4YZ -0.04587 0.00000 -0.04587 -0.01672 0.17730 76 10 H 1S -0.05043 0.00000 -0.05043 0.15677 0.04363 77 2S -0.21791 0.00000 -0.21791 0.19177 -0.06273 78 3PX -0.14038 0.00000 -0.14038 -0.00763 0.13026 79 3PY 0.04307 0.04303 0.07459 -0.01231 -0.11435 80 3PZ 0.07459 -0.04303 0.04307 -0.01231 -0.11435 81 11 H 1S 0.00000 0.05043 0.05043 0.15677 0.05621 82 2S 0.00000 0.21791 0.21791 0.19177 -0.06495 83 3PX 0.04303 0.04307 0.07459 0.01231 -0.01944 84 3PY 0.00000 -0.14038 -0.14038 0.00763 0.03029 85 3PZ 0.04303 -0.07459 -0.04307 -0.01231 -0.04007 86 12 H 1S 0.05043 -0.05043 0.00000 0.15677 0.05621 87 2S 0.21791 -0.21791 0.00000 0.19177 -0.06495 88 3PX 0.07459 -0.04307 0.04303 0.01231 -0.01944 89 3PY -0.04307 0.07459 0.04303 -0.01231 -0.04007 90 3PZ -0.14038 0.14038 0.00000 0.00763 0.03029 91 13 C 1S 0.00000 0.00000 0.00000 0.04714 0.00023 92 2S 0.00000 0.00000 0.00000 0.11300 0.28455 93 2PX 0.09826 0.00000 -0.09826 -0.20273 0.09779 94 2PY 0.00000 0.09826 -0.09826 0.20273 -0.06877 95 2PZ -0.09826 0.09826 0.00000 -0.20273 0.06877 96 3S 0.00000 0.00000 0.00000 -1.98643 -0.59386 97 3PX -0.38963 0.00000 0.38963 -0.32079 -0.23491 98 3PY 0.00000 -0.38963 0.38963 0.32079 0.22404 99 3PZ 0.38963 -0.38963 0.00000 -0.32079 -0.22404 100 4XX -0.30079 0.00000 0.30079 0.00798 0.09623 101 4YY 0.00000 0.30079 -0.30079 0.00798 -0.06159 102 4ZZ 0.30079 -0.30079 0.00000 0.00798 -0.06159 103 4XY 0.04587 -0.04587 0.00000 0.01672 0.14788 104 4XZ 0.00000 -0.04587 0.04587 -0.01672 -0.14788 105 4YZ -0.04587 0.00000 0.04587 0.01672 0.17730 106 14 H 1S 0.05043 0.00000 -0.05043 0.15677 -0.04363 107 2S 0.21791 0.00000 -0.21791 0.19177 0.06273 108 3PX -0.14038 0.00000 0.14038 0.00763 0.13026 109 3PY 0.04307 0.04303 -0.07459 0.01231 -0.11435 110 3PZ -0.07459 0.04303 0.04307 -0.01231 0.11435 111 15 H 1S 0.00000 -0.05043 0.05043 0.15677 -0.05621 112 2S 0.00000 -0.21791 0.21791 0.19177 0.06495 113 3PX 0.04303 0.04307 -0.07459 -0.01231 -0.01944 114 3PY 0.00000 -0.14038 0.14038 -0.00763 0.03029 115 3PZ -0.04303 0.07459 -0.04307 -0.01231 0.04007 116 16 H 1S -0.05043 0.05043 0.00000 0.15677 -0.05621 117 2S -0.21791 0.21791 0.00000 0.19177 0.06495 118 3PX 0.07459 -0.04307 -0.04303 -0.01231 -0.01944 119 3PY -0.04307 0.07459 -0.04303 0.01231 -0.04007 120 3PZ 0.14038 -0.14038 0.00000 0.00763 -0.03029 121 17 N 1S 0.00000 0.00000 0.00000 -0.15027 0.00000 122 2S 0.00000 0.00000 0.00000 -2.38187 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.19222 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 7.08139 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.43535 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 4XX 0.00000 0.00000 0.00000 -0.22783 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.22783 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.22783 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.53532 76 77 78 79 80 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.61881 1.61881 1.63902 1.63902 1.69272 1 1 C 1S -0.00023 -0.00023 0.00000 0.00000 0.01081 2 2S -0.28455 -0.28455 0.00000 0.00000 -0.12547 3 2PX 0.06877 0.06877 -0.03374 0.01456 0.14895 4 2PY 0.09779 0.06877 0.00426 -0.03650 0.14895 5 2PZ 0.06877 0.09779 0.02948 0.02194 0.09140 6 3S 0.59386 0.59386 0.00000 0.00000 -0.76432 7 3PX -0.22404 -0.22404 -0.08788 0.03793 0.30031 8 3PY -0.23491 -0.22404 0.01110 -0.09507 0.30031 9 3PZ -0.22404 -0.23491 0.07678 0.05714 -0.38837 10 4XX 0.06159 0.06159 0.13067 -0.05639 -0.14261 11 4YY -0.09623 0.06159 -0.01650 0.14136 -0.14261 12 4ZZ 0.06159 -0.09623 -0.11417 -0.08497 0.31998 13 4XY 0.14788 0.17730 -0.09268 -0.06897 0.14835 14 4XZ 0.17730 0.14788 -0.01339 0.11475 0.00939 15 4YZ 0.14788 0.14788 0.10607 -0.04578 0.00939 16 2 H 1S 0.05621 0.05621 -0.18849 0.08134 0.14473 17 2S -0.06495 -0.06495 0.09371 -0.04044 0.15913 18 3PX -0.03029 -0.03029 -0.14811 0.06392 0.03458 19 3PY -0.01944 0.04007 -0.10407 0.06744 -0.00142 20 3PZ 0.04007 -0.01944 -0.12046 0.02946 0.11766 21 3 H 1S 0.04363 0.05621 0.02380 -0.20391 0.14473 22 2S -0.06273 -0.06495 -0.01183 0.10137 0.15913 23 3PX 0.11435 0.04007 0.03472 -0.11905 -0.00142 24 3PY 0.13026 -0.03029 0.01870 -0.16023 0.03458 25 3PZ 0.11435 -0.01944 -0.00637 -0.12384 0.11766 26 4 H 1S 0.05621 0.04363 0.16469 0.12257 -0.14376 27 2S -0.06495 -0.06273 -0.08187 -0.06093 -0.05473 28 3PX 0.04007 0.11435 0.11044 0.05641 -0.07000 29 3PY -0.01944 0.11435 0.08574 0.08959 -0.07000 30 3PZ -0.03029 0.13026 0.12941 0.09631 -0.09994 31 5 C 1S 0.00023 -0.00023 0.00000 0.00000 0.01081 32 2S 0.28455 -0.28455 0.00000 0.00000 -0.12547 33 2PX 0.06877 -0.06877 0.03374 -0.01456 -0.14895 34 2PY 0.09779 -0.06877 -0.00426 0.03650 -0.14895 35 2PZ -0.06877 0.09779 0.02948 0.02194 0.09140 36 3S -0.59386 0.59386 0.00000 0.00000 -0.76432 37 3PX -0.22404 0.22404 0.08788 -0.03793 -0.30031 38 3PY -0.23491 0.22404 -0.01110 0.09507 -0.30031 39 3PZ 0.22404 -0.23491 0.07678 0.05714 -0.38837 40 4XX -0.06159 0.06159 0.13067 -0.05639 -0.14261 41 4YY 0.09623 0.06159 -0.01650 0.14136 -0.14261 42 4ZZ -0.06159 -0.09623 -0.11417 -0.08497 0.31998 43 4XY -0.14788 0.17730 -0.09268 -0.06897 0.14835 44 4XZ 0.17730 -0.14788 0.01339 -0.11475 -0.00939 45 4YZ 0.14788 -0.14788 -0.10607 0.04578 -0.00939 46 6 H 1S -0.04363 0.05621 0.02380 -0.20391 0.14473 47 2S 0.06273 -0.06495 -0.01183 0.10137 0.15913 48 3PX 0.11435 -0.04007 -0.03472 0.11905 0.00142 49 3PY 0.13026 0.03029 -0.01870 0.16023 -0.03458 50 3PZ -0.11435 -0.01944 -0.00637 -0.12384 0.11766 51 7 H 1S -0.05621 0.04363 0.16469 0.12257 -0.14376 52 2S 0.06495 -0.06273 -0.08187 -0.06093 -0.05473 53 3PX 0.04007 -0.11435 -0.11044 -0.05641 0.07000 54 3PY -0.01944 -0.11435 -0.08574 -0.08959 0.07000 55 3PZ 0.03029 0.13026 0.12941 0.09631 -0.09994 56 8 H 1S -0.05621 0.05621 -0.18849 0.08134 0.14473 57 2S 0.06495 -0.06495 0.09371 -0.04044 0.15913 58 3PX -0.03029 0.03029 0.14811 -0.06392 -0.03458 59 3PY -0.01944 -0.04007 0.10407 -0.06744 0.00142 60 3PZ -0.04007 -0.01944 -0.12046 0.02946 0.11766 61 9 C 1S 0.00023 0.00023 0.00000 0.00000 -0.01081 62 2S 0.28455 0.28455 0.00000 0.00000 0.12547 63 2PX -0.06877 -0.06877 -0.03374 0.01456 -0.14895 64 2PY 0.09779 0.06877 -0.00426 0.03650 0.14895 65 2PZ 0.06877 0.09779 -0.02948 -0.02194 0.09140 66 3S -0.59386 -0.59386 0.00000 0.00000 0.76432 67 3PX 0.22404 0.22404 -0.08788 0.03793 -0.30031 68 3PY -0.23491 -0.22404 -0.01110 0.09507 0.30031 69 3PZ -0.22404 -0.23491 -0.07678 -0.05714 -0.38837 70 4XX -0.06159 -0.06159 0.13067 -0.05639 0.14261 71 4YY 0.09623 -0.06159 -0.01650 0.14136 0.14261 72 4ZZ -0.06159 0.09623 -0.11417 -0.08497 -0.31998 73 4XY 0.14788 0.17730 0.09268 0.06897 0.14835 74 4XZ 0.17730 0.14788 0.01339 -0.11475 0.00939 75 4YZ -0.14788 -0.14788 0.10607 -0.04578 -0.00939 76 10 H 1S -0.05621 -0.05621 -0.18849 0.08134 -0.14473 77 2S 0.06495 0.06495 0.09371 -0.04044 -0.15913 78 3PX 0.03029 0.03029 -0.14811 0.06392 -0.03458 79 3PY -0.01944 0.04007 0.10407 -0.06744 -0.00142 80 3PZ 0.04007 -0.01944 0.12046 -0.02946 0.11766 81 11 H 1S -0.04363 -0.05621 0.02380 -0.20391 -0.14473 82 2S 0.06273 0.06495 -0.01183 0.10137 -0.15913 83 3PX -0.11435 -0.04007 0.03472 -0.11905 0.00142 84 3PY 0.13026 -0.03029 -0.01870 0.16023 0.03458 85 3PZ 0.11435 -0.01944 0.00637 0.12384 0.11766 86 12 H 1S -0.05621 -0.04363 0.16469 0.12257 0.14376 87 2S 0.06495 0.06273 -0.08187 -0.06093 0.05473 88 3PX -0.04007 -0.11435 0.11044 0.05641 0.07000 89 3PY -0.01944 0.11435 -0.08574 -0.08959 -0.07000 90 3PZ -0.03029 0.13026 -0.12941 -0.09631 -0.09994 91 13 C 1S -0.00023 0.00023 0.00000 0.00000 -0.01081 92 2S -0.28455 0.28455 0.00000 0.00000 0.12547 93 2PX -0.06877 0.06877 0.03374 -0.01456 0.14895 94 2PY 0.09779 -0.06877 0.00426 -0.03650 -0.14895 95 2PZ -0.06877 0.09779 -0.02948 -0.02194 0.09140 96 3S 0.59386 -0.59386 0.00000 0.00000 0.76432 97 3PX 0.22404 -0.22404 0.08788 -0.03793 0.30031 98 3PY -0.23491 0.22404 0.01110 -0.09507 -0.30031 99 3PZ 0.22404 -0.23491 -0.07678 -0.05714 -0.38837 100 4XX 0.06159 -0.06159 0.13067 -0.05639 0.14261 101 4YY -0.09623 -0.06159 -0.01650 0.14136 0.14261 102 4ZZ 0.06159 0.09623 -0.11417 -0.08497 -0.31998 103 4XY -0.14788 0.17730 0.09268 0.06897 0.14835 104 4XZ 0.17730 -0.14788 -0.01339 0.11475 -0.00939 105 4YZ -0.14788 0.14788 -0.10607 0.04578 0.00939 106 14 H 1S 0.05621 -0.05621 -0.18849 0.08134 -0.14473 107 2S -0.06495 0.06495 0.09371 -0.04044 -0.15913 108 3PX 0.03029 -0.03029 0.14811 -0.06392 0.03458 109 3PY -0.01944 -0.04007 -0.10407 0.06744 0.00142 110 3PZ -0.04007 -0.01944 0.12046 -0.02946 0.11766 111 15 H 1S 0.04363 -0.05621 0.02380 -0.20391 -0.14473 112 2S -0.06273 0.06495 -0.01183 0.10137 -0.15913 113 3PX -0.11435 0.04007 -0.03472 0.11905 -0.00142 114 3PY 0.13026 0.03029 0.01870 -0.16023 -0.03458 115 3PZ -0.11435 -0.01944 0.00637 0.12384 0.11766 116 16 H 1S 0.05621 -0.04363 0.16469 0.12257 0.14376 117 2S -0.06495 0.06273 -0.08187 -0.06093 0.05473 118 3PX -0.04007 0.11435 -0.11044 -0.05641 -0.07000 119 3PY -0.01944 -0.11435 0.08574 0.08959 0.07000 120 3PZ 0.03029 0.13026 -0.12941 -0.09631 -0.09994 121 17 N 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 -0.19222 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 -0.19222 0.00000 0.00000 -0.58761 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 -0.43535 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 -0.43535 0.00000 0.00000 2.28057 130 4XX 0.00000 0.00000 0.61186 -0.26405 0.00000 131 4YY 0.00000 0.00000 -0.07726 0.66191 0.00000 132 4ZZ 0.00000 0.00000 -0.53460 -0.39786 0.00000 133 4XY 0.00000 0.53532 0.00000 0.00000 0.13427 134 4XZ 0.53532 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 1.69272 1.69272 1.82226 1.82226 1.82226 1 1 C 1S 0.01081 0.01081 0.00000 0.00000 0.00000 2 2S -0.12547 -0.12547 0.00000 0.00000 0.00000 3 2PX 0.14895 0.09140 0.00000 0.03934 0.03934 4 2PY 0.09140 0.14895 0.03934 -0.03934 0.00000 5 2PZ 0.14895 0.14895 -0.03934 0.00000 -0.03934 6 3S -0.76432 -0.76432 0.00000 0.00000 0.00000 7 3PX 0.30031 -0.38837 0.00000 -0.20883 -0.20883 8 3PY -0.38837 0.30031 -0.20883 0.20883 0.00000 9 3PZ 0.30031 0.30031 0.20883 0.00000 0.20883 10 4XX -0.14261 0.31998 0.00000 0.02542 0.02542 11 4YY 0.31998 -0.14261 0.02542 -0.02542 0.00000 12 4ZZ -0.14261 -0.14261 -0.02542 0.00000 -0.02542 13 4XY 0.00939 0.00939 -0.11332 0.00000 -0.11332 14 4XZ 0.14835 0.00939 0.11332 -0.11332 0.00000 15 4YZ 0.00939 0.14835 0.00000 0.11332 0.11332 16 2 H 1S 0.14473 -0.14376 0.00000 -0.12254 -0.12254 17 2S 0.15913 -0.05473 0.00000 -0.06861 -0.06861 18 3PX 0.03458 -0.09994 0.00000 0.06277 0.06277 19 3PY 0.11766 -0.07000 0.22336 0.13565 -0.18763 20 3PZ -0.00142 -0.07000 -0.22336 -0.18763 0.13565 21 3 H 1S -0.14376 0.14473 -0.12254 0.12254 0.00000 22 2S -0.05473 0.15913 -0.06861 0.06861 0.00000 23 3PX -0.07000 0.11766 -0.18763 -0.13565 0.22336 24 3PY -0.09994 0.03458 0.06277 -0.06277 0.00000 25 3PZ -0.07000 -0.00142 0.13565 0.18763 -0.22336 26 4 H 1S 0.14473 0.14473 0.12254 0.00000 0.12254 27 2S 0.15913 0.15913 0.06861 0.00000 0.06861 28 3PX -0.00142 0.11766 0.18763 0.22336 -0.13565 29 3PY 0.11766 -0.00142 -0.13565 -0.22336 0.18763 30 3PZ 0.03458 0.03458 -0.06277 0.00000 -0.06277 31 5 C 1S -0.01081 -0.01081 0.00000 0.00000 0.00000 32 2S 0.12547 0.12547 0.00000 0.00000 0.00000 33 2PX 0.14895 0.09140 0.00000 -0.03934 0.03934 34 2PY 0.09140 0.14895 0.03934 0.03934 0.00000 35 2PZ -0.14895 -0.14895 0.03934 0.00000 0.03934 36 3S 0.76432 0.76432 0.00000 0.00000 0.00000 37 3PX 0.30031 -0.38837 0.00000 0.20883 -0.20883 38 3PY -0.38837 0.30031 -0.20883 -0.20883 0.00000 39 3PZ -0.30031 -0.30031 -0.20883 0.00000 -0.20883 40 4XX 0.14261 -0.31998 0.00000 0.02542 -0.02542 41 4YY -0.31998 0.14261 -0.02542 -0.02542 0.00000 42 4ZZ 0.14261 0.14261 0.02542 0.00000 0.02542 43 4XY -0.00939 -0.00939 0.11332 0.00000 0.11332 44 4XZ 0.14835 0.00939 0.11332 0.11332 0.00000 45 4YZ 0.00939 0.14835 0.00000 -0.11332 0.11332 46 6 H 1S 0.14376 -0.14473 0.12254 0.12254 0.00000 47 2S 0.05473 -0.15913 0.06861 0.06861 0.00000 48 3PX -0.07000 0.11766 -0.18763 0.13565 0.22336 49 3PY -0.09994 0.03458 0.06277 0.06277 0.00000 50 3PZ 0.07000 0.00142 -0.13565 0.18763 0.22336 51 7 H 1S -0.14473 -0.14473 -0.12254 0.00000 -0.12254 52 2S -0.15913 -0.15913 -0.06861 0.00000 -0.06861 53 3PX -0.00142 0.11766 0.18763 -0.22336 -0.13565 54 3PY 0.11766 -0.00142 -0.13565 0.22336 0.18763 55 3PZ -0.03458 -0.03458 0.06277 0.00000 0.06277 56 8 H 1S -0.14473 0.14376 0.00000 -0.12254 0.12254 57 2S -0.15913 0.05473 0.00000 -0.06861 0.06861 58 3PX 0.03458 -0.09994 0.00000 -0.06277 0.06277 59 3PY 0.11766 -0.07000 0.22336 -0.13565 -0.18763 60 3PZ 0.00142 0.07000 0.22336 -0.18763 -0.13565 61 9 C 1S -0.01081 0.01081 0.00000 0.00000 0.00000 62 2S 0.12547 -0.12547 0.00000 0.00000 0.00000 63 2PX -0.14895 0.09140 0.00000 -0.03934 -0.03934 64 2PY 0.09140 -0.14895 -0.03934 -0.03934 0.00000 65 2PZ 0.14895 -0.14895 0.03934 0.00000 -0.03934 66 3S 0.76432 -0.76432 0.00000 0.00000 0.00000 67 3PX -0.30031 -0.38837 0.00000 0.20883 0.20883 68 3PY -0.38837 -0.30031 0.20883 0.20883 0.00000 69 3PZ 0.30031 -0.30031 -0.20883 0.00000 0.20883 70 4XX 0.14261 0.31998 0.00000 -0.02542 -0.02542 71 4YY -0.31998 -0.14261 0.02542 0.02542 0.00000 72 4ZZ 0.14261 -0.14261 -0.02542 0.00000 0.02542 73 4XY 0.00939 -0.00939 0.11332 0.00000 -0.11332 74 4XZ 0.14835 -0.00939 -0.11332 -0.11332 0.00000 75 4YZ -0.00939 0.14835 0.00000 -0.11332 -0.11332 76 10 H 1S -0.14473 -0.14376 0.00000 0.12254 0.12254 77 2S -0.15913 -0.05473 0.00000 0.06861 0.06861 78 3PX -0.03458 -0.09994 0.00000 -0.06277 -0.06277 79 3PY 0.11766 0.07000 -0.22336 0.13565 -0.18763 80 3PZ -0.00142 0.07000 0.22336 -0.18763 0.13565 81 11 H 1S 0.14376 0.14473 -0.12254 -0.12254 0.00000 82 2S 0.05473 0.15913 -0.06861 -0.06861 0.00000 83 3PX 0.07000 0.11766 -0.18763 0.13565 -0.22336 84 3PY -0.09994 -0.03458 -0.06277 -0.06277 0.00000 85 3PZ -0.07000 0.00142 -0.13565 0.18763 -0.22336 86 12 H 1S -0.14473 0.14473 0.12254 0.00000 -0.12254 87 2S -0.15913 0.15913 0.06861 0.00000 -0.06861 88 3PX 0.00142 0.11766 0.18763 -0.22336 0.13565 89 3PY 0.11766 0.00142 0.13565 -0.22336 0.18763 90 3PZ 0.03458 -0.03458 0.06277 0.00000 -0.06277 91 13 C 1S 0.01081 -0.01081 0.00000 0.00000 0.00000 92 2S -0.12547 0.12547 0.00000 0.00000 0.00000 93 2PX -0.14895 0.09140 0.00000 0.03934 -0.03934 94 2PY 0.09140 -0.14895 -0.03934 0.03934 0.00000 95 2PZ -0.14895 0.14895 -0.03934 0.00000 0.03934 96 3S -0.76432 0.76432 0.00000 0.00000 0.00000 97 3PX -0.30031 -0.38837 0.00000 -0.20883 0.20883 98 3PY -0.38837 -0.30031 0.20883 -0.20883 0.00000 99 3PZ -0.30031 0.30031 0.20883 0.00000 -0.20883 100 4XX -0.14261 -0.31998 0.00000 -0.02542 0.02542 101 4YY 0.31998 0.14261 -0.02542 0.02542 0.00000 102 4ZZ -0.14261 0.14261 0.02542 0.00000 -0.02542 103 4XY -0.00939 0.00939 -0.11332 0.00000 0.11332 104 4XZ 0.14835 -0.00939 -0.11332 0.11332 0.00000 105 4YZ -0.00939 0.14835 0.00000 0.11332 -0.11332 106 14 H 1S 0.14473 0.14376 0.00000 0.12254 -0.12254 107 2S 0.15913 0.05473 0.00000 0.06861 -0.06861 108 3PX -0.03458 -0.09994 0.00000 0.06277 -0.06277 109 3PY 0.11766 0.07000 -0.22336 -0.13565 -0.18763 110 3PZ 0.00142 -0.07000 -0.22336 -0.18763 -0.13565 111 15 H 1S -0.14376 -0.14473 0.12254 -0.12254 0.00000 112 2S -0.05473 -0.15913 0.06861 -0.06861 0.00000 113 3PX 0.07000 0.11766 -0.18763 -0.13565 -0.22336 114 3PY -0.09994 -0.03458 -0.06277 0.06277 0.00000 115 3PZ 0.07000 -0.00142 0.13565 0.18763 0.22336 116 16 H 1S 0.14473 -0.14473 -0.12254 0.00000 0.12254 117 2S 0.15913 -0.15913 -0.06861 0.00000 0.06861 118 3PX 0.00142 0.11766 0.18763 0.22336 0.13565 119 3PY 0.11766 0.00142 0.13565 0.22336 0.18763 120 3PZ -0.03458 0.03458 -0.06277 0.00000 0.06277 121 17 N 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 -0.58761 0.00000 0.00000 0.00000 124 2PY -0.58761 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 2.28057 0.00000 0.00000 0.00000 128 3PY 2.28057 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.13427 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.13427 0.00000 0.00000 0.00000 86 87 88 89 90 (A2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.83660 1.86855 1.86855 1.86855 1.90598 1 1 C 1S 0.00000 0.01500 0.01500 0.01500 0.01771 2 2S 0.00000 -0.01686 -0.01686 -0.01686 0.04364 3 2PX 0.00000 0.07097 -0.05171 0.07097 0.07741 4 2PY 0.00000 -0.05171 0.07097 0.07097 0.07741 5 2PZ 0.00000 0.07097 0.07097 -0.05171 0.07741 6 3S 0.00000 -0.28298 -0.28298 -0.28298 -0.97642 7 3PX 0.00000 -0.02949 0.24720 -0.02949 0.37582 8 3PY 0.00000 0.24720 -0.02949 -0.02949 0.37582 9 3PZ 0.00000 -0.02949 -0.02949 0.24720 0.37582 10 4XX 0.00000 -0.02141 0.11294 -0.02141 -0.01857 11 4YY 0.00000 0.11294 -0.02141 -0.02141 -0.01857 12 4ZZ 0.00000 -0.02141 -0.02141 0.11294 -0.01857 13 4XY 0.00000 0.18685 0.18685 -0.22289 -0.27731 14 4XZ 0.00000 -0.22289 0.18685 0.18685 -0.27731 15 4YZ 0.00000 0.18685 -0.22289 0.18685 -0.27731 16 2 H 1S 0.00000 -0.08562 0.29834 -0.08562 -0.04245 17 2S 0.00000 -0.01636 -0.03123 -0.01636 0.09720 18 3PX 0.00000 0.08941 -0.22248 0.08941 -0.05747 19 3PY 0.20555 -0.07154 0.03660 0.04261 -0.08700 20 3PZ -0.20555 0.04261 0.03660 -0.07154 -0.08700 21 3 H 1S 0.00000 0.29834 -0.08562 -0.08562 -0.04245 22 2S 0.00000 -0.03123 -0.01636 -0.01636 0.09720 23 3PX -0.20555 0.03660 -0.07154 0.04261 -0.08700 24 3PY 0.00000 -0.22248 0.08941 0.08941 -0.05747 25 3PZ 0.20555 0.03660 0.04261 -0.07154 -0.08700 26 4 H 1S 0.00000 -0.08562 -0.08562 0.29834 -0.04245 27 2S 0.00000 -0.01636 -0.01636 -0.03123 0.09720 28 3PX 0.20555 0.04261 -0.07154 0.03660 -0.08700 29 3PY -0.20555 -0.07154 0.04261 0.03660 -0.08700 30 3PZ 0.00000 0.08941 0.08941 -0.22248 -0.05747 31 5 C 1S 0.00000 -0.01500 -0.01500 0.01500 0.01771 32 2S 0.00000 0.01686 0.01686 -0.01686 0.04364 33 2PX 0.00000 0.07097 -0.05171 -0.07097 -0.07741 34 2PY 0.00000 -0.05171 0.07097 -0.07097 -0.07741 35 2PZ 0.00000 -0.07097 -0.07097 -0.05171 0.07741 36 3S 0.00000 0.28298 0.28298 -0.28298 -0.97642 37 3PX 0.00000 -0.02949 0.24720 0.02949 -0.37582 38 3PY 0.00000 0.24720 -0.02949 0.02949 -0.37582 39 3PZ 0.00000 0.02949 0.02949 0.24720 0.37582 40 4XX 0.00000 0.02141 -0.11294 -0.02141 -0.01857 41 4YY 0.00000 -0.11294 0.02141 -0.02141 -0.01857 42 4ZZ 0.00000 0.02141 0.02141 0.11294 -0.01857 43 4XY 0.00000 -0.18685 -0.18685 -0.22289 -0.27731 44 4XZ 0.00000 -0.22289 0.18685 -0.18685 0.27731 45 4YZ 0.00000 0.18685 -0.22289 -0.18685 0.27731 46 6 H 1S 0.00000 -0.29834 0.08562 -0.08562 -0.04245 47 2S 0.00000 0.03123 0.01636 -0.01636 0.09720 48 3PX 0.20555 0.03660 -0.07154 -0.04261 0.08700 49 3PY 0.00000 -0.22248 0.08941 -0.08941 0.05747 50 3PZ 0.20555 -0.03660 -0.04261 -0.07154 -0.08700 51 7 H 1S 0.00000 0.08562 0.08562 0.29834 -0.04245 52 2S 0.00000 0.01636 0.01636 -0.03123 0.09720 53 3PX -0.20555 0.04261 -0.07154 -0.03660 0.08700 54 3PY 0.20555 -0.07154 0.04261 -0.03660 0.08700 55 3PZ 0.00000 -0.08941 -0.08941 -0.22248 -0.05747 56 8 H 1S 0.00000 0.08562 -0.29834 -0.08562 -0.04245 57 2S 0.00000 0.01636 0.03123 -0.01636 0.09720 58 3PX 0.00000 0.08941 -0.22248 -0.08941 0.05747 59 3PY -0.20555 -0.07154 0.03660 -0.04261 0.08700 60 3PZ -0.20555 -0.04261 -0.03660 -0.07154 -0.08700 61 9 C 1S 0.00000 -0.01500 0.01500 -0.01500 0.01771 62 2S 0.00000 0.01686 -0.01686 0.01686 0.04364 63 2PX 0.00000 -0.07097 -0.05171 -0.07097 0.07741 64 2PY 0.00000 -0.05171 -0.07097 0.07097 -0.07741 65 2PZ 0.00000 0.07097 -0.07097 -0.05171 -0.07741 66 3S 0.00000 0.28298 -0.28298 0.28298 -0.97642 67 3PX 0.00000 0.02949 0.24720 0.02949 0.37582 68 3PY 0.00000 0.24720 0.02949 -0.02949 -0.37582 69 3PZ 0.00000 -0.02949 0.02949 0.24720 -0.37582 70 4XX 0.00000 0.02141 0.11294 0.02141 -0.01857 71 4YY 0.00000 -0.11294 -0.02141 0.02141 -0.01857 72 4ZZ 0.00000 0.02141 -0.02141 -0.11294 -0.01857 73 4XY 0.00000 0.18685 -0.18685 -0.22289 0.27731 74 4XZ 0.00000 -0.22289 -0.18685 0.18685 0.27731 75 4YZ 0.00000 -0.18685 -0.22289 -0.18685 -0.27731 76 10 H 1S 0.00000 0.08562 0.29834 0.08562 -0.04245 77 2S 0.00000 0.01636 -0.03123 0.01636 0.09720 78 3PX 0.00000 -0.08941 -0.22248 -0.08941 -0.05747 79 3PY -0.20555 -0.07154 -0.03660 0.04261 0.08700 80 3PZ 0.20555 0.04261 -0.03660 -0.07154 0.08700 81 11 H 1S 0.00000 -0.29834 -0.08562 0.08562 -0.04245 82 2S 0.00000 0.03123 -0.01636 0.01636 0.09720 83 3PX -0.20555 -0.03660 -0.07154 -0.04261 -0.08700 84 3PY 0.00000 -0.22248 -0.08941 0.08941 0.05747 85 3PZ -0.20555 0.03660 -0.04261 -0.07154 0.08700 86 12 H 1S 0.00000 0.08562 -0.08562 -0.29834 -0.04245 87 2S 0.00000 0.01636 -0.01636 0.03123 0.09720 88 3PX 0.20555 -0.04261 -0.07154 -0.03660 -0.08700 89 3PY 0.20555 -0.07154 -0.04261 0.03660 0.08700 90 3PZ 0.00000 0.08941 -0.08941 -0.22248 0.05747 91 13 C 1S 0.00000 0.01500 -0.01500 -0.01500 0.01771 92 2S 0.00000 -0.01686 0.01686 0.01686 0.04364 93 2PX 0.00000 -0.07097 -0.05171 0.07097 -0.07741 94 2PY 0.00000 -0.05171 -0.07097 -0.07097 0.07741 95 2PZ 0.00000 -0.07097 0.07097 -0.05171 -0.07741 96 3S 0.00000 -0.28298 0.28298 0.28298 -0.97642 97 3PX 0.00000 0.02949 0.24720 -0.02949 -0.37582 98 3PY 0.00000 0.24720 0.02949 0.02949 0.37582 99 3PZ 0.00000 0.02949 -0.02949 0.24720 -0.37582 100 4XX 0.00000 -0.02141 -0.11294 0.02141 -0.01857 101 4YY 0.00000 0.11294 0.02141 0.02141 -0.01857 102 4ZZ 0.00000 -0.02141 0.02141 -0.11294 -0.01857 103 4XY 0.00000 -0.18685 0.18685 -0.22289 0.27731 104 4XZ 0.00000 -0.22289 -0.18685 -0.18685 -0.27731 105 4YZ 0.00000 -0.18685 -0.22289 0.18685 0.27731 106 14 H 1S 0.00000 -0.08562 -0.29834 0.08562 -0.04245 107 2S 0.00000 -0.01636 0.03123 0.01636 0.09720 108 3PX 0.00000 -0.08941 -0.22248 0.08941 0.05747 109 3PY 0.20555 -0.07154 -0.03660 -0.04261 -0.08700 110 3PZ 0.20555 -0.04261 0.03660 -0.07154 0.08700 111 15 H 1S 0.00000 0.29834 0.08562 0.08562 -0.04245 112 2S 0.00000 -0.03123 0.01636 0.01636 0.09720 113 3PX 0.20555 -0.03660 -0.07154 0.04261 0.08700 114 3PY 0.00000 -0.22248 -0.08941 -0.08941 -0.05747 115 3PZ -0.20555 -0.03660 0.04261 -0.07154 0.08700 116 16 H 1S 0.00000 -0.08562 0.08562 -0.29834 -0.04245 117 2S 0.00000 -0.01636 0.01636 0.03123 0.09720 118 3PX -0.20555 -0.04261 -0.07154 0.03660 0.08700 119 3PY -0.20555 -0.07154 -0.04261 -0.03660 -0.08700 120 3PZ 0.00000 -0.08941 0.08941 -0.22248 0.05747 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 -0.20263 122 2S 0.00000 0.00000 0.00000 0.00000 -0.43605 123 2PX 0.00000 0.00000 -0.16968 0.00000 0.00000 124 2PY 0.00000 -0.16968 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.16968 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 4.27715 127 3PX 0.00000 0.00000 0.51170 0.00000 0.00000 128 3PY 0.00000 0.51170 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.51170 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.23387 131 4YY 0.00000 0.00000 0.00000 0.00000 -0.23387 132 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.23387 133 4XY 0.00000 0.00000 0.00000 0.01260 0.00000 134 4XZ 0.00000 0.01260 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.01260 0.00000 0.00000 91 92 93 94 95 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 1.91321 1.91321 1.91321 1.92363 1.92363 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.08107 -0.08107 0.00000 0.08087 -0.02358 4 2PY 0.08107 0.00000 -0.08107 -0.02002 0.08182 5 2PZ 0.00000 0.08107 0.08107 -0.06085 -0.05825 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.41579 0.41579 0.00000 -0.23392 0.06820 8 3PY -0.41579 0.00000 0.41579 0.05790 -0.23668 9 3PZ 0.00000 -0.41579 -0.41579 0.17602 0.16849 10 4XX -0.06987 -0.06987 0.00000 0.06225 -0.01815 11 4YY 0.06987 0.00000 -0.06987 -0.01541 0.06298 12 4ZZ 0.00000 0.06987 0.06987 -0.04684 -0.04483 13 4XY 0.00000 0.21444 0.21444 -0.15517 -0.14853 14 4XZ 0.21444 0.00000 -0.21444 -0.05104 0.20865 15 4YZ -0.21444 -0.21444 0.00000 0.20622 -0.06012 16 2 H 1S 0.29298 0.29298 0.00000 -0.21339 0.06221 17 2S 0.03579 0.03579 0.00000 -0.00559 0.00163 18 3PX -0.12254 -0.12254 0.00000 0.25393 -0.07403 19 3PY 0.18179 -0.08635 0.01721 0.02734 0.11518 20 3PZ -0.08635 0.18179 -0.01721 -0.03884 -0.11183 21 3 H 1S -0.29298 0.00000 0.29298 0.05282 -0.21591 22 2S -0.03579 0.00000 0.03579 0.00138 -0.00565 23 3PX -0.18179 0.01721 -0.08635 0.11627 0.02228 24 3PY 0.12254 0.00000 -0.12254 -0.06286 0.25693 25 3PZ 0.08635 -0.01721 0.18179 -0.11342 -0.03391 26 4 H 1S 0.00000 -0.29298 -0.29298 0.16057 0.15370 27 2S 0.00000 -0.03579 -0.03579 0.00420 0.00402 28 3PX 0.01721 -0.18179 0.08635 0.08608 -0.08127 29 3PY -0.01721 0.08635 -0.18179 -0.07743 0.08955 30 3PZ 0.00000 0.12254 0.12254 -0.19108 -0.18290 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 0.08107 -0.08107 0.00000 -0.08087 0.02358 34 2PY -0.08107 0.00000 -0.08107 0.02002 -0.08182 35 2PZ 0.00000 -0.08107 -0.08107 -0.06085 -0.05825 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX -0.41579 0.41579 0.00000 0.23392 -0.06820 38 3PY 0.41579 0.00000 0.41579 -0.05790 0.23668 39 3PZ 0.00000 0.41579 0.41579 0.17602 0.16849 40 4XX -0.06987 0.06987 0.00000 0.06225 -0.01815 41 4YY 0.06987 0.00000 0.06987 -0.01541 0.06298 42 4ZZ 0.00000 -0.06987 -0.06987 -0.04684 -0.04483 43 4XY 0.00000 -0.21444 -0.21444 -0.15517 -0.14853 44 4XZ -0.21444 0.00000 -0.21444 0.05104 -0.20865 45 4YZ 0.21444 -0.21444 0.00000 -0.20622 0.06012 46 6 H 1S -0.29298 0.00000 -0.29298 0.05282 -0.21591 47 2S -0.03579 0.00000 -0.03579 0.00138 -0.00565 48 3PX 0.18179 0.01721 -0.08635 -0.11627 -0.02228 49 3PY -0.12254 0.00000 -0.12254 0.06286 -0.25693 50 3PZ 0.08635 0.01721 -0.18179 -0.11342 -0.03391 51 7 H 1S 0.00000 0.29298 0.29298 0.16057 0.15370 52 2S 0.00000 0.03579 0.03579 0.00420 0.00402 53 3PX -0.01721 -0.18179 0.08635 -0.08608 0.08127 54 3PY 0.01721 0.08635 -0.18179 0.07743 -0.08955 55 3PZ 0.00000 -0.12254 -0.12254 -0.19108 -0.18290 56 8 H 1S 0.29298 -0.29298 0.00000 -0.21339 0.06221 57 2S 0.03579 -0.03579 0.00000 -0.00559 0.00163 58 3PX 0.12254 -0.12254 0.00000 -0.25393 0.07403 59 3PY -0.18179 -0.08635 0.01721 -0.02734 -0.11518 60 3PZ -0.08635 -0.18179 0.01721 -0.03884 -0.11183 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 0.08107 0.08107 0.00000 0.08087 -0.02358 64 2PY 0.08107 0.00000 0.08107 0.02002 -0.08182 65 2PZ 0.00000 0.08107 -0.08107 0.06085 0.05825 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX -0.41579 -0.41579 0.00000 -0.23392 0.06820 68 3PY -0.41579 0.00000 -0.41579 -0.05790 0.23668 69 3PZ 0.00000 -0.41579 0.41579 -0.17602 -0.16849 70 4XX 0.06987 0.06987 0.00000 0.06225 -0.01815 71 4YY -0.06987 0.00000 -0.06987 -0.01541 0.06298 72 4ZZ 0.00000 -0.06987 0.06987 -0.04684 -0.04483 73 4XY 0.00000 0.21444 -0.21444 0.15517 0.14853 74 4XZ 0.21444 0.00000 0.21444 0.05104 -0.20865 75 4YZ 0.21444 0.21444 0.00000 0.20622 -0.06012 76 10 H 1S -0.29298 -0.29298 0.00000 -0.21339 0.06221 77 2S -0.03579 -0.03579 0.00000 -0.00559 0.00163 78 3PX 0.12254 0.12254 0.00000 0.25393 -0.07403 79 3PY 0.18179 -0.08635 -0.01721 -0.02734 -0.11518 80 3PZ -0.08635 0.18179 0.01721 0.03884 0.11183 81 11 H 1S 0.29298 0.00000 0.29298 0.05282 -0.21591 82 2S 0.03579 0.00000 0.03579 0.00138 -0.00565 83 3PX 0.18179 -0.01721 -0.08635 0.11627 0.02228 84 3PY 0.12254 0.00000 0.12254 0.06286 -0.25693 85 3PZ 0.08635 -0.01721 -0.18179 0.11342 0.03391 86 12 H 1S 0.00000 0.29298 -0.29298 0.16057 0.15370 87 2S 0.00000 0.03579 -0.03579 0.00420 0.00402 88 3PX -0.01721 0.18179 0.08635 0.08608 -0.08127 89 3PY -0.01721 0.08635 0.18179 0.07743 -0.08955 90 3PZ 0.00000 0.12254 -0.12254 0.19108 0.18290 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 -0.08107 0.08107 0.00000 -0.08087 0.02358 94 2PY -0.08107 0.00000 0.08107 -0.02002 0.08182 95 2PZ 0.00000 -0.08107 0.08107 0.06085 0.05825 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.41579 -0.41579 0.00000 0.23392 -0.06820 98 3PY 0.41579 0.00000 -0.41579 0.05790 -0.23668 99 3PZ 0.00000 0.41579 -0.41579 -0.17602 -0.16849 100 4XX 0.06987 -0.06987 0.00000 0.06225 -0.01815 101 4YY -0.06987 0.00000 0.06987 -0.01541 0.06298 102 4ZZ 0.00000 0.06987 -0.06987 -0.04684 -0.04483 103 4XY 0.00000 -0.21444 0.21444 0.15517 0.14853 104 4XZ -0.21444 0.00000 0.21444 -0.05104 0.20865 105 4YZ -0.21444 0.21444 0.00000 -0.20622 0.06012 106 14 H 1S -0.29298 0.29298 0.00000 -0.21339 0.06221 107 2S -0.03579 0.03579 0.00000 -0.00559 0.00163 108 3PX -0.12254 0.12254 0.00000 -0.25393 0.07403 109 3PY -0.18179 -0.08635 -0.01721 0.02734 0.11518 110 3PZ -0.08635 -0.18179 -0.01721 0.03884 0.11183 111 15 H 1S 0.29298 0.00000 -0.29298 0.05282 -0.21591 112 2S 0.03579 0.00000 -0.03579 0.00138 -0.00565 113 3PX -0.18179 -0.01721 -0.08635 -0.11627 -0.02228 114 3PY -0.12254 0.00000 0.12254 -0.06286 0.25693 115 3PZ 0.08635 0.01721 0.18179 0.11342 0.03391 116 16 H 1S 0.00000 -0.29298 0.29298 0.16057 0.15370 117 2S 0.00000 -0.03579 0.03579 0.00420 0.00402 118 3PX 0.01721 0.18179 0.08635 -0.08608 0.08127 119 3PY 0.01721 0.08635 0.18179 -0.07743 0.08955 120 3PZ 0.00000 -0.12254 0.12254 0.19108 0.18290 121 17 N 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 0.00000 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 0.00000 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 4XX 0.00000 0.00000 0.00000 -0.08408 0.02451 131 4YY 0.00000 0.00000 0.00000 0.02081 -0.08507 132 4ZZ 0.00000 0.00000 0.00000 0.06327 0.06056 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 (T2)--V (T2)--V (T2)--V (T1)--V (T1)--V Eigenvalues -- 2.10496 2.10496 2.10496 2.21823 2.21823 1 1 C 1S 0.02153 0.02153 0.02153 0.00000 0.00000 2 2S -0.15422 -0.15422 -0.15422 0.00000 0.00000 3 2PX 0.12195 0.12195 0.04288 -0.02476 0.00000 4 2PY 0.12195 0.04288 0.12195 0.00000 -0.02476 5 2PZ 0.04288 0.12195 0.12195 0.02476 0.02476 6 3S -0.46422 -0.46422 -0.46422 0.00000 0.00000 7 3PX 0.38660 0.38660 0.04481 0.36653 0.00000 8 3PY 0.38660 0.04481 0.38660 0.00000 0.36653 9 3PZ 0.04481 0.38660 0.38660 -0.36653 -0.36653 10 4XX -0.11206 -0.11206 0.24771 -0.20751 0.00000 11 4YY -0.11206 0.24771 -0.11206 0.00000 -0.20751 12 4ZZ 0.24771 -0.11206 -0.11206 0.20751 0.20751 13 4XY -0.21913 -0.06263 -0.06263 -0.14448 -0.14448 14 4XZ -0.06263 -0.21913 -0.06263 0.00000 0.14448 15 4YZ -0.06263 -0.06263 -0.21913 0.14448 0.00000 16 2 H 1S -0.01160 -0.01160 -0.01197 -0.03242 0.00000 17 2S 0.04341 0.04341 -0.16275 0.31591 0.00000 18 3PX -0.16428 -0.16428 0.07212 -0.22242 0.00000 19 3PY -0.22427 -0.06530 0.05824 -0.20770 -0.11903 20 3PZ -0.06530 -0.22427 0.05824 -0.09611 0.11903 21 3 H 1S -0.01160 -0.01197 -0.01160 0.00000 -0.03242 22 2S 0.04341 -0.16275 0.04341 0.00000 0.31591 23 3PX -0.22427 0.05824 -0.06530 -0.11903 -0.20770 24 3PY -0.16428 0.07212 -0.16428 0.00000 -0.22242 25 3PZ -0.06530 0.05824 -0.22427 0.11903 -0.09611 26 4 H 1S -0.01197 -0.01160 -0.01160 0.03242 0.03242 27 2S -0.16275 0.04341 0.04341 -0.31591 -0.31591 28 3PX 0.05824 -0.22427 -0.06530 0.09611 0.20770 29 3PY 0.05824 -0.06530 -0.22427 0.20770 0.09611 30 3PZ 0.07212 -0.16428 -0.16428 0.22242 0.22242 31 5 C 1S 0.02153 -0.02153 -0.02153 0.00000 0.00000 32 2S -0.15422 0.15422 0.15422 0.00000 0.00000 33 2PX -0.12195 0.12195 0.04288 -0.02476 0.00000 34 2PY -0.12195 0.04288 0.12195 0.00000 -0.02476 35 2PZ 0.04288 -0.12195 -0.12195 -0.02476 -0.02476 36 3S -0.46422 0.46422 0.46422 0.00000 0.00000 37 3PX -0.38660 0.38660 0.04481 0.36653 0.00000 38 3PY -0.38660 0.04481 0.38660 0.00000 0.36653 39 3PZ 0.04481 -0.38660 -0.38660 0.36653 0.36653 40 4XX -0.11206 0.11206 -0.24771 0.20751 0.00000 41 4YY -0.11206 -0.24771 0.11206 0.00000 0.20751 42 4ZZ 0.24771 0.11206 0.11206 -0.20751 -0.20751 43 4XY -0.21913 0.06263 0.06263 0.14448 0.14448 44 4XZ 0.06263 -0.21913 -0.06263 0.00000 0.14448 45 4YZ 0.06263 -0.06263 -0.21913 0.14448 0.00000 46 6 H 1S -0.01160 0.01197 0.01160 0.00000 0.03242 47 2S 0.04341 0.16275 -0.04341 0.00000 -0.31591 48 3PX 0.22427 0.05824 -0.06530 -0.11903 -0.20770 49 3PY 0.16428 0.07212 -0.16428 0.00000 -0.22242 50 3PZ -0.06530 -0.05824 0.22427 -0.11903 0.09611 51 7 H 1S -0.01197 0.01160 0.01160 -0.03242 -0.03242 52 2S -0.16275 -0.04341 -0.04341 0.31591 0.31591 53 3PX -0.05824 -0.22427 -0.06530 0.09611 0.20770 54 3PY -0.05824 -0.06530 -0.22427 0.20770 0.09611 55 3PZ 0.07212 0.16428 0.16428 -0.22242 -0.22242 56 8 H 1S -0.01160 0.01160 0.01197 0.03242 0.00000 57 2S 0.04341 -0.04341 0.16275 -0.31591 0.00000 58 3PX 0.16428 -0.16428 0.07212 -0.22242 0.00000 59 3PY 0.22427 -0.06530 0.05824 -0.20770 -0.11903 60 3PZ -0.06530 0.22427 -0.05824 0.09611 -0.11903 61 9 C 1S -0.02153 -0.02153 0.02153 0.00000 0.00000 62 2S 0.15422 0.15422 -0.15422 0.00000 0.00000 63 2PX -0.12195 -0.12195 0.04288 0.02476 0.00000 64 2PY 0.12195 0.04288 -0.12195 0.00000 0.02476 65 2PZ 0.04288 0.12195 -0.12195 0.02476 -0.02476 66 3S 0.46422 0.46422 -0.46422 0.00000 0.00000 67 3PX -0.38660 -0.38660 0.04481 -0.36653 0.00000 68 3PY 0.38660 0.04481 -0.38660 0.00000 -0.36653 69 3PZ 0.04481 0.38660 -0.38660 -0.36653 0.36653 70 4XX 0.11206 0.11206 0.24771 0.20751 0.00000 71 4YY 0.11206 -0.24771 -0.11206 0.00000 -0.20751 72 4ZZ -0.24771 0.11206 -0.11206 -0.20751 0.20751 73 4XY -0.21913 -0.06263 0.06263 -0.14448 0.14448 74 4XZ -0.06263 -0.21913 0.06263 0.00000 -0.14448 75 4YZ 0.06263 0.06263 -0.21913 -0.14448 0.00000 76 10 H 1S 0.01160 0.01160 -0.01197 0.03242 0.00000 77 2S -0.04341 -0.04341 -0.16275 -0.31591 0.00000 78 3PX 0.16428 0.16428 0.07212 0.22242 0.00000 79 3PY -0.22427 -0.06530 -0.05824 -0.20770 0.11903 80 3PZ -0.06530 -0.22427 -0.05824 -0.09611 -0.11903 81 11 H 1S 0.01160 0.01197 -0.01160 0.00000 -0.03242 82 2S -0.04341 0.16275 0.04341 0.00000 0.31591 83 3PX 0.22427 -0.05824 -0.06530 0.11903 -0.20770 84 3PY -0.16428 0.07212 0.16428 0.00000 0.22242 85 3PZ -0.06530 0.05824 0.22427 0.11903 0.09611 86 12 H 1S 0.01197 0.01160 -0.01160 -0.03242 0.03242 87 2S 0.16275 -0.04341 0.04341 0.31591 -0.31591 88 3PX -0.05824 0.22427 -0.06530 -0.09611 0.20770 89 3PY 0.05824 -0.06530 0.22427 0.20770 -0.09611 90 3PZ 0.07212 -0.16428 0.16428 0.22242 -0.22242 91 13 C 1S -0.02153 0.02153 -0.02153 0.00000 0.00000 92 2S 0.15422 -0.15422 0.15422 0.00000 0.00000 93 2PX 0.12195 -0.12195 0.04288 0.02476 0.00000 94 2PY -0.12195 0.04288 -0.12195 0.00000 0.02476 95 2PZ 0.04288 -0.12195 0.12195 -0.02476 0.02476 96 3S 0.46422 -0.46422 0.46422 0.00000 0.00000 97 3PX 0.38660 -0.38660 0.04481 -0.36653 0.00000 98 3PY -0.38660 0.04481 -0.38660 0.00000 -0.36653 99 3PZ 0.04481 -0.38660 0.38660 0.36653 -0.36653 100 4XX 0.11206 -0.11206 -0.24771 -0.20751 0.00000 101 4YY 0.11206 0.24771 0.11206 0.00000 0.20751 102 4ZZ -0.24771 -0.11206 0.11206 0.20751 -0.20751 103 4XY -0.21913 0.06263 -0.06263 0.14448 -0.14448 104 4XZ 0.06263 -0.21913 0.06263 0.00000 -0.14448 105 4YZ -0.06263 0.06263 -0.21913 -0.14448 0.00000 106 14 H 1S 0.01160 -0.01160 0.01197 -0.03242 0.00000 107 2S -0.04341 0.04341 0.16275 0.31591 0.00000 108 3PX -0.16428 0.16428 0.07212 0.22242 0.00000 109 3PY 0.22427 -0.06530 -0.05824 -0.20770 0.11903 110 3PZ -0.06530 0.22427 0.05824 0.09611 0.11903 111 15 H 1S 0.01160 -0.01197 0.01160 0.00000 0.03242 112 2S -0.04341 -0.16275 -0.04341 0.00000 -0.31591 113 3PX -0.22427 -0.05824 -0.06530 0.11903 -0.20770 114 3PY 0.16428 0.07212 0.16428 0.00000 0.22242 115 3PZ -0.06530 -0.05824 -0.22427 -0.11903 -0.09611 116 16 H 1S 0.01197 -0.01160 0.01160 0.03242 -0.03242 117 2S 0.16275 0.04341 -0.04341 -0.31591 0.31591 118 3PX 0.05824 0.22427 -0.06530 -0.09611 0.20770 119 3PY -0.05824 -0.06530 0.22427 0.20770 -0.09611 120 3PZ 0.07212 0.16428 -0.16428 -0.22242 0.22242 121 17 N 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 0.03738 0.00000 0.00000 124 2PY 0.00000 0.03738 0.00000 0.00000 0.00000 125 2PZ 0.03738 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 1.48589 0.00000 0.00000 128 3PY 0.00000 1.48589 0.00000 0.00000 0.00000 129 3PZ 1.48589 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.45563 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.45563 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.45563 0.00000 0.00000 101 102 103 104 105 (T1)--V (E)--V (E)--V (T2)--V (T2)--V Eigenvalues -- 2.21823 2.40723 2.40723 2.44142 2.44142 1 1 C 1S 0.00000 0.00000 0.00000 -0.03646 -0.03646 2 2S 0.00000 0.00000 0.00000 -0.36434 -0.36434 3 2PX -0.02476 0.04092 -0.09460 -0.01295 -0.04692 4 2PY 0.02476 0.06147 0.08273 -0.04692 -0.01295 5 2PZ 0.00000 -0.10239 0.01187 -0.04692 -0.04692 6 3S 0.00000 0.00000 0.00000 1.11480 1.11480 7 3PX 0.36653 0.08916 -0.20615 -0.78769 -0.18061 8 3PY -0.36653 0.13395 0.18029 -0.18061 -0.78769 9 3PZ 0.00000 -0.22311 0.02586 -0.18061 -0.18061 10 4XX -0.20751 0.00083 -0.00193 0.07418 0.02599 11 4YY 0.20751 0.00125 0.00169 0.02599 0.07418 12 4ZZ 0.00000 -0.00209 0.00024 0.02599 0.02599 13 4XY 0.00000 -0.19913 0.02308 0.11827 0.11827 14 4XZ -0.14448 0.11955 0.16091 0.11827 -0.10523 15 4YZ 0.14448 0.07958 -0.18399 -0.10523 0.11827 16 2 H 1S -0.03242 -0.01827 0.04225 -0.10589 -0.06203 17 2S 0.31591 0.10935 -0.25284 -0.30684 0.10715 18 3PX -0.22242 -0.00751 0.01736 0.23103 0.08906 19 3PY -0.09611 -0.26628 0.02361 0.17842 0.22226 20 3PZ -0.20770 0.16515 0.21020 0.17842 -0.08767 21 3 H 1S 0.03242 -0.02745 -0.03695 -0.06203 -0.10589 22 2S -0.31591 0.16429 0.22112 0.10715 -0.30684 23 3PX 0.09611 -0.26462 0.03792 0.22226 0.17842 24 3PY 0.22242 -0.01128 -0.01518 0.08906 0.23103 25 3PZ 0.20770 0.11269 -0.24241 -0.08767 0.17842 26 4 H 1S 0.00000 0.04572 -0.00530 -0.06203 -0.06203 27 2S 0.00000 -0.27365 0.03172 0.10715 0.10715 28 3PX -0.11903 0.15359 0.21879 0.22226 -0.08767 29 3PY 0.11903 0.09946 -0.24813 -0.08767 0.22226 30 3PZ 0.00000 0.01879 -0.00218 0.08906 0.08906 31 5 C 1S 0.00000 0.00000 0.00000 0.03646 0.03646 32 2S 0.00000 0.00000 0.00000 0.36434 0.36434 33 2PX 0.02476 -0.04092 0.09460 -0.01295 -0.04692 34 2PY -0.02476 -0.06147 -0.08273 -0.04692 -0.01295 35 2PZ 0.00000 -0.10239 0.01187 0.04692 0.04692 36 3S 0.00000 0.00000 0.00000 -1.11480 -1.11480 37 3PX -0.36653 -0.08916 0.20615 -0.78769 -0.18061 38 3PY 0.36653 -0.13395 -0.18029 -0.18061 -0.78769 39 3PZ 0.00000 -0.22311 0.02586 0.18061 0.18061 40 4XX -0.20751 0.00083 -0.00193 -0.07418 -0.02599 41 4YY 0.20751 0.00125 0.00169 -0.02599 -0.07418 42 4ZZ 0.00000 -0.00209 0.00024 -0.02599 -0.02599 43 4XY 0.00000 -0.19913 0.02308 -0.11827 -0.11827 44 4XZ 0.14448 -0.11955 -0.16091 0.11827 -0.10523 45 4YZ -0.14448 -0.07958 0.18399 -0.10523 0.11827 46 6 H 1S 0.03242 -0.02745 -0.03695 0.06203 0.10589 47 2S -0.31591 0.16429 0.22112 -0.10715 0.30684 48 3PX -0.09611 0.26462 -0.03792 0.22226 0.17842 49 3PY -0.22242 0.01128 0.01518 0.08906 0.23103 50 3PZ 0.20770 0.11269 -0.24241 0.08767 -0.17842 51 7 H 1S 0.00000 0.04572 -0.00530 0.06203 0.06203 52 2S 0.00000 -0.27365 0.03172 -0.10715 -0.10715 53 3PX 0.11903 -0.15359 -0.21879 0.22226 -0.08767 54 3PY -0.11903 -0.09946 0.24813 -0.08767 0.22226 55 3PZ 0.00000 0.01879 -0.00218 -0.08906 -0.08906 56 8 H 1S -0.03242 -0.01827 0.04225 0.10589 0.06203 57 2S 0.31591 0.10935 -0.25284 0.30684 -0.10715 58 3PX 0.22242 0.00751 -0.01736 0.23103 0.08906 59 3PY 0.09611 0.26628 -0.02361 0.17842 0.22226 60 3PZ -0.20770 0.16515 0.21020 -0.17842 0.08767 61 9 C 1S 0.00000 0.00000 0.00000 -0.03646 0.03646 62 2S 0.00000 0.00000 0.00000 -0.36434 0.36434 63 2PX 0.02476 0.04092 -0.09460 -0.01295 0.04692 64 2PY 0.02476 -0.06147 -0.08273 0.04692 -0.01295 65 2PZ 0.00000 0.10239 -0.01187 0.04692 -0.04692 66 3S 0.00000 0.00000 0.00000 1.11480 -1.11480 67 3PX -0.36653 0.08916 -0.20615 -0.78769 0.18061 68 3PY -0.36653 -0.13395 -0.18029 0.18061 -0.78769 69 3PZ 0.00000 0.22311 -0.02586 0.18061 -0.18061 70 4XX 0.20751 0.00083 -0.00193 0.07418 -0.02599 71 4YY -0.20751 0.00125 0.00169 0.02599 -0.07418 72 4ZZ 0.00000 -0.00209 0.00024 0.02599 -0.02599 73 4XY 0.00000 0.19913 -0.02308 -0.11827 0.11827 74 4XZ -0.14448 -0.11955 -0.16091 -0.11827 -0.10523 75 4YZ -0.14448 0.07958 -0.18399 -0.10523 -0.11827 76 10 H 1S 0.03242 -0.01827 0.04225 -0.10589 0.06203 77 2S -0.31591 0.10935 -0.25284 -0.30684 -0.10715 78 3PX 0.22242 -0.00751 0.01736 0.23103 -0.08906 79 3PY -0.09611 0.26628 -0.02361 -0.17842 0.22226 80 3PZ -0.20770 -0.16515 -0.21020 -0.17842 -0.08767 81 11 H 1S -0.03242 -0.02745 -0.03695 -0.06203 0.10589 82 2S 0.31591 0.16429 0.22112 0.10715 0.30684 83 3PX -0.09611 -0.26462 0.03792 0.22226 -0.17842 84 3PY 0.22242 0.01128 0.01518 -0.08906 0.23103 85 3PZ 0.20770 -0.11269 0.24241 0.08767 0.17842 86 12 H 1S 0.00000 0.04572 -0.00530 -0.06203 0.06203 87 2S 0.00000 -0.27365 0.03172 0.10715 -0.10715 88 3PX 0.11903 0.15359 0.21879 0.22226 0.08767 89 3PY 0.11903 -0.09946 0.24813 0.08767 0.22226 90 3PZ 0.00000 -0.01879 0.00218 -0.08906 0.08906 91 13 C 1S 0.00000 0.00000 0.00000 0.03646 -0.03646 92 2S 0.00000 0.00000 0.00000 0.36434 -0.36434 93 2PX -0.02476 -0.04092 0.09460 -0.01295 0.04692 94 2PY -0.02476 0.06147 0.08273 0.04692 -0.01295 95 2PZ 0.00000 0.10239 -0.01187 -0.04692 0.04692 96 3S 0.00000 0.00000 0.00000 -1.11480 1.11480 97 3PX 0.36653 -0.08916 0.20615 -0.78769 0.18061 98 3PY 0.36653 0.13395 0.18029 0.18061 -0.78769 99 3PZ 0.00000 0.22311 -0.02586 -0.18061 0.18061 100 4XX 0.20751 0.00083 -0.00193 -0.07418 0.02599 101 4YY -0.20751 0.00125 0.00169 -0.02599 0.07418 102 4ZZ 0.00000 -0.00209 0.00024 -0.02599 0.02599 103 4XY 0.00000 0.19913 -0.02308 0.11827 -0.11827 104 4XZ 0.14448 0.11955 0.16091 -0.11827 -0.10523 105 4YZ 0.14448 -0.07958 0.18399 -0.10523 -0.11827 106 14 H 1S 0.03242 -0.01827 0.04225 0.10589 -0.06203 107 2S -0.31591 0.10935 -0.25284 0.30684 0.10715 108 3PX -0.22242 0.00751 -0.01736 0.23103 -0.08906 109 3PY 0.09611 -0.26628 0.02361 -0.17842 0.22226 110 3PZ -0.20770 -0.16515 -0.21020 0.17842 0.08767 111 15 H 1S -0.03242 -0.02745 -0.03695 0.06203 -0.10589 112 2S 0.31591 0.16429 0.22112 -0.10715 -0.30684 113 3PX 0.09611 0.26462 -0.03792 0.22226 -0.17842 114 3PY -0.22242 -0.01128 -0.01518 -0.08906 0.23103 115 3PZ 0.20770 -0.11269 0.24241 -0.08767 -0.17842 116 16 H 1S 0.00000 0.04572 -0.00530 0.06203 -0.06203 117 2S 0.00000 -0.27365 0.03172 -0.10715 0.10715 118 3PX -0.11903 -0.15359 -0.21879 0.22226 0.08767 119 3PY -0.11903 0.09946 -0.24813 0.08767 0.22226 120 3PZ 0.00000 -0.01879 0.00218 0.08906 -0.08906 121 17 N 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 -0.08569 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.08569 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 -0.71824 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.71824 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 -0.21717 0.50213 0.00000 0.00000 131 4YY 0.00000 -0.32628 -0.43914 0.00000 0.00000 132 4ZZ 0.00000 0.54345 -0.06299 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.60887 135 4YZ 0.00000 0.00000 0.00000 -0.60887 0.00000 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44142 2.47239 2.47841 2.47841 2.47841 1 1 C 1S -0.03646 -0.01236 0.02494 0.02494 0.02494 2 2S -0.36434 0.01410 -0.08752 -0.08752 -0.08752 3 2PX -0.04692 0.01473 0.00597 0.06447 0.06447 4 2PY -0.04692 0.01473 0.06447 0.00597 0.06447 5 2PZ -0.01295 0.01473 0.06447 0.06447 0.00597 6 3S 1.11480 0.13524 -0.52751 -0.52751 -0.52751 7 3PX -0.18061 0.17039 -0.00937 -0.01751 -0.01751 8 3PY -0.18061 0.17039 -0.01751 -0.00937 -0.01751 9 3PZ -0.78769 0.17039 -0.01751 -0.01751 -0.00937 10 4XX 0.02599 -0.01471 0.18746 -0.08168 -0.08168 11 4YY 0.02599 -0.01471 -0.08168 0.18746 -0.08168 12 4ZZ 0.07418 -0.01471 -0.08168 -0.08168 0.18746 13 4XY -0.10523 0.16348 -0.23930 -0.23930 -0.13856 14 4XZ 0.11827 0.16348 -0.23930 -0.13856 -0.23930 15 4YZ 0.11827 0.16348 -0.13856 -0.23930 -0.23930 16 2 H 1S -0.06203 0.02087 -0.03179 0.01530 0.01530 17 2S 0.10715 -0.08894 0.14834 0.09140 0.09140 18 3PX 0.08906 -0.26790 0.20744 0.22022 0.22022 19 3PY -0.08767 -0.11393 0.09163 -0.06816 0.15112 20 3PZ 0.22226 -0.11393 0.09163 0.15112 -0.06816 21 3 H 1S -0.06203 0.02087 0.01530 -0.03179 0.01530 22 2S 0.10715 -0.08894 0.09140 0.14834 0.09140 23 3PX -0.08767 -0.11393 -0.06816 0.09163 0.15112 24 3PY 0.08906 -0.26790 0.22022 0.20744 0.22022 25 3PZ 0.22226 -0.11393 0.15112 0.09163 -0.06816 26 4 H 1S -0.10589 0.02087 0.01530 0.01530 -0.03179 27 2S -0.30684 -0.08894 0.09140 0.09140 0.14834 28 3PX 0.17842 -0.11393 -0.06816 0.15112 0.09163 29 3PY 0.17842 -0.11393 0.15112 -0.06816 0.09163 30 3PZ 0.23103 -0.26790 0.22022 0.22022 0.20744 31 5 C 1S -0.03646 -0.01236 -0.02494 -0.02494 0.02494 32 2S -0.36434 0.01410 0.08752 0.08752 -0.08752 33 2PX 0.04692 -0.01473 0.00597 0.06447 -0.06447 34 2PY 0.04692 -0.01473 0.06447 0.00597 -0.06447 35 2PZ -0.01295 0.01473 -0.06447 -0.06447 0.00597 36 3S 1.11480 0.13524 0.52751 0.52751 -0.52751 37 3PX 0.18061 -0.17039 -0.00937 -0.01751 0.01751 38 3PY 0.18061 -0.17039 -0.01751 -0.00937 0.01751 39 3PZ -0.78769 0.17039 0.01751 0.01751 -0.00937 40 4XX 0.02599 -0.01471 -0.18746 0.08168 -0.08168 41 4YY 0.02599 -0.01471 0.08168 -0.18746 -0.08168 42 4ZZ 0.07418 -0.01471 0.08168 0.08168 0.18746 43 4XY -0.10523 0.16348 0.23930 0.23930 -0.13856 44 4XZ -0.11827 -0.16348 -0.23930 -0.13856 0.23930 45 4YZ -0.11827 -0.16348 -0.13856 -0.23930 0.23930 46 6 H 1S -0.06203 0.02087 -0.01530 0.03179 0.01530 47 2S 0.10715 -0.08894 -0.09140 -0.14834 0.09140 48 3PX 0.08767 0.11393 -0.06816 0.09163 -0.15112 49 3PY -0.08906 0.26790 0.22022 0.20744 -0.22022 50 3PZ 0.22226 -0.11393 -0.15112 -0.09163 -0.06816 51 7 H 1S -0.10589 0.02087 -0.01530 -0.01530 -0.03179 52 2S -0.30684 -0.08894 -0.09140 -0.09140 0.14834 53 3PX -0.17842 0.11393 -0.06816 0.15112 -0.09163 54 3PY -0.17842 0.11393 0.15112 -0.06816 -0.09163 55 3PZ 0.23103 -0.26790 -0.22022 -0.22022 0.20744 56 8 H 1S -0.06203 0.02087 0.03179 -0.01530 0.01530 57 2S 0.10715 -0.08894 -0.14834 -0.09140 0.09140 58 3PX -0.08906 0.26790 0.20744 0.22022 -0.22022 59 3PY 0.08767 0.11393 0.09163 -0.06816 -0.15112 60 3PZ 0.22226 -0.11393 -0.09163 -0.15112 -0.06816 61 9 C 1S 0.03646 -0.01236 0.02494 -0.02494 -0.02494 62 2S 0.36434 0.01410 -0.08752 0.08752 0.08752 63 2PX 0.04692 0.01473 0.00597 -0.06447 -0.06447 64 2PY -0.04692 -0.01473 -0.06447 0.00597 0.06447 65 2PZ -0.01295 -0.01473 -0.06447 0.06447 0.00597 66 3S -1.11480 0.13524 -0.52751 0.52751 0.52751 67 3PX 0.18061 0.17039 -0.00937 0.01751 0.01751 68 3PY -0.18061 -0.17039 0.01751 -0.00937 -0.01751 69 3PZ -0.78769 -0.17039 0.01751 -0.01751 -0.00937 70 4XX -0.02599 -0.01471 0.18746 0.08168 0.08168 71 4YY -0.02599 -0.01471 -0.08168 -0.18746 0.08168 72 4ZZ -0.07418 -0.01471 -0.08168 0.08168 -0.18746 73 4XY -0.10523 -0.16348 0.23930 -0.23930 -0.13856 74 4XZ 0.11827 -0.16348 0.23930 -0.13856 -0.23930 75 4YZ -0.11827 0.16348 -0.13856 0.23930 0.23930 76 10 H 1S 0.06203 0.02087 -0.03179 -0.01530 -0.01530 77 2S -0.10715 -0.08894 0.14834 -0.09140 -0.09140 78 3PX -0.08906 -0.26790 0.20744 -0.22022 -0.22022 79 3PY -0.08767 0.11393 -0.09163 -0.06816 0.15112 80 3PZ 0.22226 0.11393 -0.09163 0.15112 -0.06816 81 11 H 1S 0.06203 0.02087 0.01530 0.03179 -0.01530 82 2S -0.10715 -0.08894 0.09140 -0.14834 -0.09140 83 3PX 0.08767 -0.11393 -0.06816 -0.09163 -0.15112 84 3PY 0.08906 0.26790 -0.22022 0.20744 0.22022 85 3PZ 0.22226 0.11393 -0.15112 0.09163 -0.06816 86 12 H 1S 0.10589 0.02087 0.01530 -0.01530 0.03179 87 2S 0.30684 -0.08894 0.09140 -0.09140 -0.14834 88 3PX -0.17842 -0.11393 -0.06816 -0.15112 -0.09163 89 3PY 0.17842 0.11393 -0.15112 -0.06816 0.09163 90 3PZ 0.23103 0.26790 -0.22022 0.22022 0.20744 91 13 C 1S 0.03646 -0.01236 -0.02494 0.02494 -0.02494 92 2S 0.36434 0.01410 0.08752 -0.08752 0.08752 93 2PX -0.04692 -0.01473 0.00597 -0.06447 0.06447 94 2PY 0.04692 0.01473 -0.06447 0.00597 -0.06447 95 2PZ -0.01295 -0.01473 0.06447 -0.06447 0.00597 96 3S -1.11480 0.13524 0.52751 -0.52751 0.52751 97 3PX -0.18061 -0.17039 -0.00937 0.01751 -0.01751 98 3PY 0.18061 0.17039 0.01751 -0.00937 0.01751 99 3PZ -0.78769 -0.17039 -0.01751 0.01751 -0.00937 100 4XX -0.02599 -0.01471 -0.18746 -0.08168 0.08168 101 4YY -0.02599 -0.01471 0.08168 0.18746 0.08168 102 4ZZ -0.07418 -0.01471 0.08168 -0.08168 -0.18746 103 4XY -0.10523 -0.16348 -0.23930 0.23930 -0.13856 104 4XZ -0.11827 0.16348 0.23930 -0.13856 0.23930 105 4YZ 0.11827 -0.16348 -0.13856 0.23930 -0.23930 106 14 H 1S 0.06203 0.02087 0.03179 0.01530 -0.01530 107 2S -0.10715 -0.08894 -0.14834 0.09140 -0.09140 108 3PX 0.08906 0.26790 0.20744 -0.22022 0.22022 109 3PY 0.08767 -0.11393 -0.09163 -0.06816 -0.15112 110 3PZ 0.22226 0.11393 0.09163 -0.15112 -0.06816 111 15 H 1S 0.06203 0.02087 -0.01530 -0.03179 -0.01530 112 2S -0.10715 -0.08894 -0.09140 0.14834 -0.09140 113 3PX -0.08767 0.11393 -0.06816 -0.09163 0.15112 114 3PY -0.08906 -0.26790 -0.22022 0.20744 -0.22022 115 3PZ 0.22226 0.11393 0.15112 -0.09163 -0.06816 116 16 H 1S 0.10589 0.02087 -0.01530 0.01530 0.03179 117 2S 0.30684 -0.08894 -0.09140 0.09140 -0.14834 118 3PX 0.17842 0.11393 -0.06816 -0.15112 0.09163 119 3PY -0.17842 -0.11393 -0.15112 -0.06816 -0.09163 120 3PZ 0.23103 0.26790 0.22022 -0.22022 0.20744 121 17 N 1S 0.00000 -0.01241 0.00000 0.00000 0.00000 122 2S 0.00000 -0.08194 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.04908 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.04908 0.00000 125 2PZ -0.08569 0.00000 0.00000 0.00000 0.04908 126 3S 0.00000 0.72422 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.73124 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.73124 0.00000 129 3PZ -0.71824 0.00000 0.00000 0.00000 0.73124 130 4XX 0.00000 -0.09010 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.09010 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.09010 0.00000 0.00000 0.00000 133 4XY -0.60887 0.00000 0.00000 0.00000 0.46945 134 4XZ 0.00000 0.00000 0.00000 0.46945 0.00000 135 4YZ 0.00000 0.00000 0.46945 0.00000 0.00000 111 112 113 114 115 (T1)--V (T1)--V (T1)--V (E)--V (E)--V Eigenvalues -- 2.66410 2.66410 2.66410 2.71269 2.71269 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.01860 -0.01860 -0.05804 0.00344 4 2PY -0.01860 0.01860 0.00000 0.02605 -0.05198 5 2PZ 0.01860 0.00000 0.01860 0.03200 0.04855 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.40063 0.40063 -0.00304 0.00018 8 3PY 0.40063 -0.40063 0.00000 0.00136 -0.00272 9 3PZ -0.40063 0.00000 -0.40063 0.00168 0.00254 10 4XX 0.00000 0.28897 0.28897 0.45886 -0.02716 11 4YY 0.28897 -0.28897 0.00000 -0.20591 0.41097 12 4ZZ -0.28897 0.00000 -0.28897 -0.25295 -0.38381 13 4XY -0.09505 0.00000 -0.09505 -0.00210 -0.00318 14 4XZ 0.09505 -0.09505 0.00000 -0.00171 0.00341 15 4YZ 0.00000 0.09505 0.09505 0.00381 -0.00023 16 2 H 1S 0.00000 0.03604 0.03604 0.00529 -0.00031 17 2S 0.00000 0.26856 0.26856 -0.07089 0.00420 18 3PX 0.00000 0.11172 0.11172 0.16532 -0.00979 19 3PY -0.29885 0.19248 -0.11133 0.14505 -0.18773 20 3PZ 0.29885 -0.11133 0.19248 0.16619 0.16931 21 3 H 1S 0.03604 -0.03604 0.00000 -0.00237 0.00473 22 2S 0.26856 -0.26856 0.00000 0.03181 -0.06349 23 3PX -0.11133 -0.19248 -0.29885 -0.22972 0.05927 24 3PY 0.11172 -0.11172 0.00000 -0.07418 0.14806 25 3PZ 0.19248 0.11133 0.29885 0.09006 0.21949 26 4 H 1S -0.03604 0.00000 -0.03604 -0.00291 -0.00442 27 2S -0.26856 0.00000 -0.26856 0.03908 0.05930 28 3PX 0.11133 -0.29885 -0.19248 -0.23511 -0.03175 29 3PY -0.19248 0.29885 0.11133 0.06353 -0.22858 30 3PZ -0.11172 0.00000 -0.11172 -0.09113 -0.13827 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 0.01860 -0.01860 0.05804 -0.00344 34 2PY -0.01860 -0.01860 0.00000 -0.02605 0.05198 35 2PZ -0.01860 0.00000 -0.01860 0.03200 0.04855 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.40063 0.40063 0.00304 -0.00018 38 3PY 0.40063 0.40063 0.00000 -0.00136 0.00272 39 3PZ 0.40063 0.00000 0.40063 0.00168 0.00254 40 4XX 0.00000 0.28897 -0.28897 0.45886 -0.02716 41 4YY -0.28897 -0.28897 0.00000 -0.20591 0.41097 42 4ZZ 0.28897 0.00000 0.28897 -0.25295 -0.38381 43 4XY 0.09505 0.00000 0.09505 -0.00210 -0.00318 44 4XZ 0.09505 0.09505 0.00000 0.00171 -0.00341 45 4YZ 0.00000 -0.09505 0.09505 -0.00381 0.00023 46 6 H 1S -0.03604 -0.03604 0.00000 -0.00237 0.00473 47 2S -0.26856 -0.26856 0.00000 0.03181 -0.06349 48 3PX -0.11133 0.19248 -0.29885 0.22972 -0.05927 49 3PY 0.11172 0.11172 0.00000 0.07418 -0.14806 50 3PZ -0.19248 0.11133 -0.29885 0.09006 0.21949 51 7 H 1S 0.03604 0.00000 0.03604 -0.00291 -0.00442 52 2S 0.26856 0.00000 0.26856 0.03908 0.05930 53 3PX 0.11133 0.29885 -0.19248 0.23511 0.03175 54 3PY -0.19248 -0.29885 0.11133 -0.06353 0.22858 55 3PZ 0.11172 0.00000 0.11172 -0.09113 -0.13827 56 8 H 1S 0.00000 0.03604 -0.03604 0.00529 -0.00031 57 2S 0.00000 0.26856 -0.26856 -0.07089 0.00420 58 3PX 0.00000 -0.11172 0.11172 -0.16532 0.00979 59 3PY -0.29885 -0.19248 -0.11133 -0.14505 0.18773 60 3PZ -0.29885 -0.11133 -0.19248 0.16619 0.16931 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 0.01860 0.01860 -0.05804 0.00344 64 2PY 0.01860 0.01860 0.00000 -0.02605 0.05198 65 2PZ -0.01860 0.00000 0.01860 -0.03200 -0.04855 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.40063 -0.40063 -0.00304 0.00018 68 3PY -0.40063 -0.40063 0.00000 -0.00136 0.00272 69 3PZ 0.40063 0.00000 -0.40063 -0.00168 -0.00254 70 4XX 0.00000 -0.28897 -0.28897 0.45886 -0.02716 71 4YY 0.28897 0.28897 0.00000 -0.20591 0.41097 72 4ZZ -0.28897 0.00000 0.28897 -0.25295 -0.38381 73 4XY 0.09505 0.00000 -0.09505 0.00210 0.00318 74 4XZ -0.09505 -0.09505 0.00000 0.00171 -0.00341 75 4YZ 0.00000 -0.09505 -0.09505 0.00381 -0.00023 76 10 H 1S 0.00000 -0.03604 -0.03604 0.00529 -0.00031 77 2S 0.00000 -0.26856 -0.26856 -0.07089 0.00420 78 3PX 0.00000 -0.11172 -0.11172 0.16532 -0.00979 79 3PY 0.29885 0.19248 -0.11133 -0.14505 0.18773 80 3PZ -0.29885 -0.11133 0.19248 -0.16619 -0.16931 81 11 H 1S 0.03604 0.03604 0.00000 -0.00237 0.00473 82 2S 0.26856 0.26856 0.00000 0.03181 -0.06349 83 3PX -0.11133 0.19248 0.29885 -0.22972 0.05927 84 3PY -0.11172 -0.11172 0.00000 0.07418 -0.14806 85 3PZ -0.19248 0.11133 0.29885 -0.09006 -0.21949 86 12 H 1S -0.03604 0.00000 0.03604 -0.00291 -0.00442 87 2S -0.26856 0.00000 0.26856 0.03908 0.05930 88 3PX 0.11133 0.29885 0.19248 -0.23511 -0.03175 89 3PY 0.19248 0.29885 0.11133 -0.06353 0.22858 90 3PZ 0.11172 0.00000 -0.11172 0.09113 0.13827 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 -0.01860 0.01860 0.05804 -0.00344 94 2PY 0.01860 -0.01860 0.00000 0.02605 -0.05198 95 2PZ 0.01860 0.00000 -0.01860 -0.03200 -0.04855 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.40063 -0.40063 0.00304 -0.00018 98 3PY -0.40063 0.40063 0.00000 0.00136 -0.00272 99 3PZ -0.40063 0.00000 0.40063 -0.00168 -0.00254 100 4XX 0.00000 -0.28897 0.28897 0.45886 -0.02716 101 4YY -0.28897 0.28897 0.00000 -0.20591 0.41097 102 4ZZ 0.28897 0.00000 -0.28897 -0.25295 -0.38381 103 4XY -0.09505 0.00000 0.09505 0.00210 0.00318 104 4XZ -0.09505 0.09505 0.00000 -0.00171 0.00341 105 4YZ 0.00000 0.09505 -0.09505 -0.00381 0.00023 106 14 H 1S 0.00000 -0.03604 0.03604 0.00529 -0.00031 107 2S 0.00000 -0.26856 0.26856 -0.07089 0.00420 108 3PX 0.00000 0.11172 -0.11172 -0.16532 0.00979 109 3PY 0.29885 -0.19248 -0.11133 0.14505 -0.18773 110 3PZ 0.29885 -0.11133 -0.19248 -0.16619 -0.16931 111 15 H 1S -0.03604 0.03604 0.00000 -0.00237 0.00473 112 2S -0.26856 0.26856 0.00000 0.03181 -0.06349 113 3PX -0.11133 -0.19248 0.29885 0.22972 -0.05927 114 3PY -0.11172 0.11172 0.00000 -0.07418 0.14806 115 3PZ 0.19248 0.11133 -0.29885 -0.09006 -0.21949 116 16 H 1S 0.03604 0.00000 -0.03604 -0.00291 -0.00442 117 2S 0.26856 0.00000 -0.26856 0.03908 0.05930 118 3PX 0.11133 -0.29885 0.19248 0.23511 0.03175 119 3PY 0.19248 -0.29885 0.11133 0.06353 -0.22858 120 3PZ -0.11172 0.00000 0.11172 0.09113 0.13827 121 17 N 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 0.00000 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 0.00000 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 4XX 0.00000 0.00000 0.00000 0.46472 -0.02751 131 4YY 0.00000 0.00000 0.00000 -0.20854 0.41621 132 4ZZ 0.00000 0.00000 0.00000 -0.25618 -0.38870 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 2.75278 2.75278 2.75278 2.95986 3.03763 1 1 C 1S 0.03275 0.03275 0.03275 -0.06184 -0.05673 2 2S -0.21314 -0.21314 -0.21314 0.46597 0.44399 3 2PX 0.06605 0.06605 0.00295 0.11956 0.03558 4 2PY 0.06605 0.00295 0.06605 0.11956 0.18706 5 2PZ 0.00295 0.06605 0.06605 0.11956 0.18706 6 3S -0.40203 -0.40203 -0.40203 0.42229 0.38479 7 3PX 0.12580 0.12580 -0.12220 0.05533 0.13530 8 3PY 0.12580 -0.12220 0.12580 0.05533 0.18540 9 3PZ -0.12220 0.12580 0.12580 0.05533 0.18540 10 4XX 0.21329 0.21329 -0.33330 -0.04683 -0.12606 11 4YY 0.21329 -0.33330 0.21329 -0.04683 -0.03517 12 4ZZ -0.33330 0.21329 0.21329 -0.04683 -0.03517 13 4XY -0.09495 -0.07689 -0.07689 -0.16232 -0.25891 14 4XZ -0.07689 -0.09495 -0.07689 -0.16232 -0.25891 15 4YZ -0.07689 -0.07689 -0.09495 -0.16232 -0.11970 16 2 H 1S 0.03300 0.03300 0.00280 -0.17677 -0.21862 17 2S 0.14684 0.14684 -0.05163 -0.14790 -0.30818 18 3PX 0.18711 0.18711 -0.12641 -0.21596 -0.31478 19 3PY -0.19047 0.15497 -0.09333 0.21820 0.26908 20 3PZ 0.15497 -0.19047 -0.09333 0.21820 0.26908 21 3 H 1S 0.03300 0.00280 0.03300 -0.17677 -0.12651 22 2S 0.14684 -0.05163 0.14684 -0.14790 -0.18778 23 3PX -0.19047 -0.09333 0.15497 0.21820 0.19966 24 3PY 0.18711 -0.12641 0.18711 -0.21596 -0.14966 25 3PZ 0.15497 -0.09333 -0.19047 0.21820 0.14873 26 4 H 1S 0.00280 0.03300 0.03300 -0.17677 -0.12651 27 2S -0.05163 0.14684 0.14684 -0.14790 -0.18778 28 3PX -0.09333 -0.19047 0.15497 0.21820 0.19966 29 3PY -0.09333 0.15497 -0.19047 0.21820 0.14873 30 3PZ -0.12641 0.18711 0.18711 -0.21596 -0.14966 31 5 C 1S 0.03275 -0.03275 -0.03275 -0.06184 0.05673 32 2S -0.21314 0.21314 0.21314 0.46597 -0.44399 33 2PX -0.06605 0.06605 0.00295 -0.11956 0.03558 34 2PY -0.06605 0.00295 0.06605 -0.11956 0.18706 35 2PZ 0.00295 -0.06605 -0.06605 0.11956 -0.18706 36 3S -0.40203 0.40203 0.40203 0.42229 -0.38479 37 3PX -0.12580 0.12580 -0.12220 -0.05533 0.13530 38 3PY -0.12580 -0.12220 0.12580 -0.05533 0.18540 39 3PZ -0.12220 -0.12580 -0.12580 0.05533 -0.18540 40 4XX 0.21329 -0.21329 0.33330 -0.04683 0.12606 41 4YY 0.21329 0.33330 -0.21329 -0.04683 0.03517 42 4ZZ -0.33330 -0.21329 -0.21329 -0.04683 0.03517 43 4XY -0.09495 0.07689 0.07689 -0.16232 0.25891 44 4XZ 0.07689 -0.09495 -0.07689 0.16232 -0.25891 45 4YZ 0.07689 -0.07689 -0.09495 0.16232 -0.11970 46 6 H 1S 0.03300 -0.00280 -0.03300 -0.17677 0.12651 47 2S 0.14684 0.05163 -0.14684 -0.14790 0.18778 48 3PX 0.19047 -0.09333 0.15497 -0.21820 0.19966 49 3PY -0.18711 -0.12641 0.18711 0.21596 -0.14966 50 3PZ 0.15497 0.09333 0.19047 0.21820 -0.14873 51 7 H 1S 0.00280 -0.03300 -0.03300 -0.17677 0.12651 52 2S -0.05163 -0.14684 -0.14684 -0.14790 0.18778 53 3PX 0.09333 -0.19047 0.15497 -0.21820 0.19966 54 3PY 0.09333 0.15497 -0.19047 -0.21820 0.14873 55 3PZ -0.12641 -0.18711 -0.18711 -0.21596 0.14966 56 8 H 1S 0.03300 -0.03300 -0.00280 -0.17677 0.21862 57 2S 0.14684 -0.14684 0.05163 -0.14790 0.30818 58 3PX -0.18711 0.18711 -0.12641 0.21596 -0.31478 59 3PY 0.19047 0.15497 -0.09333 -0.21820 0.26908 60 3PZ 0.15497 0.19047 0.09333 0.21820 -0.26908 61 9 C 1S -0.03275 -0.03275 0.03275 -0.06184 -0.05673 62 2S 0.21314 0.21314 -0.21314 0.46597 0.44399 63 2PX -0.06605 -0.06605 0.00295 0.11956 0.03558 64 2PY 0.06605 0.00295 -0.06605 -0.11956 -0.18706 65 2PZ 0.00295 0.06605 -0.06605 -0.11956 -0.18706 66 3S 0.40203 0.40203 -0.40203 0.42229 0.38479 67 3PX -0.12580 -0.12580 -0.12220 0.05533 0.13530 68 3PY 0.12580 -0.12220 -0.12580 -0.05533 -0.18540 69 3PZ -0.12220 0.12580 -0.12580 -0.05533 -0.18540 70 4XX -0.21329 -0.21329 -0.33330 -0.04683 -0.12606 71 4YY -0.21329 0.33330 0.21329 -0.04683 -0.03517 72 4ZZ 0.33330 -0.21329 0.21329 -0.04683 -0.03517 73 4XY -0.09495 -0.07689 0.07689 0.16232 0.25891 74 4XZ -0.07689 -0.09495 0.07689 0.16232 0.25891 75 4YZ 0.07689 0.07689 -0.09495 -0.16232 -0.11970 76 10 H 1S -0.03300 -0.03300 0.00280 -0.17677 -0.21862 77 2S -0.14684 -0.14684 -0.05163 -0.14790 -0.30818 78 3PX -0.18711 -0.18711 -0.12641 -0.21596 -0.31478 79 3PY -0.19047 0.15497 0.09333 -0.21820 -0.26908 80 3PZ 0.15497 -0.19047 0.09333 -0.21820 -0.26908 81 11 H 1S -0.03300 -0.00280 0.03300 -0.17677 -0.12651 82 2S -0.14684 0.05163 0.14684 -0.14790 -0.18778 83 3PX 0.19047 0.09333 0.15497 0.21820 0.19966 84 3PY 0.18711 -0.12641 -0.18711 0.21596 0.14966 85 3PZ 0.15497 -0.09333 0.19047 -0.21820 -0.14873 86 12 H 1S -0.00280 -0.03300 0.03300 -0.17677 -0.12651 87 2S 0.05163 -0.14684 0.14684 -0.14790 -0.18778 88 3PX 0.09333 0.19047 0.15497 0.21820 0.19966 89 3PY -0.09333 0.15497 0.19047 -0.21820 -0.14873 90 3PZ -0.12641 0.18711 -0.18711 0.21596 0.14966 91 13 C 1S -0.03275 0.03275 -0.03275 -0.06184 0.05673 92 2S 0.21314 -0.21314 0.21314 0.46597 -0.44399 93 2PX 0.06605 -0.06605 0.00295 -0.11956 0.03558 94 2PY -0.06605 0.00295 -0.06605 0.11956 -0.18706 95 2PZ 0.00295 -0.06605 0.06605 -0.11956 0.18706 96 3S 0.40203 -0.40203 0.40203 0.42229 -0.38479 97 3PX 0.12580 -0.12580 -0.12220 -0.05533 0.13530 98 3PY -0.12580 -0.12220 -0.12580 0.05533 -0.18540 99 3PZ -0.12220 -0.12580 0.12580 -0.05533 0.18540 100 4XX -0.21329 0.21329 0.33330 -0.04683 0.12606 101 4YY -0.21329 -0.33330 -0.21329 -0.04683 0.03517 102 4ZZ 0.33330 0.21329 -0.21329 -0.04683 0.03517 103 4XY -0.09495 0.07689 -0.07689 0.16232 -0.25891 104 4XZ 0.07689 -0.09495 0.07689 -0.16232 0.25891 105 4YZ -0.07689 0.07689 -0.09495 0.16232 -0.11970 106 14 H 1S -0.03300 0.03300 -0.00280 -0.17677 0.21862 107 2S -0.14684 0.14684 0.05163 -0.14790 0.30818 108 3PX 0.18711 -0.18711 -0.12641 0.21596 -0.31478 109 3PY 0.19047 0.15497 0.09333 0.21820 -0.26908 110 3PZ 0.15497 0.19047 -0.09333 -0.21820 0.26908 111 15 H 1S -0.03300 0.00280 -0.03300 -0.17677 0.12651 112 2S -0.14684 -0.05163 -0.14684 -0.14790 0.18778 113 3PX -0.19047 0.09333 0.15497 -0.21820 0.19966 114 3PY -0.18711 -0.12641 -0.18711 -0.21596 0.14966 115 3PZ 0.15497 0.09333 -0.19047 -0.21820 0.14873 116 16 H 1S -0.00280 0.03300 -0.03300 -0.17677 0.12651 117 2S 0.05163 0.14684 -0.14684 -0.14790 0.18778 118 3PX -0.09333 0.19047 0.15497 -0.21820 0.19966 119 3PY 0.09333 0.15497 0.19047 0.21820 -0.14873 120 3PZ -0.12641 -0.18711 0.18711 0.21596 -0.14966 121 17 N 1S 0.00000 0.00000 0.00000 -0.03843 0.00000 122 2S 0.00000 0.00000 0.00000 0.19032 0.00000 123 2PX 0.00000 0.00000 -0.04190 0.00000 0.12558 124 2PY 0.00000 -0.04190 0.00000 0.00000 0.00000 125 2PZ -0.04190 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.07020 0.00000 127 3PX 0.00000 0.00000 0.62440 0.00000 0.35941 128 3PY 0.00000 0.62440 0.00000 0.00000 0.00000 129 3PZ 0.62440 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.05003 0.00000 131 4YY 0.00000 0.00000 0.00000 -0.05003 0.00000 132 4ZZ 0.00000 0.00000 0.00000 -0.05003 0.00000 133 4XY 0.60011 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.60011 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.60011 0.00000 0.34990 121 122 123 124 125 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 3.03763 3.03763 3.20525 3.20525 3.20525 1 1 C 1S -0.05673 -0.05673 0.00000 0.00000 0.00000 2 2S 0.44399 0.44399 0.00000 0.00000 0.00000 3 2PX 0.18706 0.18706 0.31288 0.31288 0.00000 4 2PY 0.03558 0.18706 0.00000 -0.31288 0.31288 5 2PZ 0.18706 0.03558 -0.31288 0.00000 -0.31288 6 3S 0.38479 0.38479 0.00000 0.00000 0.00000 7 3PX 0.18540 0.18540 0.36041 0.36041 0.00000 8 3PY 0.13530 0.18540 0.00000 -0.36041 0.36041 9 3PZ 0.18540 0.13530 -0.36041 0.00000 -0.36041 10 4XX -0.03517 -0.03517 -0.02437 -0.02437 0.00000 11 4YY -0.12606 -0.03517 0.00000 0.02437 -0.02437 12 4ZZ -0.03517 -0.12606 0.02437 0.00000 0.02437 13 4XY -0.25891 -0.11970 0.40205 0.00000 0.40205 14 4XZ -0.11970 -0.25891 0.00000 0.40205 -0.40205 15 4YZ -0.25891 -0.25891 -0.40205 -0.40205 0.00000 16 2 H 1S -0.12651 -0.12651 0.35493 0.35493 0.00000 17 2S -0.18778 -0.18778 0.34224 0.34224 0.00000 18 3PX -0.14966 -0.14966 0.29133 0.29133 0.00000 19 3PY 0.19966 0.14873 -0.29868 -0.28616 -0.01815 20 3PZ 0.14873 0.19966 -0.28616 -0.29868 0.01815 21 3 H 1S -0.21862 -0.12651 0.00000 -0.35493 0.35493 22 2S -0.30818 -0.18778 0.00000 -0.34224 0.34224 23 3PX 0.26908 0.14873 -0.01815 0.28616 -0.29868 24 3PY -0.31478 -0.14966 0.00000 -0.29133 0.29133 25 3PZ 0.26908 0.19966 0.01815 0.29868 -0.28616 26 4 H 1S -0.12651 -0.21862 -0.35493 0.00000 -0.35493 27 2S -0.18778 -0.30818 -0.34224 0.00000 -0.34224 28 3PX 0.14873 0.26908 0.28616 -0.01815 0.29868 29 3PY 0.19966 0.26908 0.29868 0.01815 0.28616 30 3PZ -0.14966 -0.31478 -0.29133 0.00000 -0.29133 31 5 C 1S 0.05673 -0.05673 0.00000 0.00000 0.00000 32 2S -0.44399 0.44399 0.00000 0.00000 0.00000 33 2PX 0.18706 -0.18706 0.31288 -0.31288 0.00000 34 2PY 0.03558 -0.18706 0.00000 0.31288 0.31288 35 2PZ -0.18706 0.03558 0.31288 0.00000 0.31288 36 3S -0.38479 0.38479 0.00000 0.00000 0.00000 37 3PX 0.18540 -0.18540 0.36041 -0.36041 0.00000 38 3PY 0.13530 -0.18540 0.00000 0.36041 0.36041 39 3PZ -0.18540 0.13530 0.36041 0.00000 0.36041 40 4XX 0.03517 -0.03517 0.02437 -0.02437 0.00000 41 4YY 0.12606 -0.03517 0.00000 0.02437 0.02437 42 4ZZ 0.03517 -0.12606 -0.02437 0.00000 -0.02437 43 4XY 0.25891 -0.11970 -0.40205 0.00000 -0.40205 44 4XZ -0.11970 0.25891 0.00000 -0.40205 -0.40205 45 4YZ -0.25891 0.25891 -0.40205 0.40205 0.00000 46 6 H 1S 0.21862 -0.12651 0.00000 -0.35493 -0.35493 47 2S 0.30818 -0.18778 0.00000 -0.34224 -0.34224 48 3PX 0.26908 -0.14873 -0.01815 -0.28616 -0.29868 49 3PY -0.31478 0.14966 0.00000 0.29133 0.29133 50 3PZ -0.26908 0.19966 -0.01815 0.29868 0.28616 51 7 H 1S 0.12651 -0.21862 0.35493 0.00000 0.35493 52 2S 0.18778 -0.30818 0.34224 0.00000 0.34224 53 3PX 0.14873 -0.26908 0.28616 0.01815 0.29868 54 3PY 0.19966 -0.26908 0.29868 -0.01815 0.28616 55 3PZ 0.14966 -0.31478 0.29133 0.00000 0.29133 56 8 H 1S 0.12651 -0.12651 -0.35493 0.35493 0.00000 57 2S 0.18778 -0.18778 -0.34224 0.34224 0.00000 58 3PX -0.14966 0.14966 0.29133 -0.29133 0.00000 59 3PY 0.19966 -0.14873 -0.29868 0.28616 -0.01815 60 3PZ -0.14873 0.19966 0.28616 -0.29868 -0.01815 61 9 C 1S 0.05673 0.05673 0.00000 0.00000 0.00000 62 2S -0.44399 -0.44399 0.00000 0.00000 0.00000 63 2PX -0.18706 -0.18706 -0.31288 -0.31288 0.00000 64 2PY 0.03558 0.18706 0.00000 -0.31288 -0.31288 65 2PZ 0.18706 0.03558 -0.31288 0.00000 0.31288 66 3S -0.38479 -0.38479 0.00000 0.00000 0.00000 67 3PX -0.18540 -0.18540 -0.36041 -0.36041 0.00000 68 3PY 0.13530 0.18540 0.00000 -0.36041 -0.36041 69 3PZ 0.18540 0.13530 -0.36041 0.00000 0.36041 70 4XX 0.03517 0.03517 0.02437 0.02437 0.00000 71 4YY 0.12606 0.03517 0.00000 -0.02437 -0.02437 72 4ZZ 0.03517 0.12606 -0.02437 0.00000 0.02437 73 4XY -0.25891 -0.11970 0.40205 0.00000 -0.40205 74 4XZ -0.11970 -0.25891 0.00000 0.40205 0.40205 75 4YZ 0.25891 0.25891 0.40205 0.40205 0.00000 76 10 H 1S 0.12651 0.12651 -0.35493 -0.35493 0.00000 77 2S 0.18778 0.18778 -0.34224 -0.34224 0.00000 78 3PX 0.14966 0.14966 -0.29133 -0.29133 0.00000 79 3PY 0.19966 0.14873 -0.29868 -0.28616 0.01815 80 3PZ 0.14873 0.19966 -0.28616 -0.29868 -0.01815 81 11 H 1S 0.21862 0.12651 0.00000 0.35493 0.35493 82 2S 0.30818 0.18778 0.00000 0.34224 0.34224 83 3PX -0.26908 -0.14873 0.01815 -0.28616 -0.29868 84 3PY -0.31478 -0.14966 0.00000 -0.29133 -0.29133 85 3PZ 0.26908 0.19966 0.01815 0.29868 0.28616 86 12 H 1S 0.12651 0.21862 0.35493 0.00000 -0.35493 87 2S 0.18778 0.30818 0.34224 0.00000 -0.34224 88 3PX -0.14873 -0.26908 -0.28616 0.01815 0.29868 89 3PY 0.19966 0.26908 0.29868 0.01815 -0.28616 90 3PZ -0.14966 -0.31478 -0.29133 0.00000 0.29133 91 13 C 1S -0.05673 0.05673 0.00000 0.00000 0.00000 92 2S 0.44399 -0.44399 0.00000 0.00000 0.00000 93 2PX -0.18706 0.18706 -0.31288 0.31288 0.00000 94 2PY 0.03558 -0.18706 0.00000 0.31288 -0.31288 95 2PZ -0.18706 0.03558 0.31288 0.00000 -0.31288 96 3S 0.38479 -0.38479 0.00000 0.00000 0.00000 97 3PX -0.18540 0.18540 -0.36041 0.36041 0.00000 98 3PY 0.13530 -0.18540 0.00000 0.36041 -0.36041 99 3PZ -0.18540 0.13530 0.36041 0.00000 -0.36041 100 4XX -0.03517 0.03517 -0.02437 0.02437 0.00000 101 4YY -0.12606 0.03517 0.00000 -0.02437 0.02437 102 4ZZ -0.03517 0.12606 0.02437 0.00000 -0.02437 103 4XY 0.25891 -0.11970 -0.40205 0.00000 0.40205 104 4XZ -0.11970 0.25891 0.00000 -0.40205 0.40205 105 4YZ 0.25891 -0.25891 0.40205 -0.40205 0.00000 106 14 H 1S -0.12651 0.12651 0.35493 -0.35493 0.00000 107 2S -0.18778 0.18778 0.34224 -0.34224 0.00000 108 3PX 0.14966 -0.14966 -0.29133 0.29133 0.00000 109 3PY 0.19966 -0.14873 -0.29868 0.28616 0.01815 110 3PZ -0.14873 0.19966 0.28616 -0.29868 0.01815 111 15 H 1S -0.21862 0.12651 0.00000 0.35493 -0.35493 112 2S -0.30818 0.18778 0.00000 0.34224 -0.34224 113 3PX -0.26908 0.14873 0.01815 0.28616 -0.29868 114 3PY -0.31478 0.14966 0.00000 0.29133 -0.29133 115 3PZ -0.26908 0.19966 -0.01815 0.29868 -0.28616 116 16 H 1S -0.12651 0.21862 -0.35493 0.00000 0.35493 117 2S -0.18778 0.30818 -0.34224 0.00000 0.34224 118 3PX -0.14873 0.26908 -0.28616 -0.01815 0.29868 119 3PY 0.19966 -0.26908 0.29868 -0.01815 -0.28616 120 3PZ 0.14966 -0.31478 0.29133 0.00000 -0.29133 121 17 N 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 0.12558 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.12558 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 0.35941 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.35941 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.34990 0.00000 0.00000 0.00000 134 4XZ 0.34990 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23327 3.23327 3.23327 3.32453 3.32453 1 1 C 1S -0.01843 -0.01843 -0.01843 0.00000 0.00000 2 2S -0.00381 -0.00381 -0.00381 0.00000 0.00000 3 2PX -0.41004 0.10550 0.10550 -0.34106 0.04915 4 2PY 0.10550 -0.41004 0.10550 0.21310 0.27079 5 2PZ 0.10550 0.10550 -0.41004 0.12796 -0.31994 6 3S 0.30681 0.30681 0.30681 0.00000 0.00000 7 3PX -0.33718 0.00260 0.00260 -0.26820 0.03865 8 3PY 0.00260 -0.33718 0.00260 0.16758 0.21294 9 3PZ 0.00260 0.00260 -0.33718 0.10063 -0.25160 10 4XX -0.04310 -0.06850 -0.06850 -0.03954 0.00570 11 4YY -0.06850 -0.04310 -0.06850 0.02471 0.03139 12 4ZZ -0.06850 -0.06850 -0.04310 0.01484 -0.03709 13 4XY -0.14479 -0.14479 0.55097 -0.19293 0.48238 14 4XZ -0.14479 0.55097 -0.14479 -0.32129 -0.40827 15 4YZ 0.55097 -0.14479 -0.14479 0.51422 -0.07411 16 2 H 1S -0.36255 0.22532 0.22532 -0.38694 0.05577 17 2S -0.22207 0.14619 0.14619 -0.33230 0.04789 18 3PX -0.26637 0.19120 0.19120 -0.34199 0.04929 19 3PY 0.27543 -0.22314 -0.20942 0.31597 -0.05240 20 3PZ 0.27543 -0.20942 -0.22314 0.31791 -0.03896 21 3 H 1S 0.22532 -0.36255 0.22532 0.24177 0.30722 22 2S 0.14619 -0.22207 0.14619 0.20762 0.26383 23 3PX -0.22314 0.27543 -0.20942 -0.19269 -0.25584 24 3PY 0.19120 -0.26637 0.19120 0.21368 0.27153 25 3PZ -0.20942 0.27543 -0.22314 -0.20336 -0.24744 26 4 H 1S 0.22532 0.22532 -0.36255 0.14518 -0.36298 27 2S 0.14619 0.14619 -0.22207 0.12467 -0.31172 28 3PX -0.22314 -0.20942 0.27543 -0.11261 0.29984 29 3PY -0.20942 -0.22314 0.27543 -0.12521 0.29480 30 3PZ 0.19120 0.19120 -0.26637 0.12831 -0.32081 31 5 C 1S 0.01843 0.01843 -0.01843 0.00000 0.00000 32 2S 0.00381 0.00381 -0.00381 0.00000 0.00000 33 2PX -0.41004 0.10550 -0.10550 0.34106 -0.04915 34 2PY 0.10550 -0.41004 -0.10550 -0.21310 -0.27079 35 2PZ -0.10550 -0.10550 -0.41004 0.12796 -0.31994 36 3S -0.30681 -0.30681 0.30681 0.00000 0.00000 37 3PX -0.33718 0.00260 -0.00260 0.26820 -0.03865 38 3PY 0.00260 -0.33718 -0.00260 -0.16758 -0.21294 39 3PZ -0.00260 -0.00260 -0.33718 0.10063 -0.25160 40 4XX 0.04310 0.06850 -0.06850 -0.03954 0.00570 41 4YY 0.06850 0.04310 -0.06850 0.02471 0.03139 42 4ZZ 0.06850 0.06850 -0.04310 0.01484 -0.03709 43 4XY 0.14479 0.14479 0.55097 -0.19293 0.48238 44 4XZ -0.14479 0.55097 0.14479 0.32129 0.40827 45 4YZ 0.55097 -0.14479 0.14479 -0.51422 0.07411 46 6 H 1S -0.22532 0.36255 0.22532 0.24177 0.30722 47 2S -0.14619 0.22207 0.14619 0.20762 0.26383 48 3PX -0.22314 0.27543 0.20942 0.19269 0.25584 49 3PY 0.19120 -0.26637 -0.19120 -0.21368 -0.27153 50 3PZ 0.20942 -0.27543 -0.22314 -0.20336 -0.24744 51 7 H 1S -0.22532 -0.22532 -0.36255 0.14518 -0.36298 52 2S -0.14619 -0.14619 -0.22207 0.12467 -0.31172 53 3PX -0.22314 -0.20942 -0.27543 0.11261 -0.29984 54 3PY -0.20942 -0.22314 -0.27543 0.12521 -0.29480 55 3PZ -0.19120 -0.19120 -0.26637 0.12831 -0.32081 56 8 H 1S 0.36255 -0.22532 0.22532 -0.38694 0.05577 57 2S 0.22207 -0.14619 0.14619 -0.33230 0.04789 58 3PX -0.26637 0.19120 -0.19120 0.34199 -0.04929 59 3PY 0.27543 -0.22314 0.20942 -0.31597 0.05240 60 3PZ -0.27543 0.20942 -0.22314 0.31791 -0.03896 61 9 C 1S -0.01843 0.01843 0.01843 0.00000 0.00000 62 2S -0.00381 0.00381 0.00381 0.00000 0.00000 63 2PX -0.41004 -0.10550 -0.10550 -0.34106 0.04915 64 2PY -0.10550 -0.41004 0.10550 -0.21310 -0.27079 65 2PZ -0.10550 0.10550 -0.41004 -0.12796 0.31994 66 3S 0.30681 -0.30681 -0.30681 0.00000 0.00000 67 3PX -0.33718 -0.00260 -0.00260 -0.26820 0.03865 68 3PY -0.00260 -0.33718 0.00260 -0.16758 -0.21294 69 3PZ -0.00260 0.00260 -0.33718 -0.10063 0.25160 70 4XX -0.04310 0.06850 0.06850 -0.03954 0.00570 71 4YY -0.06850 0.04310 0.06850 0.02471 0.03139 72 4ZZ -0.06850 0.06850 0.04310 0.01484 -0.03709 73 4XY 0.14479 -0.14479 0.55097 0.19293 -0.48238 74 4XZ 0.14479 0.55097 -0.14479 0.32129 0.40827 75 4YZ 0.55097 0.14479 0.14479 0.51422 -0.07411 76 10 H 1S -0.36255 -0.22532 -0.22532 -0.38694 0.05577 77 2S -0.22207 -0.14619 -0.14619 -0.33230 0.04789 78 3PX -0.26637 -0.19120 -0.19120 -0.34199 0.04929 79 3PY -0.27543 -0.22314 -0.20942 -0.31597 0.05240 80 3PZ -0.27543 -0.20942 -0.22314 -0.31791 0.03896 81 11 H 1S 0.22532 0.36255 -0.22532 0.24177 0.30722 82 2S 0.14619 0.22207 -0.14619 0.20762 0.26383 83 3PX -0.22314 -0.27543 0.20942 -0.19269 -0.25584 84 3PY -0.19120 -0.26637 0.19120 -0.21368 -0.27153 85 3PZ 0.20942 0.27543 -0.22314 0.20336 0.24744 86 12 H 1S 0.22532 -0.22532 0.36255 0.14518 -0.36298 87 2S 0.14619 -0.14619 0.22207 0.12467 -0.31172 88 3PX -0.22314 0.20942 -0.27543 -0.11261 0.29984 89 3PY 0.20942 -0.22314 0.27543 0.12521 -0.29480 90 3PZ -0.19120 0.19120 -0.26637 -0.12831 0.32081 91 13 C 1S 0.01843 -0.01843 0.01843 0.00000 0.00000 92 2S 0.00381 -0.00381 0.00381 0.00000 0.00000 93 2PX -0.41004 -0.10550 0.10550 0.34106 -0.04915 94 2PY -0.10550 -0.41004 -0.10550 0.21310 0.27079 95 2PZ 0.10550 -0.10550 -0.41004 -0.12796 0.31994 96 3S -0.30681 0.30681 -0.30681 0.00000 0.00000 97 3PX -0.33718 -0.00260 0.00260 0.26820 -0.03865 98 3PY -0.00260 -0.33718 -0.00260 0.16758 0.21294 99 3PZ 0.00260 -0.00260 -0.33718 -0.10063 0.25160 100 4XX 0.04310 -0.06850 0.06850 -0.03954 0.00570 101 4YY 0.06850 -0.04310 0.06850 0.02471 0.03139 102 4ZZ 0.06850 -0.06850 0.04310 0.01484 -0.03709 103 4XY -0.14479 0.14479 0.55097 0.19293 -0.48238 104 4XZ 0.14479 0.55097 0.14479 -0.32129 -0.40827 105 4YZ 0.55097 0.14479 -0.14479 -0.51422 0.07411 106 14 H 1S 0.36255 0.22532 -0.22532 -0.38694 0.05577 107 2S 0.22207 0.14619 -0.14619 -0.33230 0.04789 108 3PX -0.26637 -0.19120 0.19120 0.34199 -0.04929 109 3PY -0.27543 -0.22314 0.20942 0.31597 -0.05240 110 3PZ 0.27543 0.20942 -0.22314 -0.31791 0.03896 111 15 H 1S -0.22532 -0.36255 -0.22532 0.24177 0.30722 112 2S -0.14619 -0.22207 -0.14619 0.20762 0.26383 113 3PX -0.22314 -0.27543 -0.20942 0.19269 0.25584 114 3PY -0.19120 -0.26637 -0.19120 0.21368 0.27153 115 3PZ -0.20942 -0.27543 -0.22314 0.20336 0.24744 116 16 H 1S -0.22532 0.22532 0.36255 0.14518 -0.36298 117 2S -0.14619 0.14619 0.22207 0.12467 -0.31172 118 3PX -0.22314 0.20942 0.27543 0.11261 -0.29984 119 3PY 0.20942 -0.22314 -0.27543 -0.12521 0.29480 120 3PZ 0.19120 -0.19120 -0.26637 -0.12831 0.32081 121 17 N 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 0.02404 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.02404 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.02404 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.51104 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 -0.51104 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.51104 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.18310 0.02639 131 4YY 0.00000 0.00000 0.00000 0.11440 0.14538 132 4ZZ 0.00000 0.00000 0.00000 0.06870 -0.17176 133 4XY 0.00000 0.00000 -0.27771 0.00000 0.00000 134 4XZ 0.00000 -0.27771 0.00000 0.00000 0.00000 135 4YZ -0.27771 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 (A1)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 3.96315 4.31130 4.33172 4.33172 4.33172 1 1 C 1S -0.09712 0.20466 -0.25708 -0.25708 -0.25708 2 2S 0.66394 -1.34362 1.26359 1.26359 1.26359 3 2PX -0.02254 0.02106 -0.02662 -0.02662 0.03758 4 2PY -0.02254 0.02106 0.03758 -0.02662 -0.02662 5 2PZ -0.02254 0.02106 -0.02662 0.03758 -0.02662 6 3S -0.80002 -1.16640 1.33825 1.33825 1.33825 7 3PX 0.20957 0.05599 0.00745 0.00745 -0.34691 8 3PY 0.20957 0.05599 -0.34691 0.00745 0.00745 9 3PZ 0.20957 0.05599 0.00745 -0.34691 0.00745 10 4XX -0.41107 0.92680 -1.04827 -1.04827 -1.01663 11 4YY -0.41107 0.92680 -1.01663 -1.04827 -1.04827 12 4ZZ -0.41107 0.92680 -1.04827 -1.01663 -1.04827 13 4XY 0.12992 0.01677 0.08015 -0.02702 0.08015 14 4XZ 0.12992 0.01677 -0.02702 0.08015 0.08015 15 4YZ 0.12992 0.01677 0.08015 0.08015 -0.02702 16 2 H 1S 0.15527 -0.09961 0.11235 0.11235 0.10738 17 2S 0.02940 0.18073 -0.12283 -0.12283 -0.31389 18 3PX 0.08152 -0.07201 0.11071 0.11071 0.14682 19 3PY -0.04839 0.08228 -0.05147 -0.10401 -0.10844 20 3PZ -0.04839 0.08228 -0.10401 -0.05147 -0.10844 21 3 H 1S 0.15527 -0.09961 0.10738 0.11235 0.11235 22 2S 0.02940 0.18073 -0.31389 -0.12283 -0.12283 23 3PX -0.04839 0.08228 -0.10844 -0.10401 -0.05147 24 3PY 0.08152 -0.07201 0.14682 0.11071 0.11071 25 3PZ -0.04839 0.08228 -0.10844 -0.05147 -0.10401 26 4 H 1S 0.15527 -0.09961 0.11235 0.10738 0.11235 27 2S 0.02940 0.18073 -0.12283 -0.31389 -0.12283 28 3PX -0.04839 0.08228 -0.10401 -0.10844 -0.05147 29 3PY -0.04839 0.08228 -0.05147 -0.10844 -0.10401 30 3PZ 0.08152 -0.07201 0.11071 0.14682 0.11071 31 5 C 1S -0.09712 0.20466 0.25708 -0.25708 0.25708 32 2S 0.66394 -1.34362 -1.26359 1.26359 -1.26359 33 2PX 0.02254 -0.02106 -0.02662 0.02662 0.03758 34 2PY 0.02254 -0.02106 0.03758 0.02662 -0.02662 35 2PZ -0.02254 0.02106 0.02662 0.03758 0.02662 36 3S -0.80002 -1.16640 -1.33825 1.33825 -1.33825 37 3PX -0.20957 -0.05599 0.00745 -0.00745 -0.34691 38 3PY -0.20957 -0.05599 -0.34691 -0.00745 0.00745 39 3PZ 0.20957 0.05599 -0.00745 -0.34691 -0.00745 40 4XX -0.41107 0.92680 1.04827 -1.04827 1.01663 41 4YY -0.41107 0.92680 1.01663 -1.04827 1.04827 42 4ZZ -0.41107 0.92680 1.04827 -1.01663 1.04827 43 4XY 0.12992 0.01677 -0.08015 -0.02702 -0.08015 44 4XZ -0.12992 -0.01677 -0.02702 -0.08015 0.08015 45 4YZ -0.12992 -0.01677 0.08015 -0.08015 -0.02702 46 6 H 1S 0.15527 -0.09961 -0.10738 0.11235 -0.11235 47 2S 0.02940 0.18073 0.31389 -0.12283 0.12283 48 3PX 0.04839 -0.08228 -0.10844 0.10401 -0.05147 49 3PY -0.08152 0.07201 0.14682 -0.11071 0.11071 50 3PZ -0.04839 0.08228 0.10844 -0.05147 0.10401 51 7 H 1S 0.15527 -0.09961 -0.11235 0.10738 -0.11235 52 2S 0.02940 0.18073 0.12283 -0.31389 0.12283 53 3PX 0.04839 -0.08228 -0.10401 0.10844 -0.05147 54 3PY 0.04839 -0.08228 -0.05147 0.10844 -0.10401 55 3PZ 0.08152 -0.07201 -0.11071 0.14682 -0.11071 56 8 H 1S 0.15527 -0.09961 -0.11235 0.11235 -0.10738 57 2S 0.02940 0.18073 0.12283 -0.12283 0.31389 58 3PX -0.08152 0.07201 0.11071 -0.11071 0.14682 59 3PY 0.04839 -0.08228 -0.05147 0.10401 -0.10844 60 3PZ -0.04839 0.08228 0.10401 -0.05147 0.10844 61 9 C 1S -0.09712 0.20466 0.25708 0.25708 -0.25708 62 2S 0.66394 -1.34362 -1.26359 -1.26359 1.26359 63 2PX -0.02254 0.02106 0.02662 0.02662 0.03758 64 2PY 0.02254 -0.02106 0.03758 -0.02662 0.02662 65 2PZ 0.02254 -0.02106 -0.02662 0.03758 0.02662 66 3S -0.80002 -1.16640 -1.33825 -1.33825 1.33825 67 3PX 0.20957 0.05599 -0.00745 -0.00745 -0.34691 68 3PY -0.20957 -0.05599 -0.34691 0.00745 -0.00745 69 3PZ -0.20957 -0.05599 0.00745 -0.34691 -0.00745 70 4XX -0.41107 0.92680 1.04827 1.04827 -1.01663 71 4YY -0.41107 0.92680 1.01663 1.04827 -1.04827 72 4ZZ -0.41107 0.92680 1.04827 1.01663 -1.04827 73 4XY -0.12992 -0.01677 0.08015 -0.02702 -0.08015 74 4XZ -0.12992 -0.01677 -0.02702 0.08015 -0.08015 75 4YZ 0.12992 0.01677 -0.08015 -0.08015 -0.02702 76 10 H 1S 0.15527 -0.09961 -0.11235 -0.11235 0.10738 77 2S 0.02940 0.18073 0.12283 0.12283 -0.31389 78 3PX 0.08152 -0.07201 -0.11071 -0.11071 0.14682 79 3PY 0.04839 -0.08228 -0.05147 -0.10401 0.10844 80 3PZ 0.04839 -0.08228 -0.10401 -0.05147 0.10844 81 11 H 1S 0.15527 -0.09961 -0.10738 -0.11235 0.11235 82 2S 0.02940 0.18073 0.31389 0.12283 -0.12283 83 3PX -0.04839 0.08228 0.10844 0.10401 -0.05147 84 3PY -0.08152 0.07201 0.14682 0.11071 -0.11071 85 3PZ 0.04839 -0.08228 -0.10844 -0.05147 0.10401 86 12 H 1S 0.15527 -0.09961 -0.11235 -0.10738 0.11235 87 2S 0.02940 0.18073 0.12283 0.31389 -0.12283 88 3PX -0.04839 0.08228 0.10401 0.10844 -0.05147 89 3PY 0.04839 -0.08228 -0.05147 -0.10844 0.10401 90 3PZ -0.08152 0.07201 0.11071 0.14682 -0.11071 91 13 C 1S -0.09712 0.20466 -0.25708 0.25708 0.25708 92 2S 0.66394 -1.34362 1.26359 -1.26359 -1.26359 93 2PX 0.02254 -0.02106 0.02662 -0.02662 0.03758 94 2PY -0.02254 0.02106 0.03758 0.02662 0.02662 95 2PZ 0.02254 -0.02106 0.02662 0.03758 -0.02662 96 3S -0.80002 -1.16640 1.33825 -1.33825 -1.33825 97 3PX -0.20957 -0.05599 -0.00745 0.00745 -0.34691 98 3PY 0.20957 0.05599 -0.34691 -0.00745 -0.00745 99 3PZ -0.20957 -0.05599 -0.00745 -0.34691 0.00745 100 4XX -0.41107 0.92680 -1.04827 1.04827 1.01663 101 4YY -0.41107 0.92680 -1.01663 1.04827 1.04827 102 4ZZ -0.41107 0.92680 -1.04827 1.01663 1.04827 103 4XY -0.12992 -0.01677 -0.08015 -0.02702 0.08015 104 4XZ 0.12992 0.01677 -0.02702 -0.08015 -0.08015 105 4YZ -0.12992 -0.01677 -0.08015 0.08015 -0.02702 106 14 H 1S 0.15527 -0.09961 0.11235 -0.11235 -0.10738 107 2S 0.02940 0.18073 -0.12283 0.12283 0.31389 108 3PX -0.08152 0.07201 -0.11071 0.11071 0.14682 109 3PY -0.04839 0.08228 -0.05147 0.10401 0.10844 110 3PZ 0.04839 -0.08228 0.10401 -0.05147 -0.10844 111 15 H 1S 0.15527 -0.09961 0.10738 -0.11235 -0.11235 112 2S 0.02940 0.18073 -0.31389 0.12283 0.12283 113 3PX 0.04839 -0.08228 0.10844 -0.10401 -0.05147 114 3PY 0.08152 -0.07201 0.14682 -0.11071 -0.11071 115 3PZ 0.04839 -0.08228 0.10844 -0.05147 -0.10401 116 16 H 1S 0.15527 -0.09961 0.11235 -0.10738 -0.11235 117 2S 0.02940 0.18073 -0.12283 0.31389 0.12283 118 3PX 0.04839 -0.08228 0.10401 -0.10844 -0.05147 119 3PY -0.04839 0.08228 -0.05147 0.10844 0.10401 120 3PZ -0.08152 0.07201 -0.11071 0.14682 0.11071 121 17 N 1S -0.52075 -0.23082 0.00000 0.00000 0.00000 122 2S 0.33889 0.44260 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 -0.01448 124 2PY 0.00000 0.00000 -0.01448 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.01448 0.00000 126 3S 5.35102 2.48710 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.12490 128 3PY 0.00000 0.00000 0.12490 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.12490 0.00000 130 4XX -1.58653 -0.86790 0.00000 0.00000 0.00000 131 4YY -1.58653 -0.86790 0.00000 0.00000 0.00000 132 4ZZ -1.58653 -0.86790 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.20340 0.00000 134 4XZ 0.00000 0.00000 0.20340 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.20340 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.05908 0.31572 3 2PX -0.00989 0.01630 0.39269 4 2PY -0.00989 0.01630 -0.04564 0.39269 5 2PZ -0.00989 0.01630 -0.04564 -0.04564 0.39269 6 3S -0.17759 0.28729 0.04313 0.04313 0.04313 7 3PX -0.00098 0.00416 0.16217 -0.03888 -0.03888 8 3PY -0.00098 0.00416 -0.03888 0.16217 -0.03888 9 3PZ -0.00098 0.00416 -0.03888 -0.03888 0.16217 10 4XX -0.01402 -0.00796 -0.00396 0.00053 0.00053 11 4YY -0.01402 -0.00796 0.00053 -0.00396 0.00053 12 4ZZ -0.01402 -0.00796 0.00053 0.00053 -0.00396 13 4XY 0.00003 -0.00028 -0.00115 -0.00115 -0.02167 14 4XZ 0.00003 -0.00028 -0.00115 -0.02167 -0.00115 15 4YZ 0.00003 -0.00028 -0.02167 -0.00115 -0.00115 16 2 H 1S -0.05842 0.11410 -0.16923 0.15090 0.15090 17 2S -0.01082 0.03057 -0.12493 0.10989 0.10989 18 3PX -0.00368 0.00660 0.00196 0.00326 0.00326 19 3PY 0.00309 -0.00581 0.00473 0.00120 -0.00636 20 3PZ 0.00309 -0.00581 0.00473 -0.00636 0.00120 21 3 H 1S -0.05842 0.11410 0.15090 -0.16923 0.15090 22 2S -0.01082 0.03057 0.10989 -0.12493 0.10989 23 3PX 0.00309 -0.00581 0.00120 0.00473 -0.00636 24 3PY -0.00368 0.00660 0.00326 0.00196 0.00326 25 3PZ 0.00309 -0.00581 -0.00636 0.00473 0.00120 26 4 H 1S -0.05842 0.11410 0.15090 0.15090 -0.16923 27 2S -0.01082 0.03057 0.10989 0.10989 -0.12493 28 3PX 0.00309 -0.00581 0.00120 -0.00636 0.00473 29 3PY 0.00309 -0.00581 -0.00636 0.00120 0.00473 30 3PZ -0.00368 0.00660 0.00326 0.00326 0.00196 31 5 C 1S -0.00341 0.00556 -0.00827 -0.00827 0.00334 32 2S 0.00556 -0.01314 0.01910 0.01910 -0.00787 33 2PX 0.00827 -0.01910 0.01545 0.03941 0.00395 34 2PY 0.00827 -0.01910 0.03941 0.01545 0.00395 35 2PZ 0.00334 -0.00787 -0.00395 -0.00395 -0.00850 36 3S 0.01192 -0.01696 0.04000 0.04000 -0.03429 37 3PX 0.00626 -0.00953 0.00400 0.02794 0.00334 38 3PY 0.00626 -0.00953 0.02794 0.00400 0.00334 39 3PZ 0.00593 -0.00971 -0.00313 -0.00313 0.00656 40 4XX -0.00065 0.00106 -0.00240 -0.00298 -0.00147 41 4YY -0.00065 0.00106 -0.00298 -0.00240 -0.00147 42 4ZZ 0.00003 -0.00070 0.00320 0.00320 0.00298 43 4XY -0.00071 0.00181 -0.00436 -0.00436 -0.00116 44 4XZ -0.00093 0.00212 -0.00267 -0.00336 -0.00026 45 4YZ -0.00093 0.00212 -0.00336 -0.00267 -0.00026 46 6 H 1S 0.00378 -0.00865 0.01608 0.00448 -0.00229 47 2S 0.00095 -0.00414 0.00219 0.00950 0.00570 48 3PX 0.00007 -0.00047 0.00042 0.00098 0.00038 49 3PY -0.00016 0.00014 -0.00041 0.00075 0.00074 50 3PZ -0.00024 0.00031 -0.00054 0.00009 0.00025 51 7 H 1S -0.00759 0.01739 -0.02492 -0.02492 -0.00649 52 2S -0.00750 0.01904 -0.03835 -0.03835 -0.00080 53 3PX -0.00008 0.00022 -0.00011 0.00024 -0.00025 54 3PY -0.00008 0.00022 0.00024 -0.00011 -0.00025 55 3PZ 0.00015 -0.00021 -0.00026 -0.00026 -0.00006 56 8 H 1S 0.00378 -0.00865 0.00448 0.01608 -0.00229 57 2S 0.00095 -0.00414 0.00950 0.00219 0.00570 58 3PX -0.00016 0.00014 0.00075 -0.00041 0.00074 59 3PY 0.00007 -0.00047 0.00098 0.00042 0.00038 60 3PZ -0.00024 0.00031 0.00009 -0.00054 0.00025 61 9 C 1S -0.00341 0.00556 0.00334 -0.00827 -0.00827 62 2S 0.00556 -0.01314 -0.00787 0.01910 0.01910 63 2PX 0.00334 -0.00787 -0.00850 -0.00395 -0.00395 64 2PY 0.00827 -0.01910 0.00395 0.01545 0.03941 65 2PZ 0.00827 -0.01910 0.00395 0.03941 0.01545 66 3S 0.01192 -0.01696 -0.03429 0.04000 0.04000 67 3PX 0.00593 -0.00971 0.00656 -0.00313 -0.00313 68 3PY 0.00626 -0.00953 0.00334 0.00400 0.02794 69 3PZ 0.00626 -0.00953 0.00334 0.02794 0.00400 70 4XX 0.00003 -0.00070 0.00298 0.00320 0.00320 71 4YY -0.00065 0.00106 -0.00147 -0.00240 -0.00298 72 4ZZ -0.00065 0.00106 -0.00147 -0.00298 -0.00240 73 4XY -0.00093 0.00212 -0.00026 -0.00267 -0.00336 74 4XZ -0.00093 0.00212 -0.00026 -0.00336 -0.00267 75 4YZ -0.00071 0.00181 -0.00116 -0.00436 -0.00436 76 10 H 1S -0.00759 0.01739 -0.00649 -0.02492 -0.02492 77 2S -0.00750 0.01904 -0.00080 -0.03835 -0.03835 78 3PX 0.00015 -0.00021 -0.00006 -0.00026 -0.00026 79 3PY -0.00008 0.00022 -0.00025 -0.00011 0.00024 80 3PZ -0.00008 0.00022 -0.00025 0.00024 -0.00011 81 11 H 1S 0.00378 -0.00865 -0.00229 0.00448 0.01608 82 2S 0.00095 -0.00414 0.00570 0.00950 0.00219 83 3PX -0.00024 0.00031 0.00025 0.00009 -0.00054 84 3PY -0.00016 0.00014 0.00074 0.00075 -0.00041 85 3PZ 0.00007 -0.00047 0.00038 0.00098 0.00042 86 12 H 1S 0.00378 -0.00865 -0.00229 0.01608 0.00448 87 2S 0.00095 -0.00414 0.00570 0.00219 0.00950 88 3PX -0.00024 0.00031 0.00025 -0.00054 0.00009 89 3PY 0.00007 -0.00047 0.00038 0.00042 0.00098 90 3PZ -0.00016 0.00014 0.00074 -0.00041 0.00075 91 13 C 1S -0.00341 0.00556 -0.00827 0.00334 -0.00827 92 2S 0.00556 -0.01314 0.01910 -0.00787 0.01910 93 2PX 0.00827 -0.01910 0.01545 0.00395 0.03941 94 2PY 0.00334 -0.00787 -0.00395 -0.00850 -0.00395 95 2PZ 0.00827 -0.01910 0.03941 0.00395 0.01545 96 3S 0.01192 -0.01696 0.04000 -0.03429 0.04000 97 3PX 0.00626 -0.00953 0.00400 0.00334 0.02794 98 3PY 0.00593 -0.00971 -0.00313 0.00656 -0.00313 99 3PZ 0.00626 -0.00953 0.02794 0.00334 0.00400 100 4XX -0.00065 0.00106 -0.00240 -0.00147 -0.00298 101 4YY 0.00003 -0.00070 0.00320 0.00298 0.00320 102 4ZZ -0.00065 0.00106 -0.00298 -0.00147 -0.00240 103 4XY -0.00093 0.00212 -0.00267 -0.00026 -0.00336 104 4XZ -0.00071 0.00181 -0.00436 -0.00116 -0.00436 105 4YZ -0.00093 0.00212 -0.00336 -0.00026 -0.00267 106 14 H 1S 0.00378 -0.00865 0.00448 -0.00229 0.01608 107 2S 0.00095 -0.00414 0.00950 0.00570 0.00219 108 3PX -0.00016 0.00014 0.00075 0.00074 -0.00041 109 3PY -0.00024 0.00031 0.00009 0.00025 -0.00054 110 3PZ 0.00007 -0.00047 0.00098 0.00038 0.00042 111 15 H 1S -0.00759 0.01739 -0.02492 -0.00649 -0.02492 112 2S -0.00750 0.01904 -0.03835 -0.00080 -0.03835 113 3PX -0.00008 0.00022 -0.00011 -0.00025 0.00024 114 3PY 0.00015 -0.00021 -0.00026 -0.00006 -0.00026 115 3PZ -0.00008 0.00022 0.00024 -0.00025 -0.00011 116 16 H 1S 0.00378 -0.00865 0.01608 -0.00229 0.00448 117 2S 0.00095 -0.00414 0.00219 0.00570 0.00950 118 3PX 0.00007 -0.00047 0.00042 0.00038 0.00098 119 3PY -0.00024 0.00031 -0.00054 0.00025 0.00009 120 3PZ -0.00016 0.00014 -0.00041 0.00074 0.00075 121 17 N 1S 0.00668 -0.01105 0.03004 0.03004 0.03004 122 2S -0.00965 0.01516 -0.06609 -0.06609 -0.06609 123 2PX -0.03324 0.06750 -0.11267 -0.11479 -0.11479 124 2PY -0.03324 0.06750 -0.11479 -0.11267 -0.11479 125 2PZ -0.03324 0.06750 -0.11479 -0.11479 -0.11267 126 3S 0.00459 -0.01274 -0.08959 -0.08959 -0.08959 127 3PX -0.01285 0.02773 -0.05807 -0.07260 -0.07260 128 3PY -0.01285 0.02773 -0.07260 -0.05807 -0.07260 129 3PZ -0.01285 0.02773 -0.07260 -0.07260 -0.05807 130 4XX -0.00054 0.00066 0.00954 -0.00282 -0.00282 131 4YY -0.00054 0.00066 -0.00282 0.00954 -0.00282 132 4ZZ -0.00054 0.00066 -0.00282 -0.00282 0.00954 133 4XY -0.00381 0.00697 0.00024 0.00024 -0.00947 134 4XZ -0.00381 0.00697 0.00024 -0.00947 0.00024 135 4YZ -0.00381 0.00697 -0.00947 0.00024 0.00024 6 7 8 9 10 6 3S 0.29846 7 3PX 0.00741 0.07120 8 3PY 0.00741 -0.02229 0.07120 9 3PZ 0.00741 -0.02229 -0.02229 0.07120 10 4XX -0.00676 -0.00132 0.00037 0.00037 0.00056 11 4YY -0.00676 0.00037 -0.00132 0.00037 0.00021 12 4ZZ -0.00676 0.00037 0.00037 -0.00132 0.00021 13 4XY -0.00315 0.00115 0.00115 -0.00844 0.00009 14 4XZ -0.00315 0.00115 -0.00844 0.00115 0.00009 15 4YZ -0.00315 -0.00844 0.00115 0.00115 0.00004 16 2 H 1S 0.11621 -0.08594 0.06141 0.06141 -0.00115 17 2S 0.03284 -0.06247 0.04543 0.04543 -0.00008 18 3PX 0.00683 0.00038 0.00101 0.00101 -0.00015 19 3PY -0.00530 0.00219 0.00059 -0.00290 0.00008 20 3PZ -0.00530 0.00219 -0.00290 0.00059 0.00008 21 3 H 1S 0.11621 0.06141 -0.08594 0.06141 -0.00366 22 2S 0.03284 0.04543 -0.06247 0.04543 -0.00127 23 3PX -0.00530 0.00059 0.00219 -0.00290 0.00012 24 3PY 0.00683 0.00101 0.00038 0.00101 -0.00017 25 3PZ -0.00530 -0.00290 0.00219 0.00059 0.00019 26 4 H 1S 0.11621 0.06141 0.06141 -0.08594 -0.00366 27 2S 0.03284 0.04543 0.04543 -0.06247 -0.00127 28 3PX -0.00530 0.00059 -0.00290 0.00219 0.00012 29 3PY -0.00530 -0.00290 0.00059 0.00219 0.00019 30 3PZ 0.00683 0.00101 0.00101 0.00038 -0.00017 31 5 C 1S 0.01192 -0.00626 -0.00626 0.00593 -0.00065 32 2S -0.01696 0.00953 0.00953 -0.00971 0.00106 33 2PX -0.04000 0.00400 0.02794 0.00313 0.00240 34 2PY -0.04000 0.02794 0.00400 0.00313 0.00298 35 2PZ -0.03429 -0.00334 -0.00334 0.00656 -0.00147 36 3S -0.01409 0.01465 0.01465 -0.02244 0.00004 37 3PX -0.01465 -0.00163 0.01497 0.00142 0.00091 38 3PY -0.01465 0.01497 -0.00163 0.00142 0.00064 39 3PZ -0.02244 -0.00142 -0.00142 0.00812 -0.00014 40 4XX 0.00004 -0.00091 -0.00064 -0.00014 -0.00015 41 4YY 0.00004 -0.00064 -0.00091 -0.00014 0.00016 42 4ZZ 0.00051 0.00095 0.00095 0.00102 -0.00003 43 4XY 0.00133 -0.00106 -0.00106 -0.00032 0.00016 44 4XZ 0.00361 -0.00164 -0.00178 -0.00017 -0.00011 45 4YZ 0.00361 -0.00178 -0.00164 -0.00017 -0.00031 46 6 H 1S -0.01852 0.01051 -0.00308 -0.00009 -0.00036 47 2S -0.01052 0.00247 0.00087 0.00376 -0.00070 48 3PX -0.00122 0.00027 0.00042 0.00020 0.00004 49 3PY 0.00017 -0.00019 0.00037 0.00033 0.00004 50 3PZ 0.00030 -0.00046 0.00016 0.00026 -0.00003 51 7 H 1S 0.03879 -0.01166 -0.01166 -0.00846 -0.00107 52 2S 0.03448 -0.01656 -0.01656 -0.00178 -0.00091 53 3PX 0.00068 -0.00016 0.00024 -0.00036 0.00001 54 3PY 0.00068 0.00024 -0.00016 -0.00036 0.00001 55 3PZ -0.00028 -0.00012 -0.00012 -0.00008 -0.00003 56 8 H 1S -0.01852 -0.00308 0.01051 -0.00009 -0.00010 57 2S -0.01052 0.00087 0.00247 0.00376 -0.00006 58 3PX 0.00017 0.00037 -0.00019 0.00033 0.00003 59 3PY -0.00122 0.00042 0.00027 0.00020 0.00003 60 3PZ 0.00030 0.00016 -0.00046 0.00026 -0.00002 61 9 C 1S 0.01192 0.00593 -0.00626 -0.00626 0.00003 62 2S -0.01696 -0.00971 0.00953 0.00953 -0.00070 63 2PX -0.03429 0.00656 -0.00334 -0.00334 0.00298 64 2PY -0.04000 0.00313 0.00400 0.02794 -0.00320 65 2PZ -0.04000 0.00313 0.02794 0.00400 -0.00320 66 3S -0.01409 -0.02244 0.01465 0.01465 0.00051 67 3PX -0.02244 0.00812 -0.00142 -0.00142 0.00102 68 3PY -0.01465 0.00142 -0.00163 0.01497 -0.00095 69 3PZ -0.01465 0.00142 0.01497 -0.00163 -0.00095 70 4XX 0.00051 0.00102 0.00095 0.00095 0.00011 71 4YY 0.00004 -0.00014 -0.00091 -0.00064 -0.00003 72 4ZZ 0.00004 -0.00014 -0.00064 -0.00091 -0.00003 73 4XY 0.00361 -0.00017 -0.00164 -0.00178 0.00016 74 4XZ 0.00361 -0.00017 -0.00178 -0.00164 0.00016 75 4YZ 0.00133 -0.00032 -0.00106 -0.00106 -0.00031 76 10 H 1S 0.03879 -0.00846 -0.01166 -0.01166 0.00075 77 2S 0.03448 -0.00178 -0.01656 -0.01656 0.00040 78 3PX -0.00028 -0.00008 -0.00012 -0.00012 0.00008 79 3PY 0.00068 -0.00036 -0.00016 0.00024 -0.00002 80 3PZ 0.00068 -0.00036 0.00024 -0.00016 -0.00002 81 11 H 1S -0.01852 -0.00009 -0.00308 0.01051 0.00101 82 2S -0.01052 0.00376 0.00087 0.00247 0.00097 83 3PX 0.00030 0.00026 0.00016 -0.00046 0.00002 84 3PY 0.00017 0.00033 0.00037 -0.00019 -0.00007 85 3PZ -0.00122 0.00020 0.00042 0.00027 -0.00003 86 12 H 1S -0.01852 -0.00009 0.01051 -0.00308 0.00101 87 2S -0.01052 0.00376 0.00247 0.00087 0.00097 88 3PX 0.00030 0.00026 -0.00046 0.00016 0.00002 89 3PY -0.00122 0.00020 0.00027 0.00042 -0.00003 90 3PZ 0.00017 0.00033 -0.00019 0.00037 -0.00007 91 13 C 1S 0.01192 -0.00626 0.00593 -0.00626 -0.00065 92 2S -0.01696 0.00953 -0.00971 0.00953 0.00106 93 2PX -0.04000 0.00400 0.00313 0.02794 0.00240 94 2PY -0.03429 -0.00334 0.00656 -0.00334 -0.00147 95 2PZ -0.04000 0.02794 0.00313 0.00400 0.00298 96 3S -0.01409 0.01465 -0.02244 0.01465 0.00004 97 3PX -0.01465 -0.00163 0.00142 0.01497 0.00091 98 3PY -0.02244 -0.00142 0.00812 -0.00142 -0.00014 99 3PZ -0.01465 0.01497 0.00142 -0.00163 0.00064 100 4XX 0.00004 -0.00091 -0.00014 -0.00064 -0.00015 101 4YY 0.00051 0.00095 0.00102 0.00095 -0.00003 102 4ZZ 0.00004 -0.00064 -0.00014 -0.00091 0.00016 103 4XY 0.00361 -0.00164 -0.00017 -0.00178 -0.00011 104 4XZ 0.00133 -0.00106 -0.00032 -0.00106 0.00016 105 4YZ 0.00361 -0.00178 -0.00017 -0.00164 -0.00031 106 14 H 1S -0.01852 -0.00308 -0.00009 0.01051 -0.00010 107 2S -0.01052 0.00087 0.00376 0.00247 -0.00006 108 3PX 0.00017 0.00037 0.00033 -0.00019 0.00003 109 3PY 0.00030 0.00016 0.00026 -0.00046 -0.00002 110 3PZ -0.00122 0.00042 0.00020 0.00027 0.00003 111 15 H 1S 0.03879 -0.01166 -0.00846 -0.01166 -0.00107 112 2S 0.03448 -0.01656 -0.00178 -0.01656 -0.00091 113 3PX 0.00068 -0.00016 -0.00036 0.00024 0.00001 114 3PY -0.00028 -0.00012 -0.00008 -0.00012 -0.00003 115 3PZ 0.00068 0.00024 -0.00036 -0.00016 0.00001 116 16 H 1S -0.01852 0.01051 -0.00009 -0.00308 -0.00036 117 2S -0.01052 0.00247 0.00376 0.00087 -0.00070 118 3PX -0.00122 0.00027 0.00020 0.00042 0.00004 119 3PY 0.00030 -0.00046 0.00026 0.00016 -0.00003 120 3PZ 0.00017 -0.00019 0.00033 0.00037 0.00004 121 17 N 1S 0.02244 0.00114 0.00114 0.00114 -0.00055 122 2S -0.05582 -0.00269 -0.00269 -0.00269 0.00176 123 2PX 0.03409 -0.04483 -0.02965 -0.02965 -0.00956 124 2PY 0.03409 -0.02965 -0.04483 -0.02965 0.00298 125 2PZ 0.03409 -0.02965 -0.02965 -0.04483 0.00298 126 3S -0.09906 -0.00502 -0.00502 -0.00502 0.00289 127 3PX 0.00657 -0.02226 -0.01932 -0.01932 -0.00544 128 3PY 0.00657 -0.01932 -0.02226 -0.01932 0.00208 129 3PZ 0.00657 -0.01932 -0.01932 -0.02226 0.00208 130 4XX 0.00178 0.00441 -0.00207 -0.00207 -0.00014 131 4YY 0.00178 -0.00207 0.00441 -0.00207 0.00000 132 4ZZ 0.00178 -0.00207 -0.00207 0.00441 0.00000 133 4XY 0.00741 0.00040 0.00040 -0.00426 -0.00009 134 4XZ 0.00741 0.00040 -0.00426 0.00040 -0.00009 135 4YZ 0.00741 -0.00426 0.00040 0.00040 -0.00029 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00021 0.00056 13 4XY 0.00009 0.00004 0.00150 14 4XZ 0.00004 0.00009 0.00028 0.00150 15 4YZ 0.00009 0.00009 0.00028 0.00028 0.00150 16 2 H 1S -0.00366 -0.00366 -0.00840 -0.00840 0.00735 17 2S -0.00127 -0.00127 -0.00645 -0.00645 0.00586 18 3PX -0.00017 -0.00017 -0.00022 -0.00022 -0.00016 19 3PY 0.00012 0.00019 0.00029 -0.00007 -0.00024 20 3PZ 0.00019 0.00012 -0.00007 0.00029 -0.00024 21 3 H 1S -0.00115 -0.00366 -0.00840 0.00735 -0.00840 22 2S -0.00008 -0.00127 -0.00645 0.00586 -0.00645 23 3PX 0.00008 0.00019 0.00029 -0.00024 -0.00007 24 3PY -0.00015 -0.00017 -0.00022 -0.00016 -0.00022 25 3PZ 0.00008 0.00012 -0.00007 -0.00024 0.00029 26 4 H 1S -0.00366 -0.00115 0.00735 -0.00840 -0.00840 27 2S -0.00127 -0.00008 0.00586 -0.00645 -0.00645 28 3PX 0.00019 0.00008 -0.00024 0.00029 -0.00007 29 3PY 0.00012 0.00008 -0.00024 -0.00007 0.00029 30 3PZ -0.00017 -0.00015 -0.00016 -0.00022 -0.00022 31 5 C 1S -0.00065 0.00003 -0.00071 0.00093 0.00093 32 2S 0.00106 -0.00070 0.00181 -0.00212 -0.00212 33 2PX 0.00298 -0.00320 0.00436 -0.00267 -0.00336 34 2PY 0.00240 -0.00320 0.00436 -0.00336 -0.00267 35 2PZ -0.00147 0.00298 -0.00116 0.00026 0.00026 36 3S 0.00004 0.00051 0.00133 -0.00361 -0.00361 37 3PX 0.00064 -0.00095 0.00106 -0.00164 -0.00178 38 3PY 0.00091 -0.00095 0.00106 -0.00178 -0.00164 39 3PZ -0.00014 0.00102 -0.00032 0.00017 0.00017 40 4XX 0.00016 -0.00003 0.00016 0.00011 0.00031 41 4YY -0.00015 -0.00003 0.00016 0.00031 0.00011 42 4ZZ -0.00003 0.00011 -0.00031 -0.00016 -0.00016 43 4XY 0.00016 -0.00031 0.00044 0.00030 0.00030 44 4XZ -0.00031 0.00016 -0.00030 0.00036 0.00006 45 4YZ -0.00011 0.00016 -0.00030 0.00006 0.00036 46 6 H 1S -0.00010 0.00101 -0.00025 -0.00161 -0.00025 47 2S -0.00006 0.00097 -0.00100 -0.00140 0.00075 48 3PX 0.00003 -0.00003 0.00005 -0.00010 -0.00006 49 3PY 0.00003 -0.00007 0.00001 -0.00005 0.00001 50 3PZ -0.00002 0.00002 -0.00004 0.00004 0.00001 51 7 H 1S -0.00107 0.00075 -0.00157 0.00217 0.00217 52 2S -0.00091 0.00040 -0.00114 0.00298 0.00298 53 3PX 0.00001 -0.00002 0.00002 0.00001 -0.00002 54 3PY 0.00001 -0.00002 0.00002 -0.00002 0.00001 55 3PZ -0.00003 0.00008 -0.00007 0.00003 0.00003 56 8 H 1S -0.00036 0.00101 -0.00025 -0.00025 -0.00161 57 2S -0.00070 0.00097 -0.00100 0.00075 -0.00140 58 3PX 0.00004 -0.00007 0.00001 0.00001 -0.00005 59 3PY 0.00004 -0.00003 0.00005 -0.00006 -0.00010 60 3PZ -0.00003 0.00002 -0.00004 0.00001 0.00004 61 9 C 1S -0.00065 -0.00065 0.00093 0.00093 -0.00071 62 2S 0.00106 0.00106 -0.00212 -0.00212 0.00181 63 2PX -0.00147 -0.00147 0.00026 0.00026 -0.00116 64 2PY 0.00240 0.00298 -0.00267 -0.00336 0.00436 65 2PZ 0.00298 0.00240 -0.00336 -0.00267 0.00436 66 3S 0.00004 0.00004 -0.00361 -0.00361 0.00133 67 3PX -0.00014 -0.00014 0.00017 0.00017 -0.00032 68 3PY 0.00091 0.00064 -0.00164 -0.00178 0.00106 69 3PZ 0.00064 0.00091 -0.00178 -0.00164 0.00106 70 4XX -0.00003 -0.00003 -0.00016 -0.00016 -0.00031 71 4YY -0.00015 0.00016 0.00011 0.00031 0.00016 72 4ZZ 0.00016 -0.00015 0.00031 0.00011 0.00016 73 4XY -0.00011 -0.00031 0.00036 0.00006 -0.00030 74 4XZ -0.00031 -0.00011 0.00006 0.00036 -0.00030 75 4YZ 0.00016 0.00016 0.00030 0.00030 0.00044 76 10 H 1S -0.00107 -0.00107 0.00217 0.00217 -0.00157 77 2S -0.00091 -0.00091 0.00298 0.00298 -0.00114 78 3PX -0.00003 -0.00003 0.00003 0.00003 -0.00007 79 3PY 0.00001 0.00001 0.00001 -0.00002 0.00002 80 3PZ 0.00001 0.00001 -0.00002 0.00001 0.00002 81 11 H 1S -0.00010 -0.00036 -0.00025 -0.00161 -0.00025 82 2S -0.00006 -0.00070 0.00075 -0.00140 -0.00100 83 3PX -0.00002 -0.00003 0.00001 0.00004 -0.00004 84 3PY 0.00003 0.00004 0.00001 -0.00005 0.00001 85 3PZ 0.00003 0.00004 -0.00006 -0.00010 0.00005 86 12 H 1S -0.00036 -0.00010 -0.00161 -0.00025 -0.00025 87 2S -0.00070 -0.00006 -0.00140 0.00075 -0.00100 88 3PX -0.00003 -0.00002 0.00004 0.00001 -0.00004 89 3PY 0.00004 0.00003 -0.00010 -0.00006 0.00005 90 3PZ 0.00004 0.00003 -0.00005 0.00001 0.00001 91 13 C 1S 0.00003 -0.00065 0.00093 -0.00071 0.00093 92 2S -0.00070 0.00106 -0.00212 0.00181 -0.00212 93 2PX -0.00320 0.00298 -0.00267 0.00436 -0.00336 94 2PY 0.00298 -0.00147 0.00026 -0.00116 0.00026 95 2PZ -0.00320 0.00240 -0.00336 0.00436 -0.00267 96 3S 0.00051 0.00004 -0.00361 0.00133 -0.00361 97 3PX -0.00095 0.00064 -0.00164 0.00106 -0.00178 98 3PY 0.00102 -0.00014 0.00017 -0.00032 0.00017 99 3PZ -0.00095 0.00091 -0.00178 0.00106 -0.00164 100 4XX -0.00003 0.00016 0.00011 0.00016 0.00031 101 4YY 0.00011 -0.00003 -0.00016 -0.00031 -0.00016 102 4ZZ -0.00003 -0.00015 0.00031 0.00016 0.00011 103 4XY 0.00016 -0.00031 0.00036 -0.00030 0.00006 104 4XZ -0.00031 0.00016 0.00030 0.00044 0.00030 105 4YZ 0.00016 -0.00011 0.00006 -0.00030 0.00036 106 14 H 1S 0.00101 -0.00036 -0.00025 -0.00025 -0.00161 107 2S 0.00097 -0.00070 0.00075 -0.00100 -0.00140 108 3PX -0.00007 0.00004 0.00001 0.00001 -0.00005 109 3PY 0.00002 -0.00003 0.00001 -0.00004 0.00004 110 3PZ -0.00003 0.00004 -0.00006 0.00005 -0.00010 111 15 H 1S 0.00075 -0.00107 0.00217 -0.00157 0.00217 112 2S 0.00040 -0.00091 0.00298 -0.00114 0.00298 113 3PX -0.00002 0.00001 0.00001 0.00002 -0.00002 114 3PY 0.00008 -0.00003 0.00003 -0.00007 0.00003 115 3PZ -0.00002 0.00001 -0.00002 0.00002 0.00001 116 16 H 1S 0.00101 -0.00010 -0.00161 -0.00025 -0.00025 117 2S 0.00097 -0.00006 -0.00140 -0.00100 0.00075 118 3PX -0.00003 0.00003 -0.00010 0.00005 -0.00006 119 3PY 0.00002 -0.00002 0.00004 -0.00004 0.00001 120 3PZ -0.00007 0.00003 -0.00005 0.00001 0.00001 121 17 N 1S -0.00055 -0.00055 -0.00417 -0.00417 -0.00417 122 2S 0.00176 0.00176 0.00939 0.00939 0.00939 123 2PX 0.00298 0.00298 0.00490 0.00490 0.01560 124 2PY -0.00956 0.00298 0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00956 0.01560 0.00490 0.00490 126 3S 0.00289 0.00289 0.01226 0.01226 0.01226 127 3PX 0.00208 0.00208 0.00316 0.00316 0.00870 128 3PY -0.00544 0.00208 0.00316 0.00870 0.00316 129 3PZ 0.00208 -0.00544 0.00870 0.00316 0.00316 130 4XX 0.00000 0.00000 -0.00005 -0.00005 -0.00042 131 4YY -0.00014 0.00000 -0.00005 -0.00042 -0.00005 132 4ZZ 0.00000 -0.00014 -0.00042 -0.00005 -0.00005 133 4XY -0.00009 -0.00029 0.00077 -0.00004 -0.00004 134 4XZ -0.00029 -0.00009 -0.00004 0.00077 -0.00004 135 4YZ -0.00009 -0.00009 -0.00004 -0.00004 0.00077 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.13968 0.10132 18 3PX 0.00399 0.00180 0.00021 19 3PY -0.00564 -0.00316 -0.00013 0.00026 20 3PZ -0.00564 -0.00316 -0.00013 0.00012 0.00026 21 3 H 1S -0.02213 -0.03571 0.00307 -0.00306 0.00248 22 2S -0.03571 -0.03165 0.00119 -0.00124 0.00282 23 3PX -0.00306 -0.00124 -0.00012 0.00023 0.00004 24 3PY 0.00307 0.00119 0.00020 -0.00012 -0.00010 25 3PZ 0.00248 0.00282 -0.00010 0.00004 -0.00003 26 4 H 1S -0.02213 -0.03571 0.00307 0.00248 -0.00306 27 2S -0.03571 -0.03165 0.00119 0.00282 -0.00124 28 3PX -0.00306 -0.00124 -0.00012 0.00004 0.00023 29 3PY 0.00248 0.00282 -0.00010 -0.00003 0.00004 30 3PZ 0.00307 0.00119 0.00020 -0.00010 -0.00012 31 5 C 1S 0.00378 0.00095 0.00016 -0.00007 -0.00024 32 2S -0.00865 -0.00414 -0.00014 0.00047 0.00031 33 2PX -0.00448 -0.00950 0.00075 0.00098 -0.00009 34 2PY -0.01608 -0.00219 -0.00041 0.00042 0.00054 35 2PZ -0.00229 0.00570 -0.00074 -0.00038 0.00025 36 3S -0.01852 -0.01052 -0.00017 0.00122 0.00030 37 3PX 0.00308 -0.00087 0.00037 0.00042 -0.00016 38 3PY -0.01051 -0.00247 -0.00019 0.00027 0.00046 39 3PZ -0.00009 0.00376 -0.00033 -0.00020 0.00026 40 4XX -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 41 4YY -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 42 4ZZ 0.00101 0.00097 0.00007 0.00003 0.00002 43 4XY -0.00025 -0.00100 -0.00001 -0.00005 -0.00004 44 4XZ 0.00025 -0.00075 0.00001 -0.00006 -0.00001 45 4YZ 0.00161 0.00140 -0.00005 -0.00010 -0.00004 46 6 H 1S -0.00385 0.00768 -0.00066 -0.00016 0.00036 47 2S 0.00768 0.01404 -0.00039 -0.00033 0.00000 48 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 49 3PY 0.00066 0.00039 0.00002 0.00000 -0.00002 50 3PZ 0.00036 0.00000 0.00002 0.00000 -0.00001 51 7 H 1S 0.00529 -0.00070 -0.00005 -0.00045 -0.00023 52 2S 0.00728 0.00009 -0.00017 -0.00078 -0.00024 53 3PX 0.00002 -0.00026 0.00002 0.00001 -0.00001 54 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 56 8 H 1S -0.00145 -0.00346 0.00019 0.00030 0.00008 57 2S -0.00346 -0.00454 0.00022 0.00014 0.00024 58 3PX -0.00019 -0.00022 0.00002 0.00000 0.00001 59 3PY -0.00030 -0.00014 0.00000 0.00001 0.00002 60 3PZ 0.00008 0.00024 -0.00001 -0.00002 0.00000 61 9 C 1S -0.00759 -0.00750 0.00015 0.00008 0.00008 62 2S 0.01739 0.01904 -0.00021 -0.00022 -0.00022 63 2PX -0.00649 -0.00080 -0.00006 0.00025 0.00025 64 2PY 0.02492 0.03835 0.00026 -0.00011 0.00024 65 2PZ 0.02492 0.03835 0.00026 0.00024 -0.00011 66 3S 0.03879 0.03448 -0.00028 -0.00068 -0.00068 67 3PX -0.00846 -0.00178 -0.00008 0.00036 0.00036 68 3PY 0.01166 0.01656 0.00012 -0.00016 0.00024 69 3PZ 0.01166 0.01656 0.00012 0.00024 -0.00016 70 4XX 0.00075 0.00040 0.00008 0.00002 0.00002 71 4YY -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 72 4ZZ -0.00107 -0.00091 -0.00003 -0.00001 -0.00001 73 4XY -0.00217 -0.00298 -0.00003 0.00001 -0.00002 74 4XZ -0.00217 -0.00298 -0.00003 -0.00002 0.00001 75 4YZ -0.00157 -0.00114 -0.00007 -0.00002 -0.00002 76 10 H 1S -0.01586 -0.02634 -0.00042 -0.00023 -0.00023 77 2S -0.02634 -0.03200 -0.00049 0.00000 0.00000 78 3PX -0.00042 -0.00049 -0.00001 0.00000 0.00000 79 3PY 0.00023 0.00000 0.00000 -0.00001 -0.00001 80 3PZ 0.00023 0.00000 0.00000 -0.00001 -0.00001 81 11 H 1S 0.00529 0.00728 0.00002 -0.00002 0.00009 82 2S -0.00070 0.00009 0.00017 0.00026 0.00001 83 3PX -0.00023 -0.00024 0.00001 0.00001 0.00000 84 3PY 0.00005 0.00017 0.00001 0.00002 0.00000 85 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 86 12 H 1S 0.00529 0.00728 0.00002 0.00009 -0.00002 87 2S -0.00070 0.00009 0.00017 0.00001 0.00026 88 3PX -0.00023 -0.00024 0.00001 0.00000 0.00001 89 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 90 3PZ 0.00005 0.00017 0.00001 0.00000 0.00002 91 13 C 1S 0.00378 0.00095 0.00016 -0.00024 -0.00007 92 2S -0.00865 -0.00414 -0.00014 0.00031 0.00047 93 2PX -0.00448 -0.00950 0.00075 -0.00009 0.00098 94 2PY -0.00229 0.00570 -0.00074 0.00025 -0.00038 95 2PZ -0.01608 -0.00219 -0.00041 0.00054 0.00042 96 3S -0.01852 -0.01052 -0.00017 0.00030 0.00122 97 3PX 0.00308 -0.00087 0.00037 -0.00016 0.00042 98 3PY -0.00009 0.00376 -0.00033 0.00026 -0.00020 99 3PZ -0.01051 -0.00247 -0.00019 0.00046 0.00027 100 4XX -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 101 4YY 0.00101 0.00097 0.00007 0.00002 0.00003 102 4ZZ -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 103 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 104 4XZ -0.00025 -0.00100 -0.00001 -0.00004 -0.00005 105 4YZ 0.00161 0.00140 -0.00005 -0.00004 -0.00010 106 14 H 1S -0.00145 -0.00346 0.00019 0.00008 0.00030 107 2S -0.00346 -0.00454 0.00022 0.00024 0.00014 108 3PX -0.00019 -0.00022 0.00002 0.00001 0.00000 109 3PY 0.00008 0.00024 -0.00001 0.00000 -0.00002 110 3PZ -0.00030 -0.00014 0.00000 0.00002 0.00001 111 15 H 1S 0.00529 -0.00070 -0.00005 -0.00023 -0.00045 112 2S 0.00728 0.00009 -0.00017 -0.00024 -0.00078 113 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 114 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 115 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S -0.00385 0.00768 -0.00066 0.00036 -0.00016 117 2S 0.00768 0.01404 -0.00039 0.00000 -0.00033 118 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 119 3PY 0.00036 0.00000 0.00002 -0.00001 0.00000 120 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 121 17 N 1S 0.00746 0.00522 0.00037 0.00038 0.00038 122 2S -0.01947 -0.01253 -0.00090 -0.00049 -0.00049 123 2PX 0.00015 0.00422 -0.00181 -0.00161 -0.00161 124 2PY -0.03041 -0.04534 -0.00151 -0.00157 -0.00118 125 2PZ -0.03041 -0.04534 -0.00151 -0.00118 -0.00157 126 3S -0.03826 -0.02079 -0.00187 -0.00001 -0.00001 127 3PX -0.01092 -0.00353 -0.00132 -0.00057 -0.00057 128 3PY -0.01887 -0.02474 -0.00116 -0.00069 -0.00066 129 3PZ -0.01887 -0.02474 -0.00116 -0.00066 -0.00069 130 4XX -0.00493 -0.00308 -0.00001 0.00012 0.00012 131 4YY 0.00356 0.00208 0.00006 0.00004 -0.00020 132 4ZZ 0.00356 0.00208 0.00006 -0.00020 0.00004 133 4XY -0.00150 -0.00305 0.00008 0.00002 -0.00015 134 4XZ -0.00150 -0.00305 0.00008 -0.00015 0.00002 135 4YZ 0.00664 0.00409 0.00005 -0.00026 -0.00026 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.13968 0.10132 23 3PX -0.00564 -0.00316 0.00026 24 3PY 0.00399 0.00180 -0.00013 0.00021 25 3PZ -0.00564 -0.00316 0.00012 -0.00013 0.00026 26 4 H 1S -0.02213 -0.03571 0.00248 0.00307 -0.00306 27 2S -0.03571 -0.03165 0.00282 0.00119 -0.00124 28 3PX 0.00248 0.00282 -0.00003 -0.00010 0.00004 29 3PY -0.00306 -0.00124 0.00004 -0.00012 0.00023 30 3PZ 0.00307 0.00119 -0.00010 0.00020 -0.00012 31 5 C 1S 0.00378 0.00095 -0.00007 0.00016 -0.00024 32 2S -0.00865 -0.00414 0.00047 -0.00014 0.00031 33 2PX -0.01608 -0.00219 0.00042 -0.00041 0.00054 34 2PY -0.00448 -0.00950 0.00098 0.00075 -0.00009 35 2PZ -0.00229 0.00570 -0.00038 -0.00074 0.00025 36 3S -0.01852 -0.01052 0.00122 -0.00017 0.00030 37 3PX -0.01051 -0.00247 0.00027 -0.00019 0.00046 38 3PY 0.00308 -0.00087 0.00042 0.00037 -0.00016 39 3PZ -0.00009 0.00376 -0.00020 -0.00033 0.00026 40 4XX -0.00036 -0.00070 -0.00004 -0.00004 -0.00003 41 4YY -0.00010 -0.00006 -0.00003 -0.00003 -0.00002 42 4ZZ 0.00101 0.00097 0.00003 0.00007 0.00002 43 4XY -0.00025 -0.00100 -0.00005 -0.00001 -0.00004 44 4XZ 0.00161 0.00140 -0.00010 -0.00005 -0.00004 45 4YZ 0.00025 -0.00075 -0.00006 0.00001 -0.00001 46 6 H 1S -0.00145 -0.00346 0.00030 0.00019 0.00008 47 2S -0.00346 -0.00454 0.00014 0.00022 0.00024 48 3PX -0.00030 -0.00014 0.00001 0.00000 0.00002 49 3PY -0.00019 -0.00022 0.00000 0.00002 0.00001 50 3PZ 0.00008 0.00024 -0.00002 -0.00001 0.00000 51 7 H 1S 0.00529 -0.00070 -0.00045 -0.00005 -0.00023 52 2S 0.00728 0.00009 -0.00078 -0.00017 -0.00024 53 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 54 3PY 0.00002 -0.00026 0.00001 0.00002 -0.00001 55 3PZ 0.00002 0.00017 -0.00001 -0.00001 0.00001 56 8 H 1S -0.00385 0.00768 -0.00016 -0.00066 0.00036 57 2S 0.00768 0.01404 -0.00033 -0.00039 0.00000 58 3PX 0.00066 0.00039 0.00000 0.00002 -0.00002 59 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 60 3PZ 0.00036 0.00000 0.00000 0.00002 -0.00001 61 9 C 1S 0.00378 0.00095 -0.00024 0.00016 -0.00007 62 2S -0.00865 -0.00414 0.00031 -0.00014 0.00047 63 2PX -0.00229 0.00570 0.00025 -0.00074 -0.00038 64 2PY -0.00448 -0.00950 -0.00009 0.00075 0.00098 65 2PZ -0.01608 -0.00219 0.00054 -0.00041 0.00042 66 3S -0.01852 -0.01052 0.00030 -0.00017 0.00122 67 3PX -0.00009 0.00376 0.00026 -0.00033 -0.00020 68 3PY 0.00308 -0.00087 -0.00016 0.00037 0.00042 69 3PZ -0.01051 -0.00247 0.00046 -0.00019 0.00027 70 4XX 0.00101 0.00097 0.00002 0.00007 0.00003 71 4YY -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 72 4ZZ -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 73 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 74 4XZ 0.00161 0.00140 -0.00004 -0.00005 -0.00010 75 4YZ -0.00025 -0.00100 -0.00004 -0.00001 -0.00005 76 10 H 1S 0.00529 -0.00070 -0.00023 -0.00005 -0.00045 77 2S 0.00728 0.00009 -0.00024 -0.00017 -0.00078 78 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 79 3PY 0.00002 -0.00026 -0.00001 0.00002 0.00001 80 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 81 11 H 1S -0.00145 -0.00346 0.00008 0.00019 0.00030 82 2S -0.00346 -0.00454 0.00024 0.00022 0.00014 83 3PX 0.00008 0.00024 0.00000 -0.00001 -0.00002 84 3PY -0.00019 -0.00022 0.00001 0.00002 0.00000 85 3PZ -0.00030 -0.00014 0.00002 0.00000 0.00001 86 12 H 1S -0.00385 0.00768 0.00036 -0.00066 -0.00016 87 2S 0.00768 0.01404 0.00000 -0.00039 -0.00033 88 3PX 0.00036 0.00000 -0.00001 0.00002 0.00000 89 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 90 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 91 13 C 1S -0.00759 -0.00750 0.00008 0.00015 0.00008 92 2S 0.01739 0.01904 -0.00022 -0.00021 -0.00022 93 2PX 0.02492 0.03835 -0.00011 0.00026 0.00024 94 2PY -0.00649 -0.00080 0.00025 -0.00006 0.00025 95 2PZ 0.02492 0.03835 0.00024 0.00026 -0.00011 96 3S 0.03879 0.03448 -0.00068 -0.00028 -0.00068 97 3PX 0.01166 0.01656 -0.00016 0.00012 0.00024 98 3PY -0.00846 -0.00178 0.00036 -0.00008 0.00036 99 3PZ 0.01166 0.01656 0.00024 0.00012 -0.00016 100 4XX -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 101 4YY 0.00075 0.00040 0.00002 0.00008 0.00002 102 4ZZ -0.00107 -0.00091 -0.00001 -0.00003 -0.00001 103 4XY -0.00217 -0.00298 0.00001 -0.00003 -0.00002 104 4XZ -0.00157 -0.00114 -0.00002 -0.00007 -0.00002 105 4YZ -0.00217 -0.00298 -0.00002 -0.00003 0.00001 106 14 H 1S 0.00529 0.00728 -0.00002 0.00002 0.00009 107 2S -0.00070 0.00009 0.00026 0.00017 0.00001 108 3PX 0.00005 0.00017 0.00002 0.00001 0.00000 109 3PY -0.00023 -0.00024 0.00001 0.00001 0.00000 110 3PZ 0.00045 0.00078 0.00001 0.00001 0.00000 111 15 H 1S -0.01586 -0.02634 -0.00023 -0.00042 -0.00023 112 2S -0.02634 -0.03200 0.00000 -0.00049 0.00000 113 3PX 0.00023 0.00000 -0.00001 0.00000 -0.00001 114 3PY -0.00042 -0.00049 0.00000 -0.00001 0.00000 115 3PZ 0.00023 0.00000 -0.00001 0.00000 -0.00001 116 16 H 1S 0.00529 0.00728 0.00009 0.00002 -0.00002 117 2S -0.00070 0.00009 0.00001 0.00017 0.00026 118 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 119 3PY -0.00023 -0.00024 0.00000 0.00001 0.00001 120 3PZ 0.00005 0.00017 0.00000 0.00001 0.00002 121 17 N 1S 0.00746 0.00522 0.00038 0.00037 0.00038 122 2S -0.01947 -0.01253 -0.00049 -0.00090 -0.00049 123 2PX -0.03041 -0.04534 -0.00157 -0.00151 -0.00118 124 2PY 0.00015 0.00422 -0.00161 -0.00181 -0.00161 125 2PZ -0.03041 -0.04534 -0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02079 -0.00001 -0.00187 -0.00001 127 3PX -0.01887 -0.02474 -0.00069 -0.00116 -0.00066 128 3PY -0.01092 -0.00353 -0.00057 -0.00132 -0.00057 129 3PZ -0.01887 -0.02474 -0.00066 -0.00116 -0.00069 130 4XX 0.00356 0.00208 0.00004 0.00006 -0.00020 131 4YY -0.00493 -0.00308 0.00012 -0.00001 0.00012 132 4ZZ 0.00356 0.00208 -0.00020 0.00006 0.00004 133 4XY -0.00150 -0.00305 0.00002 0.00008 -0.00015 134 4XZ 0.00664 0.00409 -0.00026 0.00005 -0.00026 135 4YZ -0.00150 -0.00305 -0.00015 0.00008 0.00002 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.13968 0.10132 28 3PX -0.00564 -0.00316 0.00026 29 3PY -0.00564 -0.00316 0.00012 0.00026 30 3PZ 0.00399 0.00180 -0.00013 -0.00013 0.00021 31 5 C 1S -0.00759 -0.00750 0.00008 0.00008 0.00015 32 2S 0.01739 0.01904 -0.00022 -0.00022 -0.00021 33 2PX 0.02492 0.03835 -0.00011 0.00024 0.00026 34 2PY 0.02492 0.03835 0.00024 -0.00011 0.00026 35 2PZ -0.00649 -0.00080 0.00025 0.00025 -0.00006 36 3S 0.03879 0.03448 -0.00068 -0.00068 -0.00028 37 3PX 0.01166 0.01656 -0.00016 0.00024 0.00012 38 3PY 0.01166 0.01656 0.00024 -0.00016 0.00012 39 3PZ -0.00846 -0.00178 0.00036 0.00036 -0.00008 40 4XX -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 41 4YY -0.00107 -0.00091 -0.00001 -0.00001 -0.00003 42 4ZZ 0.00075 0.00040 0.00002 0.00002 0.00008 43 4XY -0.00157 -0.00114 -0.00002 -0.00002 -0.00007 44 4XZ -0.00217 -0.00298 0.00001 -0.00002 -0.00003 45 4YZ -0.00217 -0.00298 -0.00002 0.00001 -0.00003 46 6 H 1S 0.00529 0.00728 0.00009 -0.00002 0.00002 47 2S -0.00070 0.00009 0.00001 0.00026 0.00017 48 3PX 0.00045 0.00078 0.00000 0.00001 0.00001 49 3PY 0.00005 0.00017 0.00000 0.00002 0.00001 50 3PZ -0.00023 -0.00024 0.00000 0.00001 0.00001 51 7 H 1S -0.01586 -0.02634 -0.00023 -0.00023 -0.00042 52 2S -0.02634 -0.03200 0.00000 0.00000 -0.00049 53 3PX 0.00023 0.00000 -0.00001 -0.00001 0.00000 54 3PY 0.00023 0.00000 -0.00001 -0.00001 0.00000 55 3PZ -0.00042 -0.00049 0.00000 0.00000 -0.00001 56 8 H 1S 0.00529 0.00728 -0.00002 0.00009 0.00002 57 2S -0.00070 0.00009 0.00026 0.00001 0.00017 58 3PX 0.00005 0.00017 0.00002 0.00000 0.00001 59 3PY 0.00045 0.00078 0.00001 0.00000 0.00001 60 3PZ -0.00023 -0.00024 0.00001 0.00000 0.00001 61 9 C 1S 0.00378 0.00095 -0.00024 -0.00007 0.00016 62 2S -0.00865 -0.00414 0.00031 0.00047 -0.00014 63 2PX -0.00229 0.00570 0.00025 -0.00038 -0.00074 64 2PY -0.01608 -0.00219 0.00054 0.00042 -0.00041 65 2PZ -0.00448 -0.00950 -0.00009 0.00098 0.00075 66 3S -0.01852 -0.01052 0.00030 0.00122 -0.00017 67 3PX -0.00009 0.00376 0.00026 -0.00020 -0.00033 68 3PY -0.01051 -0.00247 0.00046 0.00027 -0.00019 69 3PZ 0.00308 -0.00087 -0.00016 0.00042 0.00037 70 4XX 0.00101 0.00097 0.00002 0.00003 0.00007 71 4YY -0.00036 -0.00070 -0.00003 -0.00004 -0.00004 72 4ZZ -0.00010 -0.00006 -0.00002 -0.00003 -0.00003 73 4XY 0.00161 0.00140 -0.00004 -0.00010 -0.00005 74 4XZ 0.00025 -0.00075 -0.00001 -0.00006 0.00001 75 4YZ -0.00025 -0.00100 -0.00004 -0.00005 -0.00001 76 10 H 1S 0.00529 -0.00070 -0.00023 -0.00045 -0.00005 77 2S 0.00728 0.00009 -0.00024 -0.00078 -0.00017 78 3PX 0.00002 0.00017 0.00001 -0.00001 -0.00001 79 3PY -0.00009 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 81 11 H 1S -0.00385 0.00768 0.00036 -0.00016 -0.00066 82 2S 0.00768 0.01404 0.00000 -0.00033 -0.00039 83 3PX 0.00036 0.00000 -0.00001 0.00000 0.00002 84 3PY 0.00066 0.00039 -0.00002 0.00000 0.00002 85 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 86 12 H 1S -0.00145 -0.00346 0.00008 0.00030 0.00019 87 2S -0.00346 -0.00454 0.00024 0.00014 0.00022 88 3PX 0.00008 0.00024 0.00000 -0.00002 -0.00001 89 3PY -0.00030 -0.00014 0.00002 0.00001 0.00000 90 3PZ -0.00019 -0.00022 0.00001 0.00000 0.00002 91 13 C 1S 0.00378 0.00095 -0.00007 -0.00024 0.00016 92 2S -0.00865 -0.00414 0.00047 0.00031 -0.00014 93 2PX -0.01608 -0.00219 0.00042 0.00054 -0.00041 94 2PY -0.00229 0.00570 -0.00038 0.00025 -0.00074 95 2PZ -0.00448 -0.00950 0.00098 -0.00009 0.00075 96 3S -0.01852 -0.01052 0.00122 0.00030 -0.00017 97 3PX -0.01051 -0.00247 0.00027 0.00046 -0.00019 98 3PY -0.00009 0.00376 -0.00020 0.00026 -0.00033 99 3PZ 0.00308 -0.00087 0.00042 -0.00016 0.00037 100 4XX -0.00036 -0.00070 -0.00004 -0.00003 -0.00004 101 4YY 0.00101 0.00097 0.00003 0.00002 0.00007 102 4ZZ -0.00010 -0.00006 -0.00003 -0.00002 -0.00003 103 4XY 0.00161 0.00140 -0.00010 -0.00004 -0.00005 104 4XZ -0.00025 -0.00100 -0.00005 -0.00004 -0.00001 105 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 106 14 H 1S -0.00385 0.00768 -0.00016 0.00036 -0.00066 107 2S 0.00768 0.01404 -0.00033 0.00000 -0.00039 108 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 109 3PY 0.00036 0.00000 0.00000 -0.00001 0.00002 110 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 111 15 H 1S 0.00529 -0.00070 -0.00045 -0.00023 -0.00005 112 2S 0.00728 0.00009 -0.00078 -0.00024 -0.00017 113 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00002 0.00017 -0.00001 0.00001 -0.00001 115 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 116 16 H 1S -0.00145 -0.00346 0.00030 0.00008 0.00019 117 2S -0.00346 -0.00454 0.00014 0.00024 0.00022 118 3PX -0.00030 -0.00014 0.00001 0.00002 0.00000 119 3PY 0.00008 0.00024 -0.00002 0.00000 -0.00001 120 3PZ -0.00019 -0.00022 0.00000 0.00001 0.00002 121 17 N 1S 0.00746 0.00522 0.00038 0.00038 0.00037 122 2S -0.01947 -0.01253 -0.00049 -0.00049 -0.00090 123 2PX -0.03041 -0.04534 -0.00157 -0.00118 -0.00151 124 2PY -0.03041 -0.04534 -0.00118 -0.00157 -0.00151 125 2PZ 0.00015 0.00422 -0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02079 -0.00001 -0.00001 -0.00187 127 3PX -0.01887 -0.02474 -0.00069 -0.00066 -0.00116 128 3PY -0.01887 -0.02474 -0.00066 -0.00069 -0.00116 129 3PZ -0.01092 -0.00353 -0.00057 -0.00057 -0.00132 130 4XX 0.00356 0.00208 0.00004 -0.00020 0.00006 131 4YY 0.00356 0.00208 -0.00020 0.00004 0.00006 132 4ZZ -0.00493 -0.00308 0.00012 0.00012 -0.00001 133 4XY 0.00664 0.00409 -0.00026 -0.00026 0.00005 134 4XZ -0.00150 -0.00305 0.00002 -0.00015 0.00008 135 4YZ -0.00150 -0.00305 -0.00015 0.00002 0.00008 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.05908 0.31572 33 2PX 0.00989 -0.01630 0.39269 34 2PY 0.00989 -0.01630 -0.04564 0.39269 35 2PZ -0.00989 0.01630 0.04564 0.04564 0.39269 36 3S -0.17759 0.28729 -0.04313 -0.04313 0.04313 37 3PX 0.00098 -0.00416 0.16217 -0.03888 0.03888 38 3PY 0.00098 -0.00416 -0.03888 0.16217 0.03888 39 3PZ -0.00098 0.00416 0.03888 0.03888 0.16217 40 4XX -0.01402 -0.00796 0.00396 -0.00053 0.00053 41 4YY -0.01402 -0.00796 -0.00053 0.00396 0.00053 42 4ZZ -0.01402 -0.00796 -0.00053 -0.00053 -0.00396 43 4XY 0.00003 -0.00028 0.00115 0.00115 -0.02167 44 4XZ -0.00003 0.00028 -0.00115 -0.02167 0.00115 45 4YZ -0.00003 0.00028 -0.02167 -0.00115 0.00115 46 6 H 1S -0.05842 0.11410 -0.15090 0.16923 0.15090 47 2S -0.01082 0.03057 -0.10989 0.12493 0.10989 48 3PX -0.00309 0.00581 0.00120 0.00473 0.00636 49 3PY 0.00368 -0.00660 0.00326 0.00196 -0.00326 50 3PZ 0.00309 -0.00581 0.00636 -0.00473 0.00120 51 7 H 1S -0.05842 0.11410 -0.15090 -0.15090 -0.16923 52 2S -0.01082 0.03057 -0.10989 -0.10989 -0.12493 53 3PX -0.00309 0.00581 0.00120 -0.00636 -0.00473 54 3PY -0.00309 0.00581 -0.00636 0.00120 -0.00473 55 3PZ -0.00368 0.00660 -0.00326 -0.00326 0.00196 56 8 H 1S -0.05842 0.11410 0.16923 -0.15090 0.15090 57 2S -0.01082 0.03057 0.12493 -0.10989 0.10989 58 3PX 0.00368 -0.00660 0.00196 0.00326 -0.00326 59 3PY -0.00309 0.00581 0.00473 0.00120 0.00636 60 3PZ 0.00309 -0.00581 -0.00473 0.00636 0.00120 61 9 C 1S -0.00341 0.00556 0.00827 -0.00334 -0.00827 62 2S 0.00556 -0.01314 -0.01910 0.00787 0.01910 63 2PX -0.00827 0.01910 0.01545 0.00395 -0.03941 64 2PY -0.00334 0.00787 -0.00395 -0.00850 0.00395 65 2PZ 0.00827 -0.01910 -0.03941 -0.00395 0.01545 66 3S 0.01192 -0.01696 -0.04000 0.03429 0.04000 67 3PX -0.00626 0.00953 0.00400 0.00334 -0.02794 68 3PY -0.00593 0.00971 -0.00313 0.00656 0.00313 69 3PZ 0.00626 -0.00953 -0.02794 -0.00334 0.00400 70 4XX -0.00065 0.00106 0.00240 0.00147 -0.00298 71 4YY 0.00003 -0.00070 -0.00320 -0.00298 0.00320 72 4ZZ -0.00065 0.00106 0.00298 0.00147 -0.00240 73 4XY -0.00093 0.00212 0.00267 0.00026 -0.00336 74 4XZ 0.00071 -0.00181 -0.00436 -0.00116 0.00436 75 4YZ 0.00093 -0.00212 -0.00336 -0.00026 0.00267 76 10 H 1S 0.00378 -0.00865 -0.00448 0.00229 0.01608 77 2S 0.00095 -0.00414 -0.00950 -0.00570 0.00219 78 3PX 0.00016 -0.00014 0.00075 0.00074 0.00041 79 3PY 0.00024 -0.00031 0.00009 0.00025 0.00054 80 3PZ 0.00007 -0.00047 -0.00098 -0.00038 0.00042 81 11 H 1S -0.00759 0.01739 0.02492 0.00649 -0.02492 82 2S -0.00750 0.01904 0.03835 0.00080 -0.03835 83 3PX 0.00008 -0.00022 -0.00011 -0.00025 -0.00024 84 3PY -0.00015 0.00021 -0.00026 -0.00006 0.00026 85 3PZ -0.00008 0.00022 -0.00024 0.00025 -0.00011 86 12 H 1S 0.00378 -0.00865 -0.01608 0.00229 0.00448 87 2S 0.00095 -0.00414 -0.00219 -0.00570 0.00950 88 3PX -0.00007 0.00047 0.00042 0.00038 -0.00098 89 3PY 0.00024 -0.00031 -0.00054 0.00025 -0.00009 90 3PZ -0.00016 0.00014 0.00041 -0.00074 0.00075 91 13 C 1S -0.00341 0.00556 -0.00334 0.00827 -0.00827 92 2S 0.00556 -0.01314 0.00787 -0.01910 0.01910 93 2PX -0.00334 0.00787 -0.00850 -0.00395 0.00395 94 2PY -0.00827 0.01910 0.00395 0.01545 -0.03941 95 2PZ 0.00827 -0.01910 -0.00395 -0.03941 0.01545 96 3S 0.01192 -0.01696 0.03429 -0.04000 0.04000 97 3PX -0.00593 0.00971 0.00656 -0.00313 0.00313 98 3PY -0.00626 0.00953 0.00334 0.00400 -0.02794 99 3PZ 0.00626 -0.00953 -0.00334 -0.02794 0.00400 100 4XX 0.00003 -0.00070 -0.00298 -0.00320 0.00320 101 4YY -0.00065 0.00106 0.00147 0.00240 -0.00298 102 4ZZ -0.00065 0.00106 0.00147 0.00298 -0.00240 103 4XY -0.00093 0.00212 0.00026 0.00267 -0.00336 104 4XZ 0.00093 -0.00212 -0.00026 -0.00336 0.00267 105 4YZ 0.00071 -0.00181 -0.00116 -0.00436 0.00436 106 14 H 1S -0.00759 0.01739 0.00649 0.02492 -0.02492 107 2S -0.00750 0.01904 0.00080 0.03835 -0.03835 108 3PX -0.00015 0.00021 -0.00006 -0.00026 0.00026 109 3PY 0.00008 -0.00022 -0.00025 -0.00011 -0.00024 110 3PZ -0.00008 0.00022 0.00025 -0.00024 -0.00011 111 15 H 1S 0.00378 -0.00865 0.00229 -0.00448 0.01608 112 2S 0.00095 -0.00414 -0.00570 -0.00950 0.00219 113 3PX 0.00024 -0.00031 0.00025 0.00009 0.00054 114 3PY 0.00016 -0.00014 0.00074 0.00075 0.00041 115 3PZ 0.00007 -0.00047 -0.00038 -0.00098 0.00042 116 16 H 1S 0.00378 -0.00865 0.00229 -0.01608 0.00448 117 2S 0.00095 -0.00414 -0.00570 -0.00219 0.00950 118 3PX 0.00024 -0.00031 0.00025 -0.00054 -0.00009 119 3PY -0.00007 0.00047 0.00038 0.00042 -0.00098 120 3PZ -0.00016 0.00014 -0.00074 0.00041 0.00075 121 17 N 1S 0.00668 -0.01105 -0.03004 -0.03004 0.03004 122 2S -0.00965 0.01516 0.06609 0.06609 -0.06609 123 2PX 0.03324 -0.06750 -0.11267 -0.11479 0.11479 124 2PY 0.03324 -0.06750 -0.11479 -0.11267 0.11479 125 2PZ -0.03324 0.06750 0.11479 0.11479 -0.11267 126 3S 0.00459 -0.01274 0.08959 0.08959 -0.08959 127 3PX 0.01285 -0.02773 -0.05807 -0.07260 0.07260 128 3PY 0.01285 -0.02773 -0.07260 -0.05807 0.07260 129 3PZ -0.01285 0.02773 0.07260 0.07260 -0.05807 130 4XX -0.00054 0.00066 -0.00954 0.00282 -0.00282 131 4YY -0.00054 0.00066 0.00282 -0.00954 -0.00282 132 4ZZ -0.00054 0.00066 0.00282 0.00282 0.00954 133 4XY -0.00381 0.00697 -0.00024 -0.00024 -0.00947 134 4XZ 0.00381 -0.00697 0.00024 -0.00947 -0.00024 135 4YZ 0.00381 -0.00697 -0.00947 0.00024 -0.00024 36 37 38 39 40 36 3S 0.29846 37 3PX -0.00741 0.07120 38 3PY -0.00741 -0.02229 0.07120 39 3PZ 0.00741 0.02229 0.02229 0.07120 40 4XX -0.00676 0.00132 -0.00037 0.00037 0.00056 41 4YY -0.00676 -0.00037 0.00132 0.00037 0.00021 42 4ZZ -0.00676 -0.00037 -0.00037 -0.00132 0.00021 43 4XY -0.00315 -0.00115 -0.00115 -0.00844 0.00009 44 4XZ 0.00315 0.00115 -0.00844 -0.00115 -0.00009 45 4YZ 0.00315 -0.00844 0.00115 -0.00115 -0.00004 46 6 H 1S 0.11621 -0.06141 0.08594 0.06141 -0.00366 47 2S 0.03284 -0.04543 0.06247 0.04543 -0.00127 48 3PX 0.00530 0.00059 0.00219 0.00290 -0.00012 49 3PY -0.00683 0.00101 0.00038 -0.00101 0.00017 50 3PZ -0.00530 0.00290 -0.00219 0.00059 0.00019 51 7 H 1S 0.11621 -0.06141 -0.06141 -0.08594 -0.00366 52 2S 0.03284 -0.04543 -0.04543 -0.06247 -0.00127 53 3PX 0.00530 0.00059 -0.00290 -0.00219 -0.00012 54 3PY 0.00530 -0.00290 0.00059 -0.00219 -0.00019 55 3PZ 0.00683 -0.00101 -0.00101 0.00038 -0.00017 56 8 H 1S 0.11621 0.08594 -0.06141 0.06141 -0.00115 57 2S 0.03284 0.06247 -0.04543 0.04543 -0.00008 58 3PX -0.00683 0.00038 0.00101 -0.00101 0.00015 59 3PY 0.00530 0.00219 0.00059 0.00290 -0.00008 60 3PZ -0.00530 -0.00219 0.00290 0.00059 0.00008 61 9 C 1S 0.01192 0.00626 -0.00593 -0.00626 -0.00065 62 2S -0.01696 -0.00953 0.00971 0.00953 0.00106 63 2PX 0.04000 0.00400 0.00313 -0.02794 -0.00240 64 2PY 0.03429 -0.00334 0.00656 0.00334 0.00147 65 2PZ -0.04000 -0.02794 -0.00313 0.00400 0.00298 66 3S -0.01409 -0.01465 0.02244 0.01465 0.00004 67 3PX 0.01465 -0.00163 0.00142 -0.01497 -0.00091 68 3PY 0.02244 -0.00142 0.00812 0.00142 0.00014 69 3PZ -0.01465 -0.01497 -0.00142 -0.00163 0.00064 70 4XX 0.00004 0.00091 0.00014 -0.00064 -0.00015 71 4YY 0.00051 -0.00095 -0.00102 0.00095 -0.00003 72 4ZZ 0.00004 0.00064 0.00014 -0.00091 0.00016 73 4XY 0.00361 0.00164 0.00017 -0.00178 -0.00011 74 4XZ -0.00133 -0.00106 -0.00032 0.00106 -0.00016 75 4YZ -0.00361 -0.00178 -0.00017 0.00164 0.00031 76 10 H 1S -0.01852 0.00308 0.00009 0.01051 -0.00010 77 2S -0.01052 -0.00087 -0.00376 0.00247 -0.00006 78 3PX -0.00017 0.00037 0.00033 0.00019 -0.00003 79 3PY -0.00030 0.00016 0.00026 0.00046 0.00002 80 3PZ -0.00122 -0.00042 -0.00020 0.00027 0.00003 81 11 H 1S 0.03879 0.01166 0.00846 -0.01166 -0.00107 82 2S 0.03448 0.01656 0.00178 -0.01656 -0.00091 83 3PX -0.00068 -0.00016 -0.00036 -0.00024 -0.00001 84 3PY 0.00028 -0.00012 -0.00008 0.00012 0.00003 85 3PZ 0.00068 -0.00024 0.00036 -0.00016 0.00001 86 12 H 1S -0.01852 -0.01051 0.00009 -0.00308 -0.00036 87 2S -0.01052 -0.00247 -0.00376 0.00087 -0.00070 88 3PX 0.00122 0.00027 0.00020 -0.00042 -0.00004 89 3PY -0.00030 -0.00046 0.00026 -0.00016 0.00003 90 3PZ 0.00017 0.00019 -0.00033 0.00037 0.00004 91 13 C 1S 0.01192 -0.00593 0.00626 -0.00626 0.00003 92 2S -0.01696 0.00971 -0.00953 0.00953 -0.00070 93 2PX 0.03429 0.00656 -0.00334 0.00334 -0.00298 94 2PY 0.04000 0.00313 0.00400 -0.02794 0.00320 95 2PZ -0.04000 -0.00313 -0.02794 0.00400 -0.00320 96 3S -0.01409 0.02244 -0.01465 0.01465 0.00051 97 3PX 0.02244 0.00812 -0.00142 0.00142 -0.00102 98 3PY 0.01465 0.00142 -0.00163 -0.01497 0.00095 99 3PZ -0.01465 -0.00142 -0.01497 -0.00163 -0.00095 100 4XX 0.00051 -0.00102 -0.00095 0.00095 0.00011 101 4YY 0.00004 0.00014 0.00091 -0.00064 -0.00003 102 4ZZ 0.00004 0.00014 0.00064 -0.00091 -0.00003 103 4XY 0.00361 0.00017 0.00164 -0.00178 0.00016 104 4XZ -0.00361 -0.00017 -0.00178 0.00164 -0.00016 105 4YZ -0.00133 -0.00032 -0.00106 0.00106 0.00031 106 14 H 1S 0.03879 0.00846 0.01166 -0.01166 0.00075 107 2S 0.03448 0.00178 0.01656 -0.01656 0.00040 108 3PX 0.00028 -0.00008 -0.00012 0.00012 -0.00008 109 3PY -0.00068 -0.00036 -0.00016 -0.00024 0.00002 110 3PZ 0.00068 0.00036 -0.00024 -0.00016 -0.00002 111 15 H 1S -0.01852 0.00009 0.00308 0.01051 0.00101 112 2S -0.01052 -0.00376 -0.00087 0.00247 0.00097 113 3PX -0.00030 0.00026 0.00016 0.00046 -0.00002 114 3PY -0.00017 0.00033 0.00037 0.00019 0.00007 115 3PZ -0.00122 -0.00020 -0.00042 0.00027 -0.00003 116 16 H 1S -0.01852 0.00009 -0.01051 -0.00308 0.00101 117 2S -0.01052 -0.00376 -0.00247 0.00087 0.00097 118 3PX -0.00030 0.00026 -0.00046 -0.00016 -0.00002 119 3PY 0.00122 0.00020 0.00027 -0.00042 0.00003 120 3PZ 0.00017 -0.00033 0.00019 0.00037 -0.00007 121 17 N 1S 0.02244 -0.00114 -0.00114 0.00114 -0.00055 122 2S -0.05582 0.00269 0.00269 -0.00269 0.00176 123 2PX -0.03409 -0.04483 -0.02965 0.02965 0.00956 124 2PY -0.03409 -0.02965 -0.04483 0.02965 -0.00298 125 2PZ 0.03409 0.02965 0.02965 -0.04483 0.00298 126 3S -0.09906 0.00502 0.00502 -0.00502 0.00289 127 3PX -0.00657 -0.02226 -0.01932 0.01932 0.00544 128 3PY -0.00657 -0.01932 -0.02226 0.01932 -0.00208 129 3PZ 0.00657 0.01932 0.01932 -0.02226 0.00208 130 4XX 0.00178 -0.00441 0.00207 -0.00207 -0.00014 131 4YY 0.00178 0.00207 -0.00441 -0.00207 0.00000 132 4ZZ 0.00178 0.00207 0.00207 0.00441 0.00000 133 4XY 0.00741 -0.00040 -0.00040 -0.00426 -0.00009 134 4XZ -0.00741 0.00040 -0.00426 -0.00040 0.00009 135 4YZ -0.00741 -0.00426 0.00040 -0.00040 0.00029 41 42 43 44 45 41 4YY 0.00056 42 4ZZ 0.00021 0.00056 43 4XY 0.00009 0.00004 0.00150 44 4XZ -0.00004 -0.00009 -0.00028 0.00150 45 4YZ -0.00009 -0.00009 -0.00028 0.00028 0.00150 46 6 H 1S -0.00115 -0.00366 -0.00840 -0.00735 0.00840 47 2S -0.00008 -0.00127 -0.00645 -0.00586 0.00645 48 3PX -0.00008 -0.00019 -0.00029 -0.00024 -0.00007 49 3PY 0.00015 0.00017 0.00022 -0.00016 -0.00022 50 3PZ 0.00008 0.00012 -0.00007 0.00024 -0.00029 51 7 H 1S -0.00366 -0.00115 0.00735 0.00840 0.00840 52 2S -0.00127 -0.00008 0.00586 0.00645 0.00645 53 3PX -0.00019 -0.00008 0.00024 0.00029 -0.00007 54 3PY -0.00012 -0.00008 0.00024 -0.00007 0.00029 55 3PZ -0.00017 -0.00015 -0.00016 0.00022 0.00022 56 8 H 1S -0.00366 -0.00366 -0.00840 0.00840 -0.00735 57 2S -0.00127 -0.00127 -0.00645 0.00645 -0.00586 58 3PX 0.00017 0.00017 0.00022 -0.00022 -0.00016 59 3PY -0.00012 -0.00019 -0.00029 -0.00007 -0.00024 60 3PZ 0.00019 0.00012 -0.00007 -0.00029 0.00024 61 9 C 1S 0.00003 -0.00065 0.00093 0.00071 -0.00093 62 2S -0.00070 0.00106 -0.00212 -0.00181 0.00212 63 2PX 0.00320 -0.00298 0.00267 0.00436 -0.00336 64 2PY -0.00298 0.00147 -0.00026 -0.00116 0.00026 65 2PZ -0.00320 0.00240 -0.00336 -0.00436 0.00267 66 3S 0.00051 0.00004 -0.00361 -0.00133 0.00361 67 3PX 0.00095 -0.00064 0.00164 0.00106 -0.00178 68 3PY -0.00102 0.00014 -0.00017 -0.00032 0.00017 69 3PZ -0.00095 0.00091 -0.00178 -0.00106 0.00164 70 4XX -0.00003 0.00016 0.00011 -0.00016 -0.00031 71 4YY 0.00011 -0.00003 -0.00016 0.00031 0.00016 72 4ZZ -0.00003 -0.00015 0.00031 -0.00016 -0.00011 73 4XY 0.00016 -0.00031 0.00036 0.00030 -0.00006 74 4XZ 0.00031 -0.00016 -0.00030 0.00044 0.00030 75 4YZ -0.00016 0.00011 -0.00006 -0.00030 0.00036 76 10 H 1S 0.00101 -0.00036 -0.00025 0.00025 0.00161 77 2S 0.00097 -0.00070 0.00075 0.00100 0.00140 78 3PX 0.00007 -0.00004 -0.00001 0.00001 -0.00005 79 3PY -0.00002 0.00003 -0.00001 -0.00004 0.00004 80 3PZ -0.00003 0.00004 -0.00006 -0.00005 0.00010 81 11 H 1S 0.00075 -0.00107 0.00217 0.00157 -0.00217 82 2S 0.00040 -0.00091 0.00298 0.00114 -0.00298 83 3PX 0.00002 -0.00001 -0.00001 0.00002 -0.00002 84 3PY -0.00008 0.00003 -0.00003 -0.00007 0.00003 85 3PZ -0.00002 0.00001 -0.00002 -0.00002 -0.00001 86 12 H 1S 0.00101 -0.00010 -0.00161 0.00025 0.00025 87 2S 0.00097 -0.00006 -0.00140 0.00100 -0.00075 88 3PX 0.00003 -0.00003 0.00010 0.00005 -0.00006 89 3PY -0.00002 0.00002 -0.00004 -0.00004 0.00001 90 3PZ -0.00007 0.00003 -0.00005 -0.00001 -0.00001 91 13 C 1S -0.00065 -0.00065 0.00093 -0.00093 0.00071 92 2S 0.00106 0.00106 -0.00212 0.00212 -0.00181 93 2PX 0.00147 0.00147 -0.00026 0.00026 -0.00116 94 2PY -0.00240 -0.00298 0.00267 -0.00336 0.00436 95 2PZ 0.00298 0.00240 -0.00336 0.00267 -0.00436 96 3S 0.00004 0.00004 -0.00361 0.00361 -0.00133 97 3PX 0.00014 0.00014 -0.00017 0.00017 -0.00032 98 3PY -0.00091 -0.00064 0.00164 -0.00178 0.00106 99 3PZ 0.00064 0.00091 -0.00178 0.00164 -0.00106 100 4XX -0.00003 -0.00003 -0.00016 0.00016 0.00031 101 4YY -0.00015 0.00016 0.00011 -0.00031 -0.00016 102 4ZZ 0.00016 -0.00015 0.00031 -0.00011 -0.00016 103 4XY -0.00011 -0.00031 0.00036 -0.00006 0.00030 104 4XZ 0.00031 0.00011 -0.00006 0.00036 -0.00030 105 4YZ -0.00016 -0.00016 -0.00030 0.00030 0.00044 106 14 H 1S -0.00107 -0.00107 0.00217 -0.00217 0.00157 107 2S -0.00091 -0.00091 0.00298 -0.00298 0.00114 108 3PX 0.00003 0.00003 -0.00003 0.00003 -0.00007 109 3PY -0.00001 -0.00001 -0.00001 -0.00002 0.00002 110 3PZ 0.00001 0.00001 -0.00002 -0.00001 -0.00002 111 15 H 1S -0.00010 -0.00036 -0.00025 0.00161 0.00025 112 2S -0.00006 -0.00070 0.00075 0.00140 0.00100 113 3PX 0.00002 0.00003 -0.00001 0.00004 -0.00004 114 3PY -0.00003 -0.00004 -0.00001 -0.00005 0.00001 115 3PZ 0.00003 0.00004 -0.00006 0.00010 -0.00005 116 16 H 1S -0.00036 -0.00010 -0.00161 0.00025 0.00025 117 2S -0.00070 -0.00006 -0.00140 -0.00075 0.00100 118 3PX 0.00003 0.00002 -0.00004 0.00001 -0.00004 119 3PY -0.00004 -0.00003 0.00010 -0.00006 0.00005 120 3PZ 0.00004 0.00003 -0.00005 -0.00001 -0.00001 121 17 N 1S -0.00055 -0.00055 -0.00417 0.00417 0.00417 122 2S 0.00176 0.00176 0.00939 -0.00939 -0.00939 123 2PX -0.00298 -0.00298 -0.00490 0.00490 0.01560 124 2PY 0.00956 -0.00298 -0.00490 0.01560 0.00490 125 2PZ 0.00298 -0.00956 0.01560 -0.00490 -0.00490 126 3S 0.00289 0.00289 0.01226 -0.01226 -0.01226 127 3PX -0.00208 -0.00208 -0.00316 0.00316 0.00870 128 3PY 0.00544 -0.00208 -0.00316 0.00870 0.00316 129 3PZ 0.00208 -0.00544 0.00870 -0.00316 -0.00316 130 4XX 0.00000 0.00000 -0.00005 0.00005 0.00042 131 4YY -0.00014 0.00000 -0.00005 0.00042 0.00005 132 4ZZ 0.00000 -0.00014 -0.00042 0.00005 0.00005 133 4XY -0.00009 -0.00029 0.00077 0.00004 0.00004 134 4XZ 0.00029 0.00009 0.00004 0.00077 -0.00004 135 4YZ 0.00009 0.00009 0.00004 -0.00004 0.00077 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.13968 0.10132 48 3PX 0.00564 0.00316 0.00026 49 3PY -0.00399 -0.00180 -0.00013 0.00021 50 3PZ -0.00564 -0.00316 -0.00012 0.00013 0.00026 51 7 H 1S -0.02213 -0.03571 -0.00248 -0.00307 -0.00306 52 2S -0.03571 -0.03165 -0.00282 -0.00119 -0.00124 53 3PX -0.00248 -0.00282 -0.00003 -0.00010 -0.00004 54 3PY 0.00306 0.00124 0.00004 -0.00012 -0.00023 55 3PZ 0.00307 0.00119 0.00010 -0.00020 -0.00012 56 8 H 1S -0.02213 -0.03571 0.00306 -0.00307 0.00248 57 2S -0.03571 -0.03165 0.00124 -0.00119 0.00282 58 3PX -0.00307 -0.00119 -0.00012 0.00020 0.00010 59 3PY 0.00306 0.00124 0.00023 -0.00012 -0.00004 60 3PZ 0.00248 0.00282 -0.00004 0.00010 -0.00003 61 9 C 1S -0.00759 -0.00750 -0.00008 -0.00015 0.00008 62 2S 0.01739 0.01904 0.00022 0.00021 -0.00022 63 2PX -0.02492 -0.03835 -0.00011 0.00026 -0.00024 64 2PY 0.00649 0.00080 0.00025 -0.00006 -0.00025 65 2PZ 0.02492 0.03835 -0.00024 -0.00026 -0.00011 66 3S 0.03879 0.03448 0.00068 0.00028 -0.00068 67 3PX -0.01166 -0.01656 -0.00016 0.00012 -0.00024 68 3PY 0.00846 0.00178 0.00036 -0.00008 -0.00036 69 3PZ 0.01166 0.01656 -0.00024 -0.00012 -0.00016 70 4XX -0.00107 -0.00091 0.00001 0.00003 -0.00001 71 4YY 0.00075 0.00040 -0.00002 -0.00008 0.00002 72 4ZZ -0.00107 -0.00091 0.00001 0.00003 -0.00001 73 4XY -0.00217 -0.00298 -0.00001 0.00003 -0.00002 74 4XZ 0.00157 0.00114 -0.00002 -0.00007 0.00002 75 4YZ 0.00217 0.00298 -0.00002 -0.00003 -0.00001 76 10 H 1S 0.00529 0.00728 0.00002 -0.00002 0.00009 77 2S -0.00070 0.00009 -0.00026 -0.00017 0.00001 78 3PX -0.00005 -0.00017 0.00002 0.00001 0.00000 79 3PY 0.00023 0.00024 0.00001 0.00001 0.00000 80 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 81 11 H 1S -0.01586 -0.02634 0.00023 0.00042 -0.00023 82 2S -0.02634 -0.03200 0.00000 0.00049 0.00000 83 3PX -0.00023 0.00000 -0.00001 0.00000 0.00001 84 3PY 0.00042 0.00049 0.00000 -0.00001 0.00000 85 3PZ 0.00023 0.00000 0.00001 0.00000 -0.00001 86 12 H 1S 0.00529 0.00728 -0.00009 -0.00002 -0.00002 87 2S -0.00070 0.00009 -0.00001 -0.00017 0.00026 88 3PX -0.00045 -0.00078 0.00000 0.00001 -0.00001 89 3PY 0.00023 0.00024 0.00000 0.00001 -0.00001 90 3PZ 0.00005 0.00017 0.00000 -0.00001 0.00002 91 13 C 1S 0.00378 0.00095 0.00024 -0.00016 -0.00007 92 2S -0.00865 -0.00414 -0.00031 0.00014 0.00047 93 2PX 0.00229 -0.00570 0.00025 -0.00074 0.00038 94 2PY 0.00448 0.00950 -0.00009 0.00075 -0.00098 95 2PZ -0.01608 -0.00219 -0.00054 0.00041 0.00042 96 3S -0.01852 -0.01052 -0.00030 0.00017 0.00122 97 3PX 0.00009 -0.00376 0.00026 -0.00033 0.00020 98 3PY -0.00308 0.00087 -0.00016 0.00037 -0.00042 99 3PZ -0.01051 -0.00247 -0.00046 0.00019 0.00027 100 4XX 0.00101 0.00097 -0.00002 -0.00007 0.00003 101 4YY -0.00010 -0.00006 0.00002 0.00003 -0.00003 102 4ZZ -0.00036 -0.00070 0.00003 0.00004 -0.00004 103 4XY 0.00025 -0.00075 0.00001 -0.00001 -0.00006 104 4XZ -0.00161 -0.00140 -0.00004 -0.00005 0.00010 105 4YZ 0.00025 0.00100 -0.00004 -0.00001 0.00005 106 14 H 1S 0.00529 -0.00070 0.00023 0.00005 -0.00045 107 2S 0.00728 0.00009 0.00024 0.00017 -0.00078 108 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 109 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 110 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 111 15 H 1S -0.00145 -0.00346 -0.00008 -0.00019 0.00030 112 2S -0.00346 -0.00454 -0.00024 -0.00022 0.00014 113 3PX -0.00008 -0.00024 0.00000 -0.00001 0.00002 114 3PY 0.00019 0.00022 0.00001 0.00002 0.00000 115 3PZ -0.00030 -0.00014 -0.00002 0.00000 0.00001 116 16 H 1S -0.00385 0.00768 -0.00036 0.00066 -0.00016 117 2S 0.00768 0.01404 0.00000 0.00039 -0.00033 118 3PX -0.00036 0.00000 -0.00001 0.00002 0.00000 119 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 120 3PZ 0.00066 0.00039 0.00002 -0.00002 0.00000 121 17 N 1S 0.00746 0.00522 -0.00038 -0.00037 0.00038 122 2S -0.01947 -0.01253 0.00049 0.00090 -0.00049 123 2PX 0.03041 0.04534 -0.00157 -0.00151 0.00118 124 2PY -0.00015 -0.00422 -0.00161 -0.00181 0.00161 125 2PZ -0.03041 -0.04534 0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02079 0.00001 0.00187 -0.00001 127 3PX 0.01887 0.02474 -0.00069 -0.00116 0.00066 128 3PY 0.01092 0.00353 -0.00057 -0.00132 0.00057 129 3PZ -0.01887 -0.02474 0.00066 0.00116 -0.00069 130 4XX 0.00356 0.00208 -0.00004 -0.00006 -0.00020 131 4YY -0.00493 -0.00308 -0.00012 0.00001 0.00012 132 4ZZ 0.00356 0.00208 0.00020 -0.00006 0.00004 133 4XY -0.00150 -0.00305 -0.00002 -0.00008 -0.00015 134 4XZ -0.00664 -0.00409 -0.00026 0.00005 0.00026 135 4YZ 0.00150 0.00305 -0.00015 0.00008 -0.00002 51 52 53 54 55 51 7 H 1S 0.21393 52 2S 0.13968 0.10132 53 3PX 0.00564 0.00316 0.00026 54 3PY 0.00564 0.00316 0.00012 0.00026 55 3PZ 0.00399 0.00180 0.00013 0.00013 0.00021 56 8 H 1S -0.02213 -0.03571 0.00306 -0.00248 0.00307 57 2S -0.03571 -0.03165 0.00124 -0.00282 0.00119 58 3PX -0.00307 -0.00119 -0.00012 -0.00010 -0.00020 59 3PY -0.00248 -0.00282 0.00004 -0.00003 0.00010 60 3PZ -0.00306 -0.00124 -0.00023 -0.00004 -0.00012 61 9 C 1S 0.00378 0.00095 0.00007 0.00024 0.00016 62 2S -0.00865 -0.00414 -0.00047 -0.00031 -0.00014 63 2PX 0.01608 0.00219 0.00042 0.00054 0.00041 64 2PY 0.00229 -0.00570 -0.00038 0.00025 0.00074 65 2PZ -0.00448 -0.00950 -0.00098 0.00009 0.00075 66 3S -0.01852 -0.01052 -0.00122 -0.00030 -0.00017 67 3PX 0.01051 0.00247 0.00027 0.00046 0.00019 68 3PY 0.00009 -0.00376 -0.00020 0.00026 0.00033 69 3PZ 0.00308 -0.00087 -0.00042 0.00016 0.00037 70 4XX -0.00036 -0.00070 0.00004 0.00003 -0.00004 71 4YY 0.00101 0.00097 -0.00003 -0.00002 0.00007 72 4ZZ -0.00010 -0.00006 0.00003 0.00002 -0.00003 73 4XY 0.00161 0.00140 0.00010 0.00004 -0.00005 74 4XZ 0.00025 0.00100 -0.00005 -0.00004 0.00001 75 4YZ -0.00025 0.00075 -0.00006 -0.00001 -0.00001 76 10 H 1S -0.00385 0.00768 0.00016 -0.00036 -0.00066 77 2S 0.00768 0.01404 0.00033 0.00000 -0.00039 78 3PX -0.00066 -0.00039 0.00000 -0.00002 -0.00002 79 3PY -0.00036 0.00000 0.00000 -0.00001 -0.00002 80 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 81 11 H 1S 0.00529 -0.00070 0.00045 0.00023 -0.00005 82 2S 0.00728 0.00009 0.00078 0.00024 -0.00017 83 3PX 0.00009 0.00001 0.00000 0.00000 0.00000 84 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 85 3PZ 0.00002 -0.00026 -0.00001 0.00001 0.00002 86 12 H 1S -0.00145 -0.00346 -0.00030 -0.00008 0.00019 87 2S -0.00346 -0.00454 -0.00014 -0.00024 0.00022 88 3PX 0.00030 0.00014 0.00001 0.00002 0.00000 89 3PY -0.00008 -0.00024 -0.00002 0.00000 0.00001 90 3PZ -0.00019 -0.00022 0.00000 -0.00001 0.00002 91 13 C 1S 0.00378 0.00095 0.00024 0.00007 0.00016 92 2S -0.00865 -0.00414 -0.00031 -0.00047 -0.00014 93 2PX 0.00229 -0.00570 0.00025 -0.00038 0.00074 94 2PY 0.01608 0.00219 0.00054 0.00042 0.00041 95 2PZ -0.00448 -0.00950 0.00009 -0.00098 0.00075 96 3S -0.01852 -0.01052 -0.00030 -0.00122 -0.00017 97 3PX 0.00009 -0.00376 0.00026 -0.00020 0.00033 98 3PY 0.01051 0.00247 0.00046 0.00027 0.00019 99 3PZ 0.00308 -0.00087 0.00016 -0.00042 0.00037 100 4XX 0.00101 0.00097 -0.00002 -0.00003 0.00007 101 4YY -0.00036 -0.00070 0.00003 0.00004 -0.00004 102 4ZZ -0.00010 -0.00006 0.00002 0.00003 -0.00003 103 4XY 0.00161 0.00140 0.00004 0.00010 -0.00005 104 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 105 4YZ 0.00025 0.00100 -0.00004 -0.00005 0.00001 106 14 H 1S 0.00529 -0.00070 0.00023 0.00045 -0.00005 107 2S 0.00728 0.00009 0.00024 0.00078 -0.00017 108 3PX -0.00002 -0.00017 0.00001 -0.00001 0.00001 109 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00002 -0.00026 0.00001 -0.00001 0.00002 111 15 H 1S -0.00385 0.00768 -0.00036 0.00016 -0.00066 112 2S 0.00768 0.01404 0.00000 0.00033 -0.00039 113 3PX -0.00036 0.00000 -0.00001 0.00000 -0.00002 114 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 115 3PZ 0.00016 0.00033 0.00000 0.00000 0.00000 116 16 H 1S -0.00145 -0.00346 -0.00008 -0.00030 0.00019 117 2S -0.00346 -0.00454 -0.00024 -0.00014 0.00022 118 3PX -0.00008 -0.00024 0.00000 -0.00002 0.00001 119 3PY 0.00030 0.00014 0.00002 0.00001 0.00000 120 3PZ -0.00019 -0.00022 -0.00001 0.00000 0.00002 121 17 N 1S 0.00746 0.00522 -0.00038 -0.00038 0.00037 122 2S -0.01947 -0.01253 0.00049 0.00049 -0.00090 123 2PX 0.03041 0.04534 -0.00157 -0.00118 0.00151 124 2PY 0.03041 0.04534 -0.00118 -0.00157 0.00151 125 2PZ 0.00015 0.00422 0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02079 0.00001 0.00001 -0.00187 127 3PX 0.01887 0.02474 -0.00069 -0.00066 0.00116 128 3PY 0.01887 0.02474 -0.00066 -0.00069 0.00116 129 3PZ -0.01092 -0.00353 0.00057 0.00057 -0.00132 130 4XX 0.00356 0.00208 -0.00004 0.00020 0.00006 131 4YY 0.00356 0.00208 0.00020 -0.00004 0.00006 132 4ZZ -0.00493 -0.00308 -0.00012 -0.00012 -0.00001 133 4XY 0.00664 0.00409 0.00026 0.00026 0.00005 134 4XZ 0.00150 0.00305 0.00002 -0.00015 -0.00008 135 4YZ 0.00150 0.00305 -0.00015 0.00002 -0.00008 56 57 58 59 60 56 8 H 1S 0.21393 57 2S 0.13968 0.10132 58 3PX -0.00399 -0.00180 0.00021 59 3PY 0.00564 0.00316 -0.00013 0.00026 60 3PZ -0.00564 -0.00316 0.00013 -0.00012 0.00026 61 9 C 1S 0.00378 0.00095 -0.00016 0.00024 -0.00007 62 2S -0.00865 -0.00414 0.00014 -0.00031 0.00047 63 2PX 0.00448 0.00950 0.00075 -0.00009 -0.00098 64 2PY 0.00229 -0.00570 -0.00074 0.00025 0.00038 65 2PZ -0.01608 -0.00219 0.00041 -0.00054 0.00042 66 3S -0.01852 -0.01052 0.00017 -0.00030 0.00122 67 3PX -0.00308 0.00087 0.00037 -0.00016 -0.00042 68 3PY 0.00009 -0.00376 -0.00033 0.00026 0.00020 69 3PZ -0.01051 -0.00247 0.00019 -0.00046 0.00027 70 4XX -0.00010 -0.00006 0.00003 0.00002 -0.00003 71 4YY 0.00101 0.00097 -0.00007 -0.00002 0.00003 72 4ZZ -0.00036 -0.00070 0.00004 0.00003 -0.00004 73 4XY 0.00025 -0.00075 -0.00001 0.00001 -0.00006 74 4XZ 0.00025 0.00100 -0.00001 -0.00004 0.00005 75 4YZ -0.00161 -0.00140 -0.00005 -0.00004 0.00010 76 10 H 1S -0.00145 -0.00346 -0.00019 -0.00008 0.00030 77 2S -0.00346 -0.00454 -0.00022 -0.00024 0.00014 78 3PX 0.00019 0.00022 0.00002 0.00001 0.00000 79 3PY -0.00008 -0.00024 -0.00001 0.00000 0.00002 80 3PZ -0.00030 -0.00014 0.00000 -0.00002 0.00001 81 11 H 1S 0.00529 -0.00070 0.00005 0.00023 -0.00045 82 2S 0.00728 0.00009 0.00017 0.00024 -0.00078 83 3PX -0.00002 0.00026 0.00002 -0.00001 -0.00001 84 3PY -0.00002 -0.00017 -0.00001 0.00001 0.00001 85 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00000 86 12 H 1S -0.00385 0.00768 0.00066 -0.00036 -0.00016 87 2S 0.00768 0.01404 0.00039 0.00000 -0.00033 88 3PX -0.00016 -0.00033 0.00000 0.00000 0.00000 89 3PY -0.00036 0.00000 0.00002 -0.00001 0.00000 90 3PZ 0.00066 0.00039 -0.00002 0.00002 0.00000 91 13 C 1S -0.00759 -0.00750 -0.00015 -0.00008 0.00008 92 2S 0.01739 0.01904 0.00021 0.00022 -0.00022 93 2PX 0.00649 0.00080 -0.00006 0.00025 -0.00025 94 2PY -0.02492 -0.03835 0.00026 -0.00011 -0.00024 95 2PZ 0.02492 0.03835 -0.00026 -0.00024 -0.00011 96 3S 0.03879 0.03448 0.00028 0.00068 -0.00068 97 3PX 0.00846 0.00178 -0.00008 0.00036 -0.00036 98 3PY -0.01166 -0.01656 0.00012 -0.00016 -0.00024 99 3PZ 0.01166 0.01656 -0.00012 -0.00024 -0.00016 100 4XX 0.00075 0.00040 -0.00008 -0.00002 0.00002 101 4YY -0.00107 -0.00091 0.00003 0.00001 -0.00001 102 4ZZ -0.00107 -0.00091 0.00003 0.00001 -0.00001 103 4XY -0.00217 -0.00298 0.00003 -0.00001 -0.00002 104 4XZ 0.00217 0.00298 -0.00003 -0.00002 -0.00001 105 4YZ 0.00157 0.00114 -0.00007 -0.00002 0.00002 106 14 H 1S -0.01586 -0.02634 0.00042 0.00023 -0.00023 107 2S -0.02634 -0.03200 0.00049 0.00000 0.00000 108 3PX 0.00042 0.00049 -0.00001 0.00000 0.00000 109 3PY -0.00023 0.00000 0.00000 -0.00001 0.00001 110 3PZ 0.00023 0.00000 0.00000 0.00001 -0.00001 111 15 H 1S 0.00529 0.00728 -0.00002 0.00002 0.00009 112 2S -0.00070 0.00009 -0.00017 -0.00026 0.00001 113 3PX 0.00023 0.00024 0.00001 0.00001 0.00000 114 3PY -0.00005 -0.00017 0.00001 0.00002 0.00000 115 3PZ 0.00045 0.00078 -0.00001 -0.00001 0.00000 116 16 H 1S 0.00529 0.00728 -0.00002 -0.00009 -0.00002 117 2S -0.00070 0.00009 -0.00017 -0.00001 0.00026 118 3PX 0.00023 0.00024 0.00001 0.00000 -0.00001 119 3PY -0.00045 -0.00078 0.00001 0.00000 -0.00001 120 3PZ 0.00005 0.00017 -0.00001 0.00000 0.00002 121 17 N 1S 0.00746 0.00522 -0.00037 -0.00038 0.00038 122 2S -0.01947 -0.01253 0.00090 0.00049 -0.00049 123 2PX -0.00015 -0.00422 -0.00181 -0.00161 0.00161 124 2PY 0.03041 0.04534 -0.00151 -0.00157 0.00118 125 2PZ -0.03041 -0.04534 0.00151 0.00118 -0.00157 126 3S -0.03826 -0.02079 0.00187 0.00001 -0.00001 127 3PX 0.01092 0.00353 -0.00132 -0.00057 0.00057 128 3PY 0.01887 0.02474 -0.00116 -0.00069 0.00066 129 3PZ -0.01887 -0.02474 0.00116 0.00066 -0.00069 130 4XX -0.00493 -0.00308 0.00001 -0.00012 0.00012 131 4YY 0.00356 0.00208 -0.00006 -0.00004 -0.00020 132 4ZZ 0.00356 0.00208 -0.00006 0.00020 0.00004 133 4XY -0.00150 -0.00305 -0.00008 -0.00002 -0.00015 134 4XZ 0.00150 0.00305 0.00008 -0.00015 -0.00002 135 4YZ -0.00664 -0.00409 0.00005 -0.00026 0.00026 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.05908 0.31572 63 2PX -0.00989 0.01630 0.39269 64 2PY 0.00989 -0.01630 0.04564 0.39269 65 2PZ 0.00989 -0.01630 0.04564 -0.04564 0.39269 66 3S -0.17759 0.28729 0.04313 -0.04313 -0.04313 67 3PX -0.00098 0.00416 0.16217 0.03888 0.03888 68 3PY 0.00098 -0.00416 0.03888 0.16217 -0.03888 69 3PZ 0.00098 -0.00416 0.03888 -0.03888 0.16217 70 4XX -0.01402 -0.00796 -0.00396 -0.00053 -0.00053 71 4YY -0.01402 -0.00796 0.00053 0.00396 -0.00053 72 4ZZ -0.01402 -0.00796 0.00053 -0.00053 0.00396 73 4XY -0.00003 0.00028 0.00115 -0.00115 -0.02167 74 4XZ -0.00003 0.00028 0.00115 -0.02167 -0.00115 75 4YZ 0.00003 -0.00028 -0.02167 0.00115 0.00115 76 10 H 1S -0.05842 0.11410 -0.16923 -0.15090 -0.15090 77 2S -0.01082 0.03057 -0.12493 -0.10989 -0.10989 78 3PX -0.00368 0.00660 0.00196 -0.00326 -0.00326 79 3PY -0.00309 0.00581 -0.00473 0.00120 -0.00636 80 3PZ -0.00309 0.00581 -0.00473 -0.00636 0.00120 81 11 H 1S -0.05842 0.11410 0.15090 0.16923 -0.15090 82 2S -0.01082 0.03057 0.10989 0.12493 -0.10989 83 3PX 0.00309 -0.00581 0.00120 -0.00473 0.00636 84 3PY 0.00368 -0.00660 -0.00326 0.00196 0.00326 85 3PZ -0.00309 0.00581 0.00636 0.00473 0.00120 86 12 H 1S -0.05842 0.11410 0.15090 -0.15090 0.16923 87 2S -0.01082 0.03057 0.10989 -0.10989 0.12493 88 3PX 0.00309 -0.00581 0.00120 0.00636 -0.00473 89 3PY -0.00309 0.00581 0.00636 0.00120 0.00473 90 3PZ 0.00368 -0.00660 -0.00326 0.00326 0.00196 91 13 C 1S -0.00341 0.00556 -0.00827 0.00827 -0.00334 92 2S 0.00556 -0.01314 0.01910 -0.01910 0.00787 93 2PX 0.00827 -0.01910 0.01545 -0.03941 -0.00395 94 2PY -0.00827 0.01910 -0.03941 0.01545 0.00395 95 2PZ -0.00334 0.00787 0.00395 -0.00395 -0.00850 96 3S 0.01192 -0.01696 0.04000 -0.04000 0.03429 97 3PX 0.00626 -0.00953 0.00400 -0.02794 -0.00334 98 3PY -0.00626 0.00953 -0.02794 0.00400 0.00334 99 3PZ -0.00593 0.00971 0.00313 -0.00313 0.00656 100 4XX -0.00065 0.00106 -0.00240 0.00298 0.00147 101 4YY -0.00065 0.00106 -0.00298 0.00240 0.00147 102 4ZZ 0.00003 -0.00070 0.00320 -0.00320 -0.00298 103 4XY 0.00071 -0.00181 0.00436 -0.00436 -0.00116 104 4XZ 0.00093 -0.00212 0.00267 -0.00336 -0.00026 105 4YZ -0.00093 0.00212 -0.00336 0.00267 0.00026 106 14 H 1S 0.00378 -0.00865 0.00448 -0.01608 0.00229 107 2S 0.00095 -0.00414 0.00950 -0.00219 -0.00570 108 3PX -0.00016 0.00014 0.00075 0.00041 -0.00074 109 3PY -0.00007 0.00047 -0.00098 0.00042 0.00038 110 3PZ 0.00024 -0.00031 -0.00009 -0.00054 0.00025 111 15 H 1S 0.00378 -0.00865 0.01608 -0.00448 0.00229 112 2S 0.00095 -0.00414 0.00219 -0.00950 -0.00570 113 3PX 0.00007 -0.00047 0.00042 -0.00098 -0.00038 114 3PY 0.00016 -0.00014 0.00041 0.00075 0.00074 115 3PZ 0.00024 -0.00031 0.00054 0.00009 0.00025 116 16 H 1S -0.00759 0.01739 -0.02492 0.02492 0.00649 117 2S -0.00750 0.01904 -0.03835 0.03835 0.00080 118 3PX -0.00008 0.00022 -0.00011 -0.00024 0.00025 119 3PY 0.00008 -0.00022 -0.00024 -0.00011 -0.00025 120 3PZ -0.00015 0.00021 0.00026 -0.00026 -0.00006 121 17 N 1S 0.00668 -0.01105 0.03004 -0.03004 -0.03004 122 2S -0.00965 0.01516 -0.06609 0.06609 0.06609 123 2PX -0.03324 0.06750 -0.11267 0.11479 0.11479 124 2PY 0.03324 -0.06750 0.11479 -0.11267 -0.11479 125 2PZ 0.03324 -0.06750 0.11479 -0.11479 -0.11267 126 3S 0.00459 -0.01274 -0.08959 0.08959 0.08959 127 3PX -0.01285 0.02773 -0.05807 0.07260 0.07260 128 3PY 0.01285 -0.02773 0.07260 -0.05807 -0.07260 129 3PZ 0.01285 -0.02773 0.07260 -0.07260 -0.05807 130 4XX -0.00054 0.00066 0.00954 0.00282 0.00282 131 4YY -0.00054 0.00066 -0.00282 -0.00954 0.00282 132 4ZZ -0.00054 0.00066 -0.00282 0.00282 -0.00954 133 4XY 0.00381 -0.00697 -0.00024 0.00024 -0.00947 134 4XZ 0.00381 -0.00697 -0.00024 -0.00947 0.00024 135 4YZ -0.00381 0.00697 -0.00947 -0.00024 -0.00024 66 67 68 69 70 66 3S 0.29846 67 3PX 0.00741 0.07120 68 3PY -0.00741 0.02229 0.07120 69 3PZ -0.00741 0.02229 -0.02229 0.07120 70 4XX -0.00676 -0.00132 -0.00037 -0.00037 0.00056 71 4YY -0.00676 0.00037 0.00132 -0.00037 0.00021 72 4ZZ -0.00676 0.00037 -0.00037 0.00132 0.00021 73 4XY 0.00315 -0.00115 0.00115 -0.00844 -0.00009 74 4XZ 0.00315 -0.00115 -0.00844 0.00115 -0.00009 75 4YZ -0.00315 -0.00844 -0.00115 -0.00115 0.00004 76 10 H 1S 0.11621 -0.08594 -0.06141 -0.06141 -0.00115 77 2S 0.03284 -0.06247 -0.04543 -0.04543 -0.00008 78 3PX 0.00683 0.00038 -0.00101 -0.00101 -0.00015 79 3PY 0.00530 -0.00219 0.00059 -0.00290 -0.00008 80 3PZ 0.00530 -0.00219 -0.00290 0.00059 -0.00008 81 11 H 1S 0.11621 0.06141 0.08594 -0.06141 -0.00366 82 2S 0.03284 0.04543 0.06247 -0.04543 -0.00127 83 3PX -0.00530 0.00059 -0.00219 0.00290 0.00012 84 3PY -0.00683 -0.00101 0.00038 0.00101 0.00017 85 3PZ 0.00530 0.00290 0.00219 0.00059 -0.00019 86 12 H 1S 0.11621 0.06141 -0.06141 0.08594 -0.00366 87 2S 0.03284 0.04543 -0.04543 0.06247 -0.00127 88 3PX -0.00530 0.00059 0.00290 -0.00219 0.00012 89 3PY 0.00530 0.00290 0.00059 0.00219 -0.00019 90 3PZ -0.00683 -0.00101 0.00101 0.00038 0.00017 91 13 C 1S 0.01192 -0.00626 0.00626 -0.00593 -0.00065 92 2S -0.01696 0.00953 -0.00953 0.00971 0.00106 93 2PX -0.04000 0.00400 -0.02794 -0.00313 0.00240 94 2PY 0.04000 -0.02794 0.00400 0.00313 -0.00298 95 2PZ 0.03429 0.00334 -0.00334 0.00656 0.00147 96 3S -0.01409 0.01465 -0.01465 0.02244 0.00004 97 3PX -0.01465 -0.00163 -0.01497 -0.00142 0.00091 98 3PY 0.01465 -0.01497 -0.00163 0.00142 -0.00064 99 3PZ 0.02244 0.00142 -0.00142 0.00812 0.00014 100 4XX 0.00004 -0.00091 0.00064 0.00014 -0.00015 101 4YY 0.00004 -0.00064 0.00091 0.00014 0.00016 102 4ZZ 0.00051 0.00095 -0.00095 -0.00102 -0.00003 103 4XY -0.00133 0.00106 -0.00106 -0.00032 -0.00016 104 4XZ -0.00361 0.00164 -0.00178 -0.00017 0.00011 105 4YZ 0.00361 -0.00178 0.00164 0.00017 -0.00031 106 14 H 1S -0.01852 -0.00308 -0.01051 0.00009 -0.00010 107 2S -0.01052 0.00087 -0.00247 -0.00376 -0.00006 108 3PX 0.00017 0.00037 0.00019 -0.00033 0.00003 109 3PY 0.00122 -0.00042 0.00027 0.00020 -0.00003 110 3PZ -0.00030 -0.00016 -0.00046 0.00026 0.00002 111 15 H 1S -0.01852 0.01051 0.00308 0.00009 -0.00036 112 2S -0.01052 0.00247 -0.00087 -0.00376 -0.00070 113 3PX -0.00122 0.00027 -0.00042 -0.00020 0.00004 114 3PY -0.00017 0.00019 0.00037 0.00033 -0.00004 115 3PZ -0.00030 0.00046 0.00016 0.00026 0.00003 116 16 H 1S 0.03879 -0.01166 0.01166 0.00846 -0.00107 117 2S 0.03448 -0.01656 0.01656 0.00178 -0.00091 118 3PX 0.00068 -0.00016 -0.00024 0.00036 0.00001 119 3PY -0.00068 -0.00024 -0.00016 -0.00036 -0.00001 120 3PZ 0.00028 0.00012 -0.00012 -0.00008 0.00003 121 17 N 1S 0.02244 0.00114 -0.00114 -0.00114 -0.00055 122 2S -0.05582 -0.00269 0.00269 0.00269 0.00176 123 2PX 0.03409 -0.04483 0.02965 0.02965 -0.00956 124 2PY -0.03409 0.02965 -0.04483 -0.02965 -0.00298 125 2PZ -0.03409 0.02965 -0.02965 -0.04483 -0.00298 126 3S -0.09906 -0.00502 0.00502 0.00502 0.00289 127 3PX 0.00657 -0.02226 0.01932 0.01932 -0.00544 128 3PY -0.00657 0.01932 -0.02226 -0.01932 -0.00208 129 3PZ -0.00657 0.01932 -0.01932 -0.02226 -0.00208 130 4XX 0.00178 0.00441 0.00207 0.00207 -0.00014 131 4YY 0.00178 -0.00207 -0.00441 0.00207 0.00000 132 4ZZ 0.00178 -0.00207 0.00207 -0.00441 0.00000 133 4XY -0.00741 -0.00040 0.00040 -0.00426 0.00009 134 4XZ -0.00741 -0.00040 -0.00426 0.00040 0.00009 135 4YZ 0.00741 -0.00426 -0.00040 -0.00040 -0.00029 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00021 0.00056 73 4XY -0.00009 -0.00004 0.00150 74 4XZ -0.00004 -0.00009 0.00028 0.00150 75 4YZ 0.00009 0.00009 -0.00028 -0.00028 0.00150 76 10 H 1S -0.00366 -0.00366 0.00840 0.00840 0.00735 77 2S -0.00127 -0.00127 0.00645 0.00645 0.00586 78 3PX -0.00017 -0.00017 0.00022 0.00022 -0.00016 79 3PY -0.00012 -0.00019 0.00029 -0.00007 0.00024 80 3PZ -0.00019 -0.00012 -0.00007 0.00029 0.00024 81 11 H 1S -0.00115 -0.00366 0.00840 -0.00735 -0.00840 82 2S -0.00008 -0.00127 0.00645 -0.00586 -0.00645 83 3PX 0.00008 0.00019 -0.00029 0.00024 -0.00007 84 3PY 0.00015 0.00017 -0.00022 -0.00016 0.00022 85 3PZ -0.00008 -0.00012 -0.00007 -0.00024 -0.00029 86 12 H 1S -0.00366 -0.00115 -0.00735 0.00840 -0.00840 87 2S -0.00127 -0.00008 -0.00586 0.00645 -0.00645 88 3PX 0.00019 0.00008 0.00024 -0.00029 -0.00007 89 3PY -0.00012 -0.00008 -0.00024 -0.00007 -0.00029 90 3PZ 0.00017 0.00015 -0.00016 -0.00022 0.00022 91 13 C 1S -0.00065 0.00003 0.00071 -0.00093 0.00093 92 2S 0.00106 -0.00070 -0.00181 0.00212 -0.00212 93 2PX 0.00298 -0.00320 -0.00436 0.00267 -0.00336 94 2PY -0.00240 0.00320 0.00436 -0.00336 0.00267 95 2PZ 0.00147 -0.00298 -0.00116 0.00026 -0.00026 96 3S 0.00004 0.00051 -0.00133 0.00361 -0.00361 97 3PX 0.00064 -0.00095 -0.00106 0.00164 -0.00178 98 3PY -0.00091 0.00095 0.00106 -0.00178 0.00164 99 3PZ 0.00014 -0.00102 -0.00032 0.00017 -0.00017 100 4XX 0.00016 -0.00003 -0.00016 -0.00011 0.00031 101 4YY -0.00015 -0.00003 -0.00016 -0.00031 0.00011 102 4ZZ -0.00003 0.00011 0.00031 0.00016 -0.00016 103 4XY -0.00016 0.00031 0.00044 0.00030 -0.00030 104 4XZ 0.00031 -0.00016 -0.00030 0.00036 -0.00006 105 4YZ -0.00011 0.00016 0.00030 -0.00006 0.00036 106 14 H 1S -0.00036 0.00101 0.00025 0.00025 -0.00161 107 2S -0.00070 0.00097 0.00100 -0.00075 -0.00140 108 3PX 0.00004 -0.00007 -0.00001 -0.00001 -0.00005 109 3PY -0.00004 0.00003 0.00005 -0.00006 0.00010 110 3PZ 0.00003 -0.00002 -0.00004 0.00001 -0.00004 111 15 H 1S -0.00010 0.00101 0.00025 0.00161 -0.00025 112 2S -0.00006 0.00097 0.00100 0.00140 0.00075 113 3PX 0.00003 -0.00003 -0.00005 0.00010 -0.00006 114 3PY -0.00003 0.00007 0.00001 -0.00005 -0.00001 115 3PZ 0.00002 -0.00002 -0.00004 0.00004 -0.00001 116 16 H 1S -0.00107 0.00075 0.00157 -0.00217 0.00217 117 2S -0.00091 0.00040 0.00114 -0.00298 0.00298 118 3PX 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 119 3PY -0.00001 0.00002 0.00002 -0.00002 -0.00001 120 3PZ 0.00003 -0.00008 -0.00007 0.00003 -0.00003 121 17 N 1S -0.00055 -0.00055 0.00417 0.00417 -0.00417 122 2S 0.00176 0.00176 -0.00939 -0.00939 0.00939 123 2PX 0.00298 0.00298 -0.00490 -0.00490 0.01560 124 2PY 0.00956 -0.00298 0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00956 0.01560 0.00490 -0.00490 126 3S 0.00289 0.00289 -0.01226 -0.01226 0.01226 127 3PX 0.00208 0.00208 -0.00316 -0.00316 0.00870 128 3PY 0.00544 -0.00208 0.00316 0.00870 -0.00316 129 3PZ -0.00208 0.00544 0.00870 0.00316 -0.00316 130 4XX 0.00000 0.00000 0.00005 0.00005 -0.00042 131 4YY -0.00014 0.00000 0.00005 0.00042 -0.00005 132 4ZZ 0.00000 -0.00014 0.00042 0.00005 -0.00005 133 4XY 0.00009 0.00029 0.00077 -0.00004 0.00004 134 4XZ 0.00029 0.00009 -0.00004 0.00077 0.00004 135 4YZ -0.00009 -0.00009 0.00004 0.00004 0.00077 76 77 78 79 80 76 10 H 1S 0.21393 77 2S 0.13968 0.10132 78 3PX 0.00399 0.00180 0.00021 79 3PY 0.00564 0.00316 0.00013 0.00026 80 3PZ 0.00564 0.00316 0.00013 0.00012 0.00026 81 11 H 1S -0.02213 -0.03571 0.00307 0.00306 -0.00248 82 2S -0.03571 -0.03165 0.00119 0.00124 -0.00282 83 3PX -0.00306 -0.00124 -0.00012 -0.00023 -0.00004 84 3PY -0.00307 -0.00119 -0.00020 -0.00012 -0.00010 85 3PZ -0.00248 -0.00282 0.00010 0.00004 -0.00003 86 12 H 1S -0.02213 -0.03571 0.00307 -0.00248 0.00306 87 2S -0.03571 -0.03165 0.00119 -0.00282 0.00124 88 3PX -0.00306 -0.00124 -0.00012 -0.00004 -0.00023 89 3PY -0.00248 -0.00282 0.00010 -0.00003 0.00004 90 3PZ -0.00307 -0.00119 -0.00020 -0.00010 -0.00012 91 13 C 1S 0.00378 0.00095 0.00016 0.00007 0.00024 92 2S -0.00865 -0.00414 -0.00014 -0.00047 -0.00031 93 2PX -0.00448 -0.00950 0.00075 -0.00098 0.00009 94 2PY 0.01608 0.00219 0.00041 0.00042 0.00054 95 2PZ 0.00229 -0.00570 0.00074 -0.00038 0.00025 96 3S -0.01852 -0.01052 -0.00017 -0.00122 -0.00030 97 3PX 0.00308 -0.00087 0.00037 -0.00042 0.00016 98 3PY 0.01051 0.00247 0.00019 0.00027 0.00046 99 3PZ 0.00009 -0.00376 0.00033 -0.00020 0.00026 100 4XX -0.00010 -0.00006 -0.00003 0.00003 0.00002 101 4YY -0.00036 -0.00070 -0.00004 0.00004 0.00003 102 4ZZ 0.00101 0.00097 0.00007 -0.00003 -0.00002 103 4XY 0.00025 0.00100 0.00001 -0.00005 -0.00004 104 4XZ -0.00025 0.00075 -0.00001 -0.00006 -0.00001 105 4YZ 0.00161 0.00140 -0.00005 0.00010 0.00004 106 14 H 1S -0.00145 -0.00346 0.00019 -0.00030 -0.00008 107 2S -0.00346 -0.00454 0.00022 -0.00014 -0.00024 108 3PX -0.00019 -0.00022 0.00002 0.00000 -0.00001 109 3PY 0.00030 0.00014 0.00000 0.00001 0.00002 110 3PZ -0.00008 -0.00024 0.00001 -0.00002 0.00000 111 15 H 1S -0.00385 0.00768 -0.00066 0.00016 -0.00036 112 2S 0.00768 0.01404 -0.00039 0.00033 0.00000 113 3PX 0.00016 0.00033 0.00000 0.00000 0.00000 114 3PY -0.00066 -0.00039 -0.00002 0.00000 -0.00002 115 3PZ -0.00036 0.00000 -0.00002 0.00000 -0.00001 116 16 H 1S 0.00529 -0.00070 -0.00005 0.00045 0.00023 117 2S 0.00728 0.00009 -0.00017 0.00078 0.00024 118 3PX 0.00002 -0.00026 0.00002 -0.00001 0.00001 119 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 120 3PZ -0.00002 -0.00017 0.00001 -0.00001 0.00001 121 17 N 1S 0.00746 0.00522 0.00037 -0.00038 -0.00038 122 2S -0.01947 -0.01253 -0.00090 0.00049 0.00049 123 2PX 0.00015 0.00422 -0.00181 0.00161 0.00161 124 2PY 0.03041 0.04534 0.00151 -0.00157 -0.00118 125 2PZ 0.03041 0.04534 0.00151 -0.00118 -0.00157 126 3S -0.03826 -0.02079 -0.00187 0.00001 0.00001 127 3PX -0.01092 -0.00353 -0.00132 0.00057 0.00057 128 3PY 0.01887 0.02474 0.00116 -0.00069 -0.00066 129 3PZ 0.01887 0.02474 0.00116 -0.00066 -0.00069 130 4XX -0.00493 -0.00308 -0.00001 -0.00012 -0.00012 131 4YY 0.00356 0.00208 0.00006 -0.00004 0.00020 132 4ZZ 0.00356 0.00208 0.00006 0.00020 -0.00004 133 4XY 0.00150 0.00305 -0.00008 0.00002 -0.00015 134 4XZ 0.00150 0.00305 -0.00008 -0.00015 0.00002 135 4YZ 0.00664 0.00409 0.00005 0.00026 0.00026 81 82 83 84 85 81 11 H 1S 0.21393 82 2S 0.13968 0.10132 83 3PX -0.00564 -0.00316 0.00026 84 3PY -0.00399 -0.00180 0.00013 0.00021 85 3PZ 0.00564 0.00316 -0.00012 -0.00013 0.00026 86 12 H 1S -0.02213 -0.03571 0.00248 -0.00307 0.00306 87 2S -0.03571 -0.03165 0.00282 -0.00119 0.00124 88 3PX 0.00248 0.00282 -0.00003 0.00010 -0.00004 89 3PY 0.00306 0.00124 -0.00004 -0.00012 0.00023 90 3PZ -0.00307 -0.00119 0.00010 0.00020 -0.00012 91 13 C 1S 0.00378 0.00095 -0.00007 -0.00016 0.00024 92 2S -0.00865 -0.00414 0.00047 0.00014 -0.00031 93 2PX -0.01608 -0.00219 0.00042 0.00041 -0.00054 94 2PY 0.00448 0.00950 -0.00098 0.00075 -0.00009 95 2PZ 0.00229 -0.00570 0.00038 -0.00074 0.00025 96 3S -0.01852 -0.01052 0.00122 0.00017 -0.00030 97 3PX -0.01051 -0.00247 0.00027 0.00019 -0.00046 98 3PY -0.00308 0.00087 -0.00042 0.00037 -0.00016 99 3PZ 0.00009 -0.00376 0.00020 -0.00033 0.00026 100 4XX -0.00036 -0.00070 -0.00004 0.00004 0.00003 101 4YY -0.00010 -0.00006 -0.00003 0.00003 0.00002 102 4ZZ 0.00101 0.00097 0.00003 -0.00007 -0.00002 103 4XY 0.00025 0.00100 0.00005 -0.00001 -0.00004 104 4XZ -0.00161 -0.00140 0.00010 -0.00005 -0.00004 105 4YZ 0.00025 -0.00075 -0.00006 -0.00001 0.00001 106 14 H 1S -0.00385 0.00768 -0.00016 0.00066 -0.00036 107 2S 0.00768 0.01404 -0.00033 0.00039 0.00000 108 3PX 0.00066 0.00039 0.00000 -0.00002 0.00002 109 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 110 3PZ -0.00036 0.00000 0.00000 0.00002 -0.00001 111 15 H 1S -0.00145 -0.00346 0.00030 -0.00019 -0.00008 112 2S -0.00346 -0.00454 0.00014 -0.00022 -0.00024 113 3PX -0.00030 -0.00014 0.00001 0.00000 -0.00002 114 3PY 0.00019 0.00022 0.00000 0.00002 0.00001 115 3PZ -0.00008 -0.00024 0.00002 -0.00001 0.00000 116 16 H 1S 0.00529 -0.00070 -0.00045 0.00005 0.00023 117 2S 0.00728 0.00009 -0.00078 0.00017 0.00024 118 3PX -0.00009 -0.00001 0.00000 0.00000 0.00000 119 3PY -0.00002 0.00026 -0.00001 0.00002 -0.00001 120 3PZ -0.00002 -0.00017 0.00001 -0.00001 0.00001 121 17 N 1S 0.00746 0.00522 0.00038 -0.00037 -0.00038 122 2S -0.01947 -0.01253 -0.00049 0.00090 0.00049 123 2PX -0.03041 -0.04534 -0.00157 0.00151 0.00118 124 2PY -0.00015 -0.00422 0.00161 -0.00181 -0.00161 125 2PZ 0.03041 0.04534 0.00118 -0.00151 -0.00157 126 3S -0.03826 -0.02079 -0.00001 0.00187 0.00001 127 3PX -0.01887 -0.02474 -0.00069 0.00116 0.00066 128 3PY 0.01092 0.00353 0.00057 -0.00132 -0.00057 129 3PZ 0.01887 0.02474 0.00066 -0.00116 -0.00069 130 4XX 0.00356 0.00208 0.00004 -0.00006 0.00020 131 4YY -0.00493 -0.00308 0.00012 0.00001 -0.00012 132 4ZZ 0.00356 0.00208 -0.00020 -0.00006 -0.00004 133 4XY 0.00150 0.00305 -0.00002 0.00008 -0.00015 134 4XZ -0.00664 -0.00409 0.00026 0.00005 -0.00026 135 4YZ -0.00150 -0.00305 -0.00015 -0.00008 -0.00002 86 87 88 89 90 86 12 H 1S 0.21393 87 2S 0.13968 0.10132 88 3PX -0.00564 -0.00316 0.00026 89 3PY 0.00564 0.00316 -0.00012 0.00026 90 3PZ -0.00399 -0.00180 0.00013 -0.00013 0.00021 91 13 C 1S -0.00759 -0.00750 0.00008 -0.00008 -0.00015 92 2S 0.01739 0.01904 -0.00022 0.00022 0.00021 93 2PX 0.02492 0.03835 -0.00011 -0.00024 -0.00026 94 2PY -0.02492 -0.03835 -0.00024 -0.00011 0.00026 95 2PZ 0.00649 0.00080 -0.00025 0.00025 -0.00006 96 3S 0.03879 0.03448 -0.00068 0.00068 0.00028 97 3PX 0.01166 0.01656 -0.00016 -0.00024 -0.00012 98 3PY -0.01166 -0.01656 -0.00024 -0.00016 0.00012 99 3PZ 0.00846 0.00178 -0.00036 0.00036 -0.00008 100 4XX -0.00107 -0.00091 -0.00001 0.00001 0.00003 101 4YY -0.00107 -0.00091 -0.00001 0.00001 0.00003 102 4ZZ 0.00075 0.00040 0.00002 -0.00002 -0.00008 103 4XY 0.00157 0.00114 0.00002 -0.00002 -0.00007 104 4XZ 0.00217 0.00298 -0.00001 -0.00002 -0.00003 105 4YZ -0.00217 -0.00298 -0.00002 -0.00001 0.00003 106 14 H 1S 0.00529 0.00728 -0.00002 -0.00009 -0.00002 107 2S -0.00070 0.00009 0.00026 -0.00001 -0.00017 108 3PX 0.00005 0.00017 0.00002 0.00000 -0.00001 109 3PY -0.00045 -0.00078 -0.00001 0.00000 0.00001 110 3PZ 0.00023 0.00024 -0.00001 0.00000 0.00001 111 15 H 1S 0.00529 0.00728 0.00009 0.00002 -0.00002 112 2S -0.00070 0.00009 0.00001 -0.00026 -0.00017 113 3PX 0.00045 0.00078 0.00000 -0.00001 -0.00001 114 3PY -0.00005 -0.00017 0.00000 0.00002 0.00001 115 3PZ 0.00023 0.00024 0.00000 0.00001 0.00001 116 16 H 1S -0.01586 -0.02634 -0.00023 0.00023 0.00042 117 2S -0.02634 -0.03200 0.00000 0.00000 0.00049 118 3PX 0.00023 0.00000 -0.00001 0.00001 0.00000 119 3PY -0.00023 0.00000 0.00001 -0.00001 0.00000 120 3PZ 0.00042 0.00049 0.00000 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 0.00038 -0.00038 -0.00037 122 2S -0.01947 -0.01253 -0.00049 0.00049 0.00090 123 2PX -0.03041 -0.04534 -0.00157 0.00118 0.00151 124 2PY 0.03041 0.04534 0.00118 -0.00157 -0.00151 125 2PZ -0.00015 -0.00422 0.00161 -0.00161 -0.00181 126 3S -0.03826 -0.02079 -0.00001 0.00001 0.00187 127 3PX -0.01887 -0.02474 -0.00069 0.00066 0.00116 128 3PY 0.01887 0.02474 0.00066 -0.00069 -0.00116 129 3PZ 0.01092 0.00353 0.00057 -0.00057 -0.00132 130 4XX 0.00356 0.00208 0.00004 0.00020 -0.00006 131 4YY 0.00356 0.00208 -0.00020 -0.00004 -0.00006 132 4ZZ -0.00493 -0.00308 0.00012 -0.00012 0.00001 133 4XY -0.00664 -0.00409 0.00026 -0.00026 0.00005 134 4XZ 0.00150 0.00305 -0.00002 -0.00015 0.00008 135 4YZ -0.00150 -0.00305 -0.00015 -0.00002 -0.00008 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.05908 0.31572 93 2PX 0.00989 -0.01630 0.39269 94 2PY -0.00989 0.01630 0.04564 0.39269 95 2PZ 0.00989 -0.01630 -0.04564 0.04564 0.39269 96 3S -0.17759 0.28729 -0.04313 0.04313 -0.04313 97 3PX 0.00098 -0.00416 0.16217 0.03888 -0.03888 98 3PY -0.00098 0.00416 0.03888 0.16217 0.03888 99 3PZ 0.00098 -0.00416 -0.03888 0.03888 0.16217 100 4XX -0.01402 -0.00796 0.00396 0.00053 -0.00053 101 4YY -0.01402 -0.00796 -0.00053 -0.00396 -0.00053 102 4ZZ -0.01402 -0.00796 -0.00053 0.00053 0.00396 103 4XY -0.00003 0.00028 -0.00115 0.00115 -0.02167 104 4XZ 0.00003 -0.00028 0.00115 -0.02167 0.00115 105 4YZ -0.00003 0.00028 -0.02167 0.00115 -0.00115 106 14 H 1S -0.05842 0.11410 0.16923 0.15090 -0.15090 107 2S -0.01082 0.03057 0.12493 0.10989 -0.10989 108 3PX 0.00368 -0.00660 0.00196 -0.00326 0.00326 109 3PY 0.00309 -0.00581 -0.00473 0.00120 0.00636 110 3PZ -0.00309 0.00581 0.00473 0.00636 0.00120 111 15 H 1S -0.05842 0.11410 -0.15090 -0.16923 -0.15090 112 2S -0.01082 0.03057 -0.10989 -0.12493 -0.10989 113 3PX -0.00309 0.00581 0.00120 -0.00473 -0.00636 114 3PY -0.00368 0.00660 -0.00326 0.00196 -0.00326 115 3PZ -0.00309 0.00581 -0.00636 -0.00473 0.00120 116 16 H 1S -0.05842 0.11410 -0.15090 0.15090 0.16923 117 2S -0.01082 0.03057 -0.10989 0.10989 0.12493 118 3PX -0.00309 0.00581 0.00120 0.00636 0.00473 119 3PY 0.00309 -0.00581 0.00636 0.00120 -0.00473 120 3PZ 0.00368 -0.00660 0.00326 -0.00326 0.00196 121 17 N 1S 0.00668 -0.01105 -0.03004 0.03004 -0.03004 122 2S -0.00965 0.01516 0.06609 -0.06609 0.06609 123 2PX 0.03324 -0.06750 -0.11267 0.11479 -0.11479 124 2PY -0.03324 0.06750 0.11479 -0.11267 0.11479 125 2PZ 0.03324 -0.06750 -0.11479 0.11479 -0.11267 126 3S 0.00459 -0.01274 0.08959 -0.08959 0.08959 127 3PX 0.01285 -0.02773 -0.05807 0.07260 -0.07260 128 3PY -0.01285 0.02773 0.07260 -0.05807 0.07260 129 3PZ 0.01285 -0.02773 -0.07260 0.07260 -0.05807 130 4XX -0.00054 0.00066 -0.00954 -0.00282 0.00282 131 4YY -0.00054 0.00066 0.00282 0.00954 0.00282 132 4ZZ -0.00054 0.00066 0.00282 -0.00282 -0.00954 133 4XY 0.00381 -0.00697 0.00024 -0.00024 -0.00947 134 4XZ -0.00381 0.00697 -0.00024 -0.00947 -0.00024 135 4YZ 0.00381 -0.00697 -0.00947 -0.00024 0.00024 96 97 98 99 100 96 3S 0.29846 97 3PX -0.00741 0.07120 98 3PY 0.00741 0.02229 0.07120 99 3PZ -0.00741 -0.02229 0.02229 0.07120 100 4XX -0.00676 0.00132 0.00037 -0.00037 0.00056 101 4YY -0.00676 -0.00037 -0.00132 -0.00037 0.00021 102 4ZZ -0.00676 -0.00037 0.00037 0.00132 0.00021 103 4XY 0.00315 0.00115 -0.00115 -0.00844 -0.00009 104 4XZ -0.00315 -0.00115 -0.00844 -0.00115 0.00009 105 4YZ 0.00315 -0.00844 -0.00115 0.00115 -0.00004 106 14 H 1S 0.11621 0.08594 0.06141 -0.06141 -0.00115 107 2S 0.03284 0.06247 0.04543 -0.04543 -0.00008 108 3PX -0.00683 0.00038 -0.00101 0.00101 0.00015 109 3PY -0.00530 -0.00219 0.00059 0.00290 0.00008 110 3PZ 0.00530 0.00219 0.00290 0.00059 -0.00008 111 15 H 1S 0.11621 -0.06141 -0.08594 -0.06141 -0.00366 112 2S 0.03284 -0.04543 -0.06247 -0.04543 -0.00127 113 3PX 0.00530 0.00059 -0.00219 -0.00290 -0.00012 114 3PY 0.00683 -0.00101 0.00038 -0.00101 -0.00017 115 3PZ 0.00530 -0.00290 -0.00219 0.00059 -0.00019 116 16 H 1S 0.11621 -0.06141 0.06141 0.08594 -0.00366 117 2S 0.03284 -0.04543 0.04543 0.06247 -0.00127 118 3PX 0.00530 0.00059 0.00290 0.00219 -0.00012 119 3PY -0.00530 0.00290 0.00059 -0.00219 0.00019 120 3PZ -0.00683 0.00101 -0.00101 0.00038 0.00017 121 17 N 1S 0.02244 -0.00114 0.00114 -0.00114 -0.00055 122 2S -0.05582 0.00269 -0.00269 0.00269 0.00176 123 2PX -0.03409 -0.04483 0.02965 -0.02965 0.00956 124 2PY 0.03409 0.02965 -0.04483 0.02965 0.00298 125 2PZ -0.03409 -0.02965 0.02965 -0.04483 -0.00298 126 3S -0.09906 0.00502 -0.00502 0.00502 0.00289 127 3PX -0.00657 -0.02226 0.01932 -0.01932 0.00544 128 3PY 0.00657 0.01932 -0.02226 0.01932 0.00208 129 3PZ -0.00657 -0.01932 0.01932 -0.02226 -0.00208 130 4XX 0.00178 -0.00441 -0.00207 0.00207 -0.00014 131 4YY 0.00178 0.00207 0.00441 0.00207 0.00000 132 4ZZ 0.00178 0.00207 -0.00207 -0.00441 0.00000 133 4XY -0.00741 0.00040 -0.00040 -0.00426 0.00009 134 4XZ 0.00741 -0.00040 -0.00426 -0.00040 -0.00009 135 4YZ -0.00741 -0.00426 -0.00040 0.00040 0.00029 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00021 0.00056 103 4XY -0.00009 -0.00004 0.00150 104 4XZ 0.00004 0.00009 -0.00028 0.00150 105 4YZ -0.00009 -0.00009 0.00028 -0.00028 0.00150 106 14 H 1S -0.00366 -0.00366 0.00840 -0.00840 -0.00735 107 2S -0.00127 -0.00127 0.00645 -0.00645 -0.00586 108 3PX 0.00017 0.00017 -0.00022 0.00022 -0.00016 109 3PY 0.00012 0.00019 -0.00029 -0.00007 0.00024 110 3PZ -0.00019 -0.00012 -0.00007 -0.00029 -0.00024 111 15 H 1S -0.00115 -0.00366 0.00840 0.00735 0.00840 112 2S -0.00008 -0.00127 0.00645 0.00586 0.00645 113 3PX -0.00008 -0.00019 0.00029 0.00024 -0.00007 114 3PY -0.00015 -0.00017 0.00022 -0.00016 0.00022 115 3PZ -0.00008 -0.00012 -0.00007 0.00024 0.00029 116 16 H 1S -0.00366 -0.00115 -0.00735 -0.00840 0.00840 117 2S -0.00127 -0.00008 -0.00586 -0.00645 0.00645 118 3PX -0.00019 -0.00008 -0.00024 -0.00029 -0.00007 119 3PY 0.00012 0.00008 0.00024 -0.00007 -0.00029 120 3PZ 0.00017 0.00015 -0.00016 0.00022 -0.00022 121 17 N 1S -0.00055 -0.00055 0.00417 -0.00417 0.00417 122 2S 0.00176 0.00176 -0.00939 0.00939 -0.00939 123 2PX -0.00298 -0.00298 0.00490 -0.00490 0.01560 124 2PY -0.00956 0.00298 -0.00490 0.01560 -0.00490 125 2PZ -0.00298 0.00956 0.01560 -0.00490 0.00490 126 3S 0.00289 0.00289 -0.01226 0.01226 -0.01226 127 3PX -0.00208 -0.00208 0.00316 -0.00316 0.00870 128 3PY -0.00544 0.00208 -0.00316 0.00870 -0.00316 129 3PZ -0.00208 0.00544 0.00870 -0.00316 0.00316 130 4XX 0.00000 0.00000 0.00005 -0.00005 0.00042 131 4YY -0.00014 0.00000 0.00005 -0.00042 0.00005 132 4ZZ 0.00000 -0.00014 0.00042 -0.00005 0.00005 133 4XY 0.00009 0.00029 0.00077 0.00004 -0.00004 134 4XZ -0.00029 -0.00009 0.00004 0.00077 0.00004 135 4YZ 0.00009 0.00009 -0.00004 0.00004 0.00077 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.13968 0.10132 108 3PX -0.00399 -0.00180 0.00021 109 3PY -0.00564 -0.00316 0.00013 0.00026 110 3PZ 0.00564 0.00316 -0.00013 -0.00012 0.00026 111 15 H 1S -0.02213 -0.03571 -0.00307 -0.00306 -0.00248 112 2S -0.03571 -0.03165 -0.00119 -0.00124 -0.00282 113 3PX 0.00306 0.00124 -0.00012 -0.00023 0.00004 114 3PY 0.00307 0.00119 -0.00020 -0.00012 0.00010 115 3PZ -0.00248 -0.00282 -0.00010 -0.00004 -0.00003 116 16 H 1S -0.02213 -0.03571 -0.00307 0.00248 0.00306 117 2S -0.03571 -0.03165 -0.00119 0.00282 0.00124 118 3PX 0.00306 0.00124 -0.00012 -0.00004 0.00023 119 3PY 0.00248 0.00282 0.00010 -0.00003 -0.00004 120 3PZ -0.00307 -0.00119 0.00020 0.00010 -0.00012 121 17 N 1S 0.00746 0.00522 -0.00037 0.00038 -0.00038 122 2S -0.01947 -0.01253 0.00090 -0.00049 0.00049 123 2PX -0.00015 -0.00422 -0.00181 0.00161 -0.00161 124 2PY -0.03041 -0.04534 0.00151 -0.00157 0.00118 125 2PZ 0.03041 0.04534 -0.00151 0.00118 -0.00157 126 3S -0.03826 -0.02079 0.00187 -0.00001 0.00001 127 3PX 0.01092 0.00353 -0.00132 0.00057 -0.00057 128 3PY -0.01887 -0.02474 0.00116 -0.00069 0.00066 129 3PZ 0.01887 0.02474 -0.00116 0.00066 -0.00069 130 4XX -0.00493 -0.00308 0.00001 0.00012 -0.00012 131 4YY 0.00356 0.00208 -0.00006 0.00004 0.00020 132 4ZZ 0.00356 0.00208 -0.00006 -0.00020 -0.00004 133 4XY 0.00150 0.00305 0.00008 -0.00002 -0.00015 134 4XZ -0.00150 -0.00305 -0.00008 -0.00015 -0.00002 135 4YZ -0.00664 -0.00409 0.00005 0.00026 -0.00026 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.13968 0.10132 113 3PX 0.00564 0.00316 0.00026 114 3PY 0.00399 0.00180 0.00013 0.00021 115 3PZ 0.00564 0.00316 0.00012 0.00013 0.00026 116 16 H 1S -0.02213 -0.03571 -0.00248 0.00307 0.00306 117 2S -0.03571 -0.03165 -0.00282 0.00119 0.00124 118 3PX -0.00248 -0.00282 -0.00003 0.00010 0.00004 119 3PY -0.00306 -0.00124 -0.00004 -0.00012 -0.00023 120 3PZ -0.00307 -0.00119 -0.00010 -0.00020 -0.00012 121 17 N 1S 0.00746 0.00522 -0.00038 0.00037 -0.00038 122 2S -0.01947 -0.01253 0.00049 -0.00090 0.00049 123 2PX 0.03041 0.04534 -0.00157 0.00151 -0.00118 124 2PY 0.00015 0.00422 0.00161 -0.00181 0.00161 125 2PZ 0.03041 0.04534 -0.00118 0.00151 -0.00157 126 3S -0.03826 -0.02079 0.00001 -0.00187 0.00001 127 3PX 0.01887 0.02474 -0.00069 0.00116 -0.00066 128 3PY -0.01092 -0.00353 0.00057 -0.00132 0.00057 129 3PZ 0.01887 0.02474 -0.00066 0.00116 -0.00069 130 4XX 0.00356 0.00208 -0.00004 0.00006 0.00020 131 4YY -0.00493 -0.00308 -0.00012 -0.00001 -0.00012 132 4ZZ 0.00356 0.00208 0.00020 0.00006 -0.00004 133 4XY 0.00150 0.00305 0.00002 -0.00008 -0.00015 134 4XZ 0.00664 0.00409 0.00026 0.00005 0.00026 135 4YZ 0.00150 0.00305 -0.00015 -0.00008 0.00002 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.13968 0.10132 118 3PX 0.00564 0.00316 0.00026 119 3PY -0.00564 -0.00316 -0.00012 0.00026 120 3PZ -0.00399 -0.00180 -0.00013 0.00013 0.00021 121 17 N 1S 0.00746 0.00522 -0.00038 0.00038 -0.00037 122 2S -0.01947 -0.01253 0.00049 -0.00049 0.00090 123 2PX 0.03041 0.04534 -0.00157 0.00118 -0.00151 124 2PY -0.03041 -0.04534 0.00118 -0.00157 0.00151 125 2PZ -0.00015 -0.00422 -0.00161 0.00161 -0.00181 126 3S -0.03826 -0.02079 0.00001 -0.00001 0.00187 127 3PX 0.01887 0.02474 -0.00069 0.00066 -0.00116 128 3PY -0.01887 -0.02474 0.00066 -0.00069 0.00116 129 3PZ 0.01092 0.00353 -0.00057 0.00057 -0.00132 130 4XX 0.00356 0.00208 -0.00004 -0.00020 -0.00006 131 4YY 0.00356 0.00208 0.00020 0.00004 -0.00006 132 4ZZ -0.00493 -0.00308 -0.00012 0.00012 0.00001 133 4XY -0.00664 -0.00409 -0.00026 0.00026 0.00005 134 4XZ -0.00150 -0.00305 -0.00002 -0.00015 -0.00008 135 4YZ 0.00150 0.00305 -0.00015 -0.00002 0.00008 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.11907 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.22666 0.50004 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.30747 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.30747 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.30747 130 4XX -0.01350 -0.00723 0.00000 0.00000 0.00000 131 4YY -0.01350 -0.00723 0.00000 0.00000 0.00000 132 4ZZ -0.01350 -0.00723 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.01607 134 4XZ 0.00000 0.00000 0.00000 0.01607 0.00000 135 4YZ 0.00000 0.00000 0.01607 0.00000 0.00000 126 127 128 129 130 126 3S 0.64204 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00884 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00884 0.00000 0.00000 0.00000 -0.00019 132 4ZZ -0.00884 0.00000 0.00000 0.00000 -0.00019 133 4XY 0.00000 0.00000 0.00000 0.00784 0.00000 134 4XZ 0.00000 0.00000 0.00784 0.00000 0.00000 135 4YZ 0.00000 0.00784 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00019 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.01294 0.31572 3 2PX 0.00000 0.00000 0.39269 4 2PY 0.00000 0.00000 0.00000 0.39269 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 6 3S -0.03272 0.23336 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 10 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00565 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 -0.00191 0.03122 0.03659 0.03194 0.03194 17 2S -0.00100 0.01455 0.01944 0.01674 0.01674 18 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 19 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 20 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 21 3 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 22 2S -0.00100 0.01455 0.01674 0.01944 0.01674 23 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 24 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 25 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 26 4 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 27 2S -0.00100 0.01455 0.01674 0.01674 0.01944 28 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 29 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 30 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 33 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 34 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 37 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 38 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 40 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 41 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00004 0.00004 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 -0.00002 0.00000 0.00000 47 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 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 0.00009 0.00020 0.00020 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 -0.00002 0.00000 57 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 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 -0.00005 0.00000 -0.00011 -0.00011 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 65 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 66 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 67 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 68 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 69 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 72 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00020 0.00020 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 -0.00002 82 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 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 -0.00002 0.00000 87 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 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 -0.00005 -0.00011 0.00000 -0.00011 93 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 94 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 95 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 96 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 97 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 98 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 99 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 107 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 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 0.00009 0.00020 0.00000 0.00020 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 -0.00002 0.00000 0.00000 117 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 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 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 6 7 8 9 10 6 3S 0.29846 7 3PX 0.00000 0.07120 8 3PY 0.00000 0.00000 0.07120 9 3PZ 0.00000 0.00000 0.00000 0.07120 10 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 11 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 12 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 0.04381 0.02592 0.01813 0.01813 -0.00027 17 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 18 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 19 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 20 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 21 3 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 22 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 23 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 24 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 25 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 26 4 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 27 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 28 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 29 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 30 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 31 5 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 32 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 33 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 34 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 36 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 37 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 38 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 40 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 42 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 43 4XY 0.00005 0.00005 0.00005 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 -0.00038 -0.00063 0.00009 0.00000 0.00000 47 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 48 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 52 2S 0.00113 0.00097 0.00097 0.00003 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 -0.00038 0.00009 -0.00063 0.00000 0.00000 57 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 9 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 62 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 63 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 64 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 65 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 66 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 67 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 68 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 69 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 70 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 71 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 72 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 76 10 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 77 2S 0.00113 0.00003 0.00097 0.00097 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 -0.00038 0.00000 0.00009 -0.00063 0.00000 82 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 83 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 86 12 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 87 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 88 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 89 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 92 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 93 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 94 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 95 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 96 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 97 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 98 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 99 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 100 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 101 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 102 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 107 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 110 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 111 15 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 112 2S 0.00113 0.00097 0.00003 0.00097 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 -0.00038 -0.00063 0.00000 0.00009 0.00000 117 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 118 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 11 12 13 14 15 11 4YY 0.00056 12 4ZZ 0.00007 0.00056 13 4XY 0.00000 0.00000 0.00150 14 4XZ 0.00000 0.00000 0.00000 0.00150 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 16 2 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 17 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 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 -0.00027 -0.00084 0.00165 0.00142 0.00165 22 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 23 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 25 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 27 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 28 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00002 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 0.00001 0.00000 0.00000 33 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00002 0.00005 0.00000 0.00000 37 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 38 3PY 0.00008 -0.00007 0.00005 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 0.00002 -0.00002 0.00001 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 -0.00001 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 -0.00003 0.00002 -0.00002 0.00000 0.00001 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 0.00001 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 65 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 66 3S 0.00000 0.00000 0.00000 0.00000 0.00005 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 69 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 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 -0.00001 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 0.00001 -0.00002 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 -0.00003 0.00000 0.00001 0.00000 -0.00002 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 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 96 3S 0.00002 0.00000 0.00000 0.00005 0.00000 97 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00007 0.00008 0.00000 0.00005 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 0.00002 -0.00003 0.00000 -0.00002 0.00001 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 -0.00001 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 0.00002 0.00000 0.00001 -0.00002 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 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 16 17 18 19 20 16 2 H 1S 0.21393 17 2S 0.09195 0.10132 18 3PX 0.00000 0.00000 0.00021 19 3PY 0.00000 0.00000 0.00000 0.00026 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 21 3 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 22 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 23 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 24 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 27 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 28 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 37 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 38 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 47 2S 0.00031 0.00251 0.00001 0.00001 0.00000 48 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00001 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 0.00001 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 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00032 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 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 68 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00018 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 0.00000 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 0.00000 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 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 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 0.00001 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 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00001 0.00000 0.00001 118 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.09195 0.10132 23 3PX 0.00000 0.00000 0.00026 24 3PY 0.00000 0.00000 0.00000 0.00021 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 4 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 27 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 37 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 38 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00032 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 0.00001 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 0.00031 0.00000 0.00000 0.00000 57 2S 0.00031 0.00251 0.00001 0.00001 0.00000 58 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 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 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 68 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 69 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 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 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00032 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 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00000 0.00001 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00008 0.00097 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 -0.00001 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 0.00000 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 -0.00018 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 0.00000 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.09195 0.10132 28 3PX 0.00000 0.00000 0.00026 29 3PY 0.00000 0.00000 0.00000 0.00026 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00009 0.00113 0.00000 0.00000 0.00000 37 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 38 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00003 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 -0.00001 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 0.00000 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 -0.00018 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 0.00000 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 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 64 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 67 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 68 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 69 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 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 0.00031 0.00000 0.00000 0.00000 82 2S 0.00031 0.00251 0.00000 0.00001 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 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 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 98 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 99 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00001 0.00000 0.00001 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 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 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.01294 0.31572 33 2PX 0.00000 0.00000 0.39269 34 2PY 0.00000 0.00000 0.00000 0.39269 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 36 3S -0.03272 0.23336 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 40 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00565 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 -0.00191 0.03122 0.03194 0.03659 0.03194 47 2S -0.00100 0.01455 0.01674 0.01944 0.01674 48 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 49 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 50 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 51 7 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 52 2S -0.00100 0.01455 0.01674 0.01674 0.01944 53 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 54 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 55 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 56 8 H 1S -0.00191 0.03122 0.03659 0.03194 0.03194 57 2S -0.00100 0.01455 0.01944 0.01674 0.01674 58 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 59 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 60 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00011 0.00000 -0.00011 63 2PX 0.00000 -0.00011 -0.00012 0.00000 -0.00036 64 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 65 2PZ 0.00000 -0.00011 -0.00036 0.00000 -0.00012 66 3S 0.00006 -0.00088 -0.00178 0.00000 -0.00178 67 3PX 0.00009 -0.00101 -0.00024 0.00000 -0.00261 68 3PY 0.00000 0.00000 0.00000 0.00022 0.00000 69 3PZ 0.00009 -0.00101 -0.00261 0.00000 -0.00024 70 4XX 0.00000 0.00000 0.00001 0.00000 0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00001 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00004 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 77 2S 0.00000 -0.00014 -0.00017 0.00006 -0.00008 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 0.00009 0.00020 0.00000 0.00020 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 -0.00002 0.00000 0.00000 87 2S 0.00000 -0.00014 -0.00008 0.00006 -0.00017 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 -0.00005 0.00000 -0.00011 -0.00011 93 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00011 0.00000 -0.00012 -0.00036 95 2PZ 0.00000 -0.00011 0.00000 -0.00036 -0.00012 96 3S 0.00006 -0.00088 0.00000 -0.00178 -0.00178 97 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 98 3PY 0.00009 -0.00101 0.00000 -0.00024 -0.00261 99 3PZ 0.00009 -0.00101 0.00000 -0.00261 -0.00024 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00001 0.00002 102 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00004 0.00004 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00000 0.00020 0.00020 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 -0.00002 112 2S 0.00000 -0.00014 0.00006 -0.00017 -0.00008 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 -0.00002 0.00000 117 2S 0.00000 -0.00014 0.00006 -0.00008 -0.00017 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 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 36 37 38 39 40 36 3S 0.29846 37 3PX 0.00000 0.07120 38 3PY 0.00000 0.00000 0.07120 39 3PZ 0.00000 0.00000 0.00000 0.07120 40 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 41 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 42 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 0.04381 0.01813 0.02592 0.01813 -0.00084 47 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 48 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 49 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 50 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 51 7 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 52 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 53 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 54 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 55 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 56 8 H 1S 0.04381 0.02592 0.01813 0.01813 -0.00027 57 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 58 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 59 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 60 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 61 9 C 1S 0.00006 0.00009 0.00000 0.00009 0.00000 62 2S -0.00088 -0.00101 0.00000 -0.00101 0.00000 63 2PX -0.00178 -0.00024 0.00000 -0.00261 0.00001 64 2PY 0.00000 0.00000 0.00022 0.00000 0.00000 65 2PZ -0.00178 -0.00261 0.00000 -0.00024 0.00002 66 3S -0.00226 -0.00318 0.00000 -0.00318 0.00000 67 3PX -0.00318 0.00022 0.00000 -0.00439 0.00008 68 3PY 0.00000 0.00000 0.00130 0.00000 0.00000 69 3PZ -0.00318 -0.00439 0.00000 0.00022 0.00007 70 4XX 0.00000 0.00008 0.00000 0.00007 0.00000 71 4YY 0.00002 -0.00007 0.00000 -0.00007 0.00000 72 4ZZ 0.00000 0.00007 0.00000 0.00008 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00005 0.00005 0.00000 0.00005 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00038 0.00009 0.00000 -0.00063 0.00000 77 2S -0.00126 -0.00009 0.00021 -0.00053 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 81 11 H 1S 0.00009 0.00008 0.00002 0.00008 0.00000 82 2S 0.00113 0.00097 0.00003 0.00097 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 -0.00038 -0.00063 0.00000 0.00009 0.00000 87 2S -0.00126 -0.00053 0.00021 -0.00009 -0.00003 88 3PX -0.00002 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00006 0.00000 0.00009 0.00009 0.00000 92 2S -0.00088 0.00000 -0.00101 -0.00101 0.00000 93 2PX 0.00000 0.00022 0.00000 0.00000 0.00000 94 2PY -0.00178 0.00000 -0.00024 -0.00261 0.00000 95 2PZ -0.00178 0.00000 -0.00261 -0.00024 0.00000 96 3S -0.00226 0.00000 -0.00318 -0.00318 0.00002 97 3PX 0.00000 0.00130 0.00000 0.00000 0.00000 98 3PY -0.00318 0.00000 0.00022 -0.00439 -0.00007 99 3PZ -0.00318 0.00000 -0.00439 0.00022 -0.00007 100 4XX 0.00002 0.00000 -0.00007 -0.00007 0.00000 101 4YY 0.00000 0.00000 0.00008 0.00007 0.00000 102 4ZZ 0.00000 0.00000 0.00007 0.00008 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 0.00005 0.00000 0.00005 0.00005 0.00000 106 14 H 1S 0.00009 0.00002 0.00008 0.00008 0.00000 107 2S 0.00113 0.00003 0.00097 0.00097 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 -0.00038 0.00000 0.00009 -0.00063 0.00000 112 2S -0.00126 0.00021 -0.00009 -0.00053 0.00002 113 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 116 16 H 1S -0.00038 0.00000 -0.00063 0.00009 0.00000 117 2S -0.00126 0.00021 -0.00053 -0.00009 0.00002 118 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 119 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 41 42 43 44 45 41 4YY 0.00056 42 4ZZ 0.00007 0.00056 43 4XY 0.00000 0.00000 0.00150 44 4XZ 0.00000 0.00000 0.00000 0.00150 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 46 6 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 47 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 48 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 49 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 50 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 51 7 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 52 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 53 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 54 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 55 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 56 8 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 57 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 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 0.00001 0.00000 63 2PX 0.00000 0.00002 0.00000 0.00004 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 66 3S 0.00002 0.00000 0.00000 0.00005 0.00000 67 3PX -0.00007 0.00007 0.00000 0.00005 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ -0.00007 0.00008 0.00000 0.00005 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 0.00002 -0.00003 0.00000 -0.00002 0.00001 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 -0.00001 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 0.00002 0.00000 0.00001 -0.00002 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 0.00001 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00002 0.00000 0.00000 0.00004 95 2PZ 0.00002 0.00001 0.00000 0.00000 0.00004 96 3S 0.00000 0.00000 0.00000 0.00000 0.00005 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00007 0.00000 0.00000 0.00005 99 3PZ 0.00007 0.00008 0.00000 0.00000 0.00005 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 -0.00001 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 0.00001 -0.00002 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 -0.00003 0.00000 0.00001 0.00000 -0.00002 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 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 47 48 49 50 46 6 H 1S 0.21393 47 2S 0.09195 0.10132 48 3PX 0.00000 0.00000 0.00026 49 3PY 0.00000 0.00000 0.00000 0.00021 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 7 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 52 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 55 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 56 8 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 57 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00004 0.00009 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 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00097 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 -0.00001 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 0.00000 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 -0.00018 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 0.00000 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 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 97 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 98 3PY 0.00009 -0.00009 0.00000 0.00000 -0.00001 99 3PZ -0.00063 -0.00053 -0.00001 0.00000 -0.00001 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 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 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 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 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00000 0.00001 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21393 52 2S 0.09195 0.10132 53 3PX 0.00000 0.00000 0.00026 54 3PY 0.00000 0.00000 0.00000 0.00026 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 56 8 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 57 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 58 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 67 3PX -0.00063 -0.00053 -0.00001 -0.00001 0.00000 68 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 69 3PZ 0.00009 -0.00009 -0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00251 0.00001 0.00000 0.00001 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 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 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00032 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 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00006 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 98 3PY -0.00063 -0.00053 -0.00001 -0.00001 0.00000 99 3PZ 0.00009 -0.00009 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 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 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00000 0.00001 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21393 57 2S 0.09195 0.10132 58 3PX 0.00000 0.00000 0.00021 59 3PY 0.00000 0.00000 0.00000 0.00026 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00008 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 0.00000 0.00000 -0.00002 67 3PX 0.00009 -0.00009 0.00000 0.00000 -0.00001 68 3PY 0.00000 0.00021 0.00000 0.00000 0.00000 69 3PZ -0.00063 -0.00053 0.00000 -0.00001 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 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 0.00001 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 0.00031 0.00000 0.00000 0.00000 87 2S 0.00031 0.00251 0.00001 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00020 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 99 3PZ 0.00008 0.00097 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 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 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 0.00000 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 0.00000 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05256 62 2S -0.01294 0.31572 63 2PX 0.00000 0.00000 0.39269 64 2PY 0.00000 0.00000 0.00000 0.39269 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 66 3S -0.03272 0.23336 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 70 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 72 4ZZ -0.00111 -0.00565 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 -0.00191 0.03122 0.03659 0.03194 0.03194 77 2S -0.00100 0.01455 0.01944 0.01674 0.01674 78 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 79 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 80 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 81 11 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 82 2S -0.00100 0.01455 0.01674 0.01944 0.01674 83 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 84 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 85 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 86 12 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 87 2S -0.00100 0.01455 0.01674 0.01674 0.01944 88 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 89 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 90 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00011 -0.00011 0.00000 93 2PX 0.00000 -0.00011 -0.00012 -0.00036 0.00000 94 2PY 0.00000 -0.00011 -0.00036 -0.00012 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00006 -0.00088 -0.00178 -0.00178 0.00000 97 3PX 0.00009 -0.00101 -0.00024 -0.00261 0.00000 98 3PY 0.00009 -0.00101 -0.00261 -0.00024 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 100 4XX 0.00000 0.00000 0.00001 0.00002 0.00000 101 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00004 0.00004 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 -0.00002 0.00000 107 2S 0.00000 -0.00014 -0.00017 -0.00008 0.00006 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 -0.00002 0.00000 0.00000 112 2S 0.00000 -0.00014 -0.00008 -0.00017 0.00006 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 0.00009 0.00020 0.00020 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 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 66 67 68 69 70 66 3S 0.29846 67 3PX 0.00000 0.07120 68 3PY 0.00000 0.00000 0.07120 69 3PZ 0.00000 0.00000 0.00000 0.07120 70 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 71 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 72 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 0.04381 0.02592 0.01813 0.01813 -0.00027 77 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 78 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 79 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 80 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 81 11 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 82 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 83 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 84 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 85 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 86 12 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 87 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 88 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 89 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 90 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 91 13 C 1S 0.00006 0.00009 0.00009 0.00000 0.00000 92 2S -0.00088 -0.00101 -0.00101 0.00000 0.00000 93 2PX -0.00178 -0.00024 -0.00261 0.00000 0.00001 94 2PY -0.00178 -0.00261 -0.00024 0.00000 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 96 3S -0.00226 -0.00318 -0.00318 0.00000 0.00000 97 3PX -0.00318 0.00022 -0.00439 0.00000 0.00008 98 3PY -0.00318 -0.00439 0.00022 0.00000 0.00007 99 3PZ 0.00000 0.00000 0.00000 0.00130 0.00000 100 4XX 0.00000 0.00008 0.00007 0.00000 0.00000 101 4YY 0.00000 0.00007 0.00008 0.00000 0.00000 102 4ZZ 0.00002 -0.00007 -0.00007 0.00000 0.00000 103 4XY 0.00005 0.00005 0.00005 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 -0.00038 0.00009 -0.00063 0.00000 0.00000 107 2S -0.00126 -0.00009 -0.00053 0.00021 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00002 -0.00001 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 15 H 1S -0.00038 -0.00063 0.00009 0.00000 0.00000 112 2S -0.00126 -0.00053 -0.00009 0.00021 -0.00003 113 3PX -0.00002 -0.00001 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 16 H 1S 0.00009 0.00008 0.00008 0.00002 0.00000 117 2S 0.00113 0.00097 0.00097 0.00003 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 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 71 72 73 74 75 71 4YY 0.00056 72 4ZZ 0.00007 0.00056 73 4XY 0.00000 0.00000 0.00150 74 4XZ 0.00000 0.00000 0.00000 0.00150 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 76 10 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 77 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 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 -0.00027 -0.00084 0.00165 0.00142 0.00165 82 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 83 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 84 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 85 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 86 12 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 87 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 88 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 89 3PY 0.00000 -0.00002 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 0.00001 0.00000 0.00000 93 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00002 0.00005 0.00000 0.00000 97 3PX 0.00007 -0.00007 0.00005 0.00000 0.00000 98 3PY 0.00008 -0.00007 0.00005 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 -0.00003 0.00002 -0.00002 0.00000 0.00001 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 0.00002 -0.00002 0.00001 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 -0.00001 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 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 77 78 79 80 76 10 H 1S 0.21393 77 2S 0.09195 0.10132 78 3PX 0.00000 0.00000 0.00021 79 3PY 0.00000 0.00000 0.00000 0.00026 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 81 11 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 82 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 83 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 84 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 87 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 88 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 94 2PY -0.00002 -0.00008 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 0.00000 -0.00002 0.00000 97 3PX 0.00009 -0.00009 0.00000 -0.00001 0.00000 98 3PY -0.00063 -0.00053 0.00000 -0.00001 -0.00001 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 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 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 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 0.00001 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21393 82 2S 0.09195 0.10132 83 3PX 0.00000 0.00000 0.00026 84 3PY 0.00000 0.00000 0.00000 0.00021 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 12 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 87 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00008 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00017 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 96 3S -0.00038 -0.00126 -0.00002 0.00000 0.00000 97 3PX -0.00063 -0.00053 -0.00001 0.00000 -0.00001 98 3PY 0.00009 -0.00009 -0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00001 0.00001 0.00000 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 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 0.00001 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21393 87 2S 0.09195 0.10132 88 3PX 0.00000 0.00000 0.00026 89 3PY 0.00000 0.00000 0.00000 0.00026 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00020 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00009 0.00113 0.00000 0.00000 0.00000 97 3PX 0.00008 0.00097 0.00000 0.00000 0.00000 98 3PY 0.00008 0.00097 0.00000 0.00000 0.00000 99 3PZ 0.00002 0.00003 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 -0.00001 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 0.00000 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 0.00000 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 -0.00018 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 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05256 92 2S -0.01294 0.31572 93 2PX 0.00000 0.00000 0.39269 94 2PY 0.00000 0.00000 0.00000 0.39269 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 96 3S -0.03272 0.23336 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.09240 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09240 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.09240 100 4XX -0.00111 -0.00565 0.00000 0.00000 0.00000 101 4YY -0.00111 -0.00565 0.00000 0.00000 0.00000 102 4ZZ -0.00111 -0.00565 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 -0.00191 0.03122 0.03659 0.03194 0.03194 107 2S -0.00100 0.01455 0.01944 0.01674 0.01674 108 3PX -0.00010 0.00113 -0.00005 0.00056 0.00056 109 3PY -0.00008 0.00097 0.00082 -0.00002 0.00107 110 3PZ -0.00008 0.00097 0.00082 0.00107 -0.00002 111 15 H 1S -0.00191 0.03122 0.03194 0.03659 0.03194 112 2S -0.00100 0.01455 0.01674 0.01944 0.01674 113 3PX -0.00008 0.00097 -0.00002 0.00082 0.00107 114 3PY -0.00010 0.00113 0.00056 -0.00005 0.00056 115 3PZ -0.00008 0.00097 0.00107 0.00082 -0.00002 116 16 H 1S -0.00191 0.03122 0.03194 0.03194 0.03659 117 2S -0.00100 0.01455 0.01674 0.01674 0.01944 118 3PX -0.00008 0.00097 -0.00002 0.00107 0.00082 119 3PY -0.00008 0.00097 0.00107 -0.00002 0.00082 120 3PZ -0.00010 0.00113 0.00056 0.00056 -0.00005 121 17 N 1S 0.00000 -0.00007 -0.00027 -0.00027 -0.00027 122 2S -0.00003 0.00136 0.00585 0.00585 0.00585 123 2PX -0.00014 0.00517 0.00425 0.00946 0.00946 124 2PY -0.00014 0.00517 0.00946 0.00425 0.00946 125 2PZ -0.00014 0.00517 0.00946 0.00946 0.00425 126 3S 0.00019 -0.00333 0.01252 0.01252 0.01252 127 3PX -0.00077 0.00775 -0.00160 0.01137 0.01137 128 3PY -0.00077 0.00775 0.01137 -0.00160 0.01137 129 3PZ -0.00077 0.00775 0.01137 0.01137 -0.00160 130 4XX 0.00000 0.00008 -0.00046 0.00035 0.00035 131 4YY 0.00000 0.00008 0.00035 -0.00046 0.00035 132 4ZZ 0.00000 0.00008 0.00035 0.00035 -0.00046 133 4XY -0.00005 0.00074 -0.00001 -0.00001 0.00117 134 4XZ -0.00005 0.00074 -0.00001 0.00117 -0.00001 135 4YZ -0.00005 0.00074 0.00117 -0.00001 -0.00001 96 97 98 99 100 96 3S 0.29846 97 3PX 0.00000 0.07120 98 3PY 0.00000 0.00000 0.07120 99 3PZ 0.00000 0.00000 0.00000 0.07120 100 4XX -0.00426 0.00000 0.00000 0.00000 0.00056 101 4YY -0.00426 0.00000 0.00000 0.00000 0.00007 102 4ZZ -0.00426 0.00000 0.00000 0.00000 0.00007 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 0.04381 0.02592 0.01813 0.01813 -0.00027 107 2S 0.02314 0.02132 0.01517 0.01517 -0.00003 108 3PX 0.00069 0.00004 0.00009 0.00009 0.00000 109 3PY 0.00053 0.00019 0.00007 0.00024 -0.00002 110 3PZ 0.00053 0.00019 0.00024 0.00007 -0.00002 111 15 H 1S 0.04381 0.01813 0.02592 0.01813 -0.00084 112 2S 0.02314 0.01517 0.02132 0.01517 -0.00048 113 3PX 0.00053 0.00007 0.00019 0.00024 0.00000 114 3PY 0.00069 0.00009 0.00004 0.00009 -0.00003 115 3PZ 0.00053 0.00024 0.00019 0.00007 -0.00004 116 16 H 1S 0.04381 0.01813 0.01813 0.02592 -0.00084 117 2S 0.02314 0.01517 0.01517 0.02132 -0.00048 118 3PX 0.00053 0.00007 0.00024 0.00019 0.00000 119 3PY 0.00053 0.00024 0.00007 0.00019 -0.00004 120 3PZ 0.00069 0.00009 0.00009 0.00004 -0.00003 121 17 N 1S 0.00086 -0.00006 -0.00006 -0.00006 0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00204 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00204 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00204 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 107 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 108 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 109 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 110 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 117 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 118 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 119 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 120 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09195 0.10132 108 3PX 0.00000 0.00000 0.00021 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 111 15 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 112 2S -0.00527 -0.01262 0.00008 0.00009 0.00000 113 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00008 0.00000 0.00009 118 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10132 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 117 2S -0.00527 -0.01262 0.00000 0.00008 0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00009 0.00022 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00026 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64204 127 3PX 0.00000 0.18064 128 3PY 0.00000 0.00000 0.18064 129 3PZ 0.00000 0.00000 0.00000 0.18064 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27018 8 3PY 0.27018 9 3PZ 0.27018 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52577 17 2S 0.28072 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52577 22 2S 0.28072 23 3PX 0.00421 24 3PY 0.00345 25 3PZ 0.00421 26 4 H 1S 0.52577 27 2S 0.28072 28 3PX 0.00421 29 3PY 0.00421 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27018 38 3PY 0.27018 39 3PZ 0.27018 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52577 47 2S 0.28072 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52577 52 2S 0.28072 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52577 57 2S 0.28072 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60776 67 3PX 0.27018 68 3PY 0.27018 69 3PZ 0.27018 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52577 77 2S 0.28072 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52577 82 2S 0.28072 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52577 87 2S 0.28072 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60776 97 3PX 0.27018 98 3PY 0.27018 99 3PZ 0.27018 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52577 107 2S 0.28072 108 3PX 0.00345 109 3PY 0.00421 110 3PZ 0.00421 111 15 H 1S 0.52577 112 2S 0.28072 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52577 117 2S 0.28072 118 3PX 0.00421 119 3PY 0.00421 120 3PZ 0.00345 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82470 124 2PY 0.82470 125 2PZ 0.82470 126 3S 0.88666 127 3PX 0.41438 128 3PY 0.41438 129 3PZ 0.41438 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928663 0.390121 0.390121 0.390121 -0.045902 -0.002990 2 H 0.390121 0.499868 -0.023036 -0.023036 -0.002990 0.003156 3 H 0.390121 -0.023036 0.499868 -0.023036 -0.002990 -0.000389 4 H 0.390121 -0.023036 -0.023036 0.499868 0.003863 0.000011 5 C -0.045902 -0.002990 -0.002990 0.003863 4.928663 0.390121 6 H -0.002990 0.003156 -0.000389 0.000011 0.390121 0.499868 7 H 0.003863 0.000011 0.000011 -0.000192 0.390121 -0.023036 8 H -0.002990 -0.000389 0.003156 0.000011 0.390121 -0.023036 9 C -0.045902 0.003863 -0.002990 -0.002990 -0.045902 0.003863 10 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 0.000011 11 H -0.002990 0.000011 -0.000389 0.003156 0.003863 -0.000192 12 H -0.002990 0.000011 0.003156 -0.000389 -0.002990 0.000011 13 C -0.045902 -0.002990 0.003863 -0.002990 -0.045902 -0.002990 14 H -0.002990 -0.000389 0.000011 0.003156 0.003863 0.000011 15 H 0.003863 0.000011 -0.000192 0.000011 -0.002990 -0.000389 16 H -0.002990 0.003156 0.000011 -0.000389 -0.002990 0.003156 17 N 0.240667 -0.028836 -0.028836 -0.028836 0.240667 -0.028836 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045902 0.003863 -0.002990 -0.002990 2 H 0.000011 -0.000389 0.003863 -0.000192 0.000011 0.000011 3 H 0.000011 0.003156 -0.002990 0.000011 -0.000389 0.003156 4 H -0.000192 0.000011 -0.002990 0.000011 0.003156 -0.000389 5 C 0.390121 0.390121 -0.045902 -0.002990 0.003863 -0.002990 6 H -0.023036 -0.023036 0.003863 0.000011 -0.000192 0.000011 7 H 0.499868 -0.023036 -0.002990 0.003156 0.000011 -0.000389 8 H -0.023036 0.499868 -0.002990 -0.000389 0.000011 0.003156 9 C -0.002990 -0.002990 4.928663 0.390121 0.390121 0.390121 10 H 0.003156 -0.000389 0.390121 0.499868 -0.023036 -0.023036 11 H 0.000011 0.000011 0.390121 -0.023036 0.499868 -0.023036 12 H -0.000389 0.003156 0.390121 -0.023036 -0.023036 0.499868 13 C -0.002990 0.003863 -0.045902 -0.002990 -0.002990 0.003863 14 H 0.000011 -0.000192 -0.002990 -0.000389 0.003156 0.000011 15 H 0.003156 0.000011 -0.002990 0.003156 -0.000389 0.000011 16 H -0.000389 0.000011 0.003863 0.000011 0.000011 -0.000192 17 N -0.028836 -0.028836 0.240667 -0.028836 -0.028836 -0.028836 13 14 15 16 17 1 C -0.045902 -0.002990 0.003863 -0.002990 0.240667 2 H -0.002990 -0.000389 0.000011 0.003156 -0.028836 3 H 0.003863 0.000011 -0.000192 0.000011 -0.028836 4 H -0.002990 0.003156 0.000011 -0.000389 -0.028836 5 C -0.045902 0.003863 -0.002990 -0.002990 0.240667 6 H -0.002990 0.000011 -0.000389 0.003156 -0.028836 7 H -0.002990 0.000011 0.003156 -0.000389 -0.028836 8 H 0.003863 -0.000192 0.000011 0.000011 -0.028836 9 C -0.045902 -0.002990 -0.002990 0.003863 0.240667 10 H -0.002990 -0.000389 0.003156 0.000011 -0.028836 11 H -0.002990 0.003156 -0.000389 0.000011 -0.028836 12 H 0.003863 0.000011 0.000011 -0.000192 -0.028836 13 C 4.928663 0.390121 0.390121 0.390121 0.240667 14 H 0.390121 0.499868 -0.023036 -0.023036 -0.028836 15 H 0.390121 -0.023036 0.499868 -0.023036 -0.028836 16 H 0.390121 -0.023036 -0.023036 0.499868 -0.028836 17 N 0.240667 -0.028836 -0.028836 -0.028836 6.780672 Mulliken charges: 1 1 C -0.195634 2 H 0.181653 3 H 0.181653 4 H 0.181653 5 C -0.195634 6 H 0.181653 7 H 0.181653 8 H 0.181653 9 C -0.195634 10 H 0.181653 11 H 0.181653 12 H 0.181653 13 C -0.195634 14 H 0.181653 15 H 0.181653 16 H 0.181653 17 N -0.397303 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349326 5 C 0.349326 9 C 0.349326 13 C 0.349326 17 N -0.397303 APT charges: 1 1 C 0.190522 2 H 0.049958 3 H 0.049958 4 H 0.049958 5 C 0.190522 6 H 0.049958 7 H 0.049958 8 H 0.049958 9 C 0.190522 10 H 0.049958 11 H 0.049958 12 H 0.049958 13 C 0.190522 14 H 0.049958 15 H 0.049958 16 H 0.049958 17 N -0.361589 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340397 5 C 0.340397 9 C 0.340397 13 C 0.340397 17 N -0.361589 Electronic spatial extent (au): = 447.1120 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= -25.8374 YY= -25.8374 ZZ= -25.8374 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= 0.9861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0861 YYYY= -181.0861 ZZZZ= -181.0861 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9807 XXZZ= -53.9807 YYZZ= -53.9807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130922098645D+02 E-N=-9.116446336263D+02 KE= 2.120119200960D+02 Symmetry A KE= 8.621755086617D+01 Symmetry B1 KE= 4.193145640994D+01 Symmetry B2 KE= 4.193145640994D+01 Symmetry B3 KE= 4.193145640994D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648803 21.960532 2 (T2)--O -10.414355 15.884878 3 (T2)--O -10.414355 15.884878 4 (T2)--O -10.414355 15.884878 5 (A1)--O -10.414337 15.880948 6 (A1)--O -1.196468 1.779431 7 (T2)--O -0.925566 1.425087 8 (T2)--O -0.925566 1.425087 9 (T2)--O -0.925566 1.425087 10 (A1)--O -0.807468 1.477485 11 (T2)--O -0.698975 1.209781 12 (T2)--O -0.698975 1.209781 13 (T2)--O -0.698975 1.209781 14 (E)--O -0.622477 1.005190 15 (E)--O -0.622477 1.005190 16 (T1)--O -0.580346 1.123523 17 (T1)--O -0.580346 1.123523 18 (T1)--O -0.580346 1.123523 19 (T2)--O -0.579345 1.322459 20 (T2)--O -0.579345 1.322459 21 (T2)--O -0.579345 1.322459 22 (A1)--V -0.133052 1.097724 23 (A1)--V -0.068622 1.893823 24 (T2)--V -0.066620 1.237057 25 (T2)--V -0.066620 1.237057 26 (T2)--V -0.066620 1.237057 27 (T2)--V -0.026317 1.422752 28 (T2)--V -0.026317 1.422752 29 (T2)--V -0.026317 1.422752 30 (E)--V -0.011628 0.925508 31 (E)--V -0.011628 0.925508 32 (T2)--V -0.004266 1.250741 33 (T2)--V -0.004266 1.250741 34 (T2)--V -0.004266 1.250741 35 (T1)--V 0.038876 1.082426 36 (T1)--V 0.038876 1.082426 37 (T1)--V 0.038876 1.082426 38 (T2)--V 0.291604 1.860697 39 (T2)--V 0.291604 1.860697 40 (T2)--V 0.291604 1.860697 41 (E)--V 0.296748 1.612303 42 (E)--V 0.296748 1.612303 43 (A1)--V 0.371280 2.562366 44 (T2)--V 0.448410 1.799503 45 (T2)--V 0.448410 1.799503 46 (T2)--V 0.448410 1.799503 47 (T2)--V 0.548210 2.690491 48 (T2)--V 0.548210 2.690491 49 (T2)--V 0.548210 2.690491 50 (T1)--V 0.624796 2.184589 51 (T1)--V 0.624796 2.184589 52 (T1)--V 0.624796 2.184589 53 (T1)--V 0.678522 2.038952 54 (T1)--V 0.678522 2.038952 55 (T1)--V 0.678522 2.038952 56 (A1)--V 0.679639 2.464821 57 (A1)--V 0.729962 2.008880 58 (T2)--V 0.731147 2.542642 59 (T2)--V 0.731147 2.542642 60 (T2)--V 0.731147 2.542642 61 (E)--V 0.738238 2.409622 62 (E)--V 0.738238 2.409622 63 (T2)--V 0.779163 2.515051 64 (T2)--V 0.779163 2.515051 65 (T2)--V 0.779163 2.515051 66 (E)--V 1.035892 2.366870 67 (E)--V 1.035892 2.366870 68 (T2)--V 1.274966 2.475878 69 (T2)--V 1.274966 2.475878 70 (T2)--V 1.274966 2.475878 71 (T1)--V 1.302863 2.559942 72 (T1)--V 1.302863 2.559942 73 (T1)--V 1.302863 2.559942 74 (A1)--V 1.588150 3.270496 75 (T2)--V 1.618808 3.118246 76 (T2)--V 1.618808 3.118246 77 (T2)--V 1.618808 3.118246 78 (E)--V 1.639019 2.948510 79 (E)--V 1.639019 2.948510 80 (T2)--V 1.692719 3.372726 81 (T2)--V 1.692719 3.372726 82 (T2)--V 1.692719 3.372726 83 (T1)--V 1.822263 2.892480 84 (T1)--V 1.822263 2.892480 85 (T1)--V 1.822263 2.892480 86 (A2)--V 1.836599 2.834265 87 (T2)--V 1.868547 3.234764 88 (T2)--V 1.868547 3.234764 89 (T2)--V 1.868547 3.234764 90 (A1)--V 1.905979 3.698812 91 (T1)--V 1.913212 3.202550 92 (T1)--V 1.913212 3.202550 93 (T1)--V 1.913212 3.202550 94 (E)--V 1.923634 3.138797 95 (E)--V 1.923634 3.138797 96 (T2)--V 2.104961 3.465595 97 (T2)--V 2.104961 3.465595 98 (T2)--V 2.104961 3.465595 99 (T1)--V 2.218226 3.347360 100 (T1)--V 2.218226 3.347360 101 (T1)--V 2.218226 3.347360 102 (E)--V 2.407228 3.679703 103 (E)--V 2.407228 3.679703 104 (T2)--V 2.441423 3.627959 105 (T2)--V 2.441423 3.627959 106 (T2)--V 2.441423 3.627959 107 (A1)--V 2.472385 3.568720 108 (T2)--V 2.478405 3.769123 109 (T2)--V 2.478405 3.769123 110 (T2)--V 2.478405 3.769123 111 (T1)--V 2.664100 3.788476 112 (T1)--V 2.664100 3.788476 113 (T1)--V 2.664100 3.788476 114 (E)--V 2.712687 4.020648 115 (E)--V 2.712687 4.020648 116 (T2)--V 2.752784 4.201834 117 (T2)--V 2.752784 4.201834 118 (T2)--V 2.752784 4.201834 119 (A1)--V 2.959858 4.909528 120 (T2)--V 3.037627 4.951431 121 (T2)--V 3.037627 4.951431 122 (T2)--V 3.037627 4.951431 123 (T1)--V 3.205255 5.056686 124 (T1)--V 3.205255 5.056686 125 (T1)--V 3.205255 5.056686 126 (T2)--V 3.233271 5.099127 127 (T2)--V 3.233271 5.099127 128 (T2)--V 3.233271 5.099127 129 (E)--V 3.324527 5.147220 130 (E)--V 3.324527 5.147220 131 (A1)--V 3.963145 10.541343 132 (A1)--V 4.311301 10.095486 133 (T2)--V 4.331722 10.115445 134 (T2)--V 4.331722 10.115445 135 (T2)--V 4.331722 10.115445 Total kinetic energy from orbitals= 2.120119200960D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.000 47.615 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 ******************************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: N freq sym Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11516 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10832 4 C 1 S Ryd( 4S) 0.00001 4.13169 5 C 1 px Val( 2p) 1.11811 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11811 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11811 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26508 12 C 1 dxz Ryd( 3d) 0.00114 2.26508 13 C 1 dyz Ryd( 3d) 0.00114 2.26508 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85425 15 C 1 dz2 Ryd( 3d) 0.00017 1.85425 16 H 2 S Val( 1S) 0.72992 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00012 2.35339 19 H 2 py Ryd( 2p) 0.00019 2.37460 20 H 2 pz Ryd( 2p) 0.00019 2.37460 21 H 3 S Val( 1S) 0.72992 -0.09191 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37460 24 H 3 py Ryd( 2p) 0.00012 2.35339 25 H 3 pz Ryd( 2p) 0.00019 2.37460 26 H 4 S Val( 1S) 0.72992 -0.09191 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37460 29 H 4 py Ryd( 2p) 0.00019 2.37460 30 H 4 pz Ryd( 2p) 0.00012 2.35339 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11516 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10832 34 C 5 S Ryd( 4S) 0.00001 4.13169 35 C 5 px Val( 2p) 1.11811 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11811 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11811 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26508 42 C 5 dxz Ryd( 3d) 0.00114 2.26508 43 C 5 dyz Ryd( 3d) 0.00114 2.26508 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85425 45 C 5 dz2 Ryd( 3d) 0.00017 1.85425 46 H 6 S Val( 1S) 0.72992 -0.09191 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37460 49 H 6 py Ryd( 2p) 0.00012 2.35339 50 H 6 pz Ryd( 2p) 0.00019 2.37460 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37460 54 H 7 py Ryd( 2p) 0.00019 2.37460 55 H 7 pz Ryd( 2p) 0.00012 2.35339 56 H 8 S Val( 1S) 0.72992 -0.09191 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35339 59 H 8 py Ryd( 2p) 0.00019 2.37460 60 H 8 pz Ryd( 2p) 0.00019 2.37460 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10832 64 C 9 S Ryd( 4S) 0.00001 4.13169 65 C 9 px Val( 2p) 1.11811 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11811 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11811 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26508 72 C 9 dxz Ryd( 3d) 0.00114 2.26508 73 C 9 dyz Ryd( 3d) 0.00114 2.26508 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85425 75 C 9 dz2 Ryd( 3d) 0.00017 1.85425 76 H 10 S Val( 1S) 0.72992 -0.09191 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35339 79 H 10 py Ryd( 2p) 0.00019 2.37460 80 H 10 pz Ryd( 2p) 0.00019 2.37460 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37460 84 H 11 py Ryd( 2p) 0.00012 2.35339 85 H 11 pz Ryd( 2p) 0.00019 2.37460 86 H 12 S Val( 1S) 0.72992 -0.09191 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37460 89 H 12 py Ryd( 2p) 0.00019 2.37460 90 H 12 pz Ryd( 2p) 0.00012 2.35339 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11516 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10832 94 C 13 S Ryd( 4S) 0.00001 4.13169 95 C 13 px Val( 2p) 1.11811 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11811 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11811 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26508 102 C 13 dxz Ryd( 3d) 0.00114 2.26508 103 C 13 dyz Ryd( 3d) 0.00114 2.26508 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85425 105 C 13 dz2 Ryd( 3d) 0.00017 1.85425 106 H 14 S Val( 1S) 0.72992 -0.09191 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00012 2.35339 109 H 14 py Ryd( 2p) 0.00019 2.37460 110 H 14 pz Ryd( 2p) 0.00019 2.37460 111 H 15 S Val( 1S) 0.72992 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37460 114 H 15 py Ryd( 2p) 0.00012 2.35339 115 H 15 pz Ryd( 2p) 0.00019 2.37460 116 H 16 S Val( 1S) 0.72992 -0.09191 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37460 119 H 16 py Ryd( 2p) 0.00019 2.37460 120 H 16 pz Ryd( 2p) 0.00012 2.35339 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25376 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57254 124 N 17 S Ryd( 4S) 0.00000 3.84436 125 N 17 px Val( 2p) 1.34533 -0.49711 126 N 17 px Ryd( 3p) 0.00024 0.77511 127 N 17 py Val( 2p) 1.34533 -0.49711 128 N 17 py Ryd( 3p) 0.00024 0.77511 129 N 17 pz Val( 2p) 1.34533 -0.49711 130 N 17 pz Ryd( 3p) 0.00024 0.77511 131 N 17 dxy Ryd( 3d) 0.00106 2.14134 132 N 17 dxz Ryd( 3d) 0.00106 2.14134 133 N 17 dyz Ryd( 3d) 0.00106 2.14134 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71278 135 N 17 dz2 Ryd( 3d) 0.00070 1.71278 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26907 0.00000 0.72992 0.00100 0.73093 H 3 0.26907 0.00000 0.72992 0.00100 0.73093 H 4 0.26907 0.00000 0.72992 0.00100 0.73093 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26907 0.00000 0.72992 0.00100 0.73093 H 7 0.26907 0.00000 0.72992 0.00100 0.73093 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26907 0.00000 0.72992 0.00100 0.73093 H 11 0.26907 0.00000 0.72992 0.00100 0.73093 H 12 0.26907 0.00000 0.72992 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26907 0.00000 0.72992 0.00100 0.73093 H 15 0.26907 0.00000 0.72992 0.00100 0.73093 H 16 0.26907 0.00000 0.72992 0.00100 0.73093 N 17 -0.29515 1.99950 5.28975 0.00591 7.29515 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12718 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 0.4844 0.0069 0.4844 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.4844 0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4844 0.0069 -0.4844 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4844 0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 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. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1957 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1957 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 0.0294 0.0294 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0202 0.0294 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1957 0.0030 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1957 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0202 0.0294 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 59. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1957 0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1957 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0202 -0.0294 -0.0294 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1957 -0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1957 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.52( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.88( 96.41%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 0.0294 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0202 -0.0294 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 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 1.0000 0.0000 111. (0.00070) RY*( 2) N 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 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.67%)d16.63( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2373 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.2373 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9714 0.0000 0.0000 0.0000 0.2373 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.5152 -0.0246 -0.4844 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.4844 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.5152 -0.0246 0.4844 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.4844 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 0.0246 -0.4844 -0.0069 -0.4844 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 -0.5152 0.0246 0.4844 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4844 -0.0069 0.4844 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 131. (0.01804) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4844 -0.0069 0.4844 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 -0.5152 0.0246 -0.4844 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 134. (0.00459) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4844 -0.0069 0.4844 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71142 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71142 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71142 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 45(v),125(v),128(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71142 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71142 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90690 23(v),122(v),129(v),132(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71142 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71142 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 89(v),120(v),124(v),134(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71142 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71142 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 67(v),121(v),126(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29152 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69104 24. RY*( 3) C 1 0.00145 0.91438 25. RY*( 4) C 1 0.00027 0.83220 26. RY*( 5) C 1 0.00001 2.16128 27. RY*( 6) C 1 0.00001 2.16118 28. RY*( 7) C 1 0.00001 2.15990 29. RY*( 8) C 1 0.00001 1.83153 30. RY*( 9) C 1 0.00001 1.83152 31. RY*( 10) C 1 0.00000 3.88488 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15983 43. RY*( 4) H 4 0.00000 2.77213 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69104 46. RY*( 3) C 5 0.00145 0.91438 47. RY*( 4) C 5 0.00027 0.83220 48. RY*( 5) C 5 0.00001 2.16128 49. RY*( 6) C 5 0.00001 2.16118 50. RY*( 7) C 5 0.00001 2.15990 51. RY*( 8) C 5 0.00001 1.83153 52. RY*( 9) C 5 0.00001 1.83152 53. RY*( 10) C 5 0.00000 3.88488 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00006 2.17031 56. RY*( 3) H 6 0.00005 2.15983 57. RY*( 4) H 6 0.00000 2.77213 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17031 60. RY*( 3) H 7 0.00005 2.15983 61. RY*( 4) H 7 0.00000 2.77213 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15983 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91438 69. RY*( 4) C 9 0.00027 0.83220 70. RY*( 5) C 9 0.00001 2.16128 71. RY*( 6) C 9 0.00001 2.16118 72. RY*( 7) C 9 0.00001 2.15990 73. RY*( 8) C 9 0.00001 1.83153 74. RY*( 9) C 9 0.00001 1.83152 75. RY*( 10) C 9 0.00000 3.88488 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15983 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00006 2.17031 82. RY*( 3) H 11 0.00005 2.15983 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17031 86. RY*( 3) H 12 0.00005 2.15983 87. RY*( 4) H 12 0.00000 2.77213 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91438 91. RY*( 4) C 13 0.00027 0.83220 92. RY*( 5) C 13 0.00001 2.16128 93. RY*( 6) C 13 0.00001 2.16118 94. RY*( 7) C 13 0.00001 2.15990 95. RY*( 8) C 13 0.00001 1.83153 96. RY*( 9) C 13 0.00001 1.83152 97. RY*( 10) C 13 0.00000 3.88488 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15983 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.17031 104. RY*( 3) H 15 0.00005 2.15983 105. RY*( 4) H 15 0.00000 2.77213 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.17031 108. RY*( 3) H 16 0.00005 2.15983 109. RY*( 4) H 16 0.00000 2.77213 110. RY*( 1) N 17 0.00070 1.71278 111. RY*( 2) N 17 0.00070 1.71278 112. RY*( 3) N 17 0.00062 1.57224 113. RY*( 4) N 17 0.00058 2.12497 114. RY*( 5) N 17 0.00058 2.12497 115. RY*( 6) N 17 0.00058 2.12497 116. RY*( 7) N 17 0.00022 0.78921 117. RY*( 8) N 17 0.00022 0.78921 118. RY*( 9) N 17 0.00022 0.78921 119. RY*( 10) N 17 0.00000 3.84436 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27783 123. BD*( 1) C 1 - N 17 0.01804 0.06156 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01804 0.06156 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01804 0.06156 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01804 0.06156 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12718 ( 0.3028%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0007 0.0002 34.4650 34.4650 34.4650 Low frequencies --- 216.5975 315.9844 315.9844 Diagonal vibrational polarizability: 1.3864231 1.3864231 1.3864231 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 -- 216.5975 315.9103 315.9103 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0279 0.0608 0.0608 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 0.00 0.02 -0.02 0.02 0.00 2 1 0.00 -0.20 0.20 -0.03 -0.24 0.24 -0.03 0.19 -0.18 3 1 0.20 0.00 -0.20 0.21 0.00 -0.21 -0.19 0.03 0.19 4 1 -0.20 0.20 0.00 -0.24 0.23 0.03 0.15 -0.15 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 -0.02 0.00 6 1 -0.20 0.00 -0.20 0.15 0.00 0.15 0.24 -0.03 0.23 7 1 0.20 -0.20 0.00 -0.19 0.19 -0.03 -0.21 0.21 0.00 8 1 0.00 0.20 0.20 -0.03 -0.18 -0.19 0.03 -0.24 -0.24 9 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.02 0.00 10 1 0.00 0.20 -0.20 0.03 -0.24 0.24 0.03 0.19 -0.18 11 1 0.20 0.00 0.20 -0.21 0.00 -0.21 0.19 0.03 0.19 12 1 -0.20 -0.20 0.00 0.24 0.23 0.03 -0.15 -0.15 0.00 13 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.02 0.00 14 1 0.00 -0.20 -0.20 0.03 -0.18 -0.19 -0.03 -0.24 -0.24 15 1 -0.20 0.00 0.20 -0.15 0.00 0.15 -0.24 -0.03 0.23 16 1 0.20 0.20 0.00 0.19 0.19 -0.03 0.21 0.21 0.00 17 7 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 -- 315.9103 363.4047 363.4047 Red. masses -- 1.0333 2.3577 2.3577 Frc consts -- 0.0608 0.1835 0.1835 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 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.22 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.22 0.03 0.09 -0.08 0.26 0.15 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.15 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 10 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 11 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 12 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.15 0.15 0.15 13 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 14 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 15 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 16 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.15 -0.15 0.15 17 7 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 -- 457.6660 457.6660 457.6660 Red. masses -- 2.3731 2.3731 2.3731 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2625 0.2625 0.2625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.04 0.12 -0.03 0.09 -0.01 -0.12 -0.12 2 1 -0.20 -0.21 0.05 0.25 -0.01 0.20 0.17 -0.03 -0.03 3 1 -0.21 -0.20 0.05 0.03 -0.23 -0.03 0.00 -0.19 -0.21 4 1 0.01 0.01 0.26 0.21 -0.06 0.15 0.00 -0.20 -0.20 5 6 0.12 0.12 0.00 0.10 -0.05 -0.09 0.02 -0.09 0.13 6 1 0.21 0.20 0.01 -0.01 -0.27 0.02 0.05 -0.14 0.21 7 1 0.03 0.03 0.18 0.21 -0.06 -0.18 0.00 -0.20 0.25 8 1 0.20 0.21 0.01 0.21 -0.05 -0.21 0.21 0.02 0.04 9 6 0.10 -0.12 0.02 -0.11 0.01 0.12 0.05 0.10 0.09 10 1 0.16 -0.21 0.05 -0.18 -0.01 0.21 0.27 -0.01 -0.02 11 1 0.21 -0.24 0.01 -0.02 -0.17 0.04 0.05 0.21 0.21 12 1 -0.02 -0.03 0.22 -0.20 0.01 0.21 0.06 0.21 0.19 13 6 -0.12 0.10 0.02 -0.10 -0.01 -0.13 0.02 0.12 -0.09 14 1 -0.24 0.21 0.01 -0.15 -0.04 -0.21 0.22 0.04 0.03 15 1 -0.21 0.16 0.05 0.01 -0.20 -0.04 0.00 0.25 -0.20 16 1 -0.03 -0.02 0.22 -0.20 0.00 -0.25 0.06 0.21 -0.14 17 7 0.01 0.01 -0.15 -0.02 0.15 0.01 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.9207 943.1874 943.1874 Red. masses -- 4.0385 2.6875 2.6875 Frc consts -- 1.2887 1.4086 1.4086 IR Inten -- 0.0000 21.4177 21.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 0.12 0.15 0.13 -0.02 0.02 -0.06 2 1 0.13 0.15 0.15 0.13 0.13 0.16 0.00 -0.09 0.08 3 1 0.15 0.13 0.15 0.06 -0.01 0.03 -0.24 -0.27 -0.16 4 1 0.15 0.15 0.13 0.12 0.07 0.06 0.20 0.11 0.24 5 6 -0.15 -0.15 0.15 0.01 0.03 -0.09 -0.14 -0.10 0.11 6 1 -0.15 -0.13 0.15 0.16 0.08 0.00 -0.13 -0.17 0.20 7 1 -0.15 -0.15 0.13 -0.13 -0.18 0.25 -0.07 -0.16 0.09 8 1 -0.13 -0.15 0.15 0.23 0.23 -0.12 0.10 0.01 -0.04 9 6 0.15 -0.15 -0.15 -0.06 -0.01 -0.02 0.02 0.03 -0.05 10 1 0.13 -0.15 -0.15 0.29 -0.21 -0.18 -0.03 -0.07 0.10 11 1 0.15 -0.13 -0.15 -0.01 0.12 0.17 0.23 -0.28 -0.17 12 1 0.15 -0.15 -0.13 -0.07 0.20 0.19 -0.21 0.10 0.23 13 6 -0.15 0.15 -0.15 0.05 -0.12 0.06 0.14 -0.09 0.10 14 1 -0.13 0.15 -0.15 0.20 -0.11 0.22 -0.14 0.04 -0.06 15 1 -0.15 0.13 -0.15 -0.10 0.21 -0.13 0.13 -0.18 0.21 16 1 -0.15 0.15 -0.13 0.18 -0.05 0.12 0.06 -0.17 0.10 17 7 0.00 0.00 0.00 -0.18 -0.08 -0.13 0.01 0.19 -0.14 13 14 15 T2 T1 T1 Frequencies -- 943.1874 1080.2467 1080.2467 Red. masses -- 2.6875 1.1939 1.1939 Frc consts -- 1.4086 0.8209 0.8209 IR Inten -- 21.4177 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 0.06 -0.01 -0.04 0.03 -0.04 0.01 2 1 -0.27 -0.18 -0.17 -0.27 -0.24 -0.16 -0.17 -0.06 -0.19 3 1 0.04 0.14 0.19 -0.08 0.05 0.16 0.13 0.22 0.19 4 1 0.07 0.21 0.18 0.08 0.24 0.22 -0.13 0.06 -0.05 5 6 -0.04 -0.11 0.04 0.03 0.01 0.04 -0.06 0.04 -0.01 6 1 0.14 0.24 -0.15 -0.13 -0.05 -0.06 -0.08 -0.22 0.24 7 1 -0.20 -0.06 0.15 0.13 0.19 -0.22 0.08 -0.16 0.05 8 1 -0.17 -0.08 0.21 -0.17 -0.19 0.06 0.27 0.16 -0.24 9 6 -0.13 0.14 0.14 -0.06 -0.01 -0.04 -0.03 -0.04 0.01 10 1 -0.09 0.11 0.12 0.27 -0.24 -0.16 0.17 -0.06 -0.19 11 1 -0.08 0.03 0.07 0.08 0.05 0.16 -0.13 0.22 0.19 12 1 -0.11 0.09 0.07 -0.08 0.24 0.22 0.13 0.06 -0.05 13 6 -0.02 0.03 -0.09 -0.03 0.01 0.04 0.06 0.04 -0.01 14 1 -0.19 0.22 -0.09 0.17 -0.19 0.06 -0.27 0.16 -0.24 15 1 -0.18 0.13 -0.03 0.13 -0.05 -0.06 0.08 -0.22 0.24 16 1 0.15 -0.17 0.26 -0.13 0.19 -0.22 -0.08 -0.16 0.05 17 7 0.15 -0.11 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.2467 1187.7120 1187.7120 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8209 1.0821 1.0821 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.05 -0.07 0.03 0.03 0.00 0.06 -0.06 2 1 0.00 0.11 -0.11 0.25 0.19 0.20 0.00 -0.11 0.11 3 1 0.22 0.23 0.11 0.00 -0.12 -0.20 -0.23 -0.21 -0.11 4 1 -0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 0.11 0.21 5 6 0.00 -0.05 -0.05 0.07 -0.03 0.03 0.00 -0.06 -0.06 6 1 0.22 0.23 -0.11 0.00 0.12 -0.20 0.23 0.21 -0.11 7 1 -0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 -0.11 0.21 8 1 0.00 0.11 0.11 -0.25 -0.19 0.20 0.00 0.11 0.11 9 6 0.00 0.05 -0.05 -0.07 -0.03 -0.03 0.00 -0.06 0.06 10 1 0.00 -0.11 0.11 0.25 -0.19 -0.20 0.00 0.11 -0.11 11 1 0.22 -0.23 -0.11 0.00 0.12 0.20 -0.23 0.21 0.11 12 1 -0.22 0.11 0.23 0.00 0.19 0.12 0.23 -0.11 -0.21 13 6 0.00 0.05 0.05 0.07 0.03 -0.03 0.00 0.06 0.06 14 1 0.00 -0.11 -0.11 -0.25 0.19 -0.20 0.00 -0.11 -0.11 15 1 0.22 -0.23 0.11 0.00 -0.12 0.20 0.23 -0.21 0.11 16 1 -0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 0.11 -0.21 17 7 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 -- 1305.6931 1305.6931 1305.6931 Red. masses -- 2.0710 2.0710 2.0710 Frc consts -- 2.0802 2.0802 2.0802 IR Inten -- 1.0688 1.0688 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 0.01 -0.20 0.21 -0.23 -0.21 -0.20 -0.07 -0.01 -0.03 3 1 -0.28 -0.21 -0.09 -0.08 0.11 0.28 -0.01 -0.05 0.00 4 1 0.28 0.07 0.20 -0.06 0.28 0.13 -0.02 -0.01 -0.06 5 6 -0.02 0.06 -0.05 0.08 -0.05 -0.04 0.06 0.05 0.07 6 1 0.02 -0.13 0.18 0.12 0.17 -0.22 -0.27 -0.12 -0.08 7 1 0.05 -0.17 0.11 -0.22 0.12 0.08 0.18 0.20 -0.20 8 1 0.09 0.10 -0.12 -0.18 -0.01 0.26 -0.14 -0.27 -0.05 9 6 0.00 0.08 -0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 10 1 0.00 -0.20 0.21 -0.13 0.07 0.08 -0.21 0.20 0.19 11 1 0.28 -0.21 -0.08 -0.02 0.01 -0.08 -0.07 -0.12 -0.27 12 1 -0.28 0.07 0.20 -0.05 -0.07 0.03 -0.06 -0.27 -0.14 13 6 0.02 0.06 -0.05 0.08 -0.03 -0.06 0.06 0.07 0.06 14 1 -0.08 0.10 -0.12 -0.18 0.27 -0.02 -0.13 -0.06 -0.26 15 1 -0.02 -0.13 0.17 -0.22 0.07 0.14 0.19 -0.20 0.19 16 1 -0.05 -0.16 0.10 0.11 -0.23 0.18 -0.26 -0.07 -0.13 17 7 0.00 -0.17 0.15 -0.18 0.09 0.10 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.8057 1455.8057 1455.8057 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9131 5.9131 5.9131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.04 0.04 -0.02 -0.03 -0.03 2 1 -0.02 0.01 -0.03 -0.35 -0.17 -0.17 0.22 0.10 0.10 3 1 0.01 -0.01 -0.01 -0.17 -0.34 -0.15 0.10 0.24 0.13 4 1 -0.03 -0.01 -0.03 -0.17 -0.15 -0.34 0.10 0.13 0.24 5 6 0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 -0.03 0.03 6 1 -0.17 -0.33 0.15 0.02 0.02 0.00 0.10 0.24 -0.13 7 1 -0.17 -0.15 0.33 -0.01 0.00 0.00 0.10 0.13 -0.24 8 1 -0.34 -0.16 0.17 0.01 0.03 0.01 0.23 0.10 -0.10 9 6 0.00 0.00 0.01 -0.04 0.04 0.04 -0.03 0.03 0.03 10 1 0.01 0.01 -0.03 0.34 -0.16 -0.16 0.24 -0.11 -0.11 11 1 -0.01 0.00 -0.01 0.16 -0.33 -0.14 0.11 -0.25 -0.13 12 1 0.03 -0.01 -0.02 0.16 -0.14 -0.33 0.11 -0.13 -0.25 13 6 -0.04 0.04 -0.04 0.00 -0.01 0.00 -0.02 0.03 -0.03 14 1 0.34 -0.16 0.17 -0.02 0.03 0.01 0.23 -0.10 0.10 15 1 0.16 -0.33 0.15 -0.03 0.03 -0.01 0.10 -0.24 0.13 16 1 0.17 -0.15 0.33 0.01 0.01 -0.01 0.10 -0.13 0.24 17 7 0.00 0.03 -0.03 0.00 0.03 0.03 -0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7849 1489.7849 1489.7849 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3646 1.3646 1.3646 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 -0.02 0.02 0.00 -0.02 0.00 0.02 2 1 0.00 -0.25 0.25 -0.16 -0.18 0.04 -0.12 0.09 -0.20 3 1 -0.07 0.14 0.19 0.22 0.14 -0.10 0.23 -0.02 -0.24 4 1 0.07 -0.19 -0.14 0.28 -0.26 0.02 0.15 -0.03 0.14 5 6 0.00 0.02 0.02 0.02 -0.02 0.00 -0.02 0.00 -0.02 6 1 -0.06 0.14 -0.18 -0.15 -0.14 -0.03 0.28 0.02 0.26 7 1 0.07 -0.19 0.14 -0.23 0.24 -0.02 0.22 -0.10 -0.14 8 1 0.00 -0.26 -0.25 0.12 0.19 0.09 -0.16 0.04 0.18 9 6 0.00 -0.02 0.02 0.02 0.02 0.00 0.02 0.00 0.02 10 1 0.00 0.26 -0.26 0.16 -0.17 0.04 0.12 0.09 -0.19 11 1 -0.07 -0.14 -0.19 -0.22 0.14 -0.10 -0.22 -0.02 -0.24 12 1 0.07 0.19 0.14 -0.28 -0.26 0.02 -0.15 -0.03 0.14 13 6 0.00 -0.02 -0.02 -0.02 -0.02 0.00 0.02 0.00 -0.02 14 1 0.00 0.25 0.25 -0.12 0.20 0.09 0.16 0.04 0.17 15 1 -0.07 -0.14 0.19 0.15 -0.14 -0.03 -0.28 0.02 0.26 16 1 0.06 0.18 -0.14 0.23 0.24 -0.02 -0.22 -0.10 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1257 1504.1257 1509.3201 Red. masses -- 1.0342 1.0342 1.1746 Frc consts -- 1.3786 1.3786 1.5765 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 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 0.25 -0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 0.06 -0.15 -0.19 0.26 0.08 -0.18 -0.11 -0.24 -0.11 4 1 -0.06 0.19 0.15 0.26 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 0.02 0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 -0.06 0.15 -0.19 -0.26 -0.08 -0.18 0.11 0.24 -0.11 7 1 0.06 -0.19 0.15 -0.26 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 -0.25 -0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 -0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 10 1 0.00 -0.25 0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 11 1 0.06 0.15 0.19 0.26 -0.08 0.18 -0.11 0.24 0.11 12 1 -0.06 -0.19 -0.15 0.26 0.18 -0.09 -0.11 0.11 0.24 13 6 0.00 -0.02 -0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 14 1 0.00 0.25 0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 15 1 -0.06 -0.15 0.19 -0.26 0.08 0.18 0.11 -0.24 0.11 16 1 0.06 0.19 -0.15 -0.26 -0.18 -0.09 0.11 -0.11 0.24 17 7 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 -- 1534.6074 1534.6074 1534.6074 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1858 53.1858 53.1858 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 2 1 0.23 0.10 0.11 0.00 -0.30 0.29 0.01 0.01 0.01 3 1 -0.31 -0.11 0.20 -0.05 0.20 0.24 0.00 0.00 0.01 4 1 -0.31 0.20 -0.12 0.06 -0.24 -0.20 0.00 0.01 0.00 5 6 0.01 -0.02 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.02 6 1 -0.18 -0.19 0.00 0.18 0.06 0.12 0.19 -0.11 0.29 7 1 -0.24 0.27 -0.03 0.18 -0.12 -0.06 0.10 0.11 -0.22 8 1 0.15 0.23 0.10 -0.14 -0.07 0.07 -0.10 0.20 0.29 9 6 0.00 0.01 0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.01 10 1 0.08 -0.04 -0.03 0.00 -0.29 0.30 -0.22 0.10 0.10 11 1 -0.11 0.05 -0.06 0.06 0.20 0.24 0.29 -0.11 0.19 12 1 -0.11 -0.07 0.04 -0.05 -0.24 -0.20 0.29 0.19 -0.11 13 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.01 14 1 0.15 0.09 0.24 0.13 -0.07 0.06 -0.10 0.29 0.20 15 1 -0.24 -0.03 0.27 -0.17 0.06 0.12 0.10 -0.22 0.11 16 1 -0.18 0.00 -0.19 -0.17 -0.12 -0.06 0.19 0.29 -0.11 17 7 0.04 -0.02 -0.02 0.00 0.04 -0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3088.4215 3088.4215 3088.4215 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7887 5.7887 5.7887 IR Inten -- 1.0707 1.0707 1.0707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 2 1 -0.22 0.21 0.21 -0.10 0.09 0.09 -0.17 0.16 0.16 3 1 0.21 -0.23 0.21 0.09 -0.10 0.09 0.16 -0.17 0.16 4 1 0.21 0.21 -0.23 0.10 0.10 -0.10 0.16 0.16 -0.17 5 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.01 -0.01 0.01 6 1 0.10 -0.10 -0.10 -0.21 0.22 0.21 0.16 -0.17 -0.16 7 1 0.09 0.09 0.10 -0.21 -0.21 -0.22 0.16 0.16 0.17 8 1 -0.10 0.09 -0.09 0.22 -0.21 0.21 -0.18 0.17 -0.17 9 6 0.02 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 10 1 0.22 0.21 0.21 0.09 0.09 0.09 -0.18 -0.17 -0.17 11 1 -0.21 -0.23 0.21 -0.09 -0.09 0.09 0.16 0.17 -0.16 12 1 -0.21 0.21 -0.22 -0.09 0.09 -0.10 0.16 -0.16 0.17 13 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 14 1 0.10 0.09 -0.09 -0.23 -0.21 0.21 -0.17 -0.16 0.16 15 1 -0.09 -0.10 -0.09 0.21 0.23 0.21 0.16 0.17 0.16 16 1 -0.09 0.09 0.09 0.22 -0.22 -0.23 0.16 -0.16 -0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.6014 3190.3869 3190.3869 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8278 6.6493 6.6493 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 -0.03 -0.01 2 1 0.17 -0.16 -0.16 0.01 0.00 -0.01 -0.28 0.26 0.27 3 1 -0.16 0.17 -0.16 0.21 -0.21 0.20 -0.17 0.19 -0.18 4 1 -0.16 -0.16 0.17 -0.20 -0.19 0.21 -0.08 -0.09 0.09 5 6 -0.01 -0.01 0.01 0.00 0.03 0.03 -0.02 0.03 0.01 6 1 0.16 -0.17 -0.16 0.20 -0.21 -0.19 0.19 -0.20 -0.19 7 1 0.16 0.16 0.17 -0.20 -0.19 -0.21 -0.09 -0.08 -0.09 8 1 -0.17 0.16 -0.16 0.00 0.01 0.00 0.10 -0.10 0.10 9 6 0.01 -0.01 -0.01 0.00 -0.03 0.03 -0.04 -0.03 -0.01 10 1 0.17 0.16 0.16 -0.01 -0.01 0.00 0.28 0.26 0.27 11 1 -0.16 -0.17 0.16 0.20 0.21 -0.19 0.18 0.20 -0.19 12 1 -0.16 0.16 -0.17 -0.21 0.20 -0.21 0.07 -0.08 0.08 13 6 -0.01 0.01 -0.01 0.00 -0.03 -0.03 0.02 0.03 0.01 14 1 -0.17 -0.16 0.16 0.00 -0.01 -0.01 -0.10 -0.10 0.10 15 1 0.16 0.17 0.16 0.21 0.21 0.20 -0.18 -0.19 -0.18 16 1 0.16 -0.16 -0.17 -0.21 0.20 0.21 0.08 -0.07 -0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.3869 3191.2214 3191.2214 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6493 6.6601 6.6601 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 -0.10 0.10 0.10 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 0.09 -0.09 0.08 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 -0.18 -0.18 0.19 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 0.04 -0.01 0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 -0.08 0.09 0.09 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 -0.18 -0.19 -0.19 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 -0.28 0.27 -0.26 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 -0.02 0.01 -0.03 0.00 0.03 -0.03 0.04 0.02 0.02 10 1 0.10 0.10 0.10 0.00 0.01 -0.01 -0.24 -0.23 -0.23 11 1 -0.09 -0.09 0.08 -0.20 -0.21 0.20 -0.11 -0.12 0.12 12 1 0.18 -0.18 0.19 0.20 -0.20 0.21 -0.11 0.12 -0.12 13 6 -0.04 -0.01 0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.02 14 1 0.28 0.27 -0.26 0.00 -0.01 -0.01 0.24 0.23 -0.23 15 1 0.08 0.09 0.09 0.20 0.21 0.20 0.11 0.12 0.12 16 1 0.18 -0.18 -0.19 -0.20 0.20 0.21 0.11 -0.12 -0.12 17 7 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 -- 3195.3577 3195.3577 3195.3577 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6700 6.6700 6.6700 IR Inten -- 0.7813 0.7813 0.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 0.00 0.04 -0.04 0.02 -0.01 -0.02 2 1 0.26 -0.25 -0.25 0.01 0.00 -0.02 -0.14 0.14 0.13 3 1 0.13 -0.14 0.14 0.25 -0.26 0.24 -0.03 0.03 -0.03 4 1 0.11 0.12 -0.12 -0.24 -0.24 0.25 -0.09 -0.10 0.10 5 6 -0.04 0.03 -0.01 -0.03 0.02 -0.01 -0.01 -0.04 -0.05 6 1 0.15 -0.16 -0.16 0.10 -0.11 -0.10 -0.22 0.22 0.21 7 1 0.08 0.09 0.09 0.04 0.04 0.04 0.27 0.26 0.28 8 1 0.24 -0.23 0.23 0.16 -0.15 0.15 0.05 -0.06 0.05 9 6 -0.03 -0.02 -0.02 0.01 0.04 -0.04 -0.03 -0.01 -0.02 10 1 0.21 0.20 0.20 -0.03 -0.03 -0.04 0.20 0.19 0.19 11 1 0.09 0.10 -0.10 -0.26 -0.27 0.26 0.06 0.06 -0.06 12 1 0.11 -0.12 0.12 0.23 -0.22 0.24 0.12 -0.13 0.13 13 6 -0.04 -0.01 0.02 0.03 0.02 -0.01 0.00 -0.04 -0.04 14 1 0.23 0.22 -0.22 -0.18 -0.18 0.18 0.01 0.00 -0.01 15 1 0.08 0.08 0.09 -0.11 -0.12 -0.12 0.25 0.26 0.24 16 1 0.14 -0.15 -0.15 -0.05 0.06 0.06 -0.24 0.23 0.25 17 7 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84542 390.84542 390.84542 X 0.00000 -0.15206 0.98837 Y 0.00000 0.98837 0.15206 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22161 0.22161 0.22161 Rotational constants (GHZ): 4.61753 4.61753 4.61753 Zero-point vibrational energy 431980.9 (Joules/Mol) 103.24592 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.64 454.52 454.52 454.52 522.86 (Kelvin) 522.86 658.48 658.48 658.48 1058.82 1357.03 1357.03 1357.03 1554.23 1554.23 1554.23 1708.85 1708.85 1878.60 1878.60 1878.60 2094.58 2094.58 2094.58 2143.47 2143.47 2143.47 2164.10 2164.10 2171.57 2207.95 2207.95 2207.95 4443.54 4443.54 4443.54 4453.87 4590.25 4590.25 4590.25 4591.45 4591.45 4597.40 4597.40 4597.40 Zero-point correction= 0.164533 (Hartree/Particle) Thermal correction to Energy= 0.171014 Thermal correction to Enthalpy= 0.171958 Thermal correction to Gibbs Free Energy= 0.138163 Sum of electronic and zero-point Energies= -214.016794 Sum of electronic and thermal Energies= -214.010313 Sum of electronic and thermal Enthalpies= -214.009369 Sum of electronic and thermal Free Energies= -214.043164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.313 24.597 71.127 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.535 18.635 11.648 Vibration 1 0.645 1.816 1.987 Vibration 2 0.703 1.643 1.331 Vibration 3 0.703 1.643 1.331 Vibration 4 0.703 1.643 1.331 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.281599D-63 -63.550370 -146.330134 Total V=0 0.134686D+13 12.129323 27.928798 Vib (Bot) 0.154100D-74 -74.812198 -172.261452 Vib (Bot) 1 0.914526D+00 -0.038804 -0.089350 Vib (Bot) 2 0.596498D+00 -0.224391 -0.516680 Vib (Bot) 3 0.596498D+00 -0.224391 -0.516680 Vib (Bot) 4 0.596498D+00 -0.224391 -0.516680 Vib (Bot) 5 0.503224D+00 -0.298239 -0.686720 Vib (Bot) 6 0.503224D+00 -0.298239 -0.686720 Vib (Bot) 7 0.372359D+00 -0.429038 -0.987897 Vib (Bot) 8 0.372359D+00 -0.429038 -0.987897 Vib (Bot) 9 0.372359D+00 -0.429038 -0.987897 Vib (V=0) 0.737046D+01 0.867494 1.997480 Vib (V=0) 1 0.154228D+01 0.188165 0.433265 Vib (V=0) 2 0.127834D+01 0.106646 0.245561 Vib (V=0) 3 0.127834D+01 0.106646 0.245561 Vib (V=0) 4 0.127834D+01 0.106646 0.245561 Vib (V=0) 5 0.120939D+01 0.082566 0.190116 Vib (V=0) 6 0.120939D+01 0.082566 0.190116 Vib (V=0) 7 0.112342D+01 0.050542 0.116377 Vib (V=0) 8 0.112342D+01 0.050542 0.116377 Vib (V=0) 9 0.112342D+01 0.050542 0.116377 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728908D+04 3.862673 8.894133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020233 -0.000020233 -0.000020233 2 1 0.000072160 0.000002583 0.000002583 3 1 0.000002583 0.000072160 0.000002583 4 1 0.000002583 0.000002583 0.000072160 5 6 0.000020233 0.000020233 -0.000020233 6 1 -0.000002583 -0.000072160 0.000002583 7 1 -0.000002583 -0.000002583 0.000072160 8 1 -0.000072160 -0.000002583 0.000002583 9 6 -0.000020233 0.000020233 0.000020233 10 1 0.000072160 -0.000002583 -0.000002583 11 1 0.000002583 -0.000072160 -0.000002583 12 1 0.000002583 -0.000002583 -0.000072160 13 6 0.000020233 -0.000020233 0.000020233 14 1 -0.000072160 0.000002583 -0.000002583 15 1 -0.000002583 0.000072160 -0.000002583 16 1 -0.000002583 0.000002583 -0.000072160 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072160 RMS 0.000036396 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 --- 0.00179 0.00400 0.00400 0.00400 0.01091 Eigenvalues --- 0.01091 0.01729 0.01729 0.01729 0.05314 Eigenvalues --- 0.06415 0.06415 0.06415 0.06915 0.06915 Eigenvalues --- 0.06915 0.07931 0.07931 0.10848 0.10848 Eigenvalues --- 0.10848 0.11251 0.11251 0.11251 0.13278 Eigenvalues --- 0.13278 0.19526 0.19526 0.19526 0.23889 Eigenvalues --- 0.42325 0.42325 0.42325 0.61518 0.66965 Eigenvalues --- 0.66965 0.66965 0.77951 0.77951 0.77951 Eigenvalues --- 0.90674 0.90674 0.90674 0.94149 0.94149 Angle between quadratic step and forces= 36.55 degrees. ClnCor: largest displacement from symmetrization is 3.62D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-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 1.64682 -0.00002 0.00000 0.00009 0.00009 1.64691 Y1 1.64682 -0.00002 0.00000 0.00009 0.00009 1.64691 Z1 1.64682 -0.00002 0.00000 0.00009 0.00009 1.64691 X2 0.44042 0.00007 0.00000 0.00074 0.00074 0.44116 Y2 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Z2 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 X3 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Y3 0.44042 0.00007 0.00000 0.00074 0.00074 0.44116 Z3 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 X4 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Y4 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Z4 0.44042 0.00007 0.00000 0.00074 0.00074 0.44116 X5 -1.64682 0.00002 0.00000 -0.00009 -0.00009 -1.64691 Y5 -1.64682 0.00002 0.00000 -0.00009 -0.00009 -1.64691 Z5 1.64682 -0.00002 0.00000 0.00009 0.00009 1.64691 X6 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Y6 -0.44042 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Z6 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 X7 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Y7 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Z7 0.44042 0.00007 0.00000 0.00074 0.00074 0.44116 X8 -0.44042 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Y8 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Z8 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 X9 1.64682 -0.00002 0.00000 0.00009 0.00009 1.64691 Y9 -1.64682 0.00002 0.00000 -0.00009 -0.00009 -1.64691 Z9 -1.64682 0.00002 0.00000 -0.00009 -0.00009 -1.64691 X10 0.44042 0.00007 0.00000 0.00074 0.00074 0.44116 Y10 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Z10 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 X11 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Y11 -0.44042 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Z11 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 X12 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Y12 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Z12 -0.44042 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 X13 -1.64682 0.00002 0.00000 -0.00009 -0.00009 -1.64691 Y13 1.64682 -0.00002 0.00000 0.00009 0.00009 1.64691 Z13 -1.64682 0.00002 0.00000 -0.00009 -0.00009 -1.64691 X14 -0.44042 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 Y14 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Z14 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 X15 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Y15 0.44042 0.00007 0.00000 0.00074 0.00074 0.44116 Z15 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 X16 -2.82762 0.00000 0.00000 -0.00034 -0.00034 -2.82796 Y16 2.82762 0.00000 0.00000 0.00034 0.00034 2.82796 Z16 -0.44042 -0.00007 0.00000 -0.00074 -0.00074 -0.44116 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 0.000072 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-3.204617D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| BG1417|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||N freq sym||1,1|C,0.871459,0.871459,0.871459|H,0.233061,1.49 6314,1.496314|H,1.496314,0.233061,1.496314|H,1.496314,1.496314,0.23306 1|C,-0.871459,-0.871459,0.871459|H,-1.496314,-0.233061,1.496314|H,-1.4 96314,-1.496314,0.233061|H,-0.233061,-1.496314,1.496314|C,0.871459,-0. 871459,-0.871459|H,0.233061,-1.496314,-1.496314|H,1.496314,-0.233061,- 1.496314|H,1.496314,-1.496314,-0.233061|C,-0.871459,0.871459,-0.871459 |H,-0.233061,1.496314,-1.496314|H,-1.496314,0.233061,-1.496314|H,-1.49 6314,1.496314,-0.233061|N,0.,0.,0.||Version=EM64W-G09RevD.01|State=1-A 1|HF=-214.1813267|RMSD=2.162e-009|RMSF=3.640e-005|ZeroPoint=0.1645328| Thermal=0.1710136|Dipole=0.,0.,0.|DipoleDeriv=0.190522,0.120049,0.1200 49,0.120049,0.190522,0.120049,0.120049,0.120049,0.190522,0.0053033,0.0 445629,0.0445629,0.0056137,0.072286,-0.0367237,0.0056137,-0.0367237,0. 072286,0.072286,0.0056137,-0.0367238,0.0445629,0.0053033,0.0445629,-0. 0367238,0.0056137,0.072286,0.072286,-0.0367238,0.0056137,-0.0367238,0. 072286,0.0056137,0.0445629,0.0445629,0.0053033,0.190522,0.120049,-0.12 0049,0.120049,0.190522,-0.120049,-0.120049,-0.120049,0.190522,0.072286 ,0.0056137,0.0367238,0.0445629,0.0053033,-0.0445629,0.0367237,-0.00561 37,0.072286,0.072286,-0.0367237,-0.0056137,-0.0367237,0.072286,-0.0056 137,-0.0445629,-0.0445629,0.0053033,0.0053033,0.0445629,-0.0445629,0.0 056137,0.072286,0.0367238,-0.0056137,0.0367238,0.072286,0.190522,-0.12 0049,-0.120049,-0.120049,0.190522,0.120049,-0.120049,0.120049,0.190522 ,0.0053033,-0.0445629,-0.0445629,-0.0056137,0.072286,-0.0367238,-0.005 6137,-0.0367237,0.072286,0.072286,-0.0056137,0.0367237,-0.0445629,0.00 53033,0.0445629,0.0367238,0.0056137,0.072286,0.072286,0.0367237,-0.005 6137,0.0367238,0.072286,0.0056137,-0.0445629,0.0445629,0.0053033,0.190 522,-0.120049,0.120049,-0.120049,0.190522,-0.120049,0.120049,-0.120049 ,0.190522,0.0053033,-0.0445629,0.0445629,-0.0056137,0.072286,0.0367238 ,0.0056137,0.0367238,0.072286,0.072286,-0.0056137,-0.0367237,-0.044562 9,0.0053033,-0.0445629,-0.0367237,-0.0056137,0.072286,0.072286,0.03672 38,0.0056137,0.0367237,0.072286,-0.0056137,0.0445629,-0.0445629,0.0053 033,-0.3615888,0.,0.,0.,-0.3615888,0.,0.,0.,-0.3615888|Polar=47.614527 ,0.,47.614527,0.,0.,47.614527|PG=TD [O(N1),4C3(C1),6SGD(H2)]|NImag=0|| 0.56568635,-0.07354570,0.56568635,-0.07354570,-0.07354569,0.56568635,- 0.15582460,0.10106927,0.10106927,0.16243632,0.09223715,-0.13810417,-0. 08711599,-0.09936111,0.14858303,0.09223715,-0.08711599,-0.13810417,-0. 09936111,0.10062655,0.14858303,-0.13810417,0.09223715,-0.08711599,-0.0 0860003,0.00986188,-0.01071612,0.14858303,0.10106927,-0.15582460,0.101 06927,0.00771463,-0.00860003,0.01119408,-0.09936111,0.16243632,-0.0871 1599,0.09223715,-0.13810417,0.01119408,-0.01071612,0.01344629,0.100626 55,-0.09936111,0.14858303,-0.13810417,-0.08711599,0.09223715,-0.008600 03,-0.01071612,0.00986188,0.01344629,0.01119408,-0.01071612,0.14858303 ,-0.08711599,-0.13810417,0.09223715,0.01119408,0.01344629,-0.01071612, -0.01071612,-0.00860003,0.00986188,0.10062655,0.14858303,0.10106927,0. 10106927,-0.15582460,0.00771463,0.01119408,-0.00860003,0.01119408,0.00 771463,-0.00860003,-0.09936111,-0.09936111,0.16243632,-0.01825373,-0.0 1944753,0.00875121,0.00126004,0.00172135,0.00085594,0.00037925,-0.0000 2255,0.00115035,-0.00137831,-0.00114103,-0.00203061,0.56568635,-0.0194 4753,-0.01825373,0.00875121,-0.00002255,0.00037925,0.00115035,0.001721 35,0.00126004,0.00085594,-0.00114103,-0.00137831,-0.00203061,-0.073545 70,0.56568635,-0.00875121,-0.00875121,0.01500588,-0.00114470,-0.000861 26,0.00025844,-0.00086126,-0.00114470,0.00025844,-0.00339138,-0.003391 38,-0.00287604,0.07354570,0.07354569,0.56568635,0.00037925,0.00172135, 0.00086126,-0.00014987,-0.00081735,-0.00000653,-0.00020247,0.00001478, 0.00000936,0.00022702,-0.00016371,-0.00030308,-0.13810417,0.09223715,0 .08711599,0.14858303,-0.00002255,0.00126004,0.00114470,-0.00032529,-0. 00014987,0.00009353,0.00001478,-0.00017474,-0.00018825,0.00010867,0.00 010805,0.00008924,0.10106927,-0.15582460,-0.10106927,-0.09936111,0.162 43632,-0.00115035,-0.00085594,0.00025844,-0.00009353,0.00000653,0.0005 0186,-0.00000936,0.00018825,0.00007734,-0.00016554,0.00010409,-0.00004 671,0.08711599,-0.09223715,-0.13810417,-0.10062655,0.09936111,0.148583 03,-0.00137831,-0.00114103,0.00339138,0.00010805,-0.00016371,-0.000104 09,0.00022702,0.00010867,0.00016554,-0.00018858,-0.00084994,-0.0007675 1,-0.13810417,-0.08711599,-0.09223715,0.01344629,0.01119408,0.01071612 ,0.14858303,-0.00114103,-0.00137831,0.00339138,0.00010867,0.00022702,0 .00016554,-0.00016371,0.00010805,-0.00010409,-0.00084994,-0.00018858,- 0.00076751,-0.08711599,-0.13810417,-0.09223715,-0.01071612,-0.00860003 ,-0.00986188,0.10062655,0.14858303,0.00203061,0.00203061,-0.00287604,- 0.00008924,0.00030308,-0.00004671,0.00030308,-0.00008924,-0.00004671,0 .00076751,0.00076751,0.00123661,-0.10106927,-0.10106927,-0.15582460,-0 .01119408,-0.00771463,-0.00860003,0.09936111,0.09936111,0.16243632,0.0 0126004,-0.00002255,0.00114470,-0.00017474,0.00001478,-0.00018825,-0.0 0014987,-0.00032529,0.00009353,0.00010805,0.00010867,0.00008924,-0.155 82460,0.10106927,-0.10106927,-0.00860003,0.00771463,-0.01119408,-0.008 60003,0.01119408,-0.00771463,0.16243632,0.00172135,0.00037925,0.000861 26,0.00001478,-0.00020247,0.00000936,-0.00081735,-0.00014987,-0.000006 53,-0.00016371,0.00022702,-0.00030308,0.09223715,-0.13810417,0.0871159 9,0.00986188,-0.00860003,0.01071612,-0.01071612,0.01344629,-0.01119408 ,-0.09936111,0.14858303,-0.00085594,-0.00115035,0.00025844,0.00018825, -0.00000936,0.00007734,0.00000653,-0.00009353,0.00050186,0.00010409,-0 .00016554,-0.00004671,-0.09223715,0.08711599,-0.13810417,0.01071612,-0 .01119408,0.01344629,-0.00986188,0.01071612,-0.00860003,0.09936111,-0. 10062655,0.14858303,0.01500588,-0.00875121,-0.00875121,-0.00287604,-0. 00339138,-0.00339138,0.00025844,-0.00114470,-0.00086126,0.00025844,-0. 00086126,-0.00114470,-0.01825373,0.00875121,0.01944753,-0.00137831,-0. 00203061,0.00114103,0.00037925,0.00115035,0.00002255,0.00126004,0.0008 5594,-0.00172135,0.56568635,0.00875121,-0.01825373,-0.01944753,-0.0020 3061,-0.00137831,-0.00114103,0.00085594,0.00126004,0.00172135,0.001150 35,0.00037925,-0.00002255,-0.00875121,0.01500588,0.00875121,-0.0033913 8,-0.00287604,0.00339138,-0.00086126,0.00025844,0.00114470,-0.00114470 ,0.00025844,0.00086126,0.07354570,0.56568635,0.00875121,-0.01944753,-0 .01825373,-0.00203061,-0.00114103,-0.00137831,0.00115035,-0.00002255,0 .00037925,0.00085594,0.00172135,0.00126004,0.01944753,-0.00875121,-0.0 1825373,0.00114103,0.00203061,-0.00137831,-0.00172135,-0.00085594,0.00 126004,0.00002255,-0.00115035,0.00037925,0.07354570,-0.07354569,0.5656 8635,-0.00287604,0.00203061,0.00203061,0.00123661,0.00076751,0.0007675 1,-0.00004671,-0.00008924,0.00030308,-0.00004671,0.00030308,-0.0000892 4,0.00126004,0.00114470,0.00002255,0.00010805,0.00008924,-0.00010867,- 0.00014987,0.00009353,0.00032529,-0.00017474,-0.00018825,-0.00001478,- 0.15582460,-0.10106927,-0.10106927,0.16243632,0.00339138,-0.00137831,- 0.00114103,-0.00076751,-0.00018858,-0.00084994,-0.00010409,0.00010805, -0.00016371,0.00016554,0.00022702,0.00010867,-0.00085594,0.00025844,0. 00115035,0.00010409,-0.00004671,0.00016554,0.00000653,0.00050186,0.000 09353,0.00018825,0.00007734,0.00000936,-0.09223715,-0.13810417,-0.0871 1599,0.09936111,0.14858303,0.00339138,-0.00114103,-0.00137831,-0.00076 751,-0.00084994,-0.00018858,0.00016554,0.00010867,0.00022702,-0.000104 09,-0.00016371,0.00010805,-0.00172135,-0.00086126,0.00037925,0.0001637 1,0.00030308,0.00022702,0.00081735,0.00000653,-0.00014987,-0.00001478, -0.00000936,-0.00020247,-0.09223715,-0.08711599,-0.13810417,0.09936111 ,0.10062655,0.14858303,0.00025844,-0.00085594,-0.00115035,-0.00004671, 0.00010409,-0.00016554,0.00007734,0.00018825,-0.00000936,0.00050186,0. 00000653,-0.00009353,-0.00137831,0.00339138,0.00114103,-0.00018858,-0. 00076751,0.00084994,0.00022702,0.00016554,-0.00010867,0.00010805,-0.00 010409,0.00016371,-0.13810417,-0.09223715,0.08711599,-0.00860003,-0.00 986188,0.01071612,0.14858303,0.00114470,0.00126004,-0.00002255,0.00008 924,0.00010805,0.00010867,-0.00018825,-0.00017474,0.00001478,0.0000935 3,-0.00014987,-0.00032529,0.00203061,-0.00287604,-0.00203061,0.0007675 1,0.00123661,-0.00076751,0.00030308,-0.00004671,0.00008924,-0.00008924 ,-0.00004671,-0.00030308,-0.10106927,-0.15582460,0.10106927,-0.0077146 3,-0.00860003,0.01119408,0.09936111,0.16243632,0.00086126,0.00172135,0 .00037925,-0.00030308,-0.00016371,0.00022702,0.00000936,0.00001478,-0. 00020247,-0.00000653,-0.00081735,-0.00014987,0.00114103,-0.00339138,-0 .00137831,0.00084994,0.00076751,-0.00018858,0.00016371,0.00010409,0.00 010805,-0.00010867,-0.00016554,0.00022702,0.08711599,0.09223715,-0.138 10417,-0.01119408,-0.01071612,0.01344629,-0.10062655,-0.09936111,0.148 58303,0.00025844,-0.00115035,-0.00085594,-0.00004671,-0.00016554,0.000 10409,0.00050186,-0.00009353,0.00000653,0.00007734,-0.00000936,0.00018 825,0.00037925,0.00086126,-0.00172135,0.00022702,-0.00030308,0.0001637 1,-0.00020247,0.00000936,-0.00001478,-0.00014987,-0.00000653,0.0008173 5,-0.13810417,0.08711599,-0.09223715,-0.00860003,0.01071612,-0.0098618 8,0.01344629,-0.01119408,0.01071612,0.14858303,0.00086126,0.00037925,0 .00172135,-0.00030308,0.00022702,-0.00016371,-0.00000653,-0.00014987,- 0.00081735,0.00000936,-0.00020247,0.00001478,-0.00115035,0.00025844,0. 00085594,-0.00016554,-0.00004671,-0.00010409,-0.00000936,0.00007734,-0 .00018825,-0.00009353,0.00050186,-0.00000653,0.08711599,-0.13810417,0. 09223715,-0.01119408,0.01344629,-0.01071612,0.01071612,-0.00860003,0.0 0986188,-0.10062655,0.14858303,0.00114470,-0.00002255,0.00126004,0.000 08924,0.00010867,0.00010805,0.00009353,-0.00032529,-0.00014987,-0.0001 8825,0.00001478,-0.00017474,0.00002255,-0.00114470,0.00126004,-0.00010 867,-0.00008924,0.00010805,-0.00001478,0.00018825,-0.00017474,0.000325 29,-0.00009353,-0.00014987,-0.10106927,0.10106927,-0.15582460,-0.00771 463,0.01119408,-0.00860003,-0.01119408,0.00771463,-0.00860003,0.099361 11,-0.09936111,0.16243632,-0.01825373,0.00875121,-0.01944753,0.0012600 4,0.00085594,0.00172135,-0.00137831,-0.00203061,-0.00114103,0.00037925 ,0.00115035,-0.00002255,0.01500588,-0.00875121,0.00875121,0.00025844,- 0.00114470,0.00086126,0.00025844,-0.00086126,0.00114470,-0.00287604,-0 .00339138,0.00339138,-0.01825373,0.01944753,-0.00875121,0.00126004,-0. 00172135,-0.00085594,0.00037925,0.00002255,-0.00115035,-0.00137831,0.0 0114103,0.00203061,0.56568635,-0.00875121,0.01500588,-0.00875121,-0.00 114470,0.00025844,-0.00086126,-0.00339138,-0.00287604,-0.00339138,-0.0 0086126,0.00025844,-0.00114470,0.00875121,-0.01825373,0.01944753,0.000 85594,0.00126004,-0.00172135,0.00115035,0.00037925,0.00002255,-0.00203 061,-0.00137831,0.00114103,0.01944753,-0.01825373,0.00875121,0.0000225 5,0.00037925,0.00115035,-0.00172135,0.00126004,0.00085594,0.00114103,- 0.00137831,-0.00203061,0.07354570,0.56568635,-0.01944753,0.00875121,-0 .01825373,-0.00002255,0.00115035,0.00037925,-0.00114103,-0.00203061,-0 .00137831,0.00172135,0.00085594,0.00126004,-0.00875121,0.01944753,-0.0 1825373,-0.00115035,0.00002255,0.00037925,-0.00085594,-0.00172135,0.00 126004,0.00203061,0.00114103,-0.00137831,0.00875121,-0.00875121,0.0150 0588,0.00114470,-0.00086126,0.00025844,0.00086126,-0.00114470,0.000258 44,0.00339138,-0.00339138,-0.00287604,-0.07354570,0.07354569,0.5656863 5,0.00126004,0.00114470,-0.00002255,-0.00017474,-0.00018825,0.00001478 ,0.00010805,0.00008924,0.00010867,-0.00014987,0.00009353,-0.00032529,- 0.00287604,0.00203061,-0.00203061,-0.00004671,-0.00008924,-0.00030308, -0.00004671,0.00030308,0.00008924,0.00123661,0.00076751,-0.00076751,0. 00126004,0.00002255,-0.00114470,-0.00017474,-0.00001478,0.00018825,-0. 00014987,0.00032529,-0.00009353,0.00010805,-0.00010867,-0.00008924,-0. 15582460,-0.10106927,0.10106927,0.16243632,-0.00085594,0.00025844,-0.0 0115035,0.00018825,0.00007734,-0.00000936,0.00010409,-0.00004671,-0.00 016554,0.00000653,0.00050186,-0.00009353,0.00339138,-0.00137831,0.0011 4103,-0.00010409,0.00010805,0.00016371,0.00016554,0.00022702,-0.000108 67,-0.00076751,-0.00018858,0.00084994,-0.00172135,0.00037925,0.0008612 6,-0.00001478,-0.00020247,0.00000936,0.00081735,-0.00014987,-0.0000065 3,0.00016371,0.00022702,-0.00030308,-0.09223715,-0.13810417,0.08711599 ,0.09936111,0.14858303,0.00172135,0.00086126,0.00037925,0.00001478,0.0 0000936,-0.00020247,-0.00016371,-0.00030308,0.00022702,-0.00081735,-0. 00000653,-0.00014987,-0.00339138,0.00114103,-0.00137831,-0.00016554,-0 .00010867,0.00022702,0.00010409,0.00016371,0.00010805,0.00076751,0.000 84994,-0.00018858,0.00085594,-0.00115035,0.00025844,-0.00018825,-0.000 00936,0.00007734,-0.00000653,-0.00009353,0.00050186,-0.00010409,-0.000 16554,-0.00004671,0.09223715,0.08711599,-0.13810417,-0.09936111,-0.100 62655,0.14858303,-0.00137831,0.00339138,-0.00114103,0.00010805,-0.0001 0409,-0.00016371,-0.00018858,-0.00076751,-0.00084994,0.00022702,0.0001 6554,0.00010867,0.00025844,-0.00085594,0.00115035,0.00007734,0.0001882 5,0.00000936,0.00050186,0.00000653,0.00009353,-0.00004671,0.00010409,0 .00016554,0.00037925,-0.00172135,-0.00086126,-0.00014987,0.00081735,0. 00000653,-0.00020247,-0.00001478,-0.00000936,0.00022702,0.00016371,0.0 0030308,-0.13810417,-0.09223715,-0.08711599,-0.00860003,-0.00986188,-0 .01071612,0.14858303,0.00203061,-0.00287604,0.00203061,-0.00008924,-0. 00004671,0.00030308,0.00076751,0.00123661,0.00076751,0.00030308,-0.000 04671,-0.00008924,0.00114470,0.00126004,0.00002255,-0.00018825,-0.0001 7474,-0.00001478,0.00009353,-0.00014987,0.00032529,0.00008924,0.000108 05,-0.00010867,0.00002255,0.00126004,0.00114470,0.00032529,-0.00014987 ,0.00009353,-0.00001478,-0.00017474,-0.00018825,-0.00010867,0.00010805 ,0.00008924,-0.10106927,-0.15582460,-0.10106927,-0.00771463,-0.0086000 3,-0.01119408,0.09936111,0.16243632,-0.00114103,0.00339138,-0.00137831 ,0.00010867,0.00016554,0.00022702,-0.00084994,-0.00076751,-0.00018858, -0.00016371,-0.00010409,0.00010805,-0.00086126,-0.00172135,0.00037925, -0.00000936,-0.00001478,-0.00020247,0.00000653,0.00081735,-0.00014987, 0.00030308,0.00016371,0.00022702,0.00115035,-0.00085594,0.00025844,0.0 0009353,0.00000653,0.00050186,0.00000936,0.00018825,0.00007734,0.00016 554,0.00010409,-0.00004671,-0.08711599,-0.09223715,-0.13810417,0.01119 408,0.01071612,0.01344629,0.10062655,0.09936111,0.14858303,0.00037925, 0.00086126,0.00172135,-0.00014987,-0.00000653,-0.00081735,0.00022702,- 0.00030308,-0.00016371,-0.00020247,0.00000936,0.00001478,0.00025844,-0 .00115035,0.00085594,0.00050186,-0.00009353,-0.00000653,0.00007734,-0. 00000936,-0.00018825,-0.00004671,-0.00016554,-0.00010409,-0.00137831,0 .00114103,-0.00339138,0.00010805,0.00016371,0.00010409,0.00022702,-0.0 0010867,-0.00016554,-0.00018858,0.00084994,0.00076751,-0.13810417,0.08 711599,0.09223715,-0.00860003,0.01071612,0.00986188,0.01344629,-0.0111 9408,-0.01071612,0.14858303,-0.00115035,0.00025844,-0.00085594,-0.0000 9353,0.00050186,0.00000653,-0.00016554,-0.00004671,0.00010409,-0.00000 936,0.00007734,0.00018825,0.00086126,0.00037925,-0.00172135,-0.0000065 3,-0.00014987,0.00081735,0.00000936,-0.00020247,-0.00001478,-0.0003030 8,0.00022702,0.00016371,0.00114103,-0.00137831,0.00339138,-0.00010867, 0.00022702,0.00016554,0.00016371,0.00010805,-0.00010409,0.00084994,-0. 00018858,-0.00076751,0.08711599,-0.13810417,-0.09223715,-0.01119408,0. 01344629,0.01071612,0.01071612,-0.00860003,-0.00986188,-0.10062655,0.1 4858303,-0.00002255,0.00114470,0.00126004,-0.00032529,0.00009353,-0.00 014987,0.00010867,0.00008924,0.00010805,0.00001478,-0.00018825,-0.0001 7474,-0.00114470,0.00002255,0.00126004,-0.00009353,0.00032529,-0.00014 987,0.00018825,-0.00001478,-0.00017474,-0.00008924,-0.00010867,0.00010 805,-0.00203061,0.00203061,-0.00287604,0.00008924,0.00030308,-0.000046 71,-0.00030308,-0.00008924,-0.00004671,-0.00076751,0.00076751,0.001236 61,0.10106927,-0.10106927,-0.15582460,0.00771463,-0.01119408,-0.008600 03,0.01119408,-0.00771463,-0.00860003,-0.09936111,0.09936111,0.1624363 2,-0.11031466,-0.01917663,-0.01917663,0.01023423,0.00935139,0.00935139 ,-0.01513816,-0.01624129,-0.01280030,-0.01513816,-0.01280030,-0.016241 29,-0.11031466,-0.01917663,0.01917663,-0.01513816,-0.01624129,0.012800 30,-0.01513816,-0.01280030,0.01624129,0.01023423,0.00935139,-0.0093513 9,-0.11031466,0.01917663,0.01917663,0.01023423,-0.00935139,-0.00935139 ,-0.01513816,0.01624129,0.01280030,-0.01513816,0.01280030,0.01624129,- 0.11031466,0.01917663,-0.01917663,0.01023423,-0.00935139,0.00935139,-0 .01513816,0.01624129,-0.01280030,-0.01513816,0.01280030,-0.01624129,0. 52142700,-0.01917663,-0.11031466,-0.01917663,-0.01624129,-0.01513816,- 0.01280030,0.00935139,0.01023423,0.00935139,-0.01280030,-0.01513816,-0 .01624129,-0.01917663,-0.11031466,0.01917663,0.00935139,0.01023423,-0. 00935139,-0.01280030,-0.01513816,0.01624129,-0.01624129,-0.01513816,0. 01280030,0.01917663,-0.11031466,-0.01917663,0.01624129,-0.01513816,-0. 01280030,-0.00935139,0.01023423,0.00935139,0.01280030,-0.01513816,-0.0 1624129,0.01917663,-0.11031466,0.01917663,0.01624129,-0.01513816,0.012 80030,-0.00935139,0.01023423,-0.00935139,0.01280030,-0.01513816,0.0162 4129,0.,0.52142700,-0.01917663,-0.01917663,-0.11031466,-0.01624129,-0. 01280030,-0.01513816,-0.01280030,-0.01624129,-0.01513816,0.00935139,0. 00935139,0.01023423,0.01917663,0.01917663,-0.11031466,0.01280030,0.016 24129,-0.01513816,-0.00935139,-0.00935139,0.01023423,0.01624129,0.0128 0030,-0.01513816,0.01917663,-0.01917663,-0.11031466,0.01624129,-0.0128 0030,-0.01513816,0.01280030,-0.01624129,-0.01513816,-0.00935139,0.0093 5139,0.01023423,-0.01917663,0.01917663,-0.11031466,-0.01624129,0.01280 030,-0.01513816,-0.01280030,0.01624129,-0.01513816,0.00935139,-0.00935 139,0.01023423,0.,0.,0.52142700||0.00002023,0.00002023,0.00002023,-0.0 0007216,-0.00000258,-0.00000258,-0.00000258,-0.00007216,-0.00000258,-0 .00000258,-0.00000258,-0.00007216,-0.00002023,-0.00002023,0.00002023,0 .00000258,0.00007216,-0.00000258,0.00000258,0.00000258,-0.00007216,0.0 0007216,0.00000258,-0.00000258,0.00002023,-0.00002023,-0.00002023,-0.0 0007216,0.00000258,0.00000258,-0.00000258,0.00007216,0.00000258,-0.000 00258,0.00000258,0.00007216,-0.00002023,0.00002023,-0.00002023,0.00007 216,-0.00000258,0.00000258,0.00000258,-0.00007216,0.00000258,0.0000025 8,-0.00000258,0.00007216,0.,0.,0.|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:34:28 2019.