Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7076. 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 03-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ns3516\Desktop\3rdyearlab\NS_benzene_opt_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # freq b3lyp/6-31g(d,p) scrf 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=1,70=2201,71=2,72=1,74=-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; ------------------------- benzene frequency and MOs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.4065 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56168 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00002 H -1.81312 1.69536 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396312 0.000000 5 C 2.418283 2.792353 2.418264 1.396085 0.000000 6 C 1.396112 2.418270 2.792395 2.418294 1.396287 7 H 1.086063 2.155336 3.402422 3.878488 3.402504 8 H 2.155284 1.086072 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878482 3.402370 2.155283 1.086057 2.155300 11 H 3.402399 3.878419 3.402493 2.155235 1.086066 12 H 2.155274 3.402504 3.878460 3.402405 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155262 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086064 2.482357 4.299385 4.964517 4.299438 11 12 11 H 0.000000 12 H 2.482150 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335934 0.405822 -0.000004 2 6 0 -0.316399 1.359854 -0.000067 3 6 0 1.019404 0.954034 0.000055 4 6 0 1.335899 -0.405935 -0.000008 5 6 0 0.316513 -1.359825 -0.000061 6 6 0 -1.019483 -0.953952 0.000057 7 1 0 -2.375071 0.721618 0.000065 8 1 0 -0.562706 2.417629 -0.000078 9 1 0 1.812495 1.696009 0.000148 10 1 0 2.375110 -0.721467 -0.000009 11 1 0 0.562571 -2.417651 -0.000015 12 1 0 -1.812397 -1.696127 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908677 5.6907073 2.8453938 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654267493 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.335934 0.405822 -0.000004 2 C 2 1.9255 1.100 -0.316399 1.359854 -0.000067 3 C 3 1.9255 1.100 1.019404 0.954034 0.000055 4 C 4 1.9255 1.100 1.335899 -0.405935 -0.000008 5 C 5 1.9255 1.100 0.316513 -1.359825 -0.000061 6 C 6 1.9255 1.100 -1.019483 -0.953952 0.000057 7 H 7 1.4430 1.100 -2.375071 0.721618 0.000065 8 H 8 1.4430 1.100 -0.562706 2.417629 -0.000078 9 H 9 1.4430 1.100 1.812495 1.696009 0.000148 10 H 10 1.4430 1.100 2.375110 -0.721467 -0.000009 11 H 11 1.4430 1.100 0.562571 -2.417651 -0.000015 12 H 12 1.4430 1.100 -1.812397 -1.696127 0.000059 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=30721301. 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. Inv3: Mode=1 IEnd= 3551232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 967 125. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-13 for 942 878. Error on total polarization charges = 0.00763 SCF Done: E(RB3LYP) = -232.260755852 A.U. after 10 cycles NFock= 10 Conv=0.21D-09 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10781700D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 canonical form, NReq=30483811. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.63D+01 5.67D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.11D+01 9.42D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 7.16D-02 8.72D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.03D-04 2.07D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.05D-08 5.55D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.04D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 9.14D-15 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 207 with 39 vectors. Isotropic polarizability for W= 0.000000 72.05 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19022 -10.18995 -10.18995 -10.18940 -10.18939 Alpha occ. eigenvalues -- -10.18913 -0.85024 -0.74277 -0.74276 -0.59927 Alpha occ. eigenvalues -- -0.59927 -0.51931 -0.45865 -0.44099 -0.41785 Alpha occ. eigenvalues -- -0.41785 -0.36498 -0.34076 -0.34074 -0.25142 Alpha occ. eigenvalues -- -0.25141 Alpha virt. eigenvalues -- -0.00137 -0.00137 0.09391 0.14852 0.14853 Alpha virt. eigenvalues -- 0.15840 0.18488 0.18488 0.19495 0.30045 Alpha virt. eigenvalues -- 0.30046 0.31747 0.31749 0.46621 0.51990 Alpha virt. eigenvalues -- 0.54579 0.54684 0.56076 0.58889 0.59545 Alpha virt. eigenvalues -- 0.59549 0.59903 0.59904 0.62107 0.62109 Alpha virt. eigenvalues -- 0.66238 0.66240 0.73881 0.82120 0.82120 Alpha virt. eigenvalues -- 0.82674 0.84559 0.84560 0.92460 0.93474 Alpha virt. eigenvalues -- 0.93476 0.95852 1.07536 1.07537 1.12588 Alpha virt. eigenvalues -- 1.12595 1.19930 1.25839 1.29783 1.40405 Alpha virt. eigenvalues -- 1.40406 1.42558 1.42560 1.42807 1.42808 Alpha virt. eigenvalues -- 1.74708 1.75571 1.81261 1.87849 1.92229 Alpha virt. eigenvalues -- 1.92230 1.96712 1.96712 1.97537 1.97538 Alpha virt. eigenvalues -- 2.02175 2.07105 2.07107 2.29363 2.29365 Alpha virt. eigenvalues -- 2.35615 2.35619 2.36672 2.41160 2.41431 Alpha virt. eigenvalues -- 2.41434 2.44210 2.44212 2.49249 2.49251 Alpha virt. eigenvalues -- 2.52471 2.59345 2.59925 2.59926 2.65489 Alpha virt. eigenvalues -- 2.77051 2.81019 2.81023 3.04829 3.04832 Alpha virt. eigenvalues -- 3.18988 3.23556 3.24848 3.24849 3.39388 Alpha virt. eigenvalues -- 3.50866 3.50868 3.95145 4.12718 4.15851 Alpha virt. eigenvalues -- 4.15853 4.43622 4.43623 4.82841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19022 -10.18995 -10.18995 -10.18940 -10.18939 1 1 C 1S 0.40775 -0.55646 0.13846 0.55465 -0.14370 2 2S 0.01988 -0.02759 0.00686 0.02791 -0.00723 3 2PX -0.00012 -0.00004 -0.00008 0.00017 -0.00011 4 2PY 0.00004 -0.00006 -0.00028 -0.00011 -0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00258 0.00565 -0.00142 -0.01122 0.00292 7 3PX 0.00032 0.00055 0.00030 -0.00234 0.00105 8 3PY -0.00010 0.00021 0.00142 0.00110 0.00117 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00395 0.00529 -0.00134 -0.00495 0.00121 11 4YY -0.00404 0.00538 -0.00131 -0.00484 0.00132 12 4ZZ -0.00409 0.00540 -0.00134 -0.00526 0.00136 13 4XY -0.00004 0.00002 -0.00005 0.00000 -0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.40449 -0.15611 0.55034 -0.15374 0.55336 17 2S 0.01971 -0.00774 0.02728 -0.00774 0.02785 18 2PX -0.00003 -0.00028 -0.00008 0.00021 0.00010 19 2PY 0.00012 -0.00006 -0.00004 0.00010 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00252 0.00154 -0.00552 0.00311 -0.01115 22 3PX 0.00007 0.00142 0.00031 -0.00123 -0.00096 23 3PY -0.00034 0.00022 0.00051 -0.00102 0.00238 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00402 0.00149 -0.00533 0.00140 -0.00484 26 4YY -0.00392 0.00150 -0.00523 0.00132 -0.00494 27 4ZZ -0.00406 0.00152 -0.00535 0.00146 -0.00525 28 4XY -0.00003 0.00005 -0.00001 -0.00012 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40435 0.39759 0.41286 -0.40229 -0.40837 32 2S 0.01971 0.01971 0.02047 -0.02024 -0.02055 33 2PX 0.00009 -0.00016 0.00013 -0.00001 0.00022 34 2PY 0.00009 0.00015 -0.00016 0.00022 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00253 -0.00397 -0.00419 0.00807 0.00824 37 3PX -0.00025 0.00095 -0.00046 -0.00061 -0.00208 38 3PY -0.00024 -0.00058 0.00099 -0.00201 -0.00052 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00396 -0.00378 -0.00398 0.00364 0.00352 41 4YY -0.00397 -0.00385 -0.00393 0.00347 0.00369 42 4ZZ -0.00405 -0.00386 -0.00401 0.00381 0.00387 43 4XY 0.00006 0.00004 0.00004 0.00003 0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.40524 0.55752 -0.13938 0.55326 -0.14411 47 2S 0.01975 0.02764 -0.00691 0.02784 -0.00725 48 2PX 0.00012 -0.00004 -0.00008 -0.00017 0.00011 49 2PY -0.00004 -0.00006 -0.00028 0.00011 0.00020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00256 -0.00564 0.00144 -0.01113 0.00290 52 3PX -0.00032 0.00054 0.00030 0.00231 -0.00105 53 3PY 0.00010 0.00021 0.00142 -0.00109 -0.00118 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00393 -0.00530 0.00135 -0.00494 0.00122 56 4YY -0.00402 -0.00539 0.00132 -0.00483 0.00133 57 4ZZ -0.00406 -0.00542 0.00135 -0.00524 0.00137 58 4XY -0.00004 -0.00002 0.00005 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40315 0.15914 -0.54964 -0.15207 0.55363 62 2S 0.01965 0.00789 -0.02724 -0.00765 0.02786 63 2PX 0.00003 -0.00028 -0.00008 -0.00021 -0.00010 64 2PY -0.00012 -0.00006 -0.00004 -0.00010 0.00018 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00250 -0.00157 0.00550 0.00303 -0.01114 67 3PX -0.00008 0.00142 0.00031 0.00124 0.00095 68 3PY 0.00034 0.00022 0.00050 0.00098 -0.00237 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00400 -0.00152 0.00532 0.00138 -0.00484 71 4YY -0.00390 -0.00153 0.00523 0.00130 -0.00494 72 4ZZ -0.00404 -0.00155 0.00534 0.00144 -0.00525 73 4XY -0.00003 -0.00005 0.00001 -0.00012 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.40582 -0.39626 -0.41382 -0.40460 -0.40637 77 2S 0.01978 -0.01964 -0.02051 -0.02036 -0.02045 78 2PX -0.00009 -0.00016 0.00013 0.00001 -0.00022 79 2PY -0.00009 0.00015 -0.00016 -0.00022 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00255 0.00397 0.00420 0.00817 0.00820 82 3PX 0.00025 0.00095 -0.00045 0.00064 0.00207 83 3PY 0.00024 -0.00058 0.00099 0.00204 0.00052 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00397 0.00377 0.00399 0.00366 0.00351 86 4YY -0.00398 0.00383 0.00394 0.00349 0.00367 87 4ZZ -0.00407 0.00385 0.00402 0.00384 0.00385 88 4XY 0.00006 -0.00004 -0.00004 0.00003 0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00020 0.00028 -0.00007 -0.00029 0.00008 92 2S 0.00089 -0.00081 0.00020 0.00046 -0.00012 93 3PX -0.00003 0.00010 -0.00002 -0.00019 0.00004 94 3PY 0.00001 -0.00003 0.00002 0.00005 -0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00020 0.00008 -0.00028 0.00008 -0.00029 97 2S 0.00088 -0.00023 0.00080 -0.00013 0.00047 98 3PX -0.00001 0.00002 -0.00002 0.00004 -0.00004 99 3PY 0.00003 -0.00002 0.00010 -0.00004 0.00019 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00020 -0.00020 -0.00021 0.00021 0.00021 102 2S 0.00088 0.00058 0.00060 -0.00034 -0.00034 103 3PX 0.00002 0.00006 0.00005 -0.00012 -0.00009 104 3PY 0.00002 0.00004 0.00006 -0.00008 -0.00011 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00020 -0.00028 0.00007 -0.00029 0.00008 107 2S 0.00088 0.00081 -0.00020 0.00047 -0.00012 108 3PX 0.00003 0.00010 -0.00002 0.00018 -0.00004 109 3PY -0.00001 -0.00003 0.00002 -0.00005 0.00004 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00020 -0.00008 0.00028 0.00008 -0.00029 112 2S 0.00088 0.00024 -0.00080 -0.00013 0.00047 113 3PX 0.00001 0.00002 -0.00002 -0.00004 0.00004 114 3PY -0.00003 -0.00003 0.00010 0.00004 -0.00019 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00020 0.00020 0.00021 0.00021 0.00021 117 2S 0.00089 -0.00058 -0.00060 -0.00034 -0.00034 118 3PX -0.00002 0.00006 0.00005 0.00012 0.00009 119 3PY -0.00002 0.00004 0.00006 0.00008 0.00011 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18913 -0.85024 -0.74277 -0.74276 -0.59927 1 1 C 1S 0.40294 -0.09416 -0.09964 0.08556 -0.10288 2 2S 0.02086 0.17955 0.19570 -0.16804 0.21193 3 2PX 0.00022 0.06012 -0.00321 -0.04139 -0.05967 4 2PY -0.00007 -0.01828 -0.07753 -0.07876 0.03165 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02012 0.11237 0.14780 -0.12694 0.17099 7 3PX -0.00811 0.00858 -0.00505 -0.00135 -0.04187 8 3PY 0.00246 -0.00261 -0.00855 -0.01132 0.01609 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00336 0.00033 -0.00649 -0.00156 -0.00319 11 4YY -0.00330 0.00275 0.00493 0.00290 -0.00723 12 4ZZ -0.00361 -0.01062 -0.00979 0.00840 -0.00817 13 4XY 0.00002 0.00094 -0.00440 -0.00853 -0.00081 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.40621 -0.09416 0.02432 0.12906 0.04583 17 2S -0.02103 0.17955 -0.04776 -0.25349 -0.09441 18 2PX -0.00005 0.01426 -0.11139 0.01501 -0.17321 19 2PY 0.00022 -0.06120 -0.02104 0.02938 -0.07060 20 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 21 3S 0.02016 0.11236 -0.03605 -0.19148 -0.07617 22 3PX 0.00193 0.00203 -0.01404 0.00336 -0.04023 23 3PY -0.00825 -0.00873 -0.00387 -0.00232 -0.02982 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00333 0.00285 -0.00461 -0.00125 -0.00027 26 4YY 0.00339 0.00023 0.00499 0.00327 0.00492 27 4ZZ 0.00364 -0.01062 0.00239 0.01267 0.00364 28 4XY -0.00002 0.00074 0.00958 -0.00360 0.00850 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.40631 -0.09416 0.12392 0.04351 0.05702 32 2S 0.02103 0.17955 -0.24337 -0.08546 -0.11747 33 2PX -0.00017 -0.04589 -0.00837 0.08052 0.09056 34 2PY -0.00016 -0.04292 0.04437 -0.07360 -0.15051 35 2PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 36 3S -0.02018 0.11242 -0.18387 -0.06456 -0.09479 37 3PX 0.00620 -0.00657 -0.00545 0.00879 0.01109 38 3PY 0.00579 -0.00615 0.00162 -0.01090 -0.04813 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00336 0.00144 0.00440 -0.00875 -0.00438 41 4YY -0.00336 0.00163 -0.00246 0.00943 0.01016 42 4ZZ -0.00364 -0.01062 0.01217 0.00427 0.00453 43 4XY -0.00004 -0.00168 0.00352 0.00203 -0.00077 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.40544 -0.09416 0.09961 -0.08559 -0.10288 47 2S -0.02099 0.17955 -0.19564 0.16811 0.21193 48 2PX 0.00022 -0.06013 -0.00321 -0.04142 0.05968 49 2PY -0.00007 0.01825 -0.07747 -0.07881 -0.03162 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.02017 0.11237 -0.14777 0.12697 0.17099 52 3PX -0.00812 -0.00858 -0.00503 -0.00133 0.04188 53 3PY 0.00246 0.00261 -0.00856 -0.01132 -0.01605 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00338 0.00033 0.00649 0.00156 -0.00319 56 4YY 0.00332 0.00275 -0.00493 -0.00290 -0.00723 57 4ZZ 0.00363 -0.01062 0.00978 -0.00840 -0.00817 58 4XY -0.00002 0.00094 0.00439 0.00854 -0.00081 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.40759 -0.09416 -0.02428 -0.12907 0.04585 62 2S 0.02110 0.17955 0.04768 0.25350 -0.09446 63 2PX -0.00005 -0.01422 -0.11137 0.01509 0.17322 64 2PY 0.00022 0.06120 -0.02105 0.02940 0.07065 65 2PZ 0.00000 0.00001 0.00000 0.00001 -0.00001 66 3S -0.02019 0.11237 0.03601 0.19149 -0.07619 67 3PX 0.00192 -0.00203 -0.01404 0.00336 0.04025 68 3PY -0.00826 0.00873 -0.00384 -0.00232 0.02984 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00334 0.00285 0.00461 0.00125 -0.00027 71 4YY -0.00341 0.00023 -0.00499 -0.00327 0.00492 72 4ZZ -0.00366 -0.01062 -0.00238 -0.01268 0.00364 73 4XY 0.00002 0.00074 -0.00958 0.00360 0.00850 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.40486 -0.09416 -0.12393 -0.04347 0.05704 77 2S -0.02096 0.17955 0.24340 0.08538 -0.11751 78 2PX -0.00017 0.04587 -0.00843 0.08049 -0.09055 79 2PY -0.00015 0.04295 0.04443 -0.07359 0.15055 80 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 81 3S 0.02015 0.11241 0.18389 0.06451 -0.09481 82 3PX 0.00619 0.00657 -0.00546 0.00881 -0.01110 83 3PY 0.00579 0.00615 0.00161 -0.01088 0.04816 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00335 0.00144 -0.00440 0.00875 -0.00438 86 4YY 0.00335 0.00164 0.00247 -0.00943 0.01016 87 4ZZ 0.00363 -0.01062 -0.01217 -0.00427 0.00453 88 4XY 0.00004 -0.00168 -0.00352 -0.00202 -0.00077 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00037 0.03626 0.06026 -0.05175 0.11488 92 2S -0.00104 0.00635 0.01515 -0.01302 0.04491 93 3PX -0.00015 0.00419 0.00560 -0.00533 0.00847 94 3PY 0.00004 -0.00127 -0.00263 0.00054 -0.00236 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00038 0.03626 -0.01470 -0.07806 -0.05115 97 2S 0.00104 0.00635 -0.00369 -0.01963 -0.01999 98 3PX 0.00003 0.00099 -0.00165 -0.00155 -0.00377 99 3PY -0.00015 -0.00427 0.00115 0.00779 0.00314 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00038 0.03626 -0.07495 -0.02631 -0.06365 102 2S -0.00104 0.00636 -0.01886 -0.00661 -0.02488 103 3PX 0.00011 -0.00320 0.00526 0.00283 0.00543 104 3PY 0.00011 -0.00299 0.00554 0.00089 0.00132 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00038 0.03626 -0.06026 0.05176 0.11488 107 2S 0.00104 0.00635 -0.01516 0.01301 0.04491 108 3PX -0.00015 -0.00419 0.00560 -0.00534 -0.00847 109 3PY 0.00004 0.00127 -0.00263 0.00054 0.00236 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00038 0.03626 0.01469 0.07806 -0.05121 112 2S -0.00104 0.00635 0.00370 0.01963 -0.02002 113 3PX 0.00004 -0.00099 -0.00165 -0.00155 0.00377 114 3PY -0.00015 0.00427 0.00115 0.00779 -0.00315 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00038 0.03626 0.07496 0.02630 -0.06371 117 2S 0.00104 0.00636 0.01885 0.00662 -0.02491 118 3PX 0.00011 0.00320 0.00525 0.00283 -0.00544 119 3PY 0.00011 0.00300 0.00554 0.00089 -0.00132 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.59927 -0.51931 -0.45865 -0.44099 -0.41785 1 1 C 1S 0.00645 0.00927 0.05954 0.00001 -0.02043 2 2S -0.01328 -0.01960 -0.12333 -0.00003 0.04746 3 2PX 0.06380 0.18871 0.12631 -0.08009 0.25320 4 2PY 0.19573 -0.05738 -0.03833 -0.26335 -0.11544 5 2PZ -0.00001 -0.00001 -0.00001 0.00002 -0.00001 6 3S -0.01072 -0.03130 -0.16034 -0.00006 0.08640 7 3PX 0.01757 0.06501 0.03552 -0.02644 0.08461 8 3PY 0.04818 -0.01975 -0.01076 -0.08694 -0.01539 9 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 10 4XX 0.00503 0.00238 -0.00581 -0.00219 -0.00934 11 4YY -0.00437 -0.00309 0.01355 0.00219 0.00467 12 4ZZ 0.00051 0.00011 0.00432 0.00000 -0.00058 13 4XY 0.00837 -0.00212 0.00749 -0.00377 -0.00157 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.09233 0.00929 -0.05955 -0.00002 -0.00181 17 2S 0.19020 -0.01963 0.12335 0.00004 0.00420 18 2PX -0.10283 0.04473 -0.02997 0.26813 -0.07738 19 2PY 0.03714 -0.19211 0.12846 0.06244 -0.04295 20 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00000 21 3S 0.15344 -0.03136 0.16036 0.00003 0.00767 22 3PX -0.03134 0.01541 -0.00841 0.08846 0.02416 23 3PY 0.03393 -0.06616 0.03612 0.02061 -0.00213 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 4XX -0.00804 -0.00331 -0.01432 0.00174 -0.00495 26 4YY -0.00131 0.00261 0.00658 -0.00174 0.00455 27 4ZZ -0.00733 0.00011 -0.00432 0.00000 -0.00005 28 4XY 0.00304 -0.00168 -0.00594 -0.00408 0.01231 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.08587 0.00928 0.05954 0.00000 0.01863 32 2S -0.17689 -0.01961 -0.12334 0.00000 -0.04325 33 2PX -0.11839 -0.14403 -0.09635 -0.18815 0.15037 34 2PY 0.04551 -0.13477 -0.09018 0.20092 0.20720 35 2PZ -0.00001 -0.00001 -0.00002 -0.00001 0.00003 36 3S -0.14271 -0.03128 -0.16035 0.00002 -0.07880 37 3PX -0.04668 -0.04963 -0.02708 -0.06210 0.06581 38 3PY -0.00477 -0.04644 -0.02537 0.06632 0.04367 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 40 4XX 0.00902 -0.00014 0.00310 0.00392 0.00906 41 4YY -0.00032 -0.00057 0.00464 -0.00392 -0.00481 42 4ZZ 0.00682 0.00011 0.00432 0.00000 0.00053 43 4XY -0.00235 0.00380 -0.01342 -0.00031 0.00481 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00647 0.00927 -0.05954 -0.00003 0.02044 47 2S -0.01333 -0.01960 0.12333 0.00005 -0.04746 48 2PX -0.06386 -0.18873 0.12633 -0.08004 0.25316 49 2PY -0.19572 0.05732 -0.03829 -0.26336 -0.11528 50 2PZ -0.00001 0.00000 -0.00001 -0.00002 0.00000 51 3S -0.01075 -0.03129 0.16034 0.00005 -0.08644 52 3PX -0.01758 -0.06502 0.03552 -0.02641 0.08462 53 3PY -0.04818 0.01973 -0.01077 -0.08695 -0.01536 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00503 0.00238 0.00581 0.00218 0.00934 56 4YY -0.00437 -0.00309 -0.01355 -0.00219 -0.00467 57 4ZZ 0.00051 0.00011 -0.00432 0.00000 0.00058 58 4XY 0.00838 -0.00212 -0.00748 0.00377 0.00157 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.09232 0.00929 0.05955 0.00001 0.00180 62 2S 0.19018 -0.01963 -0.12335 -0.00002 -0.00418 63 2PX 0.10280 -0.04467 -0.02994 0.26814 -0.07734 64 2PY -0.03713 0.19213 0.12846 0.06238 -0.04315 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S 0.15342 -0.03136 -0.16035 -0.00004 -0.00758 67 3PX 0.03130 -0.01539 -0.00843 0.08846 0.02416 68 3PY -0.03393 0.06616 0.03612 0.02058 -0.00213 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00804 -0.00331 0.01432 -0.00173 0.00495 71 4YY -0.00131 0.00261 -0.00658 0.00173 -0.00454 72 4ZZ -0.00733 0.00011 0.00432 0.00000 0.00005 73 4XY 0.00304 -0.00168 0.00594 0.00408 -0.01231 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.08586 0.00928 -0.05954 -0.00001 -0.01862 77 2S -0.17686 -0.01962 0.12334 0.00002 0.04324 78 2PX 0.11835 0.14398 -0.09632 -0.18819 0.15037 79 2PY -0.04550 0.13481 -0.09021 0.20088 0.20737 80 2PZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 81 3S -0.14270 -0.03128 0.16035 -0.00002 0.07874 82 3PX 0.04665 0.04961 -0.02708 -0.06213 0.06580 83 3PY 0.00480 0.04645 -0.02536 0.06630 0.04370 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4XX 0.00902 -0.00014 -0.00310 -0.00392 -0.00906 86 4YY -0.00031 -0.00057 -0.00464 0.00392 0.00481 87 4ZZ 0.00682 0.00011 -0.00432 0.00000 -0.00053 88 4XY -0.00235 0.00380 0.01342 0.00030 -0.00482 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00719 -0.10900 -0.14186 0.00002 -0.15096 92 2S -0.00281 -0.06752 -0.10047 0.00002 -0.14224 93 3PX 0.00043 -0.00480 -0.00643 -0.00157 -0.00462 94 3PY 0.00331 0.00146 0.00195 -0.00516 0.00089 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.10310 -0.10901 0.14181 0.00002 -0.01328 97 2S 0.04031 -0.06753 0.10042 0.00000 -0.01251 98 3PX 0.00036 -0.00114 0.00152 0.00526 -0.00120 99 3PY -0.00801 0.00489 -0.00654 0.00122 0.00014 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.09590 -0.10900 -0.14184 -0.00008 0.13757 102 2S -0.03750 -0.06751 -0.10046 -0.00007 0.12960 103 3PX 0.00411 0.00366 0.00491 -0.00368 -0.00356 104 3PY 0.00634 0.00343 0.00459 0.00394 -0.00244 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00726 -0.10900 0.14186 -0.00002 0.15090 107 2S -0.00285 -0.06752 0.10047 -0.00003 0.14218 108 3PX -0.00043 0.00480 -0.00643 -0.00157 -0.00462 109 3PY -0.00331 -0.00146 0.00195 -0.00516 0.00089 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.10307 -0.10901 -0.14181 -0.00002 0.01343 112 2S 0.04029 -0.06753 -0.10042 -0.00001 0.01266 113 3PX -0.00036 0.00114 0.00152 0.00526 -0.00120 114 3PY 0.00801 -0.00489 -0.00654 0.00122 0.00015 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.09586 -0.10900 0.14184 0.00008 -0.13765 117 2S -0.03747 -0.06751 0.10045 0.00007 -0.12969 118 3PX -0.00411 -0.00366 0.00490 -0.00368 -0.00356 119 3PY -0.00634 -0.00343 0.00459 0.00394 -0.00244 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.41785 -0.36498 -0.34076 -0.34074 -0.25142 1 1 C 1S 0.00973 0.00000 -0.00374 -0.00164 0.00000 2 2S -0.02259 -0.00001 0.01604 0.00705 0.00000 3 2PX -0.14775 0.00002 0.22918 0.01618 0.00002 4 2PY -0.03578 0.00003 0.04330 -0.26045 0.00002 5 2PZ 0.00001 0.22046 -0.00003 0.00002 0.18369 6 3S -0.04113 -0.00001 -0.01884 -0.00838 0.00006 7 3PX -0.03278 0.00001 0.04926 -0.01060 0.00005 8 3PY 0.03173 0.00001 0.02800 -0.09398 0.00000 9 3PZ 0.00000 0.12924 -0.00002 0.00001 0.13265 10 4XX -0.00278 0.00000 -0.01430 -0.01263 0.00000 11 4YY 0.00499 0.00000 0.00837 0.01000 0.00000 12 4ZZ 0.00027 0.00000 0.00083 0.00037 0.00000 13 4XY -0.01168 0.00000 0.01459 -0.00443 0.00000 14 4XZ 0.00000 0.00987 0.00000 0.00000 -0.00128 15 4YZ 0.00000 -0.00300 0.00000 0.00000 -0.01594 16 2 C 1S 0.02254 0.00000 0.00043 0.00406 0.00000 17 2S -0.05235 0.00000 -0.00185 -0.01742 0.00001 18 2PX -0.07570 -0.00001 -0.26432 -0.02295 -0.00001 19 2PY 0.29494 -0.00001 -0.03674 0.22529 -0.00002 20 2PZ -0.00001 0.22046 -0.00002 -0.00001 -0.15392 21 3S -0.09531 -0.00002 0.00226 0.02050 -0.00005 22 3PX -0.01959 -0.00001 -0.09947 0.00104 -0.00001 23 3PY 0.09225 0.00002 -0.01850 0.04375 0.00003 24 3PZ 0.00000 0.12923 -0.00001 0.00000 -0.11115 25 4XX -0.00286 0.00000 -0.00593 -0.01232 0.00000 26 4YY 0.00801 0.00000 0.00663 0.01877 0.00000 27 4ZZ 0.00063 0.00000 -0.00010 -0.00091 0.00000 28 4XY -0.00188 0.00000 0.00970 -0.01028 0.00000 29 4XZ 0.00000 0.00234 0.00000 0.00000 -0.01678 30 4YZ 0.00000 -0.01005 0.00000 0.00000 -0.00097 31 3 C 1S 0.01284 0.00000 0.00329 -0.00242 0.00000 32 2S -0.02983 0.00000 -0.01412 0.01036 -0.00001 33 2PX 0.17469 -0.00003 0.24089 0.05007 0.00005 34 2PY 0.06706 0.00000 0.00942 -0.24873 0.00002 35 2PZ 0.00002 0.22047 0.00004 0.00000 -0.33751 36 3S -0.05428 0.00001 0.01669 -0.01211 0.00004 37 3PX 0.02622 -0.00002 0.06609 0.03771 0.00000 38 3PY 0.05055 -0.00001 -0.02031 -0.07716 -0.00001 39 3PZ 0.00001 0.12927 0.00001 0.00000 -0.24376 40 4XX -0.00793 0.00000 -0.00252 -0.01098 0.00000 41 4YY 0.01087 0.00000 0.00776 0.00715 0.00000 42 4ZZ 0.00036 0.00000 -0.00074 0.00054 0.00000 43 4XY 0.00441 0.00000 0.01719 -0.01159 0.00000 44 4XZ 0.00000 -0.00753 0.00000 0.00000 0.00393 45 4YZ 0.00000 -0.00705 0.00000 0.00000 0.00497 46 4 C 1S -0.00972 0.00000 -0.00373 -0.00166 0.00000 47 2S 0.02257 0.00001 0.01601 0.00710 0.00000 48 2PX -0.14794 -0.00001 -0.22907 -0.01638 0.00000 49 2PY -0.03579 -0.00003 -0.04330 0.26053 0.00000 50 2PZ 0.00000 0.22046 0.00000 0.00003 -0.18358 51 3S 0.04105 0.00000 -0.01888 -0.00829 -0.00006 52 3PX -0.03278 0.00000 -0.04921 0.01051 0.00003 53 3PY 0.03172 -0.00002 -0.02799 0.09402 0.00000 54 3PZ 0.00000 0.12924 0.00000 0.00002 -0.13259 55 4XX 0.00277 0.00000 -0.01431 -0.01263 0.00000 56 4YY -0.00499 0.00000 0.00837 0.01001 0.00000 57 4ZZ -0.00027 0.00000 0.00083 0.00037 0.00000 58 4XY 0.01169 0.00000 0.01458 -0.00443 0.00000 59 4XZ 0.00000 -0.00987 0.00000 0.00000 -0.00128 60 4YZ 0.00000 0.00300 0.00000 0.00000 -0.01593 61 5 C 1S -0.02254 0.00001 0.00045 0.00406 0.00000 62 2S 0.05235 -0.00001 -0.00191 -0.01741 -0.00001 63 2PX -0.07554 0.00001 0.26437 0.02298 0.00001 64 2PY 0.29496 0.00001 0.03651 -0.22526 0.00000 65 2PZ 0.00001 0.22046 -0.00002 0.00002 0.15381 66 3S 0.09532 -0.00002 0.00215 0.02051 0.00005 67 3PX -0.01955 0.00001 0.09950 -0.00101 0.00000 68 3PY 0.09226 0.00000 0.01840 -0.04374 0.00004 69 3PZ 0.00001 0.12923 -0.00001 0.00001 0.11109 70 4XX 0.00286 0.00000 -0.00594 -0.01233 0.00000 71 4YY -0.00800 0.00000 0.00663 0.01878 0.00000 72 4ZZ -0.00063 0.00000 -0.00010 -0.00091 0.00000 73 4XY 0.00189 0.00000 0.00970 -0.01026 0.00000 74 4XZ 0.00000 -0.00234 0.00000 0.00000 -0.01678 75 4YZ 0.00000 0.01005 0.00000 0.00000 -0.00097 76 6 C 1S -0.01285 -0.00001 0.00330 -0.00240 -0.00001 77 2S 0.02984 0.00001 -0.01416 0.01031 0.00002 78 2PX 0.17450 0.00001 -0.24101 -0.05019 0.00002 79 2PY 0.06701 -0.00002 -0.00950 0.24859 0.00000 80 2PZ -0.00001 0.22047 0.00000 0.00002 0.33752 81 3S 0.05435 0.00002 0.01663 -0.01220 -0.00003 82 3PX 0.02621 0.00001 -0.06615 -0.03775 -0.00002 83 3PY 0.05056 0.00000 0.02029 0.07709 -0.00003 84 3PZ 0.00000 0.12927 0.00000 0.00001 0.24376 85 4XX 0.00793 0.00000 -0.00253 -0.01097 0.00000 86 4YY -0.01087 0.00000 0.00777 0.00714 0.00000 87 4ZZ -0.00036 0.00000 -0.00074 0.00054 0.00000 88 4XY -0.00440 0.00000 0.01720 -0.01158 0.00000 89 4XZ 0.00000 0.00753 0.00000 0.00000 0.00393 90 4YZ 0.00000 0.00705 0.00000 0.00000 0.00498 91 7 H 1S 0.07165 0.00000 -0.15720 -0.06940 0.00000 92 2S 0.06751 0.00000 -0.17673 -0.07802 0.00001 93 3PX 0.00183 0.00000 -0.00269 -0.00254 0.00000 94 3PY -0.00163 0.00000 0.00262 -0.00330 0.00000 95 3PZ 0.00000 0.00458 0.00000 0.00000 0.00465 96 8 H 1S 0.16662 0.00000 0.01839 0.17086 -0.00001 97 2S 0.15699 -0.00001 0.02067 0.19208 -0.00002 98 3PX 0.00108 0.00000 -0.00404 0.00127 0.00000 99 3PY -0.00505 0.00000 -0.00134 -0.00342 0.00000 100 3PZ 0.00000 0.00458 0.00000 0.00000 -0.00390 101 9 H 1S 0.09489 0.00000 0.13871 -0.10144 0.00002 102 2S 0.08941 0.00000 0.15593 -0.11404 0.00003 103 3PX -0.00151 0.00000 -0.00043 0.00392 0.00000 104 3PY -0.00269 0.00000 -0.00385 -0.00104 0.00000 105 3PZ 0.00000 0.00458 0.00000 0.00000 -0.00855 106 10 H 1S -0.07178 0.00001 -0.15716 -0.06950 -0.00001 107 2S -0.06764 0.00000 -0.17668 -0.07814 -0.00002 108 3PX 0.00183 0.00000 0.00269 0.00254 0.00000 109 3PY -0.00163 0.00000 -0.00262 0.00330 0.00000 110 3PZ 0.00000 0.00458 0.00000 0.00000 -0.00465 111 11 H 1S -0.16661 -0.00001 0.01850 0.17085 0.00000 112 2S -0.15697 -0.00001 0.02079 0.19207 0.00001 113 3PX 0.00108 0.00000 0.00404 -0.00127 0.00000 114 3PY -0.00505 0.00000 0.00134 0.00342 0.00000 115 3PZ 0.00000 0.00458 0.00000 0.00000 0.00390 116 12 H 1S -0.09477 0.00001 0.13877 -0.10135 0.00000 117 2S -0.08929 0.00002 0.15600 -0.11394 -0.00002 118 3PX -0.00151 0.00000 0.00043 -0.00392 0.00000 119 3PY -0.00269 0.00000 0.00385 0.00104 0.00000 120 3PZ 0.00000 0.00458 0.00000 0.00000 0.00855 21 22 23 24 25 O V V V V Eigenvalues -- -0.25141 -0.00137 -0.00137 0.09391 0.14852 1 1 C 1S 0.00000 0.00000 -0.00001 0.03922 -0.03239 2 2S 0.00000 0.00001 0.00002 -0.06987 0.03260 3 2PX -0.00002 0.00003 0.00001 0.11820 -0.20456 4 2PY -0.00001 0.00002 -0.00001 -0.03594 0.04569 5 2PZ -0.28368 0.33757 -0.13352 0.00001 0.00000 6 3S 0.00004 0.00000 0.00002 -0.50768 0.80171 7 3PX 0.00000 0.00004 -0.00003 0.26705 -0.44662 8 3PY -0.00001 0.00006 -0.00001 -0.08120 0.25396 9 3PZ -0.20486 0.44830 -0.17734 0.00000 0.00002 10 4XX 0.00000 0.00000 0.00000 0.02036 -0.00609 11 4YY 0.00000 0.00000 0.00000 -0.00968 0.00349 12 4ZZ 0.00000 0.00000 0.00000 -0.00040 -0.00275 13 4XY 0.00000 0.00000 0.00000 -0.01161 0.01168 14 4XZ -0.00798 -0.00491 0.01124 0.00000 0.00000 15 4YZ -0.00814 0.01294 0.02549 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00001 0.03921 0.00192 17 2S 0.00001 0.00001 -0.00001 -0.06984 -0.00190 18 2PX 0.00003 0.00001 -0.00002 0.02802 -0.02523 19 2PY -0.00002 -0.00001 0.00002 -0.12032 -0.01889 20 2PZ -0.30087 -0.05303 0.35912 -0.00002 0.00001 21 3S -0.00001 0.00002 -0.00004 -0.50745 -0.04793 22 3PX 0.00001 0.00005 -0.00002 0.06329 0.20967 23 3PY 0.00001 0.00002 -0.00001 -0.27182 0.01772 24 3PZ -0.21727 -0.07043 0.47694 -0.00001 0.00003 25 4XX 0.00000 0.00000 0.00000 -0.01088 0.00420 26 4YY 0.00000 0.00000 0.00000 0.02156 -0.00405 27 4ZZ 0.00000 0.00000 0.00000 -0.00040 0.00017 28 4XY 0.00000 0.00000 0.00000 -0.00922 -0.01121 29 4XZ 0.00698 -0.02836 -0.00628 0.00000 0.00000 30 4YZ 0.00736 -0.00797 0.00777 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.03922 0.03440 32 2S 0.00000 -0.00001 0.00001 -0.06986 -0.03466 33 2PX -0.00001 0.00004 0.00001 -0.09021 -0.17082 34 2PY 0.00001 0.00001 0.00001 -0.08440 -0.14187 35 2PZ -0.01726 -0.28442 -0.22555 0.00001 -0.00003 36 3S 0.00004 -0.00004 -0.00002 -0.50754 -0.85095 37 3PX -0.00002 0.00006 0.00001 -0.20386 -0.32326 38 3PY -0.00001 -0.00002 0.00004 -0.19074 -0.43273 39 3PZ -0.01245 -0.37771 -0.29959 -0.00001 -0.00006 40 4XX 0.00000 0.00000 0.00000 0.00654 -0.00272 41 4YY 0.00000 0.00000 0.00000 0.00414 0.00549 42 4ZZ 0.00000 0.00000 0.00000 -0.00040 0.00292 43 4XY 0.00000 0.00000 0.00000 0.02083 0.01210 44 4XZ 0.01293 0.00742 -0.02006 0.00000 0.00000 45 4YZ -0.01335 -0.01836 0.01316 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00001 0.03922 0.03245 47 2S 0.00000 0.00000 0.00002 -0.06987 -0.03269 48 2PX -0.00001 -0.00001 -0.00001 -0.11820 -0.20453 49 2PY -0.00003 -0.00002 0.00001 0.03589 0.04575 50 2PZ 0.28375 0.33754 -0.13360 -0.00002 0.00002 51 3S -0.00004 0.00001 0.00003 -0.50766 -0.80247 52 3PX 0.00002 -0.00002 0.00002 -0.26708 -0.44667 53 3PY -0.00002 -0.00005 0.00003 0.08109 0.25422 54 3PZ 0.20489 0.44824 -0.17749 -0.00002 0.00004 55 4XX 0.00000 0.00000 0.00000 0.02036 0.00610 56 4YY 0.00000 0.00000 0.00000 -0.00969 -0.00349 57 4ZZ 0.00000 0.00000 0.00000 -0.00040 0.00275 58 4XY 0.00000 0.00000 0.00000 -0.01161 -0.01165 59 4XZ -0.00798 0.00491 -0.01125 0.00000 0.00000 60 4YZ -0.00815 -0.01293 -0.02550 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 0.00001 0.03920 -0.00201 62 2S -0.00002 0.00001 -0.00001 -0.06983 0.00206 63 2PX 0.00001 0.00000 0.00001 -0.02797 -0.02523 64 2PY 0.00000 0.00001 0.00000 0.12033 -0.01885 65 2PZ 0.30093 -0.05311 0.35911 0.00002 -0.00001 66 3S 0.00001 0.00002 -0.00006 -0.50744 0.04927 67 3PX 0.00000 -0.00003 0.00003 -0.06318 0.20973 68 3PY 0.00003 -0.00002 0.00002 0.27183 0.01753 69 3PZ 0.21730 -0.07059 0.47691 0.00002 -0.00002 70 4XX 0.00000 0.00000 0.00000 -0.01089 -0.00422 71 4YY 0.00000 0.00000 0.00000 0.02156 0.00405 72 4ZZ 0.00000 0.00000 0.00000 -0.00040 -0.00017 73 4XY 0.00000 0.00000 0.00000 -0.00922 0.01120 74 4XZ 0.00699 0.02836 0.00627 0.00000 0.00000 75 4YZ 0.00736 0.00797 -0.00778 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00000 0.03922 -0.03436 77 2S 0.00000 -0.00001 0.00000 -0.06986 0.03459 78 2PX 0.00001 -0.00002 0.00000 0.09018 -0.17087 79 2PY 0.00000 0.00000 0.00000 0.08444 -0.14183 80 2PZ 0.01713 -0.28447 -0.22548 -0.00003 0.00001 81 3S -0.00004 -0.00004 -0.00001 -0.50755 0.85031 82 3PX -0.00002 -0.00003 0.00000 0.20380 -0.32337 83 3PY -0.00001 0.00004 -0.00001 0.19084 -0.43247 84 3PZ 0.01238 -0.37781 -0.29946 -0.00003 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00654 0.00274 86 4YY 0.00000 0.00000 0.00000 0.00414 -0.00551 87 4ZZ 0.00000 0.00000 0.00000 -0.00040 -0.00292 88 4XY 0.00000 0.00000 0.00000 0.02083 -0.01211 89 4XZ 0.01293 -0.00743 0.02005 0.00000 0.00000 90 4YZ -0.01335 0.01837 -0.01316 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 -0.00001 0.06075 -0.03958 92 2S 0.00001 0.00000 -0.00005 0.72632 -1.02368 93 3PX 0.00000 0.00000 0.00000 -0.00479 0.00280 94 3PY 0.00000 0.00000 0.00000 0.00145 -0.00231 95 3PZ -0.00719 0.01237 -0.00489 0.00000 0.00000 96 8 H 1S -0.00001 -0.00001 0.00001 0.06075 0.00241 97 2S -0.00002 -0.00002 0.00002 0.72620 0.06170 98 3PX 0.00000 0.00000 0.00000 -0.00114 -0.00254 99 3PY 0.00000 0.00000 0.00000 0.00487 -0.00038 100 3PZ -0.00762 -0.00194 0.01316 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.06075 0.04197 102 2S 0.00001 0.00001 -0.00002 0.72632 1.08612 103 3PX 0.00000 0.00000 0.00000 0.00365 0.00180 104 3PY 0.00000 0.00000 0.00000 0.00342 0.00328 105 3PZ -0.00044 -0.01042 -0.00827 0.00000 0.00000 106 10 H 1S 0.00000 -0.00001 -0.00001 0.06074 0.03957 107 2S 0.00000 -0.00002 -0.00004 0.72631 1.02408 108 3PX 0.00000 0.00000 0.00000 0.00479 0.00281 109 3PY 0.00000 0.00000 0.00000 -0.00145 -0.00230 110 3PZ 0.00719 0.01237 -0.00490 0.00000 0.00000 111 11 H 1S 0.00000 -0.00001 0.00001 0.06075 -0.00239 112 2S 0.00001 -0.00003 0.00003 0.72618 -0.06237 113 3PX 0.00000 0.00000 0.00000 0.00113 -0.00254 114 3PY 0.00000 0.00000 0.00000 -0.00487 -0.00038 115 3PZ 0.00762 -0.00195 0.01316 0.00000 0.00000 116 12 H 1S 0.00000 0.00001 0.00000 0.06075 -0.04198 117 2S -0.00001 0.00004 0.00001 0.72634 -1.08578 118 3PX 0.00000 0.00000 0.00000 -0.00365 0.00179 119 3PY 0.00000 0.00000 0.00000 -0.00342 0.00329 120 3PZ 0.00043 -0.01043 -0.00826 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.14853 0.15840 0.18488 0.18488 0.19495 1 1 C 1S 0.02103 0.00000 0.02642 -0.08690 -0.05565 2 2S -0.02121 -0.00002 -0.03982 0.13102 0.16104 3 2PX 0.12240 -0.00001 0.00841 -0.11106 -0.07197 4 2PY -0.06253 -0.00002 -0.08625 0.00837 0.02189 5 2PZ -0.00002 0.29027 -0.00001 0.00001 0.00004 6 3S -0.51974 0.00009 -0.47183 1.55074 -0.17404 7 3PX 0.36147 0.00009 0.01312 -0.49036 -1.15653 8 3PY 0.07316 -0.00009 -0.45183 0.01333 0.35180 9 3PZ -0.00005 0.53076 -0.00005 0.00003 0.00010 10 4XX 0.01093 0.00000 0.00535 0.00404 -0.00783 11 4YY -0.00923 0.00000 -0.00233 -0.01397 -0.01786 12 4ZZ 0.00178 0.00000 0.00069 -0.00226 0.00796 13 4XY 0.00450 0.00000 0.01207 -0.00239 -0.00388 14 4XZ 0.00000 -0.01459 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00443 0.00000 0.00000 0.00000 16 2 C 1S 0.03856 -0.00001 -0.08847 0.02062 0.05566 17 2S -0.03883 0.00002 0.13336 -0.03108 -0.16106 18 2PX 0.05775 -0.00001 -0.00667 0.08525 0.01709 19 2PY -0.24186 -0.00001 0.11204 -0.00670 -0.07330 20 2PZ 0.00002 -0.29027 0.00002 -0.00001 -0.00004 21 3S -0.95418 0.00008 1.57876 -0.36804 0.17385 22 3PX 0.12465 -0.00005 -0.01070 0.45015 0.27434 23 3PY -0.58319 0.00011 0.49175 -0.01062 -1.17741 24 3PZ 0.00003 -0.53078 0.00008 -0.00002 -0.00003 25 4XX -0.00893 -0.00001 -0.01406 -0.00185 0.01827 26 4YY 0.01204 0.00000 0.00396 0.00421 0.00742 27 4ZZ 0.00327 0.00001 -0.00230 0.00053 -0.00796 28 4XY -0.00528 0.00000 -0.00182 0.01245 0.00308 29 4XZ 0.00000 0.00346 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01485 0.00000 0.00000 -0.00001 31 3 C 1S 0.01754 0.00000 0.06205 0.06633 -0.05567 32 2S -0.01764 -0.00003 -0.09353 -0.09996 0.16107 33 2PX -0.06518 -0.00002 -0.01491 -0.09972 0.05497 34 2PY -0.09627 -0.00003 -0.09756 -0.01495 0.05139 35 2PZ -0.00003 0.29026 -0.00001 0.00000 0.00003 36 3S -0.43434 0.00012 -1.10718 -1.18409 -0.17364 37 3PX -0.32526 -0.00013 -0.02332 -0.47280 0.88304 38 3PY -0.05025 -0.00016 -0.46906 -0.02308 0.82574 39 3PZ -0.00005 0.53077 -0.00002 0.00001 0.00016 40 4XX 0.01043 0.00000 0.01138 -0.00436 -0.01245 41 4YY -0.00901 0.00000 -0.00429 0.01193 -0.01325 42 4ZZ 0.00149 0.00000 0.00162 0.00173 0.00796 43 4XY 0.00529 0.00000 -0.00773 -0.00699 0.00696 44 4XZ 0.00000 0.01113 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.01041 0.00000 0.00000 0.00000 46 4 C 1S -0.02095 -0.00001 0.02638 -0.08690 0.05567 47 2S 0.02107 0.00002 -0.03978 0.13099 -0.16108 48 2PX 0.12241 0.00001 -0.00825 0.11113 -0.07202 49 2PY -0.06258 -0.00002 0.08616 -0.00826 0.02183 50 2PZ 0.00001 -0.29027 0.00000 0.00000 -0.00003 51 3S 0.51861 -0.00001 -0.47056 1.55118 0.17362 52 3PX 0.36126 0.00013 -0.01279 0.49042 -1.15690 53 3PY 0.07305 -0.00009 0.45151 -0.01253 0.35102 54 3PZ 0.00002 -0.53077 -0.00002 0.00001 -0.00008 55 4XX -0.01094 0.00000 0.00535 0.00404 0.00783 56 4YY 0.00925 0.00000 -0.00233 -0.01396 0.01787 57 4ZZ -0.00178 0.00000 0.00069 -0.00226 -0.00796 58 4XY -0.00450 0.00000 0.01207 -0.00239 0.00388 59 4XZ 0.00000 -0.01459 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00443 0.00000 0.00000 0.00000 61 5 C 1S -0.03856 0.00001 -0.08848 0.02056 -0.05567 62 2S 0.03881 -0.00001 0.13337 -0.03099 0.16107 63 2PX 0.05782 -0.00001 0.00656 -0.08518 0.01704 64 2PY -0.24184 -0.00003 -0.11212 0.00652 -0.07332 65 2PZ 0.00000 0.29028 0.00002 -0.00001 0.00005 66 3S 0.95407 0.00003 1.57910 -0.36680 -0.17374 67 3PX 0.12495 -0.00004 0.00998 -0.44980 0.27368 68 3PY -0.58310 0.00005 -0.49206 0.00996 -1.17761 69 3PZ 0.00003 0.53078 0.00007 -0.00004 0.00005 70 4XX 0.00894 0.00001 -0.01406 -0.00186 -0.01827 71 4YY -0.01205 0.00000 0.00396 0.00420 -0.00743 72 4ZZ -0.00327 0.00000 -0.00230 0.00054 0.00796 73 4XY 0.00526 0.00000 -0.00182 0.01245 -0.00308 74 4XZ 0.00000 0.00345 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.01485 0.00000 0.00000 0.00000 76 6 C 1S -0.01763 0.00000 0.06208 0.06631 0.05565 77 2S 0.01779 0.00003 -0.09356 -0.09997 -0.16104 78 2PX -0.06519 -0.00002 0.01494 0.09959 0.05490 79 2PY -0.09623 -0.00003 0.09771 0.01495 0.05144 80 2PZ 0.00001 -0.29026 0.00001 0.00002 -0.00001 81 3S 0.43561 -0.00009 -1.10808 -1.18313 0.17397 82 3PX -0.32549 -0.00013 0.02314 0.47241 0.88235 83 3PY -0.05031 -0.00016 0.46966 0.02352 0.82633 84 3PZ 0.00001 -0.53077 0.00003 0.00005 -0.00012 85 4XX -0.01042 0.00000 0.01137 -0.00436 0.01244 86 4YY 0.00900 0.00000 -0.00428 0.01194 0.01325 87 4ZZ -0.00149 0.00000 0.00162 0.00173 -0.00796 88 4XY -0.00528 0.00000 -0.00773 -0.00700 -0.00696 89 4XZ 0.00000 0.01113 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.01042 0.00000 0.00000 0.00000 91 7 H 1S 0.02562 0.00001 0.00481 -0.01585 -0.04815 92 2S 0.66313 0.00004 0.35658 -1.17199 -1.20278 93 3PX -0.00270 0.00000 -0.00356 0.00146 0.00408 94 3PY -0.00142 0.00000 -0.00918 -0.00356 -0.00124 95 3PZ 0.00000 0.01476 0.00000 0.00000 0.00000 96 8 H 1S 0.04709 -0.00001 -0.01613 0.00376 0.04815 97 2S 1.21804 -0.00015 -1.19289 0.27832 1.20298 98 3PX -0.00079 0.00000 0.00283 0.00960 -0.00097 99 3PY 0.00391 0.00000 -0.00189 0.00283 0.00415 100 3PZ 0.00000 -0.01476 0.00000 0.00000 0.00000 101 9 H 1S 0.02148 0.00002 0.01130 0.01209 -0.04815 102 2S 0.55506 0.00014 0.83646 0.89471 -1.20307 103 3PX 0.00289 0.00000 0.00639 -0.00343 -0.00311 104 3PY -0.00043 0.00000 -0.00428 0.00639 -0.00292 105 3PZ 0.00000 0.01476 0.00000 0.00000 0.00000 106 10 H 1S -0.02563 -0.00001 0.00481 -0.01583 0.04816 107 2S -0.66255 -0.00017 0.35550 -1.17203 1.20309 108 3PX -0.00271 0.00000 0.00356 -0.00146 0.00408 109 3PY -0.00143 0.00000 0.00918 0.00356 -0.00124 110 3PZ 0.00000 -0.01476 0.00000 0.00000 0.00000 111 11 H 1S -0.04709 0.00001 -0.01613 0.00374 -0.04815 112 2S -1.21798 -0.00001 -1.19320 0.27692 -1.20307 113 3PX -0.00077 0.00000 -0.00283 -0.00960 -0.00097 114 3PY 0.00392 0.00000 0.00189 -0.00282 0.00416 115 3PZ 0.00000 0.01476 0.00000 0.00000 0.00000 116 12 H 1S -0.02147 0.00000 0.01130 0.01210 0.04815 117 2S -0.55574 -0.00022 0.83723 0.89424 1.20282 118 3PX 0.00289 0.00000 -0.00639 0.00343 -0.00311 119 3PY -0.00042 0.00000 0.00428 -0.00639 -0.00291 120 3PZ 0.00000 -0.01476 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 0.30045 0.30046 0.31747 0.31749 0.46621 1 1 C 1S 0.02425 -0.06526 0.01634 -0.04885 -0.00002 2 2S -0.02760 0.07420 -0.01410 0.04202 -0.00027 3 2PX -0.08497 0.24103 0.06851 0.06455 0.09431 4 2PY 0.04150 -0.06646 0.27248 0.07720 0.31075 5 2PZ 0.00000 -0.00002 0.00001 -0.00001 -0.00003 6 3S -0.64523 1.73940 -0.60816 1.82278 0.00074 7 3PX -0.28844 1.45650 0.46667 0.34385 -0.14178 8 3PY 0.89259 -0.13639 1.75386 0.51864 -0.46800 9 3PZ -0.00002 -0.00004 -0.00004 -0.00002 0.00002 10 4XX -0.01595 -0.00753 -0.02150 0.02616 0.02261 11 4YY 0.01757 0.00318 0.02111 -0.02498 -0.02265 12 4ZZ 0.00012 -0.00031 -0.00042 0.00129 0.00000 13 4XY -0.02833 -0.01138 -0.01254 -0.02922 0.03899 14 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 C 1S 0.04417 0.05380 0.05040 -0.01067 0.00001 17 2S -0.05024 -0.06115 -0.04336 0.00922 -0.00029 18 2PX -0.05020 -0.03593 0.04935 0.28391 -0.31624 19 2PY 0.16253 0.20304 0.05320 0.05672 -0.07349 20 2PZ -0.00002 -0.00002 -0.00003 0.00000 -0.00001 21 3S -1.17645 -1.43457 -1.88027 0.39678 -0.00023 22 3PX -0.83678 0.24641 0.33386 1.83101 0.47651 23 3PY 0.80445 1.26954 0.26689 0.38218 0.11109 24 3PZ -0.00008 -0.00009 -0.00014 0.00005 0.00001 25 4XX 0.01281 -0.00635 0.03014 -0.01616 -0.01799 26 4YY -0.00986 0.00993 -0.03135 0.01641 0.01794 27 4ZZ 0.00021 0.00025 -0.00133 0.00027 0.00000 28 4XY -0.02503 0.02142 0.02311 0.01842 0.04211 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.06863 0.01164 0.03415 0.03858 0.00000 32 2S 0.07802 -0.01321 -0.02934 -0.03320 -0.00029 33 2PX -0.19338 0.02113 -0.13084 0.15737 0.22195 34 2PY -0.17842 0.04199 0.17967 -0.12209 -0.23705 35 2PZ -0.00004 0.00001 0.00003 0.00002 0.00001 36 3S 1.82892 -0.31104 -1.27454 -1.43830 0.00044 37 3PX -1.19158 -0.37121 -0.88277 0.97500 -0.33446 38 3PY -0.93518 0.76655 1.12291 -0.83093 0.35686 39 3PZ -0.00017 0.00002 0.00008 0.00013 -0.00001 40 4XX -0.00740 -0.03088 -0.01834 0.01235 -0.04058 41 4YY 0.00281 0.03165 0.01752 -0.01327 0.04055 42 4ZZ -0.00033 0.00005 -0.00091 -0.00101 0.00000 43 4XY 0.00159 0.00207 -0.02728 -0.03311 0.00312 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.02451 -0.06515 -0.01596 0.04898 0.00001 47 2S -0.02787 0.07409 0.01371 -0.04215 -0.00028 48 2PX 0.08493 -0.24052 0.06966 0.06494 0.09448 49 2PY -0.04209 0.06794 0.27214 0.07704 0.31070 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00003 51 3S -0.65410 1.73593 0.59656 -1.82681 -0.00033 52 3PX 0.28786 -1.45381 0.47405 0.34798 -0.14198 53 3PY -0.89577 0.14477 1.74998 0.52245 -0.46801 54 3PZ -0.00001 -0.00001 0.00004 0.00000 -0.00002 55 4XX -0.01613 -0.00753 0.02147 -0.02607 -0.02262 56 4YY 0.01775 0.00318 -0.02107 0.02489 0.02259 57 4ZZ 0.00011 -0.00031 0.00043 -0.00129 0.00000 58 4XY -0.02824 -0.01123 0.01249 0.02937 -0.03902 59 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.04439 0.05362 -0.05048 0.01028 -0.00001 62 2S -0.05046 -0.06097 0.04344 -0.00882 -0.00025 63 2PX 0.05124 0.03718 0.04926 0.28363 -0.31620 64 2PY -0.16241 -0.20265 0.05345 0.05795 -0.07368 65 2PZ -0.00001 -0.00001 0.00002 0.00000 0.00001 66 3S -1.18370 -1.42854 1.88282 -0.38472 0.00064 67 3PX 0.84261 -0.23931 0.33832 1.82813 0.47641 68 3PY -0.80341 -1.26764 0.26978 0.39024 0.11127 69 3PZ -0.00008 -0.00007 0.00013 -0.00005 -0.00001 70 4XX 0.01298 -0.00643 -0.03007 0.01614 0.01792 71 4YY -0.01003 0.01001 0.03128 -0.01639 -0.01795 72 4ZZ 0.00021 0.00026 0.00133 -0.00028 0.00000 73 4XY -0.02503 0.02126 -0.02327 -0.01839 -0.04213 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.06868 0.01135 -0.03444 -0.03832 0.00000 77 2S 0.07807 -0.01293 0.02964 0.03293 -0.00026 78 2PX 0.19450 -0.02120 -0.13014 0.15678 0.22181 79 2PY 0.17726 -0.04170 0.18030 -0.12267 -0.23717 80 2PZ -0.00002 0.00000 -0.00002 -0.00001 -0.00001 81 3S 1.83051 -0.30152 1.28359 1.43027 -0.00004 82 3PX 1.19785 0.37053 -0.88045 0.96820 -0.33436 83 3PY 0.92857 -0.76520 1.12976 -0.83195 0.35702 84 3PZ -0.00013 0.00001 -0.00008 -0.00012 0.00001 85 4XX -0.00750 -0.03085 0.01845 -0.01222 0.04055 86 4YY 0.00292 0.03162 -0.01763 0.01314 -0.04059 87 4ZZ -0.00033 0.00006 0.00090 0.00101 0.00000 88 4XY 0.00163 0.00231 0.02727 0.03310 -0.00308 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00677 0.01922 -0.04304 0.13019 0.00000 92 2S -0.34838 0.93010 0.05247 -0.16707 0.00002 93 3PX 0.00639 0.00031 0.00716 -0.00601 -0.00823 94 3PY 0.01862 0.00764 0.01461 0.00730 -0.02710 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.01265 -0.01597 -0.13423 0.02792 -0.00002 97 2S -0.63251 -0.76579 0.17198 -0.03293 -0.00007 98 3PX -0.01548 0.01342 0.00512 0.01574 0.02760 99 3PY -0.00493 0.00149 -0.00714 0.00540 0.00642 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.02002 -0.00376 -0.09122 -0.10236 -0.00005 102 2S 0.97975 -0.16311 0.11850 0.12883 0.00015 103 3PX -0.00087 -0.01443 -0.01261 0.00320 -0.01936 104 3PY 0.00388 0.01490 0.00541 -0.01248 0.02068 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00750 0.01894 0.04294 -0.13022 -0.00003 107 2S -0.34689 0.93069 -0.05748 0.16533 0.00000 108 3PX -0.00643 -0.00030 0.00714 -0.00598 -0.00823 109 3PY -0.01864 -0.00756 0.01458 0.00742 -0.02710 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.01325 -0.01547 0.13425 -0.02782 0.00000 112 2S -0.63131 -0.76681 -0.17087 0.03812 0.00006 113 3PX 0.01553 -0.01335 0.00525 0.01572 0.02759 114 3PY 0.00497 -0.00150 -0.00712 0.00538 0.00643 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.02016 -0.00297 0.09130 0.10230 0.00002 117 2S 0.97947 -0.16469 -0.11460 -0.13230 -0.00015 118 3PX 0.00092 0.01440 -0.01268 0.00314 -0.01936 119 3PY -0.00395 -0.01492 0.00546 -0.01240 0.02068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.51990 0.54579 0.54684 0.56076 0.58889 1 1 C 1S 0.00003 -0.00093 0.10898 0.00029 -0.01217 2 2S -0.00004 0.35103 -0.10595 -0.00039 -0.39997 3 2PX -0.00003 0.22805 -0.17639 0.08915 0.01225 4 2PY 0.00002 -0.06905 0.05272 0.29498 -0.00325 5 2PZ 0.42542 0.00003 -0.00009 -0.00009 0.00001 6 3S -0.00097 -0.28718 -3.74828 -0.01110 0.49836 7 3PX -0.00070 -0.18817 -2.73934 0.90439 -0.13504 8 3PY 0.00023 0.05750 0.82457 3.00404 0.03981 9 3PZ -0.30507 -0.00002 0.00010 -0.00020 0.00000 10 4XX 0.00001 -0.02016 0.02207 -0.00896 -0.09725 11 4YY -0.00001 0.07661 0.00329 0.00900 -0.02852 12 4ZZ 0.00000 -0.00012 -0.02015 -0.00005 0.03144 13 4XY 0.00000 0.03742 -0.00720 -0.01556 0.02652 14 4XZ 0.01497 0.00000 -0.00001 0.00000 0.00001 15 4YZ -0.00457 -0.00001 -0.00001 0.00000 0.00001 16 2 C 1S -0.00003 -0.00109 -0.10897 -0.00031 -0.01205 17 2S -0.00002 0.35117 0.10536 0.00015 -0.40009 18 2PX 0.00000 0.05405 0.04074 0.30030 0.00272 19 2PY -0.00001 -0.23228 -0.17912 0.06950 -0.01203 20 2PZ 0.42540 -0.00001 -0.00031 0.00004 0.00011 21 3S 0.00099 -0.28061 3.74891 0.01180 0.49853 22 3PX 0.00016 -0.04289 0.64139 3.05763 -0.03255 23 3PY -0.00073 0.18690 -2.78818 0.70310 0.13701 24 3PZ -0.30505 -0.00001 0.00050 0.00010 -0.00016 25 4XX -0.00001 0.08050 -0.00268 -0.00718 -0.02563 26 4YY -0.00001 -0.02404 -0.02276 0.00707 -0.09989 27 4ZZ 0.00001 -0.00010 0.02015 0.00007 0.03135 28 4XY 0.00000 0.02974 0.00565 0.01679 0.02107 29 4XZ 0.00357 0.00001 -0.00001 -0.00001 0.00000 30 4YZ -0.01524 -0.00001 0.00003 0.00000 0.00000 31 3 C 1S 0.00003 -0.00091 0.10897 0.00031 -0.01220 32 2S -0.00002 0.35107 -0.10590 -0.00041 -0.39997 33 2PX 0.00001 -0.17385 0.13380 0.21093 -0.00975 34 2PY 0.00002 -0.16286 0.12642 -0.22471 -0.00823 35 2PZ 0.42557 0.00006 -0.00030 0.00004 -0.00002 36 3S -0.00096 -0.28718 -3.74827 -0.01189 0.49842 37 3PX 0.00053 0.14403 2.08378 2.14974 0.10280 38 3PY 0.00051 0.13411 1.96000 -2.28497 0.09609 39 3PZ -0.30528 -0.00002 0.00053 0.00010 0.00008 40 4XX 0.00001 0.02436 0.01338 0.01619 -0.06566 41 4YY 0.00001 0.03214 0.01199 -0.01613 -0.06017 42 4ZZ -0.00001 -0.00013 -0.02015 -0.00006 0.03146 43 4XY 0.00000 -0.06711 0.01299 -0.00120 -0.04761 44 4XZ -0.01144 0.00001 0.00003 0.00001 -0.00002 45 4YZ -0.01068 0.00000 0.00002 0.00000 -0.00001 46 4 C 1S -0.00003 -0.00111 -0.10897 -0.00031 -0.01216 47 2S 0.00000 0.35121 0.10535 0.00014 -0.39997 48 2PX -0.00002 -0.22824 -0.17548 -0.08992 -0.01230 49 2PY 0.00000 0.06949 0.05432 -0.29473 0.00304 50 2PZ 0.42542 0.00001 -0.00011 -0.00009 -0.00001 51 3S 0.00100 -0.28088 3.74880 0.01209 0.49832 52 3PX -0.00073 0.18345 -2.73547 -0.91998 0.13518 53 3PY 0.00021 -0.05651 0.83850 -2.99935 -0.03949 54 3PZ -0.30507 -0.00001 0.00009 -0.00019 0.00000 55 4XX 0.00000 -0.02022 -0.02199 -0.00908 -0.09723 56 4YY -0.00001 0.07664 -0.00346 0.00897 -0.02853 57 4ZZ 0.00000 -0.00008 0.02015 0.00007 0.03144 58 4XY 0.00000 0.03738 0.00722 -0.01552 0.02655 59 4XZ -0.01498 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00454 0.00001 -0.00001 0.00000 -0.00001 61 5 C 1S 0.00003 -0.00091 0.10897 0.00029 -0.01205 62 2S -0.00006 0.35099 -0.10595 -0.00039 -0.40009 63 2PX 0.00001 -0.05434 0.04260 -0.30011 -0.00250 64 2PY -0.00005 0.23189 -0.17909 -0.07029 0.01209 65 2PZ 0.42540 0.00001 0.00010 0.00005 0.00007 66 3S -0.00099 -0.28690 -3.74849 -0.01136 0.49859 67 3PX 0.00018 0.04440 0.65540 -3.05401 0.03223 68 3PY -0.00073 -0.19148 -2.78460 -0.71896 -0.13705 69 3PZ -0.30505 -0.00001 -0.00030 0.00010 -0.00009 70 4XX -0.00002 0.08053 0.00258 -0.00717 -0.02565 71 4YY 0.00000 -0.02403 0.02276 0.00719 -0.09988 72 4ZZ 0.00000 -0.00014 -0.02014 -0.00005 0.03135 73 4XY 0.00000 0.02967 -0.00579 0.01676 0.02110 74 4XZ -0.00354 -0.00001 -0.00001 0.00000 0.00001 75 4YZ 0.01525 0.00000 0.00002 0.00000 0.00000 76 6 C 1S -0.00003 -0.00109 -0.10898 -0.00029 -0.01219 77 2S 0.00002 0.35125 0.10531 0.00012 -0.39997 78 2PX 0.00003 0.17433 0.13472 -0.21035 0.00960 79 2PY 0.00002 0.16280 0.12486 0.22528 0.00838 80 2PZ 0.42557 0.00004 0.00011 0.00004 -0.00016 81 3S 0.00102 -0.28088 3.74878 0.01120 0.49838 82 3PX 0.00057 -0.14083 2.09394 -2.13786 -0.10260 83 3PY 0.00052 -0.13050 1.94965 2.29607 -0.09633 84 3PZ -0.30528 -0.00002 -0.00036 0.00009 0.00019 85 4XX 0.00000 0.02440 -0.01351 0.01611 -0.06569 86 4YY 0.00000 0.03206 -0.01196 -0.01620 -0.06014 87 4ZZ 0.00000 -0.00010 0.02015 0.00006 0.03146 88 4XY 0.00000 -0.06714 -0.01287 -0.00127 -0.04760 89 4XZ 0.01142 -0.00001 0.00002 0.00000 0.00001 90 4YZ 0.01071 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00005 -0.17564 0.15750 0.00043 -0.32143 92 2S -0.00029 0.18748 -1.18594 -0.00326 0.00797 93 3PX 0.00000 -0.00286 -0.01263 0.00601 0.01385 94 3PY 0.00000 0.00086 0.00378 0.01989 -0.00422 95 3PZ 0.00297 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00003 -0.17582 -0.15718 -0.00052 -0.32104 97 2S 0.00027 0.18955 1.18550 0.00335 0.00780 98 3PX 0.00000 -0.00067 0.00294 0.02024 0.00326 99 3PY 0.00000 0.00289 -0.01286 0.00467 -0.01408 100 3PZ 0.00297 0.00000 0.00001 0.00000 0.00000 101 9 H 1S 0.00005 -0.17556 0.15751 0.00049 -0.32153 102 2S -0.00028 0.18747 -1.18591 -0.00347 0.00802 103 3PX 0.00000 0.00218 0.00959 0.01422 -0.01056 104 3PY 0.00000 0.00204 0.00906 -0.01514 -0.00991 105 3PZ 0.00297 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00002 -0.17590 -0.15719 -0.00053 -0.32143 107 2S 0.00028 0.18947 1.18563 0.00342 0.00795 108 3PX 0.00000 0.00284 -0.01261 -0.00608 -0.01384 109 3PY 0.00000 -0.00087 0.00389 -0.01987 0.00424 110 3PZ 0.00297 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00004 -0.17556 0.15746 0.00042 -0.32104 112 2S -0.00030 0.18756 -1.18582 -0.00331 0.00780 113 3PX 0.00000 0.00069 0.00304 -0.02023 -0.00329 114 3PY 0.00000 -0.00291 -0.01283 -0.00474 0.01408 115 3PZ 0.00297 0.00000 -0.00001 0.00000 0.00000 116 12 H 1S -0.00002 -0.17582 -0.15723 -0.00048 -0.32153 117 2S 0.00029 0.18947 1.18560 0.00321 0.00802 118 3PX 0.00000 -0.00218 0.00967 -0.01417 0.01058 119 3PY 0.00000 -0.00202 0.00898 0.01520 0.00989 120 3PZ 0.00297 0.00000 -0.00001 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.59545 0.59549 0.59903 0.59904 0.62107 1 1 C 1S -0.00006 -0.00001 -0.04392 -0.05453 0.03100 2 2S -0.00004 -0.00001 0.05316 0.06503 0.28053 3 2PX 0.00015 -0.00010 0.01050 0.25606 -0.07678 4 2PY -0.00012 -0.00017 -0.42972 0.26813 -0.33089 5 2PZ 0.32144 -0.51440 -0.00011 -0.00019 0.00006 6 3S 0.00082 0.00050 -0.08701 -0.10862 -0.17182 7 3PX 0.00050 0.00049 0.12854 -0.11593 0.09979 8 3PY -0.00010 0.00012 0.44354 -0.35743 0.45063 9 3PZ -0.31934 0.51092 0.00009 0.00021 -0.00005 10 4XX -0.00005 0.00000 -0.02365 -0.04681 0.08475 11 4YY -0.00007 0.00001 -0.06839 -0.06768 0.05829 12 4ZZ 0.00005 0.00000 0.03709 0.04606 -0.03759 13 4XY 0.00000 0.00001 0.00382 -0.02521 0.01710 14 4XZ 0.01622 -0.04400 -0.00001 -0.00001 0.00000 15 4YZ -0.03411 -0.00485 0.00002 0.00000 -0.00002 16 2 C 1S 0.00003 -0.00001 -0.02510 0.06539 -0.01364 17 2S -0.00007 -0.00009 0.03078 -0.07765 -0.12457 18 2PX 0.00030 -0.00008 0.49455 0.13966 -0.43053 19 2PY 0.00013 -0.00003 0.03576 0.23836 -0.08952 20 2PZ -0.28492 -0.53548 0.00010 -0.00017 -0.00002 21 3S -0.00079 -0.00050 -0.04953 0.12928 0.07642 22 3PX -0.00052 0.00000 -0.54132 -0.20846 0.58470 23 3PY 0.00053 0.00039 -0.12255 -0.05761 0.11970 24 3PZ 0.28307 0.53183 -0.00011 0.00013 0.00001 25 4XX -0.00001 -0.00004 -0.04291 0.08786 -0.01920 26 4YY 0.00001 -0.00003 -0.00960 0.04953 -0.04400 27 4ZZ -0.00001 0.00002 0.02118 -0.05527 0.01658 28 4XY 0.00001 -0.00001 0.01401 0.02001 -0.02576 29 4XZ -0.03342 0.00544 0.00001 0.00001 -0.00001 30 4YZ 0.01537 0.04476 0.00000 0.00001 0.00001 31 3 C 1S 0.00000 -0.00003 0.06919 -0.01075 -0.04497 32 2S 0.00013 -0.00001 -0.08312 0.01433 -0.40475 33 2PX 0.00007 0.00012 0.09852 -0.37883 -0.04585 34 2PY -0.00001 -0.00021 0.20538 0.35611 0.09611 35 2PZ -0.60622 -0.02119 0.00019 -0.00004 -0.00018 36 3S 0.00083 0.00048 0.13767 -0.02210 0.24714 37 3PX -0.00057 -0.00045 0.05782 0.40276 0.05676 38 3PY -0.00042 -0.00002 -0.07506 -0.42844 -0.13495 39 3PZ 0.60214 0.02115 -0.00016 0.00005 0.00020 40 4XX 0.00003 -0.00001 0.06774 -0.03010 -0.10961 41 4YY 0.00004 -0.00003 0.07739 0.00790 -0.09740 42 4ZZ -0.00001 0.00002 -0.05843 0.00901 0.05445 43 4XY -0.00003 0.00000 -0.03016 0.00632 -0.00402 44 4XZ 0.03424 0.02370 0.00000 0.00001 -0.00001 45 4YZ 0.03359 -0.02287 -0.00001 -0.00001 0.00000 46 4 C 1S 0.00003 0.00005 -0.04408 -0.05441 -0.03127 47 2S 0.00001 -0.00006 0.05165 0.06628 -0.28022 48 2PX 0.00012 0.00013 -0.01006 -0.25558 -0.07800 49 2PY 0.00025 -0.00005 0.43107 -0.26641 -0.33240 50 2PZ -0.32128 0.51450 0.00020 0.00014 -0.00012 51 3S -0.00083 -0.00036 -0.08694 -0.10844 0.17141 52 3PX 0.00053 0.00031 -0.12938 0.11483 0.10048 53 3PY -0.00049 -0.00004 -0.44613 0.35420 0.45243 54 3PZ 0.31904 -0.51111 -0.00023 -0.00012 0.00012 55 4XX 0.00003 0.00003 -0.02398 -0.04647 -0.08500 56 4YY 0.00001 0.00004 -0.06878 -0.06743 -0.05865 57 4ZZ -0.00002 -0.00003 0.03728 0.04591 0.03781 58 4XY 0.00001 0.00001 0.00388 -0.02513 -0.01724 59 4XZ 0.01620 -0.04402 -0.00001 -0.00002 0.00001 60 4YZ -0.03409 -0.00486 0.00001 -0.00001 -0.00001 61 5 C 1S -0.00005 -0.00003 -0.02528 0.06532 0.01398 62 2S 0.00003 0.00011 0.02897 -0.07835 0.12417 63 2PX -0.00009 0.00006 -0.49533 -0.13755 -0.43109 64 2PY 0.00015 0.00018 -0.03601 -0.23790 -0.09062 65 2PZ 0.28475 0.53556 -0.00007 0.00022 -0.00001 66 3S 0.00080 0.00042 -0.04964 0.12911 -0.07587 67 3PX -0.00009 -0.00017 0.54286 0.20448 0.58543 68 3PY 0.00051 0.00020 0.12285 0.05656 0.12008 69 3PZ -0.28275 -0.53200 0.00007 -0.00026 0.00003 70 4XX -0.00004 -0.00002 -0.04335 0.08774 0.01971 71 4YY -0.00004 -0.00001 -0.01002 0.04931 0.04427 72 4ZZ 0.00004 0.00002 0.02141 -0.05518 -0.01687 73 4XY 0.00001 -0.00001 0.01405 0.01991 0.02587 74 4XZ -0.03341 0.00546 0.00002 -0.00001 -0.00001 75 4YZ 0.01535 0.04478 -0.00001 0.00002 0.00000 76 6 C 1S 0.00005 0.00003 0.06915 -0.01095 0.04489 77 2S -0.00025 -0.00002 -0.08341 0.01240 0.40484 78 2PX -0.00010 -0.00013 -0.10005 0.37904 -0.04393 79 2PY -0.00020 0.00005 -0.20374 -0.35641 0.09437 80 2PZ 0.60622 0.02100 -0.00029 0.00001 0.00027 81 3S -0.00059 -0.00045 0.13774 -0.02197 -0.24727 82 3PX -0.00044 -0.00020 -0.05485 -0.40315 0.05475 83 3PY -0.00027 -0.00030 0.07196 0.42902 -0.13291 84 3PZ -0.60216 -0.02079 0.00032 0.00000 -0.00031 85 4XX 0.00001 0.00003 0.06777 -0.03059 0.10942 86 4YY 0.00002 0.00001 0.07722 0.00745 0.09741 87 4ZZ -0.00003 -0.00002 -0.05839 0.00926 -0.05438 88 4XY -0.00001 0.00000 -0.03016 0.00631 0.00407 89 4XZ 0.03423 0.02368 -0.00002 0.00001 0.00000 90 4YZ 0.03361 -0.02288 -0.00002 0.00000 0.00001 91 7 H 1S -0.00022 -0.00001 -0.15106 -0.18762 0.20716 92 2S 0.00030 0.00018 0.05892 0.07299 -0.01981 93 3PX 0.00001 0.00000 0.01056 0.00698 -0.01930 94 3PY 0.00000 0.00000 0.00764 -0.01087 0.00107 95 3PZ -0.00387 0.00619 0.00000 0.00000 0.00000 96 8 H 1S 0.00002 -0.00008 -0.08620 0.22554 -0.09150 97 2S -0.00030 -0.00016 0.03371 -0.08761 0.00875 98 3PX 0.00000 0.00000 -0.01111 -0.00734 -0.00389 99 3PY 0.00000 -0.00001 -0.00719 0.01041 -0.00944 100 3PZ 0.00343 0.00644 0.00000 0.00000 0.00000 101 9 H 1S 0.00006 -0.00009 0.23805 -0.03627 -0.29982 102 2S 0.00031 0.00018 -0.09276 0.01443 0.02863 103 3PX 0.00000 -0.00001 0.01050 0.00763 -0.02072 104 3PY 0.00000 0.00000 0.00701 -0.01090 -0.01759 105 3PZ 0.00729 0.00026 0.00000 0.00000 0.00000 106 10 H 1S 0.00006 0.00012 -0.15219 -0.18670 -0.20808 107 2S -0.00030 -0.00020 0.05899 0.07299 0.02004 108 3PX 0.00000 0.00001 -0.01065 -0.00689 -0.01933 109 3PY -0.00001 0.00000 -0.00760 0.01086 0.00112 110 3PZ 0.00386 -0.00619 0.00000 0.00000 0.00000 111 11 H 1S -0.00016 -0.00008 -0.08754 0.22502 0.09270 112 2S 0.00030 0.00017 0.03373 -0.08763 -0.00904 113 3PX 0.00000 0.00000 0.01108 0.00734 -0.00385 114 3PY 0.00001 0.00000 0.00730 -0.01036 -0.00949 115 3PZ -0.00342 -0.00645 0.00000 -0.00001 0.00000 116 12 H 1S 0.00008 0.00006 0.23783 -0.03773 0.29955 117 2S -0.00032 -0.00018 -0.09274 0.01453 -0.02858 118 3PX 0.00000 0.00000 -0.01049 -0.00754 -0.02075 119 3PY 0.00000 -0.00001 -0.00698 0.01099 -0.01753 120 3PZ -0.00729 -0.00025 0.00001 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.62109 0.66238 0.66240 0.73881 0.82120 1 1 C 1S -0.03403 0.00000 0.00001 0.00000 -0.00307 2 2S -0.30533 0.00002 0.00007 -0.00002 0.00944 3 2PX -0.11393 -0.00007 0.00002 -0.00001 -0.05984 4 2PY -0.29237 -0.00008 0.00004 0.00009 -0.00070 5 2PZ 0.00006 -0.54948 0.30978 -0.44799 0.00000 6 3S 0.18628 0.00004 0.00003 0.00027 0.06834 7 3PX 0.15992 0.00014 0.00007 0.00018 0.19058 8 3PY 0.39496 -0.00012 0.00007 -0.00027 -0.22295 9 3PZ -0.00006 0.89988 -0.50721 1.15247 0.00006 10 4XX -0.07054 0.00001 0.00002 0.00000 -0.03887 11 4YY -0.08590 0.00000 0.00002 0.00001 0.03618 12 4ZZ 0.04118 0.00000 -0.00002 0.00000 0.00253 13 4XY 0.01924 0.00001 0.00000 0.00000 -0.05051 14 4XZ 0.00002 -0.00809 0.01367 0.00097 -0.00002 15 4YZ 0.00001 0.01646 0.02072 -0.00030 0.00000 16 2 C 1S -0.04397 0.00000 0.00000 0.00001 -0.02596 17 2S -0.39546 0.00003 0.00006 -0.00001 0.07959 18 2PX 0.12886 -0.00003 -0.00005 0.00005 -0.09891 19 2PY 0.06220 -0.00003 -0.00002 -0.00004 0.47177 20 2PZ 0.00011 0.54286 0.32128 0.44801 -0.00001 21 3S 0.24172 -0.00018 -0.00010 -0.00005 0.57313 22 3PX -0.17283 -0.00023 0.00024 -0.00017 0.56210 23 3PY -0.09138 0.00009 0.00008 0.00028 -2.00961 24 3PZ -0.00012 -0.88902 -0.52603 -1.15251 0.00006 25 4XX -0.10134 -0.00001 0.00001 0.00001 0.05535 26 4YY -0.10099 -0.00001 0.00001 0.00000 -0.07841 27 4ZZ 0.05324 0.00000 -0.00001 0.00000 0.02151 28 4XY 0.01029 0.00000 0.00000 0.00001 -0.00500 29 4XZ -0.00001 0.01634 -0.02125 -0.00024 0.00000 30 4YZ 0.00000 -0.00890 -0.01246 0.00099 0.00002 31 3 C 1S -0.00982 0.00000 0.00000 0.00001 0.02904 32 2S -0.09029 0.00003 0.00006 -0.00003 -0.08904 33 2PX 0.31307 0.00000 0.00006 0.00000 -0.38849 34 2PY -0.32332 0.00002 -0.00001 0.00006 -0.37390 35 2PZ 0.00001 0.00651 -0.63067 -0.44799 -0.00007 36 3S 0.05514 0.00002 -0.00014 0.00047 -0.64107 37 3PX -0.42551 -0.00023 -0.00003 -0.00012 1.74767 38 3PY 0.43812 0.00016 -0.00009 -0.00025 1.54583 39 3PZ 0.00001 -0.01072 1.03285 1.15248 0.00024 40 4XX 0.00315 0.00002 0.00000 0.00001 -0.00654 41 4YY -0.04880 0.00000 -0.00001 0.00001 0.03234 42 4ZZ 0.01196 -0.00001 0.00000 -0.00001 -0.02406 43 4XY -0.00308 0.00000 0.00000 -0.00001 0.07671 44 4XZ -0.00001 -0.01878 0.01029 -0.00075 0.00002 45 4YZ 0.00000 0.01984 0.01005 -0.00069 0.00002 46 4 C 1S 0.03379 0.00000 0.00001 0.00000 -0.00310 47 2S 0.30561 0.00006 0.00005 0.00000 0.00940 48 2PX -0.11401 0.00003 -0.00002 -0.00002 0.06016 49 2PY -0.29036 0.00008 -0.00009 0.00009 0.00060 50 2PZ -0.00001 -0.54960 0.30957 0.44799 -0.00001 51 3S -0.18666 0.00004 -0.00001 -0.00023 0.06784 52 3PX 0.15939 -0.00006 -0.00005 0.00021 -0.19131 53 3PY 0.39279 0.00015 0.00004 -0.00027 0.22312 54 3PZ -0.00001 0.90001 -0.50695 -1.15249 0.00005 55 4XX 0.07039 0.00002 0.00001 -0.00001 -0.03901 56 4YY 0.08550 0.00001 0.00002 -0.00001 0.03621 57 4ZZ -0.04098 -0.00001 -0.00001 0.00001 0.00258 58 4XY -0.01924 0.00001 0.00000 0.00001 -0.05045 59 4XZ 0.00001 0.00808 -0.01367 0.00097 0.00002 60 4YZ 0.00001 -0.01648 -0.02071 -0.00029 -0.00001 61 5 C 1S 0.04387 0.00000 0.00001 -0.00001 -0.02598 62 2S 0.39559 0.00006 0.00008 -0.00001 0.07951 63 2PX 0.12637 0.00005 0.00000 0.00005 0.09906 64 2PY 0.06192 0.00006 0.00002 -0.00002 -0.47192 65 2PZ -0.00017 0.54298 0.32107 -0.44802 0.00003 66 3S -0.24191 -0.00015 -0.00006 0.00008 0.57313 67 3PX -0.17030 0.00018 -0.00013 -0.00016 -0.56258 68 3PY -0.09085 -0.00014 -0.00006 0.00022 2.01008 69 3PZ 0.00020 -0.88916 -0.52580 1.15252 0.00000 70 4XX 0.10113 0.00000 0.00001 -0.00001 0.05538 71 4YY 0.10096 0.00001 0.00002 -0.00001 -0.07848 72 4ZZ -0.05315 0.00000 -0.00001 0.00001 0.02153 73 4XY -0.01021 -0.00001 0.00000 0.00000 -0.00500 74 4XZ -0.00001 -0.01636 0.02123 -0.00022 0.00000 75 4YZ -0.00001 0.00890 0.01246 0.00099 -0.00002 76 6 C 1S 0.01017 0.00000 0.00000 -0.00001 0.02906 77 2S 0.08988 0.00003 0.00011 0.00001 -0.08909 78 2PX 0.31275 0.00004 -0.00002 0.00000 0.38874 79 2PY -0.32437 -0.00005 0.00006 0.00005 0.37400 80 2PZ 0.00001 0.00677 -0.63066 0.44798 0.00000 81 3S -0.05459 0.00001 -0.00013 -0.00042 -0.64097 82 3PX -0.42587 0.00015 -0.00005 -0.00010 -1.74838 83 3PY 0.43879 -0.00009 0.00002 -0.00022 -1.54609 84 3PZ -0.00003 -0.01101 1.03285 -1.15247 0.00009 85 4XX -0.00279 0.00001 0.00002 -0.00001 -0.00653 86 4YY 0.04923 0.00000 0.00001 -0.00002 0.03237 87 4ZZ -0.01226 -0.00001 -0.00001 0.00002 -0.02409 88 4XY 0.00291 0.00000 0.00001 0.00000 0.07678 89 4XZ -0.00001 0.01877 -0.01031 -0.00074 -0.00001 90 4YZ 0.00000 -0.01984 -0.01002 -0.00070 -0.00002 91 7 H 1S -0.22662 0.00002 0.00009 0.00000 -0.03351 92 2S 0.02168 0.00006 0.00000 0.00007 0.17287 93 3PX 0.01841 0.00000 -0.00001 0.00000 0.00387 94 3PY -0.00995 -0.00001 0.00000 0.00000 -0.01399 95 3PZ 0.00000 0.00792 -0.00446 0.01694 0.00001 96 8 H 1S -0.29309 -0.00002 0.00003 0.00000 -0.28314 97 2S 0.02808 -0.00005 -0.00001 -0.00014 1.46031 98 3PX 0.00780 0.00000 0.00000 0.00000 0.02184 99 3PY -0.02542 0.00000 0.00000 0.00001 -0.06228 100 3PZ 0.00000 -0.00782 -0.00463 -0.01693 0.00001 101 9 H 1S -0.06608 0.00004 -0.00001 0.00002 0.31675 102 2S 0.00619 0.00002 0.00002 0.00003 -1.63379 103 3PX -0.00025 0.00000 0.00000 0.00000 0.05708 104 3PY -0.00853 0.00000 0.00000 0.00000 0.04643 105 3PZ 0.00000 -0.00009 0.00909 0.01693 0.00001 106 10 H 1S 0.22579 0.00005 0.00005 -0.00002 -0.03372 107 2S -0.02147 0.00003 0.00002 -0.00009 0.17390 108 3PX 0.01835 0.00000 0.00000 0.00000 -0.00392 109 3PY -0.00998 0.00000 0.00000 0.00000 0.01400 110 3PZ 0.00000 0.00792 -0.00446 -0.01694 0.00001 111 11 H 1S 0.29272 0.00002 0.00006 -0.00002 -0.28322 112 2S -0.02798 -0.00007 -0.00002 0.00010 1.46087 113 3PX 0.00785 0.00001 0.00000 0.00000 -0.02185 114 3PY -0.02539 0.00000 -0.00001 0.00001 0.06230 115 3PZ 0.00000 -0.00782 -0.00462 0.01693 0.00001 116 12 H 1S 0.06729 0.00003 0.00004 -0.00005 0.31689 117 2S -0.00650 0.00002 -0.00001 -0.00003 -1.63452 118 3PX -0.00030 0.00000 0.00000 0.00000 -0.05710 119 3PY -0.00856 -0.00001 0.00000 0.00000 -0.04646 120 3PZ 0.00000 -0.00010 0.00909 -0.01693 0.00001 51 52 53 54 55 V V V V V Eigenvalues -- 0.82120 0.82674 0.84559 0.84560 0.92460 1 1 C 1S -0.03177 -0.00395 0.01373 -0.02071 -0.00160 2 2S 0.09738 -0.01249 -0.20758 0.31335 -0.37412 3 2PX -0.56387 -0.48636 0.27482 -0.36717 0.35559 4 2PY 0.17307 0.14775 -0.00433 0.16410 -0.10801 5 2PZ 0.00006 0.00005 -0.00003 0.00003 -0.00001 6 3S 0.70163 2.48907 0.30641 -0.46205 0.91034 7 3PX 2.44595 3.03720 -0.77149 0.86829 -0.55718 8 3PY -0.72694 -0.92222 -0.25692 -0.58968 0.16918 9 3PZ -0.00014 -0.00017 0.00009 -0.00005 0.00003 10 4XX -0.07011 0.01516 0.06193 -0.11787 0.05471 11 4YY 0.04189 0.04771 -0.03350 0.07503 -0.05479 12 4ZZ 0.02632 -0.01984 -0.02827 0.04265 -0.03079 13 4XY 0.05102 0.01257 -0.06495 0.05592 -0.04235 14 4XZ 0.00001 -0.00001 0.00000 0.00001 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01856 0.00395 -0.01108 -0.02225 -0.00159 17 2S -0.05682 0.01243 0.16739 0.33651 -0.37417 18 2PX 0.09246 0.11520 0.03097 -0.13665 0.08425 19 2PY -0.33237 -0.49513 0.22593 0.40820 -0.36200 20 2PZ 0.00000 -0.00007 0.00000 -0.00001 0.00000 21 3S -0.41017 -2.48931 -0.24720 -0.49620 0.91049 22 3PX -0.21223 -0.71906 -0.37056 0.48896 -0.13206 23 3PY 1.48148 3.09185 -0.63539 -0.99140 0.56720 24 3PZ -0.00001 0.00002 0.00000 0.00005 0.00000 25 4XX -0.00839 -0.04903 0.03027 0.08496 -0.05916 26 4YY 0.02489 -0.01385 -0.05322 -0.13098 0.05908 27 4ZZ -0.01539 0.01983 0.02281 0.04581 -0.03080 28 4XY -0.06967 -0.00997 0.05166 0.04743 -0.03363 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00001 31 3 C 1S 0.01323 -0.00396 -0.02480 -0.00154 -0.00159 32 2S -0.04045 -0.01243 0.37512 0.02308 -0.37406 33 2PX -0.19031 0.37132 0.35268 -0.04061 -0.27137 34 2PY -0.15551 0.34756 0.32226 0.08624 -0.25396 35 2PZ -0.00003 0.00002 0.00005 0.00000 -0.00001 36 3S -0.29058 2.48948 -0.55334 -0.03442 0.91008 37 3PX 0.67533 -2.31809 -0.89997 0.33110 0.42530 38 3PY 0.82990 -2.17014 -0.79421 -0.46118 0.39790 39 3PZ 0.00007 -0.00030 -0.00014 0.00001 0.00004 40 4XX 0.06010 0.03011 -0.03265 -0.02628 0.00435 41 4YY -0.04828 0.03274 -0.01868 0.02306 -0.00443 42 4ZZ -0.01098 -0.01982 0.05107 0.00316 -0.03080 43 4XY 0.03011 -0.02261 -0.14784 -0.00724 0.07593 44 4XZ 0.00000 0.00001 -0.00001 0.00000 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 46 4 C 1S -0.03176 0.00397 -0.01373 0.02071 -0.00159 47 2S 0.09738 0.01242 0.20770 -0.31325 -0.37403 48 2PX 0.56347 -0.48673 0.27525 -0.36695 -0.35559 49 2PY -0.17306 0.14791 -0.00437 0.16390 0.10800 50 2PZ 0.00000 -0.00002 0.00001 0.00001 0.00000 51 3S 0.70007 -2.48950 -0.30591 0.46231 0.90997 52 3PX -2.44377 3.03857 -0.77292 0.86760 0.55719 53 3PY 0.72665 -0.92374 -0.25676 -0.58909 -0.16902 54 3PZ -0.00002 0.00011 -0.00002 -0.00003 0.00000 55 4XX -0.07011 -0.01511 -0.06193 0.11785 0.05476 56 4YY 0.04187 -0.04774 0.03356 -0.07497 -0.05482 57 4ZZ 0.02633 0.01982 0.02826 -0.04266 -0.03080 58 4XY 0.05098 -0.01261 0.06501 -0.05592 -0.04232 59 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 61 5 C 1S 0.01854 -0.00396 0.01107 0.02225 -0.00159 62 2S -0.05687 -0.01240 -0.16754 -0.33643 -0.37413 63 2PX -0.09240 0.11531 0.03091 -0.13648 -0.08430 64 2PY 0.33175 -0.49530 0.22646 0.40803 0.36201 65 2PZ -0.00003 0.00009 -0.00002 -0.00002 -0.00001 66 3S -0.40886 2.48958 0.24660 0.49640 0.91028 67 3PX 0.21185 -0.72024 -0.37031 0.48845 0.13231 68 3PY -1.47873 3.09248 -0.63723 -0.99085 -0.56725 69 3PZ 0.00005 -0.00005 0.00004 0.00003 0.00002 70 4XX -0.00833 0.04902 -0.03036 -0.08491 -0.05919 71 4YY 0.02479 0.01385 0.05325 0.13096 0.05912 72 4ZZ -0.01536 -0.01983 -0.02280 -0.04582 -0.03081 73 4XY -0.06961 0.01003 -0.05171 -0.04744 -0.03358 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 76 6 C 1S 0.01320 0.00395 0.02480 0.00153 -0.00160 77 2S -0.04047 0.01245 -0.37511 -0.02322 -0.37411 78 2PX 0.19034 0.37122 0.35251 -0.04029 0.27132 79 2PY 0.15548 0.34740 0.32230 0.08656 0.25399 80 2PZ 0.00001 0.00003 0.00000 0.00001 0.00000 81 3S -0.29252 -2.48925 0.55347 0.03390 0.91037 82 3PX -0.67629 -2.31828 -0.89935 0.33007 -0.42494 83 3PY -0.83062 -2.16874 -0.79428 -0.46219 -0.39814 84 3PZ 0.00001 0.00020 0.00001 -0.00002 -0.00001 85 4XX 0.06002 -0.03014 0.03268 0.02625 0.00431 86 4YY -0.04833 -0.03272 0.01865 -0.02311 -0.00440 87 4ZZ -0.01092 0.01983 -0.05107 -0.00315 -0.03079 88 4XY 0.03002 0.02259 0.14783 0.00731 0.07593 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 91 7 H 1S -0.34647 -0.09590 0.20641 -0.31160 0.24932 92 2S 1.78739 1.47904 -0.78758 1.18912 -0.87878 93 3PX 0.07718 0.04789 -0.04768 0.05786 -0.05050 94 3PY -0.02220 -0.01454 -0.00890 -0.03309 0.01535 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.20242 0.09595 -0.16645 -0.33469 0.24937 97 2S -1.04443 -1.47915 0.63504 1.27718 -0.87892 98 3PX -0.00088 -0.01135 -0.01554 0.02749 -0.01197 99 3PY 0.04797 0.04875 -0.03925 -0.06525 0.05141 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.14414 -0.09610 -0.37308 -0.02294 0.24934 102 2S -0.74315 1.47994 1.42370 0.08742 -0.87884 103 3PX 0.01672 -0.03657 -0.05794 0.01482 0.03854 104 3PY 0.03100 -0.03423 -0.05194 -0.02284 0.03606 105 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 106 10 H 1S -0.34637 0.09614 -0.20660 0.31148 0.24934 107 2S 1.78628 -1.48028 0.78856 -1.18853 -0.87875 108 3PX -0.07714 0.04794 -0.04773 0.05783 0.05050 109 3PY 0.02219 -0.01456 -0.00890 -0.03306 -0.01534 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 11 H 1S 0.20220 -0.09606 0.16669 0.33460 0.24939 112 2S -1.04260 1.47974 -0.63633 -1.27671 -0.87898 113 3PX 0.00086 -0.01135 -0.01554 0.02746 0.01196 114 3PY -0.04790 0.04878 -0.03931 -0.06524 -0.05141 115 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 12 H 1S 0.14401 0.09599 0.37303 0.02313 0.24932 117 2S -0.74307 -1.47936 -1.42342 -0.08842 -0.87879 118 3PX -0.01671 -0.03656 -0.05792 0.01479 -0.03853 119 3PY -0.03099 -0.03420 -0.05195 -0.02287 -0.03607 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.93474 0.93476 0.95852 1.07536 1.07537 1 1 C 1S 0.00023 0.01624 0.00002 0.00524 -0.03920 2 2S 0.01113 0.85214 -0.00002 0.15042 -1.12511 3 2PX 0.14122 -0.01723 0.15103 0.03837 0.03911 4 2PY 0.46574 -0.00129 0.49743 0.14098 0.00860 5 2PZ 0.00001 0.00001 -0.00006 0.00000 -0.00002 6 3S -0.04601 -3.57355 0.00057 -0.56126 4.21859 7 3PX -0.83865 0.04804 -1.26471 -0.30760 -0.06588 8 3PY -2.76232 0.02389 -4.16257 -1.01956 -0.13043 9 3PZ 0.00000 -0.00003 0.00043 -0.00001 0.00006 10 4XX -0.03604 0.12003 -0.03628 -0.01573 -0.12564 11 4YY 0.03762 -0.00125 0.03632 0.03326 -0.00511 12 4ZZ -0.00018 -0.01296 -0.00001 -0.00082 0.00578 13 4XY -0.06541 -0.04565 -0.06256 -0.06074 0.03596 14 4XZ 0.00001 -0.00001 0.00000 -0.00001 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00002 16 2 C 1S -0.01397 0.00828 -0.00003 -0.03656 0.01507 17 2S -0.73267 0.43527 -0.00005 -1.04945 0.43257 18 2PX 0.24542 0.40567 0.50636 -0.04742 -0.13571 19 2PY 0.04283 0.10276 0.11776 -0.04458 -0.01820 20 2PZ -0.00005 0.00002 0.00003 -0.00002 0.00001 21 3S 3.07203 -1.82608 -0.00054 3.93554 -1.61921 22 3PX -1.44486 -2.41252 -4.23731 0.39546 0.96965 23 3PY -0.30164 -0.58177 -0.98604 0.11652 0.21702 24 3PZ 0.00022 -0.00012 -0.00021 0.00015 -0.00006 25 4XX -0.01049 -0.02854 -0.02883 0.00520 0.02561 26 4YY -0.09165 0.08918 0.02877 -0.12715 0.02470 27 4ZZ 0.01115 -0.00661 0.00002 0.00539 -0.00227 28 4XY 0.06747 0.04131 0.06755 0.00924 -0.06858 29 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 31 3 C 1S -0.01418 -0.00792 0.00003 0.03133 0.02413 32 2S -0.74361 -0.41647 0.00022 0.89912 0.69283 33 2PX -0.17286 0.28443 0.35531 -0.04103 0.09516 34 2PY 0.16403 -0.31534 -0.37951 0.08499 -0.07073 35 2PZ 0.00004 0.00002 0.00003 0.00000 0.00000 36 3S 3.11782 1.74691 0.00010 -3.37269 -2.59550 37 3PX 0.98928 -1.70710 -2.97278 0.43433 -0.59140 38 3PY -1.00708 1.85183 3.17654 -0.49452 0.61106 39 3PZ -0.00020 -0.00011 -0.00021 0.00005 0.00004 40 4XX -0.08894 0.02747 0.06511 0.02059 0.08875 41 4YY -0.01472 -0.08548 -0.06503 0.08389 -0.00819 42 4ZZ 0.01131 0.00631 -0.00002 -0.00459 -0.00361 43 4XY -0.07021 -0.04530 -0.00500 0.06483 0.04421 44 4XZ -0.00001 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 4 C 1S -0.00018 -0.01624 -0.00003 0.00523 -0.03920 47 2S -0.01064 -0.85219 -0.00009 0.15007 -1.12516 48 2PX 0.14140 -0.01726 -0.15120 -0.03763 -0.03895 49 2PY 0.46564 -0.00123 -0.49743 -0.14123 -0.00841 50 2PZ -0.00001 0.00000 -0.00006 -0.00001 0.00000 51 3S 0.04531 3.57367 -0.00055 -0.56543 4.21811 52 3PX -0.83889 0.04823 1.26478 0.30523 0.06446 53 3PY -2.76185 0.02428 4.16285 1.02082 0.12703 54 3PZ 0.00001 0.00001 0.00041 0.00001 0.00002 55 4XX 0.03607 -0.12000 -0.03631 -0.01563 -0.12564 56 4YY -0.03751 0.00122 0.03624 0.03303 -0.00513 57 4ZZ 0.00014 0.01296 0.00003 -0.00072 0.00580 58 4XY 0.06543 0.04569 -0.06259 -0.06086 0.03593 59 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00001 60 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 61 5 C 1S 0.01394 -0.00832 0.00002 -0.03656 0.01506 62 2S 0.73241 -0.43574 0.00001 -1.04957 0.43224 63 2PX 0.24541 0.40556 -0.50637 0.04728 0.13596 64 2PY 0.04294 0.10296 -0.11794 0.04424 0.01752 65 2PZ 0.00005 -0.00002 0.00003 -0.00004 0.00001 66 3S -3.07166 1.82681 0.00061 3.93396 -1.62306 67 3PX -1.44428 -2.41236 4.23758 -0.39229 -0.97162 68 3PY -0.30167 -0.58213 0.98613 -0.11480 -0.21499 69 3PZ -0.00022 0.00013 -0.00022 0.00016 -0.00007 70 4XX 0.01045 0.02843 -0.02875 0.00511 0.02539 71 4YY 0.09162 -0.08919 0.02879 -0.12712 0.02481 72 4ZZ -0.01113 0.00664 -0.00002 0.00542 -0.00218 73 4XY -0.06751 -0.04130 0.06757 0.00919 -0.06867 74 4XZ -0.00001 0.00000 0.00000 -0.00002 -0.00001 75 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00001 76 6 C 1S 0.01416 0.00796 -0.00002 0.03133 0.02413 77 2S 0.74336 0.41685 0.00004 0.89935 0.69257 78 2PX -0.17286 0.28430 -0.35518 0.04126 -0.09570 79 2PY 0.16418 -0.31539 0.37962 -0.08453 0.07040 80 2PZ -0.00004 -0.00002 0.00003 -0.00003 -0.00002 81 3S -3.11746 -1.74742 -0.00042 -3.37007 -2.59883 82 3PX 0.98924 -1.70687 2.97278 -0.43351 0.59446 83 3PY -1.00738 1.85193 -3.17651 0.49125 -0.61124 84 3PZ 0.00022 0.00012 -0.00020 0.00011 0.00008 85 4XX 0.08895 -0.02739 0.06505 0.02060 0.08870 86 4YY 0.01464 0.08552 -0.06509 0.08395 -0.00824 87 4ZZ -0.01129 -0.00635 0.00002 -0.00466 -0.00353 88 4XY 0.07023 0.04526 -0.00498 0.06469 0.04440 89 4XZ -0.00001 0.00000 0.00000 0.00002 -0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00002 91 7 H 1S 0.00135 0.10641 0.00000 0.03922 -0.29690 92 2S 0.00435 0.32111 0.00008 0.07324 -0.55332 93 3PX -0.00114 0.02380 0.00047 -0.00446 -0.02416 94 3PY -0.00490 -0.00716 0.00152 -0.02572 0.00367 95 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 96 8 H 1S -0.09146 0.05443 -0.00006 -0.27710 0.11368 97 2S -0.27622 0.16376 -0.00009 -0.51626 0.21202 98 3PX -0.00734 -0.00133 0.00156 0.00463 0.02562 99 3PY 0.02024 -0.01333 0.00037 0.02424 -0.00356 100 3PZ 0.00001 0.00000 0.00000 0.00001 0.00000 101 9 H 1S -0.09277 -0.05197 0.00006 0.23752 0.18240 102 2S -0.28043 -0.15672 0.00024 0.44256 0.34009 103 3PX 0.01752 0.00587 0.00108 -0.00319 -0.02499 104 3PY 0.01304 0.01149 -0.00118 -0.02489 0.00493 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00134 -0.10637 -0.00007 0.04013 -0.29678 107 2S -0.00367 -0.32123 -0.00012 0.07450 -0.55316 108 3PX -0.00118 0.02381 -0.00045 0.00443 0.02413 109 3PY -0.00488 -0.00716 -0.00153 0.02574 -0.00377 110 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 111 11 H 1S 0.09146 -0.05441 0.00000 -0.27677 0.11450 112 2S 0.27588 -0.16446 0.00012 -0.51580 0.21319 113 3PX -0.00733 -0.00131 -0.00156 -0.00454 -0.02567 114 3PY 0.02022 -0.01337 -0.00035 -0.02421 0.00359 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.09277 0.05201 -0.00002 0.23697 0.18313 117 2S 0.28006 0.15721 0.00000 0.44176 0.34109 118 3PX 0.01751 0.00589 -0.00110 0.00323 0.02505 119 3PY 0.01302 0.01151 0.00116 0.02482 -0.00496 120 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 1.12588 1.12595 1.19930 1.25839 1.29783 1 1 C 1S 0.00147 0.00149 0.01130 0.00000 0.00001 2 2S 0.24642 0.24037 0.58335 0.00012 0.00035 3 2PX 0.31631 0.30154 0.05613 0.00019 0.00010 4 2PY -0.08742 -0.10076 -0.01716 -0.00006 0.00028 5 2PZ -0.00003 -0.00002 0.00003 -0.00003 -0.03985 6 3S 1.05059 1.01126 -0.79062 0.00085 -0.00129 7 3PX -0.76236 -1.32299 1.21836 -0.00065 -0.00012 8 3PY 1.28232 -0.68090 -0.37039 0.00027 0.00006 9 3PZ 0.00003 0.00011 -0.00011 0.00002 0.00095 10 4XX -0.03372 0.00270 0.08856 -0.00002 0.00010 11 4YY 0.10050 0.06223 0.01775 0.00002 -0.00006 12 4ZZ -0.03446 -0.03343 -0.02312 0.00001 -0.00002 13 4XY 0.00806 0.06840 -0.02736 0.00002 0.00008 14 4XZ 0.00007 0.00003 -0.00010 -0.09863 0.30521 15 4YZ 0.00008 0.00007 0.00005 -0.32413 -0.09288 16 2 C 1S -0.00047 0.00203 -0.01129 0.00000 0.00002 17 2S -0.08267 0.33411 -0.58343 0.00006 0.00032 18 2PX -0.01386 0.10341 -0.01339 0.00001 -0.00011 19 2PY 0.11088 -0.43082 0.05721 -0.00010 -0.00019 20 2PZ 0.00000 0.00000 -0.00005 -0.00004 -0.03984 21 3S -0.35912 1.41321 0.79014 0.00045 -0.00151 22 3PX 1.44887 0.00346 -0.28911 0.00068 -0.00065 23 3PY -0.04609 1.52969 1.23990 0.00052 0.00301 24 3PZ 0.00002 0.00005 0.00010 0.00003 0.00094 25 4XX -0.04888 0.11248 -0.01495 -0.00001 0.00001 26 4YY 0.02637 -0.02213 -0.09138 0.00001 -0.00005 27 4ZZ 0.01166 -0.04657 0.02312 0.00001 0.00004 28 4XY 0.03526 0.05256 0.02171 0.00006 0.00009 29 4XZ -0.00014 -0.00009 -0.00001 0.32995 0.07243 30 4YZ -0.00001 -0.00003 0.00004 0.07692 -0.31069 31 3 C 1S -0.00202 0.00053 0.01130 0.00000 -0.00002 32 2S -0.33133 0.09336 0.58336 -0.00006 -0.00034 33 2PX 0.32309 -0.08349 -0.04291 0.00006 0.00005 34 2PY 0.29764 -0.09399 -0.04003 0.00008 0.00024 35 2PZ 0.00004 -0.00001 -0.00002 -0.00005 -0.03985 36 3S -1.40119 0.40399 -0.79074 -0.00041 0.00147 37 3PX -0.80812 1.25561 -0.93036 0.00030 -0.00241 38 3PY -1.29676 -0.72677 -0.86948 -0.00081 -0.00225 39 3PZ -0.00003 0.00004 -0.00011 0.00003 0.00094 40 4XX -0.02701 0.05473 0.05598 0.00005 0.00009 41 4YY -0.06258 -0.02933 0.05034 -0.00005 -0.00002 42 4ZZ 0.04614 -0.01315 -0.02312 -0.00001 -0.00006 43 4XY 0.09097 -0.02962 0.04909 0.00001 0.00011 44 4XZ 0.00011 0.00008 0.00003 -0.23140 -0.23302 45 4YZ -0.00003 -0.00010 0.00004 0.24747 -0.21791 46 4 C 1S -0.00153 -0.00142 -0.01130 0.00000 -0.00001 47 2S -0.24795 -0.23879 -0.58337 -0.00012 -0.00029 48 2PX 0.31641 0.30155 0.05619 0.00019 -0.00008 49 2PY -0.08725 -0.10058 -0.01700 -0.00006 -0.00028 50 2PZ 0.00001 0.00000 0.00000 -0.00005 -0.03985 51 3S -1.04466 -1.01743 0.79075 -0.00086 0.00108 52 3PX -0.76339 -1.32298 1.21865 -0.00068 0.00009 53 3PY 1.28074 -0.68280 -0.36930 0.00011 0.00007 54 3PZ 0.00006 -0.00004 0.00008 0.00004 0.00095 55 4XX 0.03360 -0.00245 -0.08855 0.00002 0.00004 56 4YY -0.10059 -0.06227 -0.01776 -0.00002 -0.00007 57 4ZZ 0.03448 0.03341 0.02312 -0.00001 0.00000 58 4XY -0.00789 -0.06835 0.02737 -0.00002 0.00011 59 4XZ 0.00005 0.00001 0.00009 -0.09836 -0.30529 60 4YZ 0.00005 0.00010 -0.00002 -0.32421 0.09263 61 5 C 1S 0.00055 -0.00201 0.01129 0.00000 0.00004 62 2S 0.08482 -0.33358 0.58343 -0.00006 0.00097 63 2PX -0.01381 0.10317 -0.01321 0.00001 0.00010 64 2PY 0.11094 -0.43086 0.05726 -0.00010 0.00023 65 2PZ -0.00001 0.00002 0.00007 -0.00003 -0.03984 66 3S 0.35076 -1.41529 -0.79012 -0.00044 -0.00380 67 3PX 1.44847 0.00573 -0.28809 0.00053 0.00075 68 3PY -0.04690 1.53004 1.24013 0.00049 -0.00314 69 3PZ 0.00001 -0.00014 -0.00011 0.00002 0.00093 70 4XX 0.04892 -0.11254 0.01496 0.00001 0.00002 71 4YY -0.02612 0.02226 0.09138 -0.00001 0.00000 72 4ZZ -0.01169 0.04656 -0.02313 -0.00001 0.00002 73 4XY -0.03537 -0.05242 -0.02172 -0.00006 0.00008 74 4XZ -0.00010 -0.00008 0.00005 0.33002 -0.07218 75 4YZ -0.00001 -0.00004 -0.00015 0.07665 0.31075 76 6 C 1S 0.00199 -0.00062 -0.01129 0.00000 -0.00004 77 2S 0.33071 -0.09547 -0.58333 0.00006 -0.00097 78 2PX 0.32291 -0.08348 -0.04278 0.00006 -0.00004 79 2PY 0.29782 -0.09409 -0.04016 0.00008 -0.00023 80 2PZ 0.00000 0.00000 0.00006 -0.00003 -0.03985 81 3S 1.40361 -0.39576 0.79059 0.00042 0.00399 82 3PX -0.80634 1.25563 -0.92964 0.00020 0.00233 83 3PY -1.29839 -0.72570 -0.87031 -0.00070 0.00223 84 3PZ -0.00010 -0.00001 0.00006 0.00002 0.00095 85 4XX 0.02712 -0.05493 -0.05598 -0.00005 0.00005 86 4YY 0.06238 0.02924 -0.05033 0.00005 -0.00005 87 4ZZ -0.04614 0.01318 0.02312 0.00001 -0.00005 88 4XY -0.09103 0.02948 -0.04909 -0.00001 0.00006 89 4XZ 0.00007 0.00008 -0.00012 -0.23161 0.23284 90 4YZ -0.00006 -0.00006 -0.00011 0.24728 0.21810 91 7 H 1S -0.31619 -0.30576 0.45073 -0.00020 0.00008 92 2S -0.54502 -0.52730 0.58526 -0.00036 0.00015 93 3PX 0.00031 -0.02490 -0.00943 -0.00001 -0.00001 94 3PY 0.04525 -0.03920 0.00286 0.00000 -0.00003 95 3PZ -0.00002 0.00000 0.00004 0.00004 -0.12998 96 8 H 1S 0.10740 -0.42663 -0.45063 -0.00010 -0.00069 97 2S 0.18496 -0.73561 -0.58512 -0.00019 -0.00095 98 3PX 0.05987 0.01081 0.00223 0.00005 0.00003 99 3PY 0.00945 0.02032 -0.00959 0.00002 -0.00003 100 3PZ 0.00001 0.00000 0.00002 0.00003 -0.12997 101 9 H 1S 0.42294 -0.12085 0.45073 0.00010 0.00072 102 2S 0.72921 -0.20819 0.58528 0.00018 0.00106 103 3PX -0.00091 0.04455 0.00718 0.00003 0.00004 104 3PY -0.02420 -0.04041 0.00674 -0.00004 0.00002 105 3PZ 0.00003 0.00000 0.00001 0.00003 -0.12998 106 10 H 1S 0.31577 0.30619 -0.45073 0.00020 -0.00013 107 2S 0.54451 0.52783 -0.58527 0.00036 -0.00018 108 3PX 0.00031 -0.02494 -0.00942 -0.00001 0.00001 109 3PY 0.04519 -0.03924 0.00288 0.00000 0.00004 110 3PZ 0.00002 -0.00001 0.00004 0.00003 -0.12998 111 11 H 1S -0.10681 0.42678 0.45063 0.00010 -0.00049 112 2S -0.18422 0.73580 0.58512 0.00019 -0.00067 113 3PX 0.05984 0.01088 0.00224 0.00005 -0.00002 114 3PY 0.00947 0.02035 -0.00959 0.00002 0.00003 115 3PZ -0.00001 0.00001 0.00006 0.00004 -0.12997 116 12 H 1S -0.42312 0.12027 -0.45073 -0.00010 0.00048 117 2S -0.72942 0.20748 -0.58527 -0.00018 0.00064 118 3PX -0.00086 0.04451 0.00719 0.00003 -0.00004 119 3PY -0.02426 -0.04041 0.00673 -0.00004 -0.00001 120 3PZ -0.00001 -0.00001 0.00007 0.00004 -0.12998 66 67 68 69 70 V V V V V Eigenvalues -- 1.40405 1.40406 1.42558 1.42560 1.42807 1 1 C 1S 0.00007 0.00001 0.00041 -0.00006 0.03526 2 2S 0.00131 0.00013 0.00809 -0.00127 0.69877 3 2PX 0.00041 0.00001 0.00357 -0.00104 0.26559 4 2PY 0.00014 0.00038 0.00153 -0.00170 -0.01304 5 2PZ -0.10411 0.04953 -0.08367 -0.03291 0.00115 6 3S -0.00642 -0.00187 -0.03474 0.00521 -2.99444 7 3PX -0.00612 0.00010 -0.04220 0.00676 -3.63779 8 3PY 0.00182 -0.00008 0.01241 -0.00207 1.10451 9 3PZ 0.08650 -0.04118 0.00893 0.00349 -0.00017 10 4XX 0.00003 0.00004 0.00009 -0.00027 -0.02166 11 4YY 0.00001 -0.00009 0.00023 0.00021 0.04717 12 4ZZ -0.00003 0.00005 -0.00030 0.00006 -0.02488 13 4XY 0.00013 0.00011 0.00117 -0.00067 0.05526 14 4XZ 0.36821 -0.20633 0.26953 -0.01873 -0.00432 15 4YZ -0.15534 -0.02824 0.07065 -0.38210 -0.00193 16 2 C 1S -0.00001 0.00003 0.00007 -0.00019 -0.01038 17 2S -0.00018 0.00054 0.00148 -0.00376 -0.20575 18 2PX -0.00048 0.00000 -0.00375 0.00107 -0.27861 19 2PY -0.00013 -0.00036 -0.00144 0.00165 0.01311 20 2PZ -0.00905 0.11494 0.01334 0.08892 0.00017 21 3S 0.00148 -0.00099 -0.00637 0.01594 0.88063 22 3PX 0.00002 -0.00087 -0.00206 0.00438 0.25933 23 3PY -0.00055 0.00366 0.00785 -0.01948 -1.08868 24 3PZ 0.00752 -0.09549 -0.00142 -0.00948 -0.00007 25 4XX -0.00005 0.00012 -0.00039 -0.00010 -0.05605 26 4YY 0.00006 -0.00003 0.00046 0.00000 0.04860 27 4ZZ -0.00001 -0.00007 -0.00007 0.00009 0.00730 28 4XY 0.00013 0.00006 0.00133 -0.00060 0.08020 29 4XZ -0.08574 -0.10700 -0.39254 0.00044 0.00522 30 4YZ -0.05553 0.42567 -0.05270 0.25906 0.00180 31 3 C 1S -0.00004 -0.00001 -0.00048 0.00025 -0.02487 32 2S -0.00085 -0.00022 -0.00957 0.00495 -0.49294 33 2PX 0.00041 -0.00005 0.00360 -0.00095 0.27203 34 2PY 0.00006 0.00035 0.00131 -0.00162 -0.02440 35 2PZ 0.09494 0.06540 0.07033 -0.05600 -0.00123 36 3S 0.00327 -0.00020 0.04114 -0.02144 2.11118 37 3PX -0.00366 -0.00145 -0.03832 0.01959 -1.96202 38 3PY -0.00336 -0.00143 -0.03538 0.01848 -1.82860 39 3PZ -0.07889 -0.05435 -0.00750 0.00598 0.00009 40 4XX -0.00011 0.00003 -0.00066 -0.00013 -0.07105 41 4YY 0.00002 -0.00011 0.00026 0.00033 0.05312 42 4ZZ 0.00007 0.00007 0.00038 -0.00020 0.01751 43 4XY 0.00007 0.00003 0.00091 -0.00042 0.04988 44 4XZ 0.22747 0.23658 0.31524 0.09707 -0.00411 45 4YZ 0.28758 0.11251 -0.04512 -0.33641 -0.00094 46 4 C 1S 0.00004 -0.00004 0.00041 -0.00006 0.03526 47 2S 0.00089 -0.00076 0.00817 -0.00132 0.69875 48 2PX -0.00047 0.00001 -0.00362 0.00103 -0.26558 49 2PY -0.00012 -0.00040 -0.00152 0.00171 0.01305 50 2PZ 0.10406 -0.04964 -0.08367 -0.03291 0.00082 51 3S -0.00293 0.00453 -0.03478 0.00563 -2.99371 52 3PX 0.00484 -0.00304 0.04244 -0.00682 3.63836 53 3PY -0.00153 0.00084 -0.01253 0.00225 -1.10221 54 3PZ -0.08647 0.04125 0.00893 0.00351 0.00005 55 4XX -0.00001 0.00010 0.00005 -0.00028 -0.02172 56 4YY 0.00007 -0.00009 0.00026 0.00021 0.04722 57 4ZZ -0.00005 -0.00002 -0.00029 0.00006 -0.02487 58 4XY 0.00013 0.00010 0.00119 -0.00066 0.05520 59 4XZ 0.36819 -0.20655 -0.26939 0.01839 0.00303 60 4YZ -0.15507 -0.02827 -0.07063 0.38223 0.00245 61 5 C 1S 0.00001 0.00008 0.00007 -0.00019 -0.01039 62 2S 0.00026 0.00149 0.00145 -0.00366 -0.20579 63 2PX 0.00046 0.00000 0.00374 -0.00108 0.27862 64 2PY 0.00012 0.00037 0.00144 -0.00159 -0.01313 65 2PZ 0.00916 -0.11493 0.01334 0.08893 0.00013 66 3S -0.00182 -0.00764 -0.00608 0.01571 0.88325 67 3PX 0.00015 0.00154 0.00187 -0.00426 -0.25877 68 3PY -0.00094 -0.00665 -0.00780 0.01917 1.08926 69 3PZ -0.00760 0.09548 -0.00144 -0.00948 -0.00007 70 4XX -0.00008 0.00003 -0.00039 -0.00008 -0.05606 71 4YY 0.00007 -0.00003 0.00046 -0.00003 0.04853 72 4ZZ 0.00002 0.00000 -0.00007 0.00010 0.00730 73 4XY 0.00020 0.00007 0.00134 -0.00059 0.08025 74 4XZ -0.08571 -0.10674 0.39264 -0.00040 -0.00496 75 4YZ -0.05576 0.42570 0.05232 -0.25900 -0.00152 76 6 C 1S -0.00007 -0.00006 -0.00048 0.00025 -0.02488 77 2S -0.00143 -0.00118 -0.00957 0.00492 -0.49299 78 2PX -0.00049 -0.00001 -0.00364 0.00098 -0.27205 79 2PY -0.00015 -0.00041 -0.00134 0.00165 0.02439 80 2PZ -0.09501 -0.06531 0.07034 -0.05600 -0.00095 81 3S 0.00641 0.00616 0.04078 -0.02094 2.11331 82 3PX 0.00501 0.00391 0.03827 -0.01963 1.96116 83 3PY 0.00478 0.00356 0.03552 -0.01837 1.83008 84 3PZ 0.07893 0.05428 -0.00752 0.00597 -0.00006 85 4XX -0.00008 0.00012 -0.00064 -0.00013 -0.07114 86 4YY 0.00006 -0.00012 0.00026 0.00032 0.05315 87 4ZZ 0.00002 -0.00001 0.00037 -0.00019 0.01752 88 4XY 0.00012 0.00006 0.00095 -0.00046 0.04984 89 4XZ 0.22742 0.23634 -0.31546 -0.09727 0.00340 90 4YZ 0.28784 0.11250 0.04497 0.33616 0.00000 91 7 H 1S -0.00093 0.00023 -0.00714 0.00118 -0.61586 92 2S -0.00170 0.00030 -0.01317 0.00215 -1.14093 93 3PX 0.00004 -0.00001 0.00035 -0.00002 0.03609 94 3PY -0.00005 -0.00004 -0.00040 0.00020 -0.01780 95 3PZ -0.18423 0.08769 -0.14930 -0.05865 0.00210 96 8 H 1S -0.00002 -0.00080 -0.00132 0.00322 0.18135 97 2S 0.00002 -0.00138 -0.00243 0.00595 0.33583 98 3PX 0.00003 0.00001 0.00037 -0.00020 0.02380 99 3PY 0.00001 -0.00004 0.00000 0.00017 0.01753 100 3PZ -0.01605 0.20341 0.02373 0.15866 0.00032 101 9 H 1S 0.00090 0.00053 0.00845 -0.00434 0.43456 102 2S 0.00155 0.00085 0.01563 -0.00805 0.80494 103 3PX 0.00001 0.00003 0.00027 -0.00024 0.00636 104 3PY 0.00005 -0.00001 0.00049 -0.00014 0.03419 105 3PZ 0.16806 0.11571 0.12544 -0.09998 -0.00221 106 10 H 1S -0.00093 0.00031 -0.00718 0.00117 -0.61588 107 2S -0.00166 0.00066 -0.01327 0.00215 -1.14093 108 3PX -0.00005 0.00003 -0.00036 0.00002 -0.03608 109 3PY 0.00003 0.00002 0.00040 -0.00019 0.01782 110 3PZ 0.18418 -0.08781 -0.14926 -0.05878 0.00147 111 11 H 1S -0.00005 -0.00091 -0.00132 0.00319 0.18127 112 2S -0.00014 -0.00172 -0.00243 0.00585 0.33588 113 3PX -0.00006 -0.00003 -0.00038 0.00020 -0.02379 114 3PY -0.00001 0.00006 0.00000 -0.00016 -0.01754 115 3PZ 0.01618 -0.20339 0.02387 0.15865 0.00022 116 12 H 1S 0.00103 0.00066 0.00848 -0.00437 0.43450 117 2S 0.00194 0.00131 0.01570 -0.00810 0.80497 118 3PX -0.00004 -0.00006 -0.00027 0.00024 -0.00637 119 3PY -0.00006 -0.00001 -0.00050 0.00015 -0.03418 120 3PZ -0.16813 -0.11560 0.12553 -0.09986 -0.00168 71 72 73 74 75 V V V V V Eigenvalues -- 1.42808 1.74708 1.75571 1.81261 1.87849 1 1 C 1S 0.00837 0.01656 0.00019 -0.00503 -0.07457 2 2S 0.16591 0.19009 0.00160 0.21958 -1.18835 3 2PX -0.02064 0.04477 -0.06568 0.07280 -0.11332 4 2PY -0.27858 -0.01122 -0.21752 -0.02246 0.03441 5 2PZ -0.00036 0.00000 0.00001 0.00000 0.00002 6 3S -0.70977 -0.31637 -0.00323 -0.03092 10.78067 7 3PX -0.86196 0.09248 0.08994 -0.17434 6.55681 8 3PY 0.26824 -0.03126 0.29251 0.05333 -1.99403 9 3PZ 0.00021 -0.00006 0.00001 0.00004 -0.00028 10 4XX -0.05616 -0.19286 0.16262 0.20061 0.05135 11 4YY 0.06219 -0.09984 -0.16543 -0.26489 0.00667 12 4ZZ -0.00590 0.41763 0.00411 0.08334 0.09815 13 4XY -0.07482 0.03185 0.28480 -0.17934 -0.01734 14 4XZ 0.00202 0.00002 0.00001 -0.00001 -0.00004 15 4YZ 0.00261 0.00005 0.00000 -0.00003 -0.00019 16 2 C 1S -0.03472 0.01655 0.00019 -0.00503 0.07457 17 2S -0.68816 0.18995 0.00152 0.21967 1.18837 18 2PX 0.02056 0.00819 0.22137 0.01761 0.02689 19 2PY 0.26557 -0.04536 0.05112 -0.07417 -0.11534 20 2PZ -0.00037 0.00000 0.00000 0.00003 0.00000 21 3S 2.94941 -0.31554 -0.00286 -0.03133 -10.78157 22 3PX 0.84817 0.02534 -0.29773 -0.04204 -1.55547 23 3PY -3.64673 -0.09514 -0.07059 0.17789 6.67425 24 3PZ 0.00001 0.00000 0.00001 -0.00005 -0.00021 25 4XX -0.05005 -0.09660 -0.13135 -0.28336 -0.00486 26 4YY 0.02496 -0.19611 0.12856 0.21909 -0.05319 27 4ZZ 0.02447 0.41765 0.00410 0.08333 -0.09810 28 4XY -0.05423 0.02445 0.30736 -0.14218 0.01380 29 4XZ -0.00251 -0.00003 0.00000 0.00001 -0.00006 30 4YZ -0.00170 0.00003 -0.00001 0.00002 0.00002 31 3 C 1S 0.02635 0.01656 0.00019 -0.00503 -0.07457 32 2S 0.52225 0.19004 0.00154 0.21959 -1.18838 33 2PX -0.00931 -0.03205 -0.15553 -0.05589 0.08651 34 2PY -0.27213 -0.03318 0.16564 -0.05179 0.08091 35 2PZ 0.00085 -0.00001 0.00000 -0.00003 0.00003 36 3S -2.23877 -0.31617 -0.00320 -0.03088 10.78081 37 3PX 2.07250 -0.07358 0.20830 0.13337 -5.00562 38 3PY 1.94375 -0.06461 -0.22419 0.12415 -4.68093 39 3PZ 0.00007 -0.00001 -0.00001 0.00005 -0.00079 40 4XX -0.05432 -0.14696 -0.29701 -0.01405 0.03089 41 4YY 0.07340 -0.14575 0.29423 -0.05025 0.02719 42 4ZZ -0.01858 0.41765 0.00409 0.08337 0.09807 43 4XY -0.04283 -0.06243 0.02159 0.32239 0.03107 44 4XZ 0.00150 -0.00008 0.00001 0.00002 0.00018 45 4YZ 0.00195 -0.00004 0.00000 0.00000 0.00005 46 4 C 1S 0.00838 0.01656 0.00019 -0.00503 0.07457 47 2S 0.16597 0.19002 0.00150 0.21964 1.18837 48 2PX 0.02061 -0.04343 -0.06642 -0.07301 -0.11333 49 2PY 0.27858 0.01562 -0.21729 0.02180 0.03438 50 2PZ -0.00038 -0.00001 -0.00001 0.00001 -0.00002 51 3S -0.71236 -0.31574 -0.00284 -0.03144 -10.78074 52 3PX 0.86259 -0.09464 0.08774 0.17490 6.55819 53 3PY -0.26787 0.02544 0.29317 -0.05239 -1.98984 54 3PZ 0.00017 0.00005 -0.00001 -0.00004 0.00020 55 4XX -0.05609 -0.18955 -0.16692 0.20012 -0.05145 56 4YY 0.06220 -0.10315 0.16415 -0.26440 -0.00660 57 4ZZ -0.00591 0.41763 0.00408 0.08335 -0.09812 58 4XY -0.07487 0.03754 -0.28363 -0.18014 0.01723 59 4XZ -0.00219 -0.00004 0.00001 0.00003 -0.00014 60 4YZ -0.00287 -0.00004 0.00000 0.00003 -0.00008 61 5 C 1S -0.03472 0.01656 0.00019 -0.00503 -0.07457 62 2S -0.68814 0.19002 0.00158 0.21963 -1.18838 63 2PX -0.02055 -0.01266 0.22119 -0.01695 0.02688 64 2PY -0.26556 0.04432 0.05187 0.07432 -0.11534 65 2PZ -0.00067 0.00001 0.00000 0.00002 0.00000 66 3S 2.94861 -0.31617 -0.00322 -0.03088 10.78170 67 3PX -0.84600 -0.01926 -0.29826 0.04103 -1.55129 68 3PY 3.64710 0.09618 -0.06834 -0.17783 6.67530 69 3PZ 0.00023 -0.00011 -0.00001 0.00004 0.00018 70 4XX -0.05009 -0.09923 0.13019 -0.28298 0.00482 71 4YY 0.02502 -0.19349 -0.13299 0.21871 0.05322 72 4ZZ 0.02447 0.41764 0.00410 0.08334 0.09812 73 4XY -0.05416 0.03060 -0.30643 -0.14305 -0.01368 74 4XZ 0.00211 0.00004 0.00001 -0.00002 -0.00014 75 4YZ 0.00285 -0.00006 -0.00001 0.00001 0.00015 76 6 C 1S 0.02635 0.01655 0.00019 -0.00503 0.07457 77 2S 0.52219 0.18998 0.00157 0.21964 1.18839 78 2PX 0.00930 0.03519 -0.15496 0.05541 0.08649 79 2PY 0.27211 0.02982 0.16617 0.05232 0.08093 80 2PZ 0.00059 -0.00001 0.00000 -0.00002 -0.00003 81 3S -2.23690 -0.31557 -0.00287 -0.03127 -10.78091 82 3PX -2.07106 0.06962 0.20998 -0.13285 -5.00262 83 3PY -1.94473 0.06938 -0.22260 -0.12513 -4.68410 84 3PZ 0.00019 0.00010 0.00001 -0.00003 0.00061 85 4XX -0.05429 -0.15288 0.29409 -0.01321 -0.03078 86 4YY 0.07332 -0.13983 -0.29690 -0.05109 -0.02731 87 4ZZ -0.01858 0.41765 0.00411 0.08336 -0.09806 88 4XY -0.04287 -0.06198 -0.02368 0.32233 -0.03110 89 4XZ -0.00057 0.00009 0.00001 -0.00003 0.00023 90 4YZ -0.00131 0.00005 0.00000 -0.00001 0.00013 91 7 H 1S -0.14633 0.18249 0.00218 -0.24986 0.43315 92 2S -0.27096 0.10798 0.00092 0.02793 1.50195 93 3PX 0.01704 -0.04893 -0.02952 0.09389 -0.06269 94 3PY 0.02365 0.01588 -0.09483 -0.02872 0.01903 95 3PZ -0.00067 0.00002 -0.00001 0.00000 0.00007 96 8 H 1S 0.60645 0.18259 0.00224 -0.24990 -0.43303 97 2S 1.12354 0.10823 0.00093 0.02780 -1.50177 98 3PX -0.01676 -0.01260 0.09656 0.02245 0.01484 99 3PY 0.03624 0.04988 0.02319 -0.09559 -0.06378 100 3PZ -0.00071 0.00003 -0.00001 0.00002 -0.00002 101 9 H 1S -0.46024 0.18254 0.00223 -0.24981 0.43306 102 2S -0.85267 0.10809 0.00090 0.02795 1.50196 103 3PX -0.03496 0.03822 -0.06734 -0.07182 0.04780 104 3PY -0.00607 0.03443 0.07299 -0.06692 0.04475 105 3PZ 0.00150 -0.00002 0.00001 -0.00001 0.00013 106 10 H 1S -0.14625 0.18251 0.00224 -0.24985 -0.43314 107 2S -0.27104 0.10807 0.00091 0.02787 -1.50200 108 3PX -0.01705 0.04949 -0.02819 -0.09400 -0.06268 109 3PY -0.02365 -0.01403 -0.09523 0.02834 0.01903 110 3PZ -0.00071 -0.00001 0.00001 0.00001 -0.00004 111 11 H 1S 0.60647 0.18257 0.00218 -0.24988 0.43305 112 2S 1.12355 0.10816 0.00092 0.02785 1.50180 113 3PX 0.01678 0.01071 0.09687 -0.02207 0.01486 114 3PY -0.03623 -0.05032 0.02184 0.09567 -0.06378 115 3PZ -0.00127 0.00005 0.00001 0.00000 0.00001 116 12 H 1S -0.46029 0.18256 0.00219 -0.24984 -0.43304 117 2S -0.85259 0.10816 0.00095 0.02789 -1.50193 118 3PX 0.03496 -0.03690 -0.06836 0.07156 0.04780 119 3PY 0.00606 -0.03585 0.07205 0.06722 0.04474 120 3PZ 0.00099 -0.00005 -0.00001 0.00000 -0.00007 76 77 78 79 80 V V V V V Eigenvalues -- 1.92229 1.92230 1.96712 1.96712 1.97537 1 1 C 1S -0.00823 -0.00309 0.00415 0.00566 0.00002 2 2S -0.18110 -0.06826 -0.24742 -0.33735 -0.00047 3 2PX -0.08815 0.03978 -0.09731 -0.20900 -0.00027 4 2PY -0.05983 0.21791 0.16034 -0.03286 0.00027 5 2PZ 0.00002 0.00000 0.00008 -0.00001 -0.01761 6 3S 0.69621 0.26124 0.02907 0.03943 -0.00107 7 3PX -0.07832 -0.21269 0.16266 0.46872 -0.00016 8 3PY 0.24107 -0.51239 -0.47203 0.16855 -0.00053 9 3PZ 0.00016 -0.00003 0.00060 -0.00009 -0.12252 10 4XX 0.37137 0.16624 -0.11099 0.20447 -0.00008 11 4YY -0.17155 -0.09108 0.15509 -0.14409 0.00012 12 4ZZ -0.24215 -0.09116 -0.10735 -0.14644 -0.00018 13 4XY -0.23147 -0.04133 -0.32118 0.17670 -0.00042 14 4XZ 0.00006 -0.00002 0.00063 0.00000 -0.20186 15 4YZ -0.00006 0.00010 0.00034 0.00028 -0.32246 16 2 C 1S -0.00142 -0.00866 -0.00697 0.00077 -0.00002 17 2S -0.03159 -0.19085 0.41577 -0.04613 0.00042 18 2PX -0.22864 0.02146 0.06955 0.14459 0.00017 19 2PY -0.04115 0.07746 -0.22482 0.06034 -0.00028 20 2PZ -0.00001 -0.00002 -0.00009 -0.00003 0.05998 21 3S 0.11989 0.73287 -0.04861 0.00509 0.00111 22 3PX 0.56082 -0.12898 -0.16478 -0.47359 -0.00041 23 3PY 0.15714 0.12767 0.46707 -0.16631 -0.00008 24 3PZ -0.00003 -0.00001 -0.00078 -0.00018 0.41776 25 4XX -0.05477 -0.21040 0.01079 -0.16901 -0.00012 26 4YY 0.08955 0.42104 -0.08507 0.17742 0.00002 27 4ZZ -0.04225 -0.25529 0.18046 -0.02007 0.00030 28 4XY 0.01571 -0.18851 0.08064 0.38589 0.00033 29 4XZ 0.00012 -0.00005 0.00009 -0.00025 0.16332 30 4YZ 0.00006 0.00003 0.00069 0.00010 -0.30987 31 3 C 1S 0.00677 -0.00558 0.00283 -0.00642 0.00001 32 2S 0.14952 -0.12255 -0.16844 0.38290 -0.00004 33 2PX -0.14234 -0.09116 -0.02791 -0.20038 -0.00013 34 2PY 0.07106 0.16372 0.16893 -0.10228 0.00022 35 2PZ -0.00003 0.00002 0.00003 0.00002 -0.04238 36 3S -0.57259 0.47145 0.01959 -0.04463 -0.00061 37 3PX 0.16732 0.38404 0.16852 0.46855 0.00096 38 3PY -0.35567 -0.26552 -0.47206 0.16256 -0.00045 39 3PZ -0.00007 0.00001 0.00016 0.00027 -0.29524 40 4XX -0.07255 0.11717 -0.32882 -0.19057 -0.00067 41 4YY -0.09247 0.01830 0.35906 0.12221 0.00065 42 4ZZ 0.20008 -0.16412 -0.07314 0.16618 0.00000 43 4XY -0.32292 0.26067 0.06063 -0.06685 0.00010 44 4XZ -0.00002 -0.00003 -0.00060 -0.00022 0.36490 45 4YZ 0.00006 0.00006 0.00045 -0.00013 -0.03953 46 4 C 1S 0.00822 0.00310 0.00416 0.00565 0.00002 47 2S 0.18123 0.06793 -0.24784 -0.33699 -0.00060 48 2PX -0.08817 0.03997 0.09739 0.20875 0.00031 49 2PY -0.05963 0.21794 -0.16065 0.03250 -0.00016 50 2PZ 0.00001 0.00001 0.00008 -0.00001 -0.01759 51 3S -0.69608 -0.26159 0.02880 0.03927 0.00032 52 3PX -0.07841 -0.21321 -0.16312 -0.46786 -0.00072 53 3PY 0.24025 -0.51264 0.47262 -0.16810 0.00064 54 3PZ 0.00009 0.00008 0.00060 -0.00007 -0.12256 55 4XX -0.37121 -0.16615 -0.11120 0.20460 -0.00012 56 4YY 0.17139 0.09097 0.15561 -0.14447 0.00015 57 4ZZ 0.24221 0.09104 -0.10759 -0.14625 -0.00014 58 4XY 0.23181 0.04147 -0.32091 0.17649 -0.00045 59 4XZ -0.00005 -0.00010 -0.00062 -0.00002 0.20179 60 4YZ 0.00009 -0.00008 -0.00032 -0.00028 0.32242 61 5 C 1S 0.00143 0.00866 -0.00697 0.00076 -0.00001 62 2S 0.03123 0.19085 0.41584 -0.04562 0.00067 63 2PX -0.22863 0.02127 -0.07004 -0.14458 -0.00014 64 2PY -0.04136 0.07743 0.22473 -0.06012 0.00035 65 2PZ 0.00000 -0.00001 -0.00009 -0.00003 0.05998 66 3S -0.12032 -0.73278 -0.04863 0.00568 -0.00047 67 3PX 0.56083 -0.12825 0.16558 0.47364 0.00052 68 3PY 0.15758 0.12786 -0.46694 0.16570 -0.00078 69 3PZ 0.00001 -0.00021 -0.00075 -0.00020 0.41775 70 4XX 0.05473 0.21024 0.01073 -0.16970 -0.00004 71 4YY -0.08954 -0.42088 -0.08507 0.17770 -0.00016 72 4ZZ 0.04213 0.25530 0.18052 -0.01976 0.00040 73 4XY -0.01566 0.18887 0.08064 0.38561 0.00042 74 4XZ -0.00011 0.00005 -0.00010 0.00023 -0.16350 75 4YZ 0.00000 -0.00009 -0.00067 -0.00012 0.30985 76 6 C 1S -0.00678 0.00557 0.00282 -0.00643 0.00000 77 2S -0.14931 0.12286 -0.16794 0.38314 -0.00012 78 2PX -0.14236 -0.09096 0.02790 0.20077 0.00010 79 2PY 0.07126 0.16375 -0.16863 0.10200 -0.00016 80 2PZ 0.00000 0.00001 0.00003 0.00002 -0.04239 81 3S 0.57288 -0.47119 0.01977 -0.04482 0.00060 82 3PX 0.16756 0.38337 -0.16878 -0.46947 -0.00024 83 3PY -0.35629 -0.26543 0.47128 -0.16235 0.00104 84 3PZ -0.00017 0.00017 0.00015 0.00028 -0.29520 85 4XX 0.07283 -0.11736 -0.32897 -0.19065 -0.00074 86 4YY 0.09220 -0.01809 0.35884 0.12213 0.00065 87 4ZZ -0.20000 0.16423 -0.07285 0.16630 0.00012 88 4XY 0.32287 -0.26070 0.06116 -0.06660 -0.00004 89 4XZ -0.00003 0.00013 0.00059 0.00021 -0.36502 90 4YZ -0.00013 0.00003 -0.00044 0.00013 0.03959 91 7 H 1S -0.42752 -0.16076 -0.01670 -0.02230 -0.00008 92 2S 0.05958 0.02243 0.10544 0.14360 0.00011 93 3PX 0.14990 0.04841 0.09959 0.01316 0.00017 94 3PY -0.03618 -0.03994 0.17936 -0.15804 0.00018 95 3PZ -0.00010 0.00002 -0.00045 0.00005 0.08914 96 8 H 1S -0.07447 -0.45072 0.02770 -0.00277 0.00004 97 2S 0.01023 0.06266 -0.17706 0.01949 -0.00007 98 3PX 0.03083 0.03286 0.01011 0.24272 0.00015 99 3PY -0.02039 -0.15899 0.07658 0.04847 0.00014 100 3PZ 0.00002 0.00005 0.00055 0.00014 -0.30400 101 9 H 1S 0.35307 -0.28992 -0.01093 0.02564 -0.00008 102 2S -0.04896 0.04023 0.07160 -0.16309 -0.00004 103 3PX 0.10410 -0.06268 -0.17696 -0.01966 -0.00032 104 3PY 0.07487 -0.08575 0.14654 0.11855 0.00026 105 3PZ 0.00008 -0.00004 -0.00013 -0.00018 0.21488 106 10 H 1S 0.42749 0.16091 -0.01624 -0.02264 0.00000 107 2S -0.05962 -0.02233 0.10540 0.14357 0.00029 108 3PX 0.15000 0.04842 -0.09937 -0.01337 -0.00016 109 3PY -0.03591 -0.03981 -0.17952 0.15797 -0.00023 110 3PZ -0.00006 -0.00005 -0.00043 0.00006 0.08924 111 11 H 1S 0.07464 0.45071 0.02769 -0.00331 0.00017 112 2S -0.01012 -0.06264 -0.17706 0.01956 -0.00033 113 3PX 0.03078 0.03257 -0.01026 -0.24277 -0.00014 114 3PY -0.02037 -0.15905 -0.07659 -0.04817 -0.00023 115 3PZ -0.00001 0.00009 0.00056 0.00014 -0.30397 116 12 H 1S -0.35314 0.28981 -0.01141 0.02540 0.00014 117 2S 0.04890 -0.04036 0.07162 -0.16313 0.00010 118 3PX 0.10391 -0.06258 0.17712 0.01985 0.00027 119 3PY 0.07502 -0.08591 -0.14631 -0.11857 -0.00036 120 3PZ 0.00007 -0.00007 -0.00011 -0.00020 0.21480 81 82 83 84 85 V V V V V Eigenvalues -- 1.97538 2.02175 2.07105 2.07107 2.29363 1 1 C 1S 0.00000 -0.00001 0.01106 -0.01673 0.00000 2 2S 0.00019 -0.00024 0.27396 -0.41457 -0.00016 3 2PX 0.00006 -0.00001 0.06784 -0.23012 -0.00007 4 2PY -0.00010 0.00004 -0.23147 -0.06915 0.00003 5 2PZ 0.05910 -0.00068 0.00003 0.00003 -0.04568 6 3S -0.00044 0.00216 0.20707 -0.31390 0.00105 7 3PX -0.00014 0.00131 -0.15781 0.69838 0.00116 8 3PY 0.00048 -0.00038 0.80923 0.29017 -0.00026 9 3PZ 0.41164 0.59506 -0.00002 -0.00003 -0.04079 10 4XX 0.00011 0.00002 0.04667 0.03957 -0.00002 11 4YY -0.00019 -0.00001 -0.23903 0.25171 0.00004 12 4ZZ 0.00014 0.00004 0.24199 -0.36630 0.00004 13 4XY 0.00046 0.00002 0.01627 0.16540 0.00012 14 4XZ 0.28769 0.29086 0.00003 -0.00002 0.15556 15 4YZ -0.20156 -0.08836 0.00004 -0.00009 0.59379 16 2 C 1S 0.00001 0.00002 -0.00898 -0.01793 0.00001 17 2S -0.00041 0.00029 -0.22242 -0.44440 0.00007 18 2PX 0.00004 0.00003 -0.23499 0.05656 -0.00002 19 2PY 0.00026 -0.00004 0.05550 0.23337 0.00000 20 2PZ -0.01433 0.00068 -0.00002 0.00000 -0.11836 21 3S 0.00006 -0.00221 -0.16800 -0.33645 -0.00191 22 3PX -0.00024 -0.00034 0.83151 -0.23764 -0.00067 23 3PY -0.00059 0.00140 -0.12850 -0.69816 0.00090 24 3PZ -0.09967 -0.59508 0.00002 -0.00001 -0.10547 25 4XX -0.00009 0.00000 0.20190 0.29598 -0.00011 26 4YY 0.00014 0.00003 -0.04578 0.01620 0.00012 27 4ZZ -0.00014 -0.00007 -0.19643 -0.39260 -0.00011 28 4XY 0.00006 -0.00001 -0.05538 0.14210 0.00004 29 4XZ 0.34464 -0.06892 0.00008 0.00003 0.07060 30 4YZ 0.16326 0.29609 0.00001 -0.00002 0.07981 31 3 C 1S -0.00001 -0.00001 -0.02001 -0.00121 -0.00001 32 2S 0.00026 -0.00019 -0.49598 -0.02998 -0.00017 33 2PX 0.00000 -0.00001 0.16494 0.17540 -0.00002 34 2PY -0.00022 0.00001 0.17405 -0.16626 0.00007 35 2PZ -0.04480 -0.00067 0.00001 0.00002 -0.07269 36 3S 0.00002 0.00219 -0.37556 -0.02292 0.00184 37 3PX -0.00006 -0.00097 -0.47472 -0.62622 -0.00120 38 3PY 0.00071 -0.00090 -0.51517 0.60719 -0.00040 39 3PZ -0.31190 0.59507 -0.00001 -0.00002 -0.06475 40 4XX 0.00028 0.00004 0.15459 0.11841 0.00017 41 4YY -0.00031 0.00002 0.19385 -0.09748 -0.00012 42 4ZZ 0.00010 -0.00003 -0.43824 -0.02642 0.00003 43 4XY -0.00004 0.00005 -0.23085 -0.02225 -0.00010 44 4XZ 0.00476 -0.22199 0.00005 0.00007 -0.33193 45 4YZ 0.36521 -0.20769 -0.00002 -0.00008 0.41027 46 4 C 1S -0.00001 0.00002 -0.01104 0.01674 0.00000 47 2S 0.00002 0.00024 -0.27364 0.41480 0.00026 48 2PX 0.00000 -0.00002 0.06775 -0.23027 -0.00009 49 2PY 0.00014 0.00004 -0.23129 -0.06932 -0.00002 50 2PZ 0.05911 0.00068 -0.00003 -0.00002 0.04558 51 3S 0.00046 -0.00216 -0.20696 0.31397 -0.00139 52 3PX -0.00025 0.00131 -0.15726 0.69913 0.00132 53 3PY -0.00048 -0.00041 0.80849 0.29088 -0.00014 54 3PZ 0.41161 -0.59507 0.00003 0.00002 0.04059 55 4XX 0.00029 -0.00002 -0.04656 -0.03973 -0.00001 56 4YY -0.00028 0.00000 0.23888 -0.25159 -0.00001 57 4ZZ 0.00001 -0.00001 -0.24180 0.36644 -0.00002 58 4XY 0.00034 0.00001 -0.01611 -0.16570 -0.00002 59 4XZ -0.28765 0.29087 0.00002 -0.00002 0.15540 60 4YZ 0.20173 -0.08835 0.00004 -0.00011 0.59378 61 5 C 1S 0.00002 -0.00002 0.00896 0.01794 -0.00002 62 2S -0.00036 -0.00029 0.22208 0.44458 -0.00031 63 2PX 0.00009 0.00003 -0.23484 0.05676 -0.00002 64 2PY -0.00023 -0.00004 0.05539 0.23350 -0.00002 65 2PZ -0.01431 -0.00067 0.00002 -0.00002 0.11838 66 3S -0.00060 0.00215 0.16786 0.33652 0.00275 67 3PX 0.00013 -0.00031 0.83091 -0.23837 -0.00082 68 3PY 0.00014 0.00137 -0.12783 -0.69876 0.00118 69 3PZ -0.09971 0.59508 -0.00001 0.00001 0.10550 70 4XX -0.00012 0.00000 -0.20176 -0.29588 -0.00003 71 4YY 0.00017 -0.00005 0.04570 -0.01633 0.00004 72 4ZZ -0.00016 0.00010 0.19622 0.39271 0.00004 73 4XY 0.00009 0.00003 0.05524 -0.14244 -0.00013 74 4XZ -0.34461 -0.06890 0.00009 0.00002 0.07075 75 4YZ -0.16318 0.29610 0.00002 -0.00003 0.07983 76 6 C 1S -0.00001 0.00001 0.02002 0.00119 0.00002 77 2S 0.00026 0.00018 0.49599 0.02958 0.00030 78 2PX 0.00008 0.00000 0.16478 0.17527 0.00002 79 2PY 0.00018 0.00001 0.17424 -0.16637 0.00004 80 2PZ -0.04479 0.00068 0.00000 -0.00002 0.07277 81 3S 0.00046 -0.00210 0.37559 0.02278 -0.00233 82 3PX 0.00034 -0.00095 -0.47408 -0.62548 -0.00150 83 3PY -0.00031 -0.00089 -0.51591 0.60774 -0.00034 84 3PZ -0.31195 -0.59506 -0.00001 0.00002 0.06492 85 4XX 0.00025 -0.00004 -0.15425 -0.11836 -0.00013 86 4YY -0.00037 -0.00003 -0.19419 0.09749 0.00007 87 4ZZ 0.00022 0.00006 0.43825 0.02618 0.00001 88 4XY -0.00022 -0.00006 0.23082 0.02221 -0.00001 89 4XZ -0.00482 -0.22198 0.00005 0.00008 -0.33208 90 4YZ -0.36509 -0.20770 -0.00002 -0.00009 0.41026 91 7 H 1S 0.00011 0.00010 -0.08533 0.12902 0.00018 92 2S -0.00012 0.00028 -0.13273 0.20068 0.00026 93 3PX -0.00017 -0.00005 -0.05255 -0.05384 -0.00003 94 3PY -0.00023 0.00000 -0.20468 -0.12902 0.00007 95 3PZ -0.29957 -0.28636 0.00001 -0.00003 0.07299 96 8 H 1S -0.00002 -0.00012 0.06924 0.13834 -0.00010 97 2S 0.00018 -0.00031 0.10780 0.21519 -0.00017 98 3PX 0.00007 0.00000 -0.22206 0.10646 0.00009 99 3PY -0.00006 -0.00003 -0.04405 0.04019 -0.00007 100 3PZ 0.07249 0.28636 -0.00001 -0.00002 0.18896 101 9 H 1S -0.00006 0.00005 0.15439 0.00936 0.00010 102 2S -0.00011 0.00028 0.24012 0.01460 0.00023 103 3PX 0.00012 0.00003 0.00209 0.17314 0.00008 104 3PY -0.00013 0.00002 0.02226 -0.18365 0.00000 105 3PZ 0.22695 -0.28636 -0.00002 0.00000 0.11603 106 10 H 1S -0.00007 -0.00007 0.08520 -0.12911 -0.00012 107 2S 0.00004 -0.00031 0.13243 -0.20089 -0.00032 108 3PX 0.00005 -0.00001 -0.05235 -0.05391 -0.00004 109 3PY 0.00025 0.00000 -0.20440 -0.12951 -0.00011 110 3PZ -0.29954 0.28637 0.00000 0.00000 -0.07266 111 11 H 1S -0.00006 0.00014 -0.06910 -0.13841 -0.00003 112 2S 0.00010 0.00028 -0.10749 -0.21536 0.00032 113 3PX -0.00011 0.00001 -0.22184 0.10698 0.00009 114 3PY 0.00007 -0.00006 -0.04389 0.04026 0.00003 115 3PZ 0.07259 -0.28636 0.00002 0.00005 -0.18898 116 12 H 1S 0.00016 -0.00002 -0.15440 -0.00921 -0.00003 117 2S -0.00008 -0.00030 -0.24014 -0.01423 -0.00032 118 3PX -0.00023 -0.00001 0.00169 0.17321 0.00016 119 3PY 0.00008 -0.00002 0.02268 -0.18353 -0.00016 120 3PZ 0.22703 0.28636 -0.00002 0.00000 -0.11628 86 87 88 89 90 V V V V V Eigenvalues -- 2.29365 2.35615 2.35619 2.36672 2.41160 1 1 C 1S 0.00000 -0.01380 0.00779 0.00000 -0.00001 2 2S -0.00016 -0.36531 0.20555 0.00010 0.00000 3 2PX -0.00004 0.03348 0.02264 0.00007 0.00198 4 2PY -0.00001 0.05374 0.10621 0.00018 0.00649 5 2PZ 0.11032 0.00000 0.00006 -0.05173 -0.00009 6 3S 0.00080 1.38796 -0.78139 -0.00090 0.00011 7 3PX 0.00038 0.41588 -0.40120 -0.00072 0.03683 8 3PY -0.00099 -0.38256 -0.33474 -0.00025 0.12184 9 3PZ 0.09832 0.00001 0.00006 -0.04457 -0.00012 10 4XX -0.00003 0.28411 -0.12862 0.00010 -0.07341 11 4YY 0.00000 -0.24269 0.10499 -0.00008 0.07344 12 4ZZ 0.00003 -0.11433 0.06461 -0.00005 -0.00008 13 4XY -0.00016 -0.17027 0.14921 0.00013 -0.12652 14 4XZ 0.12871 -0.00019 -0.00024 0.21106 0.00080 15 4YZ 0.22598 0.00003 -0.00012 -0.06417 -0.00031 16 2 C 1S 0.00000 0.00021 -0.01586 -0.00001 0.00000 17 2S 0.00011 0.00493 -0.41919 -0.00051 -0.00004 18 2PX -0.00010 -0.12119 0.00264 -0.00010 -0.00650 19 2PY -0.00007 -0.02802 -0.01879 0.00003 -0.00148 20 2PZ 0.01570 0.00002 0.00007 -0.05174 -0.00005 21 3S -0.00043 -0.01910 1.59318 0.00214 -0.00006 22 3PX -0.00074 0.48571 0.13738 0.00053 -0.12282 23 3PY 0.00041 0.12010 -0.56812 -0.00096 -0.02877 24 3PZ 0.01404 0.00002 0.00015 -0.04459 -0.00007 25 4XX -0.00007 -0.01851 -0.28597 -0.00038 0.05829 26 4YY 0.00007 0.01774 0.33380 0.00033 -0.05836 27 4ZZ -0.00002 0.00173 -0.13144 0.00000 -0.00001 28 4XY 0.00014 0.05254 -0.17522 -0.00011 -0.13685 29 4XZ 0.64269 -0.00019 -0.00007 0.05001 0.00038 30 4YZ 0.14130 0.00009 0.00016 -0.21484 -0.00039 31 3 C 1S -0.00002 0.01364 0.00807 0.00001 0.00000 32 2S -0.00005 0.36061 0.21365 0.00053 0.00003 33 2PX 0.00001 0.05498 -0.06608 -0.00009 0.00461 34 2PY -0.00004 -0.03510 0.08480 0.00004 -0.00484 35 2PZ -0.09474 0.00005 0.00006 -0.05173 0.00004 36 3S 0.00139 -1.37035 -0.81188 -0.00228 -0.00086 37 3PX -0.00037 0.19179 0.51164 0.00093 0.08668 38 3PY -0.00024 0.53040 -0.11059 0.00058 -0.09241 39 3PZ -0.08446 0.00012 0.00010 -0.04456 0.00006 40 4XX -0.00001 -0.06492 0.01811 0.00008 0.13165 41 4YY 0.00006 0.02380 -0.04232 -0.00001 -0.13175 42 4ZZ -0.00001 0.11307 0.06686 -0.00002 0.00001 43 4XY -0.00007 -0.34004 -0.20612 -0.00042 -0.01017 44 4XZ 0.31224 -0.00002 0.00024 -0.16107 0.00050 45 4YZ -0.26157 0.00007 -0.00001 -0.15067 0.00004 46 4 C 1S -0.00001 -0.01382 0.00775 -0.00001 -0.00001 47 2S -0.00004 -0.36542 0.20530 -0.00013 -0.00001 48 2PX -0.00003 -0.03330 -0.02265 -0.00003 0.00203 49 2PY -0.00003 -0.05332 -0.10649 -0.00018 0.00647 50 2PZ -0.11037 0.00005 0.00002 -0.05173 0.00009 51 3S -0.00004 1.38846 -0.77993 0.00101 -0.00022 52 3PX 0.00016 -0.41554 0.40067 -0.00047 0.03690 53 3PY -0.00075 0.38371 0.33426 0.00072 0.12190 54 3PZ -0.09840 0.00005 0.00003 -0.04456 0.00012 55 4XX 0.00016 0.28397 -0.12858 0.00010 0.07327 56 4YY -0.00012 -0.24234 0.10539 -0.00009 -0.07334 57 4ZZ -0.00009 -0.11455 0.06419 0.00002 -0.00001 58 4XY 0.00007 -0.17036 0.14947 0.00010 0.12658 59 4XZ 0.12869 0.00007 0.00017 -0.21104 0.00082 60 4YZ 0.22614 -0.00016 -0.00018 0.06409 -0.00021 61 5 C 1S 0.00000 0.00015 -0.01586 0.00000 -0.00002 62 2S -0.00007 0.00463 -0.41918 -0.00028 -0.00006 63 2PX -0.00005 0.12122 -0.00316 0.00010 -0.00650 64 2PY -0.00005 0.02794 0.01867 0.00001 -0.00150 65 2PZ -0.01559 0.00003 0.00001 -0.05175 0.00005 66 3S 0.00030 -0.01728 1.59310 0.00029 0.00047 67 3PX -0.00086 -0.48575 -0.13857 -0.00018 -0.12281 68 3PY 0.00034 -0.11965 0.56776 -0.00026 -0.02861 69 3PZ -0.01383 0.00003 0.00010 -0.04459 0.00007 70 4XX 0.00008 -0.01798 -0.28586 -0.00036 -0.05822 71 4YY -0.00007 0.01772 0.33370 0.00032 0.05831 72 4ZZ 0.00002 0.00123 -0.13145 -0.00007 -0.00016 73 4XY -0.00007 0.05271 -0.17546 -0.00009 0.13688 74 4XZ 0.64270 -0.00014 0.00009 -0.04995 0.00048 75 4YZ 0.14116 -0.00018 -0.00022 0.21484 -0.00037 76 6 C 1S 0.00002 0.01362 0.00811 0.00000 -0.00002 77 2S 0.00022 0.36049 0.21388 0.00029 -0.00007 78 2PX 0.00000 -0.05532 0.06596 0.00007 0.00457 79 2PY -0.00001 0.03539 -0.08455 -0.00005 -0.00488 80 2PZ 0.09467 0.00000 0.00002 -0.05174 -0.00004 81 3S -0.00202 -1.36970 -0.81304 -0.00025 0.00088 82 3PX -0.00039 -0.19253 -0.51224 -0.00003 0.08662 83 3PY -0.00058 -0.52958 0.11095 0.00032 -0.09238 84 3PZ 0.08433 0.00008 0.00008 -0.04457 -0.00005 85 4XX -0.00004 -0.06500 0.01783 0.00007 -0.13169 86 4YY -0.00003 0.02413 -0.04245 0.00000 0.13176 87 4ZZ 0.00005 0.11282 0.06727 0.00004 -0.00012 88 4XY -0.00007 -0.34022 -0.20577 -0.00041 0.01004 89 4XZ 0.31222 -0.00018 -0.00005 0.16109 0.00056 90 4YZ -0.26141 0.00000 -0.00025 0.15070 -0.00003 91 7 H 1S 0.00002 -0.21027 0.11824 -0.00004 -0.00004 92 2S 0.00018 0.27108 -0.15245 -0.00014 -0.00008 93 3PX 0.00007 0.25579 -0.02003 0.00018 -0.12597 94 3PY 0.00015 0.11214 0.34404 0.00045 -0.41450 95 3PZ -0.17627 -0.00027 -0.00044 0.41446 0.00129 96 8 H 1S -0.00007 0.00282 -0.24122 -0.00018 0.00002 97 2S -0.00014 -0.00358 0.31108 0.00041 0.00006 98 3PX 0.00007 -0.36183 0.05115 -0.00021 0.42178 99 3PY 0.00001 -0.08145 -0.23795 -0.00026 0.09819 100 3PZ -0.02518 -0.00024 -0.00045 0.41447 0.00070 101 9 H 1S 0.00000 0.20756 0.12298 0.00020 0.00006 102 2S 0.00005 -0.26746 -0.15867 -0.00042 -0.00005 103 3PX 0.00006 0.28211 -0.12721 -0.00002 -0.29591 104 3PY 0.00000 0.00476 0.31774 0.00029 0.31630 105 3PZ 0.15140 -0.00022 -0.00041 0.41440 -0.00059 106 10 H 1S -0.00013 -0.21032 0.11816 0.00002 0.00004 107 2S -0.00005 0.27104 -0.15242 0.00016 0.00003 108 3PX -0.00003 -0.25575 0.02027 -0.00015 -0.12586 109 3PY 0.00011 -0.11243 -0.34392 -0.00048 -0.41456 110 3PZ 0.17640 -0.00027 -0.00039 0.41440 -0.00128 111 11 H 1S 0.00009 0.00272 -0.24123 -0.00024 -0.00007 112 2S 0.00012 -0.00354 0.31105 0.00011 -0.00002 113 3PX 0.00023 0.36188 -0.05092 0.00019 0.42178 114 3PY 0.00003 0.08125 0.23800 0.00029 0.09813 115 3PZ 0.02486 -0.00027 -0.00040 0.41446 -0.00070 116 12 H 1S 0.00009 0.20750 0.12305 0.00025 -0.00006 117 2S -0.00016 -0.26750 -0.15865 -0.00012 0.00001 118 3PX -0.00008 -0.28205 0.12749 -0.00001 -0.29597 119 3PY 0.00005 -0.00502 -0.31774 -0.00033 0.31619 120 3PZ -0.15120 -0.00025 -0.00040 0.41446 0.00059 91 92 93 94 95 V V V V V Eigenvalues -- 2.41431 2.41434 2.44210 2.44212 2.49249 1 1 C 1S 0.00000 0.00003 -0.01630 -0.04799 0.05751 2 2S -0.00009 0.00010 -0.04341 -0.12752 0.08347 3 2PX 0.00000 -0.00010 -0.07369 0.11583 -0.20735 4 2PY 0.00004 -0.00005 -0.34175 0.08917 0.21347 5 2PZ -0.01622 -0.03123 0.00000 0.00000 0.00000 6 3S 0.00064 -0.00160 0.80444 2.36132 -1.79664 7 3PX 0.00044 -0.00075 -0.57456 0.38117 -0.98078 8 3PY 0.00017 -0.00076 -2.09229 0.65709 0.49720 9 3PZ -0.02365 -0.04554 0.00004 -0.00003 0.00001 10 4XX 0.00014 0.00007 -0.18945 0.16187 -0.05362 11 4YY -0.00015 -0.00027 0.31545 0.20864 -0.43025 12 4ZZ -0.00001 0.00019 -0.12312 -0.36229 0.47800 13 4XY 0.00015 0.00016 -0.35207 0.20503 0.13747 14 4XZ 0.11583 0.34042 -0.00002 0.00015 -0.00008 15 4YZ -0.20859 -0.01300 -0.00006 0.00013 0.00011 16 2 C 1S 0.00001 -0.00001 -0.04974 -0.00977 0.00193 17 2S 0.00011 -0.00007 -0.13225 -0.02604 0.00277 18 2PX 0.00004 -0.00019 -0.04970 0.35567 -0.26879 19 2PY 0.00002 -0.00006 -0.10190 0.06498 -0.05370 20 2PZ -0.03520 -0.00149 -0.00001 0.00000 0.00000 21 3S -0.00099 0.00065 2.44771 0.48318 -0.06056 22 3PX 0.00028 -0.00077 -0.39163 2.19789 -0.36039 23 3PY 0.00037 -0.00046 -0.27615 0.47551 -0.04714 24 3PZ -0.05132 -0.00217 0.00011 0.00005 -0.00001 25 4XX -0.00006 -0.00023 0.26629 0.23955 -0.18231 26 4YY 0.00000 0.00026 0.11778 -0.16402 0.16613 27 4ZZ 0.00006 -0.00004 -0.37553 -0.07376 0.01605 28 4XY 0.00014 0.00053 0.14620 -0.41063 0.40057 29 4XZ 0.07632 0.18587 -0.00012 0.00031 -0.00006 30 4YZ -0.36323 0.02689 -0.00013 0.00008 0.00006 31 3 C 1S 0.00001 -0.00003 -0.03341 0.03811 -0.05935 32 2S -0.00008 0.00001 -0.08877 0.10134 -0.08599 33 2PX 0.00000 -0.00008 0.14632 0.21479 -0.10760 34 2PY 0.00004 -0.00001 -0.24281 -0.13075 -0.27859 35 2PZ -0.01897 0.02966 0.00001 -0.00001 -0.00002 36 3S 0.00019 0.00086 1.64260 -1.87786 1.85297 37 3PX -0.00050 -0.00042 1.09014 1.13151 -0.69981 38 3PY 0.00007 0.00048 -1.34226 -1.00758 -0.88810 39 3PZ -0.02763 0.04326 -0.00007 0.00012 -0.00010 40 4XX -0.00017 -0.00017 -0.18916 -0.41418 0.05953 41 4YY 0.00011 0.00032 0.44705 0.11980 0.43989 42 4ZZ 0.00005 -0.00016 -0.25223 0.28777 -0.49329 43 4XY 0.00011 -0.00012 -0.07085 0.12910 -0.09314 44 4XZ -0.03792 0.29748 -0.00017 0.00004 0.00000 45 4YZ -0.25161 0.14058 0.00007 0.00012 -0.00002 46 4 C 1S 0.00001 -0.00001 0.01641 0.04795 0.05746 47 2S 0.00011 -0.00010 0.04361 0.12746 0.08332 48 2PX 0.00006 -0.00004 -0.07360 0.11570 0.20748 49 2PY 0.00010 -0.00013 -0.34190 0.08885 -0.21270 50 2PZ 0.01631 0.03119 0.00000 0.00000 0.00000 51 3S -0.00090 0.00110 -0.80538 -2.36109 -1.79400 52 3PX 0.00063 -0.00040 -0.57333 0.38082 0.98094 53 3PY 0.00023 -0.00083 -2.09269 0.65729 -0.49428 54 3PZ 0.02376 0.04548 -0.00004 0.00002 -0.00002 55 4XX -0.00023 -0.00004 0.18943 -0.16161 -0.05382 56 4YY 0.00019 0.00010 -0.31607 -0.20870 -0.42971 57 4ZZ 0.00005 -0.00008 0.12391 0.36204 0.47758 58 4XY -0.00028 -0.00013 0.35204 -0.20455 0.13720 59 4XZ 0.11610 0.34034 -0.00002 0.00018 -0.00004 60 4YZ -0.20862 -0.01288 -0.00004 0.00013 -0.00012 61 5 C 1S -0.00003 0.00001 0.04971 0.00988 0.00185 62 2S -0.00013 0.00006 0.13220 0.02625 0.00264 63 2PX 0.00001 -0.00009 -0.04937 0.35578 0.26872 64 2PY 0.00010 -0.00003 -0.10179 0.06487 0.05382 65 2PZ 0.03520 0.00159 0.00002 0.00000 0.00000 66 3S 0.00155 -0.00063 -2.44748 -0.48419 -0.05704 67 3PX 0.00024 -0.00066 -0.39193 2.19818 0.36013 68 3PY 0.00074 -0.00043 -0.27591 0.47417 0.04753 69 3PZ 0.05131 0.00231 -0.00010 -0.00005 -0.00002 70 4XX 0.00018 0.00015 -0.26637 -0.24017 -0.18169 71 4YY 0.00002 -0.00018 -0.11757 0.16398 0.16608 72 4ZZ -0.00018 0.00004 0.37536 0.07457 0.01532 73 4XY -0.00013 -0.00037 -0.14572 0.41059 0.40072 74 4XZ 0.07620 0.18594 -0.00012 0.00034 -0.00002 75 4YZ -0.36324 0.02656 -0.00011 0.00008 -0.00010 76 6 C 1S 0.00000 0.00001 0.03333 -0.03819 -0.05939 77 2S 0.00007 0.00001 0.08863 -0.10150 -0.08613 78 2PX -0.00008 -0.00005 0.14622 0.21505 0.10711 79 2PY 0.00005 0.00008 -0.24256 -0.13087 0.27924 80 2PZ 0.01890 -0.02970 -0.00001 0.00001 -0.00002 81 3S -0.00048 -0.00039 -1.64190 1.87865 1.85529 82 3PX -0.00068 -0.00016 1.09088 1.13213 0.69823 83 3PY -0.00005 0.00071 -1.34158 -1.00681 0.89074 84 3PZ 0.02752 -0.04332 0.00007 -0.00011 -0.00006 85 4XX 0.00003 0.00016 0.18909 0.41473 0.05923 86 4YY -0.00005 -0.00018 -0.44648 -0.11989 0.44048 87 4ZZ 0.00002 0.00005 0.25162 -0.28834 -0.49365 88 4XY -0.00005 0.00003 0.07064 -0.12933 -0.09327 89 4XZ -0.03771 0.29750 -0.00018 0.00006 -0.00012 90 4YZ -0.25149 0.14075 0.00007 0.00013 -0.00002 91 7 H 1S 0.00000 0.00007 -0.06383 -0.18712 0.02719 92 2S 0.00009 -0.00012 -0.00327 -0.00909 -0.37232 93 3PX 0.00015 0.00033 0.09725 -0.07902 -0.09129 94 3PY 0.00036 0.00101 0.37052 -0.11196 0.15109 95 3PZ 0.25404 0.48822 0.00003 0.00018 -0.00012 96 8 H 1S 0.00005 -0.00002 -0.19395 -0.03834 0.00099 97 2S -0.00006 0.00007 -0.00935 -0.00193 -0.01230 98 3PX -0.00054 -0.00070 0.06592 -0.38855 -0.22063 99 3PY -0.00010 -0.00018 0.06117 -0.08147 -0.04693 100 3PZ 0.54994 0.02361 0.00012 0.00000 -0.00007 101 9 H 1S 0.00003 -0.00007 -0.13014 0.14885 -0.02796 102 2S 0.00010 -0.00003 -0.00626 0.00729 0.38435 103 3PX 0.00034 0.00072 -0.18596 -0.20701 -0.02547 104 3PY -0.00046 -0.00065 0.24263 0.17121 -0.17115 105 3PZ 0.29585 -0.46415 0.00014 -0.00019 0.00007 106 10 H 1S 0.00001 -0.00008 0.06379 0.18715 0.02708 107 2S -0.00015 0.00001 0.00303 0.00915 -0.37213 108 3PX 0.00018 0.00028 0.09706 -0.07918 0.09112 109 3PY 0.00044 0.00093 0.37033 -0.11267 -0.15159 110 3PZ -0.25449 -0.48804 0.00000 -0.00017 0.00002 111 11 H 1S -0.00005 0.00001 0.19396 0.03828 0.00076 112 2S 0.00018 -0.00007 0.00941 0.00166 -0.01218 113 3PX -0.00057 -0.00057 0.06667 -0.38843 0.22066 114 3PY -0.00011 -0.00015 0.06132 -0.08131 0.04694 115 3PZ -0.54992 -0.02416 -0.00014 -0.00001 -0.00009 116 12 H 1S -0.00003 0.00009 0.13018 -0.14882 -0.02806 117 2S -0.00016 0.00013 0.00645 -0.00709 0.38453 118 3PX 0.00030 0.00065 -0.18638 -0.20667 0.02587 119 3PY -0.00039 -0.00063 0.24293 0.17074 0.17077 120 3PZ -0.29545 0.46437 -0.00011 0.00016 -0.00008 96 97 98 99 100 V V V V V Eigenvalues -- 2.49251 2.52471 2.59345 2.59925 2.59926 1 1 C 1S 0.03533 0.05886 0.00003 -0.00001 0.00002 2 2S 0.05115 0.59794 0.00031 0.00002 0.00001 3 2PX -0.22105 -0.22523 -0.06679 -0.00021 -0.00024 4 2PY -0.17653 0.06857 -0.21988 -0.00082 -0.00059 5 2PZ 0.00000 0.00000 0.00000 -0.00377 -0.00255 6 3S -1.10276 -5.62967 -0.00097 0.00013 -0.00046 7 3PX -0.72632 -3.21045 -1.14305 -0.00392 -0.00315 8 3PY -0.10003 0.97703 -3.75874 -0.01301 -0.00941 9 3PZ 0.00004 0.00005 0.00007 0.05821 0.04016 10 4XX -0.28657 -0.25173 -0.19187 -0.00073 -0.00057 11 4YY -0.01077 -0.07774 0.19188 0.00073 0.00043 12 4ZZ 0.29365 0.31058 0.00008 -0.00001 0.00015 13 4XY -0.35281 0.06740 -0.33075 -0.00117 -0.00092 14 4XZ 0.00016 -0.00003 0.00213 -0.38250 -0.29468 15 4YZ 0.00007 -0.00006 -0.00046 0.16875 0.01427 16 2 C 1S -0.06746 -0.05885 -0.00003 -0.00001 -0.00002 17 2S -0.09766 -0.59790 -0.00028 -0.00001 -0.00001 18 2PX 0.06224 0.05348 -0.22380 -0.00072 -0.00058 19 2PY -0.29931 -0.22928 -0.05204 -0.00019 -0.00020 20 2PZ 0.00002 0.00003 0.00000 -0.00040 0.00455 21 3S 2.10647 5.62967 0.00058 0.00023 0.00063 22 3PX 0.27975 0.76206 -3.82655 -0.01309 -0.00952 23 3PY -1.23932 -3.26809 -0.89131 -0.00318 -0.00256 24 3PZ 0.00009 0.00022 -0.00003 0.00568 -0.07050 25 4XX 0.37417 0.07078 -0.15228 -0.00047 -0.00030 26 4YY 0.19348 0.25866 0.15231 0.00052 0.00040 27 4ZZ -0.56067 -0.31055 -0.00012 -0.00005 -0.00013 28 4XY 0.06502 -0.05352 0.35712 0.00121 0.00096 29 4XZ 0.00005 -0.00001 0.00013 -0.09408 0.10729 30 4YZ 0.00006 -0.00014 0.00119 0.01982 -0.49089 31 3 C 1S 0.03213 0.05886 0.00003 0.00001 0.00000 32 2S 0.04655 0.59792 0.00024 0.00000 0.00000 33 2PX 0.27109 0.17200 -0.15704 -0.00052 -0.00031 34 2PY -0.07678 0.16079 0.16775 0.00060 0.00036 35 2PZ 0.00001 0.00003 0.00000 0.00409 -0.00199 36 3S -1.00399 -5.62967 -0.00018 -0.00039 -0.00006 37 3PX 0.65933 2.45127 -2.68393 -0.00910 -0.00656 38 3PY 0.18058 2.29194 2.86907 0.01001 0.00707 39 3PZ 0.00007 0.00030 -0.00003 -0.06388 0.03034 40 4XX -0.47280 -0.17176 0.34398 0.00120 0.00074 41 4YY 0.20247 -0.15770 -0.34400 -0.00120 -0.00080 42 4ZZ 0.26709 0.31059 0.00012 0.00002 0.00006 43 4XY 0.08438 -0.12071 -0.02647 0.00000 -0.00007 44 4XZ -0.00013 -0.00009 0.00071 -0.30672 0.21219 45 4YZ 0.00002 -0.00013 0.00077 -0.33854 0.08997 46 4 C 1S 0.03540 -0.05887 -0.00003 0.00000 0.00002 47 2S 0.05127 -0.59797 -0.00026 -0.00001 0.00001 48 2PX 0.22130 -0.22534 0.06685 0.00025 0.00025 49 2PY 0.17696 0.06831 0.21986 0.00081 0.00058 50 2PZ 0.00000 0.00000 0.00001 -0.00372 -0.00262 51 3S -1.10583 5.62998 0.00033 0.00012 -0.00056 52 3PX 0.72727 -3.21154 1.14137 0.00388 0.00315 53 3PY 0.10162 0.97402 3.75922 0.01306 0.00934 54 3PZ 0.00002 -0.00001 0.00006 0.05821 0.04016 55 4XX -0.28672 0.25188 -0.19168 -0.00070 -0.00053 56 4YY -0.01110 0.07764 0.19172 0.00073 0.00042 57 4ZZ 0.29426 -0.31065 -0.00014 -0.00003 0.00012 58 4XY -0.35325 -0.06718 -0.33087 -0.00118 -0.00091 59 4XZ -0.00018 -0.00001 -0.00213 0.38241 0.29508 60 4YZ 0.00001 -0.00007 0.00046 -0.16823 -0.01406 61 5 C 1S -0.06746 0.05886 0.00003 -0.00001 -0.00002 62 2S -0.09763 0.59791 0.00030 0.00001 -0.00003 63 2PX -0.06135 0.05320 0.22380 0.00072 0.00059 64 2PY 0.29951 -0.22936 0.05210 0.00020 0.00016 65 2PZ 0.00002 -0.00003 0.00000 -0.00032 0.00455 66 3S 2.10631 -5.62988 -0.00081 0.00019 0.00059 67 3PX -0.27642 0.75895 3.82699 0.01317 0.00952 68 3PY 1.23993 -3.26890 0.88961 0.00316 0.00261 69 3PZ 0.00006 -0.00018 -0.00004 0.00568 -0.07050 70 4XX 0.37398 -0.07068 -0.15211 -0.00048 -0.00030 71 4YY 0.19367 -0.25879 0.15211 0.00052 0.00044 72 4ZZ -0.56068 0.31058 0.00011 -0.00006 -0.00014 73 4XY 0.06552 0.05326 0.35722 0.00124 0.00096 74 4XZ -0.00008 0.00000 -0.00015 0.09395 -0.10675 75 4YZ 0.00005 -0.00015 -0.00119 -0.01947 0.49105 76 6 C 1S 0.03206 -0.05886 -0.00003 0.00001 0.00000 77 2S 0.04635 -0.59791 -0.00034 0.00000 0.00000 78 2PX -0.27070 0.17182 0.15700 0.00055 0.00031 79 2PY 0.07656 0.16097 -0.16780 -0.00057 -0.00038 80 2PZ 0.00001 -0.00003 0.00000 0.00413 -0.00192 81 3S -1.00012 5.62956 0.00119 -0.00030 -0.00013 82 3PX -0.65765 2.44910 2.68527 0.00913 0.00661 83 3PY -0.18115 2.29419 -2.86790 -0.01003 -0.00715 84 3PZ 0.00005 -0.00025 -0.00003 -0.06389 0.03033 85 4XX -0.47232 0.17155 0.34402 0.00118 0.00078 86 4YY 0.20254 0.15789 -0.34401 -0.00123 -0.00081 87 4ZZ 0.26641 -0.31056 -0.00010 0.00007 0.00003 88 4XY 0.08402 0.12072 -0.02623 -0.00002 -0.00006 89 4XZ 0.00011 -0.00009 -0.00073 0.30650 -0.21175 90 4YZ 0.00008 -0.00014 -0.00075 0.33904 -0.08988 91 7 H 1S 0.01656 -0.02644 0.00002 0.00000 -0.00001 92 2S -0.22898 -0.92387 -0.00027 0.00000 -0.00008 93 3PX -0.13321 -0.26925 0.11080 0.00036 0.00024 94 3PY -0.16068 0.08169 0.36492 0.00123 0.00090 95 3PZ 0.00012 0.00004 0.00216 -0.42752 -0.29475 96 8 H 1S -0.03176 0.02645 -0.00006 0.00000 0.00000 97 2S 0.43680 0.92380 0.00018 0.00003 0.00010 98 3PX 0.02844 0.06372 0.37151 0.00125 0.00091 99 3PY -0.15147 -0.27405 0.08646 0.00029 0.00020 100 3PZ -0.00011 0.00004 -0.00113 -0.04183 0.51757 101 9 H 1S 0.01521 -0.02644 0.00004 0.00000 0.00000 102 2S -0.20792 -0.92387 -0.00016 -0.00004 -0.00002 103 3PX 0.18912 0.20542 0.26057 0.00085 0.00066 104 3PY -0.09487 0.19229 -0.27846 -0.00097 -0.00066 105 3PZ 0.00005 0.00009 -0.00104 0.46901 -0.22291 106 10 H 1S 0.01675 0.02642 -0.00008 0.00001 0.00000 107 2S -0.22911 0.92393 0.00014 0.00001 -0.00009 108 3PX 0.13312 -0.26923 -0.11082 -0.00036 -0.00024 109 3PY 0.16039 0.08184 -0.36490 -0.00124 -0.00089 110 3PZ 0.00018 0.00000 0.00217 -0.42731 -0.29503 111 11 H 1S -0.03178 -0.02644 0.00003 0.00000 0.00001 112 2S 0.43675 -0.92383 -0.00025 0.00003 0.00010 113 3PX -0.02907 0.06388 -0.37150 -0.00126 -0.00091 114 3PY 0.15130 -0.27402 -0.08651 -0.00028 -0.00021 115 3PZ 0.00003 -0.00001 -0.00112 -0.04150 0.51760 116 12 H 1S 0.01501 0.02645 -0.00005 -0.00001 0.00000 117 2S -0.20768 0.92385 0.00026 -0.00003 -0.00002 118 3PX -0.18929 0.20552 -0.26055 -0.00086 -0.00067 119 3PY 0.09508 0.19217 0.27850 0.00097 0.00067 120 3PZ 0.00012 -0.00004 -0.00104 0.46916 -0.22256 101 102 103 104 105 V V V V V Eigenvalues -- 2.65489 2.77051 2.81019 2.81023 3.04829 1 1 C 1S -0.00001 0.00000 0.02967 -0.06756 -0.00308 2 2S -0.00016 0.00002 0.06377 -0.14538 -0.10452 3 2PX -0.00009 -0.00001 -0.04610 -0.12779 0.00089 4 2PY -0.00006 0.00001 -0.29389 -0.09624 0.25775 5 2PZ 0.00002 0.04147 0.00002 0.00002 -0.00001 6 3S 0.00068 0.00009 -0.99885 2.27760 0.29614 7 3PX 0.00000 0.00005 -0.46610 0.67652 -0.19731 8 3PY -0.00132 0.00001 -0.36829 -0.42970 -0.51929 9 3PZ 0.00013 -0.11463 0.00002 0.00000 0.00001 10 4XX -0.00008 0.00001 0.09260 -0.06086 0.28384 11 4YY 0.00008 0.00003 -0.23855 0.39368 -0.34630 12 4ZZ -0.00001 -0.00004 0.18777 -0.42772 -0.00833 13 4XY -0.00010 -0.00005 0.00985 0.23633 0.57482 14 4XZ -0.16143 0.38775 0.00006 0.00002 -0.00002 15 4YZ -0.52960 -0.11828 -0.00007 0.00003 -0.00001 16 2 C 1S 0.00001 0.00001 -0.07335 0.00814 -0.00815 17 2S 0.00008 0.00002 -0.15778 0.01742 -0.27075 18 2PX -0.00001 -0.00001 0.01128 0.31397 -0.00961 19 2PY -0.00003 -0.00003 0.10765 0.06151 0.19440 20 2PZ -0.00002 -0.04148 0.00001 0.00001 -0.00002 21 3S -0.00040 -0.00020 2.47204 -0.27306 0.77485 22 3PX -0.00120 -0.00004 0.24745 0.49492 -0.09768 23 3PY -0.00007 0.00011 -0.80301 0.21043 0.07359 24 3PZ -0.00010 0.11463 0.00010 0.00000 0.00004 25 4XX -0.00010 -0.00003 0.47019 -0.10017 -0.00803 26 4YY 0.00009 0.00004 -0.10893 0.06031 -0.15317 27 4ZZ 0.00001 0.00003 -0.46432 0.05147 -0.02252 28 4XY 0.00019 0.00001 0.17993 0.09309 -0.06587 29 4XZ -0.53927 -0.09234 -0.00002 0.00014 -0.00002 30 4YZ -0.12576 0.39474 0.00002 0.00000 0.00006 31 3 C 1S 0.00001 0.00000 0.04367 0.05948 -0.00497 32 2S 0.00008 0.00003 0.09399 0.12789 -0.16598 33 2PX -0.00014 -0.00003 0.13263 -0.19072 -0.05889 34 2PY 0.00010 -0.00002 -0.23096 0.08241 0.23491 35 2PZ 0.00004 0.04146 0.00001 -0.00001 0.00002 36 3S -0.00033 0.00016 -1.47303 -2.00356 0.47330 37 3PX -0.00083 -0.00005 0.65827 0.28069 0.36818 38 3PY 0.00116 -0.00004 0.02741 0.69439 -0.30720 39 3PZ 0.00008 -0.11463 0.00007 0.00007 -0.00002 40 4XX 0.00009 0.00003 -0.00753 -0.19270 0.45332 41 4YY -0.00009 0.00007 -0.20779 -0.10005 -0.55245 42 4ZZ 0.00000 -0.00008 0.27654 0.37646 -0.01374 43 4XY 0.00000 0.00002 0.21885 0.31185 -0.06698 44 4XZ -0.37826 -0.29633 -0.00009 0.00007 0.00000 45 4YZ 0.40432 -0.27666 0.00004 -0.00006 -0.00005 46 4 C 1S -0.00001 0.00000 0.02962 -0.06758 0.00313 47 2S -0.00016 0.00000 0.06379 -0.14532 0.10422 48 2PX 0.00008 0.00001 0.04603 0.12776 0.00121 49 2PY 0.00006 -0.00003 0.29393 0.09625 0.25747 50 2PZ -0.00003 -0.04146 0.00002 0.00001 0.00000 51 3S 0.00075 -0.00010 -0.99961 2.27697 -0.29687 52 3PX -0.00001 0.00006 0.46613 -0.67664 -0.19669 53 3PY 0.00131 -0.00003 0.36863 0.42894 -0.51949 54 3PZ -0.00008 0.11463 0.00002 0.00001 0.00000 55 4XX -0.00009 0.00003 0.09247 -0.06102 -0.28346 56 4YY 0.00011 -0.00004 -0.23861 0.39375 0.34582 57 4ZZ -0.00002 0.00003 0.18757 -0.42779 0.00866 58 4XY -0.00012 0.00003 0.00997 0.23620 -0.57509 59 4XZ 0.16087 0.38805 -0.00004 -0.00003 -0.00001 60 4YZ 0.52978 -0.11739 0.00003 -0.00004 0.00000 61 5 C 1S 0.00001 0.00000 -0.07335 0.00808 0.00814 62 2S 0.00008 0.00001 -0.15778 0.01745 0.27080 63 2PX 0.00000 0.00001 -0.01127 -0.31400 -0.00921 64 2PY 0.00004 -0.00005 -0.10764 -0.06141 0.19454 65 2PZ 0.00003 0.04148 0.00001 0.00001 0.00003 66 3S -0.00035 0.00006 2.47195 -0.27367 -0.77474 67 3PX 0.00117 0.00000 -0.24665 -0.49505 -0.09756 68 3PY 0.00006 0.00004 0.80321 -0.21022 0.07371 69 3PZ 0.00011 -0.11463 0.00009 0.00000 -0.00006 70 4XX -0.00007 0.00000 0.47026 -0.10017 0.00807 71 4YY 0.00007 0.00000 -0.10902 0.06014 0.15316 72 4ZZ 0.00000 -0.00002 -0.46434 0.05124 0.02248 73 4XY 0.00014 -0.00003 0.17979 0.09313 0.06597 74 4XZ 0.53942 -0.09143 0.00001 -0.00018 -0.00003 75 4YZ 0.12518 0.39497 -0.00002 0.00001 0.00007 76 6 C 1S 0.00001 0.00000 0.04372 0.05945 0.00494 77 2S 0.00008 -0.00003 0.09395 0.12793 0.16623 78 2PX 0.00013 -0.00005 -0.13267 0.19075 -0.05884 79 2PY -0.00009 -0.00006 0.23090 -0.08237 0.23532 80 2PZ -0.00001 -0.04147 0.00001 -0.00001 -0.00002 81 3S -0.00035 0.00003 -1.47233 -2.00433 -0.47267 82 3PX 0.00076 0.00001 -0.65797 -0.28030 0.36855 83 3PY -0.00109 0.00000 -0.02781 -0.69497 -0.30680 84 3PZ -0.00013 0.11463 0.00007 0.00007 0.00003 85 4XX 0.00008 0.00001 -0.00753 -0.19293 -0.45336 86 4YY -0.00009 -0.00003 -0.20763 -0.09995 0.55259 87 4ZZ 0.00001 0.00002 0.27671 0.37635 0.01347 88 4XY 0.00001 -0.00001 0.21893 0.31181 0.06652 89 4XZ 0.37870 -0.29569 0.00008 -0.00012 -0.00002 90 4YZ -0.40391 -0.27734 -0.00009 0.00006 -0.00004 91 7 H 1S 0.00001 0.00000 0.01995 -0.04558 -0.01757 92 2S 0.00007 0.00000 0.00719 -0.01655 -0.05017 93 3PX 0.00001 -0.00002 0.19357 -0.15324 0.12778 94 3PY 0.00016 -0.00004 0.32213 0.21385 0.42235 95 3PZ -0.00048 0.35268 0.00003 0.00002 0.00000 96 8 H 1S 0.00000 -0.00001 -0.04945 0.00542 -0.04538 97 2S -0.00004 -0.00002 -0.01793 0.00195 -0.12921 98 3PX -0.00003 -0.00001 -0.09407 -0.37972 0.06046 99 3PY -0.00003 -0.00002 0.21074 -0.11407 0.01556 100 3PZ 0.00023 -0.35268 -0.00005 0.00001 -0.00004 101 9 H 1S 0.00000 0.00000 0.02948 0.04007 -0.02788 102 2S -0.00003 0.00001 0.01069 0.01456 -0.07957 103 3PX 0.00018 0.00000 -0.31782 0.02687 -0.25828 104 3PY -0.00021 -0.00003 0.14203 -0.29757 0.27722 105 3PZ -0.00006 0.35270 -0.00001 -0.00004 0.00002 106 10 H 1S 0.00000 -0.00001 0.02002 -0.04555 0.01745 107 2S 0.00007 -0.00002 0.00723 -0.01655 0.04995 108 3PX 0.00001 0.00001 -0.19364 0.15329 0.12792 109 3PY -0.00008 -0.00003 -0.32222 -0.21364 0.42233 110 3PZ 0.00005 -0.35270 0.00001 0.00000 0.00000 111 11 H 1S -0.00001 0.00000 -0.04943 0.00551 0.04539 112 2S -0.00004 -0.00001 -0.01792 0.00205 0.12924 113 3PX -0.00005 -0.00001 0.09384 0.37972 0.06039 114 3PY 0.00001 -0.00005 -0.21078 0.11412 0.01555 115 3PZ -0.00033 0.35270 -0.00003 0.00002 0.00005 116 12 H 1S 0.00000 -0.00001 0.02942 0.04012 0.02798 117 2S -0.00003 -0.00002 0.01065 0.01456 0.07975 118 3PX -0.00011 -0.00004 0.31771 -0.02700 -0.25820 119 3PY 0.00015 -0.00005 -0.14195 0.29774 0.27726 120 3PZ 0.00048 -0.35268 -0.00003 -0.00005 -0.00003 106 107 108 109 110 V V V V V Eigenvalues -- 3.04832 3.18988 3.23556 3.24848 3.24849 1 1 C 1S -0.00756 -0.12203 -0.02900 -0.01733 0.02316 2 2S -0.25210 -0.26454 0.25102 0.19013 -0.25420 3 2PX -0.20050 -0.00087 -0.28320 -0.23430 0.35828 4 2PY -0.04569 0.00030 0.08602 0.14863 -0.05102 5 2PZ 0.00000 0.00002 0.00002 0.00001 -0.00002 6 3S 0.72010 6.86388 0.26966 0.16694 -0.22346 7 3PX -0.01802 3.48443 -0.17048 -0.21548 0.30488 8 3PY 0.24539 -1.05990 0.05211 0.09428 -0.07102 9 3PZ 0.00001 -0.00006 0.00002 0.00002 -0.00002 10 4XX -0.24162 0.01714 0.27675 0.26763 -0.32518 11 4YY 0.09134 0.45213 -0.14533 -0.14654 0.16325 12 4ZZ -0.02087 -0.56981 -0.16469 -0.11700 0.15644 13 4XY -0.21015 0.16849 -0.16325 -0.12082 0.21800 14 4XZ 0.00001 -0.00005 -0.00006 -0.00002 0.00007 15 4YZ 0.00003 -0.00007 0.00002 0.00001 -0.00002 16 2 C 1S -0.00106 0.12203 -0.02900 -0.02873 -0.00344 17 2S -0.03582 0.26442 0.25096 0.31517 0.03778 18 2PX -0.26379 0.00016 -0.06719 -0.11119 0.07729 19 2PY -0.03522 -0.00083 0.28816 0.42948 0.07263 20 2PZ -0.00001 -0.00004 0.00000 -0.00001 0.00000 21 3S 0.10206 -6.86390 0.26926 0.27730 0.03332 22 3PX 0.57645 -0.82659 -0.04022 -0.09191 0.02289 23 3PY 0.14707 3.54696 0.17383 0.37624 0.05302 24 3PZ 0.00001 -0.00024 -0.00002 -0.00001 0.00000 25 4XX -0.28516 -0.46964 -0.16222 -0.24403 -0.01369 26 4YY 0.26392 0.00030 0.29353 0.44477 0.03778 27 4ZZ -0.00283 0.56983 -0.16463 -0.19403 -0.02326 28 4XY 0.65730 -0.13362 -0.12944 -0.19059 -0.05941 29 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00001 30 4YZ 0.00001 0.00005 -0.00001 0.00000 0.00001 31 3 C 1S 0.00649 -0.12203 -0.02898 -0.01139 -0.02662 32 2S 0.21666 -0.26450 0.25075 0.12499 0.29201 33 2PX -0.22331 0.00058 0.21579 0.07049 0.32474 34 2PY 0.01400 0.00070 0.20201 0.18234 0.25400 35 2PZ -0.00003 -0.00002 0.00002 0.00001 0.00004 36 3S -0.61886 6.86384 0.26941 0.10997 0.25662 37 3PX 0.19417 -2.65999 0.13011 0.09062 0.27118 38 3PY -0.31853 -2.48774 0.12134 0.12825 0.23500 39 3PZ 0.00003 -0.00034 0.00003 0.00002 0.00003 40 4XX 0.45390 0.21732 0.08256 0.08218 0.10273 41 4YY -0.32486 0.25194 0.04868 -0.00253 0.08325 42 4ZZ 0.01784 -0.56981 -0.16452 -0.07694 -0.17971 43 4XY 0.00681 -0.30179 0.29227 0.17210 0.40853 44 4XZ 0.00007 0.00010 0.00004 0.00002 0.00004 45 4YZ 0.00001 0.00005 0.00004 0.00001 0.00005 46 4 C 1S 0.00755 0.12203 -0.02896 0.01734 -0.02319 47 2S 0.25222 0.26453 0.25068 -0.19035 0.25438 48 2PX -0.20079 -0.00087 0.28274 -0.23474 0.35837 49 2PY -0.04600 0.00036 -0.08583 0.14870 -0.05099 50 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 51 3S -0.71995 -6.86393 0.26897 -0.16730 0.22353 52 3PX -0.01828 3.48515 0.17027 -0.21580 0.30489 53 3PY 0.24535 -1.05764 -0.05196 0.09439 -0.07094 54 3PZ 0.00000 0.00002 -0.00001 0.00000 -0.00001 55 4XX 0.24152 -0.01702 0.27636 -0.26804 0.32538 56 4YY -0.09121 -0.45227 -0.14518 0.14677 -0.16340 57 4ZZ 0.02077 0.56982 -0.16444 0.11714 -0.15656 58 4XY 0.21034 -0.16827 -0.16287 0.12092 -0.21793 59 4XZ 0.00001 -0.00003 -0.00002 0.00002 0.00000 60 4YZ 0.00001 -0.00007 0.00000 0.00000 0.00000 61 5 C 1S 0.00110 -0.12203 -0.02899 0.02875 0.00341 62 2S 0.03550 -0.26443 0.25080 -0.31533 -0.03745 63 2PX -0.26363 0.00022 0.06698 -0.11118 0.07746 64 2PY -0.03561 -0.00080 -0.28800 0.42971 0.07202 65 2PZ 0.00001 0.00006 0.00001 -0.00002 0.00000 66 3S -0.10272 6.86394 0.26948 -0.27748 -0.03274 67 3PX 0.57662 -0.82430 0.04004 -0.09171 0.02296 68 3PY 0.14644 3.54753 -0.17348 0.37642 0.05255 69 3PZ -0.00001 0.00021 0.00000 -0.00001 0.00000 70 4XX 0.28467 0.46978 -0.16209 0.24422 0.01339 71 4YY -0.26354 -0.00043 0.29332 -0.44506 -0.03724 72 4ZZ 0.00316 -0.56982 -0.16456 0.19412 0.02303 73 4XY -0.65753 0.13338 -0.12931 0.19046 0.05916 74 4XZ -0.00001 -0.00005 0.00002 -0.00002 0.00000 75 4YZ 0.00001 0.00004 -0.00006 0.00007 0.00002 76 6 C 1S -0.00652 0.12203 -0.02899 0.01141 0.02659 77 2S -0.21647 0.26450 0.25095 -0.12507 -0.29181 78 2PX -0.22290 0.00062 -0.21601 0.07038 0.32460 79 2PY 0.01393 0.00068 -0.20219 0.18229 0.25393 80 2PZ 0.00003 0.00005 0.00000 0.00000 0.00000 81 3S 0.61935 -6.86387 0.26925 -0.10990 -0.25651 82 3PX 0.19451 -2.65837 -0.13040 0.09054 0.27102 83 3PY -0.31826 -2.48947 -0.12168 0.12811 0.23512 84 3PZ -0.00004 0.00030 0.00000 0.00000 0.00000 85 4XX -0.45380 -0.21756 0.08250 -0.08211 -0.10248 86 4YY 0.32483 -0.25171 0.04883 0.00249 -0.08341 87 4ZZ -0.01805 0.56982 -0.16461 0.07700 0.17959 88 4XY -0.00718 0.30178 0.29257 -0.17209 -0.40838 89 4XZ 0.00006 0.00009 0.00003 -0.00001 -0.00002 90 4YZ 0.00003 0.00003 0.00003 -0.00002 -0.00002 91 7 H 1S -0.04239 0.02012 -0.32058 -0.28256 0.37787 92 2S -0.12070 0.60150 -0.28426 -0.27249 0.36444 93 3PX -0.05455 -0.24848 -0.54727 -0.47279 0.61617 94 3PY -0.17444 0.07573 0.16626 0.11599 -0.20809 95 3PZ 0.00000 -0.00002 0.00002 0.00004 -0.00003 96 8 H 1S -0.00608 -0.02013 -0.32047 -0.46857 -0.05621 97 2S -0.01716 -0.60144 -0.28422 -0.45192 -0.05422 98 3PX -0.46124 0.05897 -0.12971 -0.17892 -0.05409 99 3PY -0.10699 -0.25299 0.55687 0.78602 0.08669 100 3PZ 0.00000 0.00004 0.00000 -0.00001 -0.00001 101 9 H 1S 0.03643 0.02013 -0.32017 -0.18594 -0.43396 102 2S 0.10364 0.60149 -0.28385 -0.17938 -0.41845 103 3PX -0.19966 0.18967 0.41713 0.25442 0.53622 104 3PY 0.21141 0.17747 0.39030 0.19626 0.51959 105 3PZ -0.00003 0.00002 0.00004 0.00003 0.00006 106 10 H 1S 0.04246 -0.02011 -0.32007 0.28297 -0.37802 107 2S 0.12081 -0.60150 -0.28378 0.27291 -0.36450 108 3PX -0.05462 -0.24858 0.54643 -0.47350 0.61647 109 3PY -0.17437 0.07551 -0.16586 0.11607 -0.20799 110 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 111 11 H 1S 0.00595 0.02015 -0.32025 0.46880 0.05561 112 2S 0.01693 0.60147 -0.28397 0.45212 0.05361 113 3PX -0.46123 0.05872 0.12952 -0.17886 -0.05383 114 3PY -0.10712 -0.25301 -0.55653 0.78643 0.08570 115 3PZ 0.00001 -0.00005 0.00000 -0.00002 0.00001 116 12 H 1S -0.03635 -0.02012 -0.32046 0.18590 0.43376 117 2S -0.10349 -0.60147 -0.28417 0.17927 0.41833 118 3PX -0.19960 0.18953 -0.41737 0.25431 0.53586 119 3PY 0.21147 0.17766 -0.39076 0.19630 0.51948 120 3PZ 0.00004 -0.00004 0.00003 -0.00001 -0.00002 111 112 113 114 115 V V V V V Eigenvalues -- 3.39388 3.50866 3.50868 3.95145 4.12718 1 1 C 1S 0.00003 0.05395 -0.04113 0.06119 -0.18861 2 2S -0.00024 -0.27816 0.21203 -0.14059 1.28356 3 2PX 0.10025 0.29375 -0.27674 0.27504 0.11671 4 2PY 0.33008 -0.18040 -0.03512 -0.08358 -0.03549 5 2PZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 6 3S -0.00057 -0.50663 0.38657 -1.28972 0.31243 7 3PX -0.36093 0.26767 -0.17468 -0.27179 -0.02197 8 3PY -1.18722 -0.02982 0.12011 0.08294 0.00668 9 3PZ 0.00012 -0.00001 0.00002 -0.00001 0.00000 10 4XX 0.29340 -0.36906 0.31755 -0.39634 -0.81636 11 4YY -0.29355 0.38789 -0.33187 0.64970 -0.66080 12 4ZZ 0.00024 0.30108 -0.22962 0.26515 -0.71867 13 4XY 0.50611 0.33590 -0.19437 0.40455 0.06015 14 4XZ -0.00006 0.00004 -0.00004 0.00002 0.00001 15 4YZ -0.00001 -0.00002 0.00001 -0.00006 -0.00001 16 2 C 1S -0.00002 0.00873 0.06727 -0.06115 -0.18859 17 2S 0.00023 -0.04506 -0.34677 0.14039 1.28350 18 2PX 0.33614 0.15065 0.07645 -0.06519 0.02768 19 2PY 0.07807 -0.02014 -0.40939 0.27993 -0.11880 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00000 21 3S 0.00023 -0.08181 -0.63191 1.28969 0.31234 22 3PX -1.20869 -0.06797 0.08497 0.06475 -0.00522 23 3PY -0.28150 -0.05967 -0.31938 -0.27664 0.02239 24 3PZ -0.00006 0.00000 -0.00001 0.00004 0.00002 25 4XX 0.23312 0.04785 0.54767 -0.69134 -0.65456 26 4YY -0.23299 -0.04473 -0.52422 0.43819 -0.82246 27 4ZZ -0.00016 0.04870 0.37546 -0.26502 -0.71862 28 4XY -0.54636 0.09235 0.29639 -0.32115 0.04776 29 4XZ 0.00001 0.00002 0.00000 -0.00002 0.00001 30 4YZ -0.00002 0.00001 0.00001 -0.00003 0.00000 31 3 C 1S -0.00001 -0.06259 -0.02616 0.06118 -0.18860 32 2S -0.00009 0.32270 0.13495 -0.14054 1.28353 33 2PX 0.23598 0.24493 0.20848 -0.20993 -0.08910 34 2PY -0.25166 0.30499 0.01371 -0.19638 -0.08332 35 2PZ 0.00001 0.00003 0.00002 -0.00003 -0.00001 36 3S 0.00012 0.58807 0.24545 -1.28969 0.31232 37 3PX -0.84770 0.24585 0.04286 0.20773 0.01681 38 3PY 0.90628 0.18714 0.14205 0.19386 0.01572 39 3PZ -0.00006 0.00002 0.00001 0.00003 -0.00002 40 4XX -0.52634 0.00643 0.05821 0.08473 -0.74480 41 4YY 0.52626 -0.02821 -0.06741 0.16856 -0.73231 42 4ZZ 0.00002 -0.34937 -0.14599 0.26511 -0.71863 43 4XY 0.04086 0.63855 0.26232 -0.72531 -0.10786 44 4XZ -0.00005 0.00007 0.00001 -0.00004 0.00000 45 4YZ 0.00002 0.00005 0.00004 -0.00007 -0.00001 46 4 C 1S -0.00001 0.05389 -0.04121 -0.06119 -0.18860 47 2S 0.00021 -0.27781 0.21252 0.14061 1.28352 48 2PX -0.10051 -0.29373 0.27682 0.27508 -0.11673 49 2PY -0.33001 0.18034 0.03515 -0.08351 0.03543 50 2PZ -0.00003 0.00001 0.00001 0.00000 0.00000 51 3S 0.00006 -0.50638 0.38693 1.28975 0.31241 52 3PX 0.36052 -0.26758 0.17476 -0.27201 0.02198 53 3PY 1.18738 0.02982 -0.12014 0.08223 -0.00665 54 3PZ 0.00012 0.00000 0.00000 0.00001 0.00000 55 4XX 0.29324 -0.36921 0.31784 0.39657 -0.81638 56 4YY -0.29312 0.38792 -0.33230 -0.64996 -0.66073 57 4ZZ -0.00012 0.30081 -0.22998 -0.26517 -0.71864 58 4XY 0.50638 0.33538 -0.19420 -0.40417 0.06007 59 4XZ 0.00005 -0.00001 0.00000 -0.00001 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00001 61 5 C 1S 0.00002 0.00864 0.06728 0.06115 -0.18858 62 2S -0.00019 -0.04448 -0.34685 -0.14040 1.28345 63 2PX -0.33607 -0.15063 -0.07637 -0.06512 -0.02761 64 2PY -0.07837 0.02010 0.40943 0.27997 0.11881 65 2PZ 0.00002 0.00000 -0.00001 0.00000 0.00000 66 3S -0.00035 -0.08144 -0.63202 -1.28971 0.31231 67 3PX 1.20883 0.06800 -0.08499 0.06402 0.00520 68 3PY 0.28103 0.05954 0.31937 -0.27681 -0.02241 69 3PZ -0.00006 0.00000 -0.00002 -0.00004 0.00002 70 4XX 0.23263 0.04756 0.54793 0.69153 -0.65450 71 4YY -0.23277 -0.04462 -0.52448 -0.43839 -0.82246 72 4ZZ 0.00016 0.04827 0.37552 0.26502 -0.71859 73 4XY -0.54658 0.09218 0.29588 0.32074 0.04768 74 4XZ -0.00001 -0.00003 0.00000 -0.00003 -0.00001 75 4YZ 0.00003 -0.00001 0.00003 0.00000 0.00002 76 6 C 1S -0.00005 -0.06263 -0.02608 -0.06118 -0.18860 77 2S 0.00032 0.32291 0.13438 0.14053 1.28352 78 2PX -0.23577 -0.24488 -0.20839 -0.20987 0.08905 79 2PY 0.25185 -0.30505 -0.01367 -0.19642 0.08338 80 2PZ 0.00001 0.00000 0.00001 0.00001 0.00000 81 3S 0.00080 0.58822 0.24516 1.28969 0.31232 82 3PX 0.84804 -0.24591 -0.04272 0.20723 -0.01678 83 3PY -0.90595 -0.18715 -0.14191 0.19441 -0.01574 84 3PZ -0.00006 0.00000 0.00000 -0.00003 -0.00002 85 4XX -0.52623 0.00592 0.05807 -0.08515 -0.74472 86 4YY 0.52640 -0.02778 -0.06711 -0.16815 -0.73238 87 4ZZ -0.00033 -0.34954 -0.14558 -0.26511 -0.71863 88 4XY 0.04039 0.63870 0.26200 0.72533 -0.10787 89 4XZ 0.00004 -0.00002 0.00001 -0.00001 -0.00001 90 4YZ -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 91 7 H 1S 0.00012 0.42776 -0.32640 0.38191 0.15646 92 2S 0.00006 0.32811 -0.25038 0.12658 -0.10922 93 3PX 0.10496 0.57226 -0.40614 0.42105 0.12616 94 3PY 0.34477 -0.12103 0.19272 -0.12793 -0.03834 95 3PZ -0.00004 -0.00005 0.00003 -0.00003 -0.00001 96 8 H 1S -0.00002 0.06903 0.53357 -0.38191 0.15642 97 2S 0.00001 0.05295 0.40929 -0.12658 -0.10923 98 3PX 0.35095 -0.05946 0.17519 -0.09981 0.02989 99 3PY 0.08174 -0.11041 -0.70551 0.42859 -0.12839 100 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 101 9 H 1S -0.00021 -0.49655 -0.20732 0.38192 0.15646 102 2S -0.00018 -0.38090 -0.15902 0.12659 -0.10924 103 3PX 0.24647 0.51580 0.15357 -0.32137 -0.09628 104 3PY -0.26295 0.43878 0.24924 -0.30064 -0.09009 105 3PZ 0.00002 0.00006 0.00002 -0.00004 -0.00001 106 10 H 1S 0.00005 0.42759 -0.32664 -0.38193 0.15646 107 2S 0.00005 0.32799 -0.25054 -0.12659 -0.10922 108 3PX -0.10481 -0.57203 0.40649 0.42110 -0.12616 109 3PY -0.34484 0.12091 -0.19280 -0.12783 0.03832 110 3PZ -0.00004 0.00000 -0.00001 0.00000 0.00000 111 11 H 1S -0.00001 0.06877 0.53363 0.38193 0.15642 112 2S -0.00003 0.05276 0.40932 0.12659 -0.10923 113 3PX -0.35098 0.05956 -0.17517 -0.09972 -0.02987 114 3PY -0.08166 0.11003 0.70559 0.42862 0.12839 115 3PZ 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 116 12 H 1S -0.00024 -0.49664 -0.20701 -0.38191 0.15645 117 2S -0.00016 -0.38096 -0.15880 -0.12659 -0.10923 118 3PX -0.24654 -0.51587 -0.15324 -0.32129 0.09627 119 3PY 0.26287 -0.43891 -0.24895 -0.30071 0.09011 120 3PZ 0.00002 -0.00001 -0.00001 -0.00001 0.00000 116 117 118 119 120 V V V V V Eigenvalues -- 4.15851 4.15853 4.43622 4.43623 4.82841 1 1 C 1S 0.18201 0.21397 0.09831 -0.25550 -0.20003 2 2S -1.10188 -1.29514 -0.58108 1.51046 1.04519 3 2PX 0.00263 -0.07619 -0.04075 -0.02985 -0.03708 4 2PY 0.13992 -0.09653 -0.15139 -0.05385 0.01140 5 2PZ 0.00000 0.00001 0.00002 0.00000 -0.00001 6 3S -0.47845 -0.56267 -0.59265 1.53947 2.87447 7 3PX -0.13956 -0.11489 -0.13269 0.48352 1.22928 8 3PY -0.04508 0.10937 0.20767 -0.08261 -0.37385 9 3PZ -0.00002 0.00002 -0.00001 -0.00001 -0.00002 10 4XX 0.81083 0.84947 0.41008 -1.28462 -1.05296 11 4YY 0.61933 0.83189 0.52736 -1.15139 -0.98305 12 4ZZ 0.69627 0.81846 0.35258 -0.91637 -0.65503 13 4XY 0.05405 -0.11588 -0.13814 -0.01896 0.02715 14 4XZ -0.00002 0.00000 -0.00001 0.00002 0.00003 15 4YZ 0.00001 0.00000 0.00000 0.00000 0.00003 16 2 C 1S -0.09426 0.26463 0.17209 0.21292 0.20003 17 2S 0.57071 -1.60184 -1.01723 -1.25881 -1.04517 18 2PX 0.16667 0.04520 0.12922 -0.10028 0.00893 19 2PY 0.01848 0.06742 0.02108 -0.03436 -0.03777 20 2PZ 0.00000 0.00001 0.00002 0.00001 0.00001 21 3S 0.24767 -0.69592 -1.03719 -1.28284 -2.87461 22 3PX -0.08673 -0.07570 -0.20439 0.01304 -0.29161 23 3PY -0.08417 0.16232 0.28906 0.41939 1.25132 24 3PZ 0.00003 -0.00003 -0.00004 -0.00003 -0.00009 25 4XX -0.29514 0.98777 0.84108 0.94126 0.98027 26 4YY -0.44545 1.09163 0.79976 1.08878 1.05575 27 4ZZ -0.36059 1.01227 0.61719 0.76368 0.65503 28 4XY -0.10403 -0.08193 -0.12994 0.07238 -0.02159 29 4XZ 0.00002 0.00001 0.00003 -0.00001 0.00002 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 31 3 C 1S -0.27632 0.05063 -0.27042 0.04261 -0.20003 32 2S 1.67260 -0.30666 1.59864 -0.25209 1.04518 33 2PX -0.02051 0.12658 0.02792 0.11176 0.02842 34 2PY -0.06282 -0.11965 -0.00981 -0.12249 0.02639 35 2PZ 0.00000 0.00000 0.00001 0.00001 0.00001 36 3S 0.72652 -0.13284 1.62954 -0.25642 2.87448 37 3PX -0.14713 -0.04948 -0.39448 -0.05659 -0.93845 38 3PY -0.11047 0.10176 -0.33235 0.17908 -0.87760 39 3PZ -0.00003 0.00002 -0.00005 0.00000 -0.00012 40 4XX -1.11290 0.08109 -1.31454 0.06424 -1.02092 41 4YY -1.05833 0.31671 -1.26383 0.34198 -1.01510 42 4ZZ -1.05696 0.19372 -0.96989 0.15288 -0.65503 43 4XY -0.09210 0.02621 -0.05469 0.01954 -0.04852 44 4XZ -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 45 4YZ -0.00001 0.00001 -0.00002 0.00003 -0.00001 46 4 C 1S -0.18205 -0.21395 0.09835 -0.25548 0.20003 47 2S 1.10187 1.29518 -0.58155 1.51027 -1.04519 48 2PX 0.00265 -0.07624 0.04083 0.02994 -0.03716 49 2PY 0.13988 -0.09656 0.15128 0.05403 0.01113 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.47887 0.56232 -0.59232 1.53957 -2.87449 52 3PX -0.13976 -0.11475 0.13262 -0.48363 1.22953 53 3PY -0.04507 0.10925 -0.20753 0.08235 -0.37307 54 3PZ 0.00003 -0.00002 -0.00001 0.00000 0.00000 55 4XX -0.81122 -0.84931 0.41018 -1.28474 1.05311 56 4YY -0.61930 -0.83179 0.52743 -1.15119 0.98294 57 4ZZ -0.69635 -0.81841 0.35277 -0.91629 0.65503 58 4XY -0.05406 0.11564 -0.13801 -0.01919 -0.02693 59 4XZ -0.00001 0.00001 0.00000 0.00000 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00003 61 5 C 1S 0.09430 -0.26463 0.17212 0.21290 -0.20003 62 2S -0.57070 1.60188 -1.01761 -1.25848 1.04517 63 2PX 0.16665 0.04524 -0.12906 0.10043 0.00866 64 2PY 0.01852 0.06745 -0.02114 0.03447 -0.03783 65 2PZ 0.00000 -0.00001 0.00003 0.00002 -0.00002 66 3S -0.24819 0.69576 -1.03693 -1.28304 2.87465 67 3PX -0.08670 -0.07561 0.20420 -0.01325 -0.29083 68 3PY -0.08440 0.16226 -0.28903 -0.41949 1.25152 69 3PZ -0.00003 0.00003 -0.00003 -0.00003 0.00008 70 4XX 0.29515 -0.98771 0.84112 0.94107 -0.98018 71 4YY 0.44589 -1.09159 0.79987 1.08884 -1.05586 72 4ZZ 0.36070 -1.01226 0.61734 0.76354 -0.65503 73 4XY 0.10399 0.08170 -0.12975 0.07258 0.02136 74 4XZ 0.00002 0.00000 -0.00003 0.00002 0.00002 75 4YZ -0.00001 0.00001 -0.00001 0.00000 0.00001 76 6 C 1S 0.27631 -0.05068 -0.27043 0.04258 0.20003 77 2S -1.67260 0.30670 1.59872 -0.25160 -1.04518 78 2PX -0.02048 0.12654 -0.02777 -0.11171 0.02824 79 2PY -0.06286 -0.11968 0.00966 0.12259 0.02660 80 2PZ 0.00000 0.00000 0.00003 0.00000 -0.00002 81 3S -0.72641 0.13339 1.62951 -0.25680 -2.87449 82 3PX -0.14704 -0.04931 0.39427 0.05654 -0.93790 83 3PY -0.11050 0.10194 0.33256 -0.17920 -0.87820 84 3PZ 0.00003 -0.00002 -0.00005 0.00000 0.00010 85 4XX 1.11266 -0.08133 -1.31429 0.06412 1.02070 86 4YY 1.05848 -0.31699 -1.26412 0.34194 1.01531 87 4ZZ 1.05694 -0.19384 -0.96992 0.15269 0.65503 88 4XY 0.09207 -0.02647 -0.05469 0.01960 0.04854 89 4XZ 0.00000 -0.00002 0.00002 0.00002 -0.00002 90 4YZ 0.00001 0.00001 0.00000 -0.00003 0.00000 91 7 H 1S -0.13909 -0.16366 -0.09550 0.24807 0.24456 92 2S 0.04540 0.05329 -0.00044 0.00108 0.19157 93 3PX -0.11432 -0.13349 -0.10044 0.25088 0.23150 94 3PY 0.03282 0.04216 0.01846 -0.08085 -0.07033 95 3PZ 0.00001 0.00001 0.00001 -0.00002 -0.00003 96 8 H 1S 0.07198 -0.20230 -0.16712 -0.20671 -0.24454 97 2S -0.02353 0.06594 -0.00076 -0.00089 -0.19155 98 3PX 0.01176 -0.03998 -0.03087 -0.05734 -0.05484 99 3PY -0.06044 0.16833 0.17512 0.21214 0.23565 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 9 H 1S 0.21126 -0.03866 0.26259 -0.04133 0.24456 102 2S -0.06888 0.01265 0.00116 -0.00014 0.19156 103 3PX -0.13220 0.02251 -0.20237 0.04039 -0.17666 104 3PY -0.12315 0.02429 -0.19204 0.02108 -0.16533 105 3PZ -0.00001 0.00000 -0.00002 0.00000 -0.00002 106 10 H 1S 0.13924 0.16354 -0.09545 0.24810 -0.24457 107 2S -0.04535 -0.05334 -0.00038 0.00110 -0.19157 108 3PX -0.11447 -0.13335 0.10037 -0.25090 0.23151 109 3PY 0.03289 0.04214 -0.01845 0.08088 -0.07034 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.07216 0.20224 -0.16708 -0.20675 0.24455 112 2S 0.02346 -0.06597 -0.00071 -0.00093 0.19155 113 3PX 0.01181 -0.03999 0.03088 0.05737 -0.05485 114 3PY -0.06064 0.16825 -0.17506 -0.21218 0.23566 115 3PZ 0.00001 -0.00001 0.00002 0.00002 -0.00003 116 12 H 1S -0.21122 0.03885 0.26257 -0.04138 -0.24455 117 2S 0.06888 -0.01258 0.00115 -0.00020 -0.19156 118 3PX -0.13219 0.02268 0.20238 -0.04045 -0.17666 119 3PY -0.12310 0.02443 0.19201 -0.02113 -0.16532 120 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05323 2 2S -0.06425 0.33000 3 2PX -0.00079 0.00701 0.41935 4 2PY 0.00024 -0.00213 0.00040 0.42058 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 6 3S -0.16977 0.26179 -0.00402 0.00124 0.00000 7 3PX -0.00069 -0.01752 0.12093 0.00125 0.00001 8 3PY 0.00021 0.00533 0.00129 0.12463 0.00000 9 3PZ 0.00000 0.00000 0.00001 0.00001 0.22194 10 4XX -0.01651 -0.00435 -0.00986 0.01203 0.00000 11 4YY -0.01627 -0.00450 0.00732 -0.01125 0.00000 12 4ZZ -0.01124 -0.01599 0.00028 -0.00008 0.00000 13 4XY 0.00009 -0.00006 0.01291 0.01164 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00841 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00256 16 2 C 1S 0.01698 -0.03388 -0.05873 -0.05406 0.00001 17 2S -0.03388 0.05858 0.11832 0.11370 -0.00001 18 2PX 0.05783 -0.12129 -0.16361 -0.16854 0.00001 19 2PY 0.05502 -0.11053 -0.16499 -0.14146 0.00002 20 2PZ 0.00000 0.00000 0.00001 0.00002 0.21136 21 3S 0.00478 0.02222 0.12069 0.07275 -0.00003 22 3PX 0.00856 -0.02069 -0.03716 -0.07429 0.00000 23 3PY 0.00469 -0.02853 -0.04749 -0.02386 0.00001 24 3PZ 0.00000 0.00000 0.00001 0.00001 0.13942 25 4XX -0.00221 0.00267 -0.01044 0.00546 0.00000 26 4YY -0.00152 0.00186 0.00548 -0.01221 0.00000 27 4ZZ 0.00194 -0.00440 -0.00504 -0.00387 0.00000 28 4XY -0.00592 0.01169 0.00912 0.00706 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00909 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00896 31 3 C 1S -0.00328 0.00837 0.01398 0.00524 0.00000 32 2S 0.00837 -0.01900 -0.03612 -0.01484 0.00000 33 2PX -0.01485 0.03895 0.04996 0.02026 0.00000 34 2PY -0.00147 0.00263 -0.00004 0.00887 0.00000 35 2PZ 0.00000 0.00001 0.00001 0.00000 -0.01700 36 3S -0.00399 -0.01062 -0.05579 0.01841 0.00000 37 3PX -0.00248 0.01502 0.03271 -0.00838 0.00000 38 3PY 0.00785 -0.00982 -0.03390 -0.00615 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02549 40 4XX -0.00154 0.00331 0.00807 0.00559 0.00000 41 4YY 0.00060 -0.00095 -0.00209 -0.00159 0.00000 42 4ZZ 0.00003 0.00020 -0.00040 -0.00005 0.00000 43 4XY -0.00163 0.00364 0.00613 0.00508 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00921 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00629 46 4 C 1S -0.00361 0.00621 0.00807 -0.00245 0.00000 47 2S 0.00621 -0.01303 -0.01745 0.00529 0.00000 48 2PX -0.00807 0.01745 0.02085 -0.01703 0.00000 49 2PY 0.00246 -0.00531 -0.01706 -0.03007 0.00001 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.13123 51 3S 0.02537 -0.03610 -0.05396 0.01640 0.00000 52 3PX -0.01166 0.01525 0.01085 -0.01121 0.00000 53 3PY 0.00354 -0.00463 -0.01121 -0.02262 0.00001 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.10798 55 4XX 0.00017 -0.00076 -0.00015 0.00162 0.00000 56 4YY -0.00025 0.00074 -0.00006 -0.00156 0.00000 57 4ZZ -0.00044 0.00052 0.00012 -0.00004 0.00000 58 4XY -0.00016 0.00058 0.00113 0.00237 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00029 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00009 61 5 C 1S -0.00328 0.00837 0.00870 -0.01213 0.00000 62 2S 0.00837 -0.01900 -0.02176 0.03242 0.00000 63 2PX -0.01153 0.03092 0.02790 -0.03300 0.00000 64 2PY 0.00948 -0.02386 -0.01270 0.03094 0.00000 65 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.01702 66 3S -0.00399 -0.01062 -0.05660 0.01573 0.00000 67 3PX -0.00644 0.01796 0.04023 -0.02269 0.00000 68 3PY -0.00515 -0.00019 0.00285 -0.01368 0.00000 69 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.02550 70 4XX 0.00043 -0.00092 0.00040 0.00057 0.00000 71 4YY -0.00137 0.00328 0.00234 -0.00722 0.00000 72 4ZZ 0.00003 0.00020 -0.00031 0.00027 0.00000 73 4XY 0.00177 -0.00366 -0.00324 0.00910 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01116 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 76 6 C 1S 0.01699 -0.03389 -0.01873 0.07761 -0.00001 77 2S -0.03389 0.05860 0.03507 -0.16033 0.00001 78 2PX 0.01746 -0.03932 -0.00255 0.07560 0.00001 79 2PY -0.07790 0.15934 0.07201 -0.30250 0.00002 80 2PZ 0.00000 -0.00001 0.00001 0.00002 0.21148 81 3S 0.00478 0.02223 0.05986 -0.12762 0.00001 82 3PX 0.00449 -0.00132 0.02325 0.04275 0.00000 83 3PY -0.00866 0.03521 0.01598 -0.08425 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00001 0.13953 85 4XX 0.00275 -0.00695 -0.00750 0.01184 0.00000 86 4YY -0.00647 0.01146 0.00713 -0.00346 0.00000 87 4ZZ 0.00194 -0.00440 -0.00204 0.00602 0.00000 88 4XY 0.00262 -0.00489 0.01092 0.00728 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00257 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.01251 91 7 H 1S -0.06252 0.11851 -0.25527 0.07758 0.00001 92 2S -0.01885 0.03587 -0.23035 0.07000 0.00001 93 3PX -0.00563 0.01018 -0.00742 0.00442 0.00000 94 3PY 0.00171 -0.00309 0.00442 0.00578 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 96 8 H 1S 0.01270 -0.02740 -0.01715 -0.04426 0.00001 97 2S 0.01606 -0.02905 -0.02721 -0.08862 0.00001 98 3PX 0.00096 -0.00197 -0.00287 -0.00320 0.00000 99 3PY 0.00024 -0.00059 -0.00173 -0.00289 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 101 9 H 1S -0.00806 0.01914 0.02734 0.02260 0.00000 102 2S -0.01238 0.02661 0.05576 0.03956 0.00000 103 3PX -0.00031 0.00057 0.00101 0.00080 0.00000 104 3PY 0.00013 -0.00033 -0.00023 -0.00017 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 106 10 H 1S -0.00085 0.00176 0.00387 -0.00117 0.00000 107 2S 0.00109 -0.00121 0.00244 -0.00072 0.00000 108 3PX 0.00002 -0.00010 -0.00027 0.00003 0.00000 109 3PY -0.00001 0.00003 0.00003 -0.00017 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 111 11 H 1S -0.00806 0.01914 0.01014 -0.03398 0.00000 112 2S -0.01238 0.02661 0.02433 -0.06388 0.00000 113 3PX -0.00033 0.00065 0.00038 -0.00117 0.00000 114 3PY 0.00007 -0.00004 -0.00014 0.00045 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 116 12 H 1S 0.01270 -0.02740 0.01037 0.04632 -0.00001 117 2S 0.01606 -0.02904 0.02670 0.08877 -0.00001 118 3PX 0.00067 -0.00131 -0.00060 0.00166 0.00000 119 3PY -0.00073 0.00159 0.00019 -0.00516 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 6 7 8 9 10 6 3S 0.23357 7 3PX -0.01335 0.03839 8 3PY 0.00406 0.00171 0.04345 9 3PZ 0.00000 0.00001 0.00000 0.15253 10 4XX -0.00123 -0.00193 0.00260 0.00000 0.00133 11 4YY -0.00494 0.00204 -0.00263 0.00000 -0.00069 12 4ZZ -0.01141 0.00097 -0.00029 0.00000 0.00025 13 4XY -0.00143 0.00293 0.00258 0.00000 -0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00548 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00167 0.00000 16 2 C 1S 0.00479 -0.00525 -0.00823 0.00000 -0.00220 17 2S 0.02220 0.02983 0.01876 -0.00001 0.00320 18 2PX -0.08059 -0.03196 -0.07465 0.00000 0.01087 19 2PY -0.11564 -0.04785 -0.02908 0.00001 -0.00719 20 2PZ -0.00004 -0.00001 0.00001 0.13942 0.00000 21 3S -0.00775 0.02886 0.00454 -0.00001 0.00082 22 3PX -0.00643 -0.00531 -0.02772 0.00000 0.00239 23 3PY -0.02851 -0.01255 -0.00265 0.00001 -0.00121 24 3PZ -0.00003 -0.00001 0.00001 0.09293 0.00000 25 4XX 0.00414 -0.00275 0.00140 0.00000 0.00073 26 4YY -0.00044 0.00081 -0.00286 0.00000 -0.00096 27 4ZZ -0.00232 -0.00122 -0.00057 0.00000 -0.00009 28 4XY 0.01086 0.00228 0.00336 0.00000 -0.00029 29 4XZ 0.00000 0.00000 0.00000 -0.00671 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00587 0.00000 31 3 C 1S -0.00399 -0.00124 0.00815 0.00000 -0.00224 32 2S -0.01060 -0.00914 -0.01546 0.00000 0.00498 33 2PX 0.04192 0.00839 0.04108 0.00000 -0.01262 34 2PY 0.04114 0.01553 0.01815 0.00000 0.00234 35 2PZ -0.00003 -0.00002 0.00001 -0.02549 0.00000 36 3S 0.00240 -0.01615 -0.00598 0.00000 0.00521 37 3PX 0.01713 0.00729 0.00540 0.00000 -0.00440 38 3PY 0.00179 -0.00395 0.00434 0.00000 0.00146 39 3PZ -0.00003 -0.00002 0.00000 -0.02615 0.00000 40 4XX 0.00373 0.00276 0.00123 0.00000 0.00026 41 4YY -0.00279 -0.00125 0.00064 0.00000 -0.00048 42 4ZZ 0.00029 -0.00011 0.00031 0.00000 -0.00019 43 4XY 0.00402 0.00193 0.00312 0.00000 -0.00021 44 4XZ 0.00000 0.00000 0.00000 -0.00620 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00497 0.00000 46 4 C 1S 0.02537 0.01166 -0.00354 0.00000 0.00016 47 2S -0.03610 -0.01525 0.00464 0.00000 -0.00076 48 2PX 0.05396 0.01085 -0.01120 0.00000 0.00015 49 2PY -0.01639 -0.01121 -0.02263 0.00001 -0.00162 50 2PZ 0.00000 -0.00001 -0.00001 -0.10798 0.00000 51 3S -0.05948 -0.02358 0.00716 0.00000 0.00046 52 3PX 0.02358 0.00276 -0.00324 0.00000 -0.00121 53 3PY -0.00716 -0.00325 -0.00694 0.00001 -0.00111 54 3PZ 0.00000 -0.00001 -0.00001 -0.08572 0.00000 55 4XX 0.00046 0.00121 0.00111 0.00000 0.00046 56 4YY 0.00111 -0.00058 -0.00130 0.00000 -0.00015 57 4ZZ 0.00123 0.00030 -0.00009 0.00000 -0.00004 58 4XY 0.00025 0.00033 0.00244 0.00000 -0.00033 59 4XZ 0.00000 0.00000 0.00000 0.00038 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00000 61 5 C 1S -0.00398 -0.00556 -0.00607 0.00000 -0.00116 62 2S -0.01063 0.00099 0.01792 0.00000 0.00285 63 2PX 0.01195 -0.01474 -0.01903 0.00000 -0.00600 64 2PY -0.05753 0.00650 0.04130 0.00000 0.00236 65 2PZ 0.00004 0.00002 -0.00001 -0.02551 0.00000 66 3S 0.00240 -0.01011 0.01394 0.00000 0.00185 67 3PX 0.01325 0.00571 -0.00631 0.00000 -0.00331 68 3PY -0.01100 0.00304 0.00592 0.00000 -0.00052 69 3PZ 0.00003 0.00001 0.00000 -0.02616 0.00000 70 4XX -0.00151 0.00078 0.00122 0.00000 0.00006 71 4YY 0.00244 -0.00056 -0.00361 0.00000 -0.00042 72 4ZZ 0.00029 -0.00026 -0.00019 0.00000 -0.00006 73 4XY -0.00501 -0.00155 0.00285 0.00000 0.00020 74 4XZ 0.00000 0.00000 0.00000 -0.00792 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00068 0.00000 76 6 C 1S 0.00479 0.00022 0.00975 0.00000 0.00275 77 2S 0.02220 0.01434 -0.03217 0.00001 -0.00671 78 2PX -0.00267 0.02555 0.03806 0.00001 0.00867 79 2PY 0.14092 0.01128 -0.08656 0.00001 -0.01117 80 2PZ 0.00004 0.00003 0.00000 0.13951 0.00000 81 3S -0.00777 0.02146 -0.01980 0.00001 -0.00744 82 3PX 0.01052 0.01413 0.01649 0.00000 0.00285 83 3PY 0.02725 0.00133 -0.02207 0.00000 -0.00371 84 3PZ 0.00003 0.00003 0.00000 0.09301 0.00000 85 4XX -0.00597 -0.00143 0.00410 0.00000 0.00069 86 4YY 0.00967 0.00064 -0.00180 0.00000 -0.00045 87 4ZZ -0.00232 -0.00069 0.00115 0.00000 0.00028 88 4XY -0.00659 0.00284 0.00238 0.00000 -0.00019 89 4XZ 0.00000 0.00000 0.00000 -0.00231 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00861 0.00000 91 7 H 1S 0.10599 -0.07823 0.02374 0.00000 0.00841 92 2S 0.03892 -0.06403 0.01943 0.00000 0.00967 93 3PX 0.00841 -0.00277 0.00150 0.00000 0.00018 94 3PY -0.00256 0.00150 0.00172 0.00000 0.00009 95 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 96 8 H 1S -0.05431 -0.01020 -0.00873 0.00000 -0.00586 97 2S -0.04948 -0.01281 -0.02037 0.00000 -0.00694 98 3PX -0.00175 -0.00065 -0.00129 0.00000 0.00011 99 3PY 0.00100 -0.00025 -0.00087 0.00000 0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 101 9 H 1S 0.03772 0.01205 0.02639 0.00000 -0.00285 102 2S 0.03739 0.01904 0.03271 0.00000 -0.00359 103 3PX -0.00046 -0.00004 0.00008 0.00000 -0.00011 104 3PY -0.00067 -0.00003 -0.00048 0.00000 0.00012 105 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 106 10 H 1S 0.01702 0.00335 -0.00101 0.00000 0.00150 107 2S 0.01912 0.00745 -0.00226 0.00000 0.00309 108 3PX -0.00015 0.00014 -0.00011 0.00000 0.00003 109 3PY 0.00004 -0.00011 -0.00020 0.00000 -0.00004 110 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 111 11 H 1S 0.03772 -0.00467 -0.02863 0.00000 -0.00209 112 2S 0.03740 -0.00237 -0.03777 0.00000 -0.00353 113 3PX -0.00001 -0.00020 -0.00027 0.00000 -0.00010 114 3PY 0.00082 -0.00016 -0.00032 0.00000 0.00001 115 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 116 12 H 1S -0.05430 -0.00361 0.01293 0.00000 -0.00207 117 2S -0.04946 0.00070 0.02406 0.00000 -0.00065 118 3PX -0.00201 -0.00001 0.00071 0.00000 0.00002 119 3PY 0.00014 -0.00033 -0.00151 0.00000 -0.00029 120 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 11 12 13 14 15 11 4YY 0.00122 12 4ZZ 0.00032 0.00091 13 4XY 0.00007 0.00003 0.00122 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00011 0.00066 16 2 C 1S -0.00152 0.00194 -0.00592 0.00000 0.00000 17 2S 0.00132 -0.00440 0.01165 0.00000 0.00000 18 2PX -0.00381 0.00419 -0.00885 0.00000 0.00000 19 2PY 0.01170 0.00478 -0.00725 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00954 0.00848 21 3S 0.00288 -0.00232 0.01111 0.00000 0.00000 22 3PX -0.00079 0.00065 -0.00378 0.00000 0.00000 23 3PY 0.00305 0.00118 -0.00174 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00630 0.00630 25 4XX -0.00073 -0.00012 -0.00026 0.00000 0.00000 26 4YY 0.00079 -0.00004 -0.00020 0.00000 0.00000 27 4ZZ -0.00007 0.00030 -0.00046 0.00000 0.00000 28 4XY -0.00019 -0.00046 0.00034 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00041 30 4YZ 0.00000 0.00000 0.00000 -0.00031 -0.00003 31 3 C 1S 0.00131 0.00003 0.00002 0.00000 0.00000 32 2S -0.00261 0.00020 -0.00027 0.00000 0.00000 33 2PX 0.00549 0.00039 -0.00089 0.00000 0.00000 34 2PY -0.00139 0.00013 -0.00024 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00549 0.00972 36 3S -0.00428 0.00029 0.00053 0.00000 0.00000 37 3PX 0.00222 -0.00003 0.00014 0.00000 0.00000 38 3PY -0.00045 0.00033 -0.00175 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00337 0.00720 40 4XX -0.00017 -0.00019 0.00047 0.00000 0.00000 41 4YY 0.00034 0.00007 -0.00013 0.00000 0.00000 42 4ZZ 0.00008 0.00003 -0.00007 0.00000 0.00000 43 4XY -0.00017 -0.00009 0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00037 -0.00029 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00010 46 4 C 1S -0.00025 -0.00044 -0.00016 0.00000 0.00000 47 2S 0.00074 0.00052 0.00058 0.00000 0.00000 48 2PX 0.00006 -0.00012 -0.00113 0.00000 0.00000 49 2PY 0.00156 0.00004 -0.00237 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00029 -0.00009 51 3S 0.00111 0.00123 0.00025 0.00000 0.00000 52 3PX 0.00058 -0.00030 -0.00033 0.00000 0.00000 53 3PY 0.00130 0.00009 -0.00244 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00038 0.00012 55 4XX -0.00015 -0.00004 -0.00033 0.00000 0.00000 56 4YY -0.00002 0.00001 0.00015 0.00000 0.00000 57 4ZZ 0.00001 -0.00001 0.00002 0.00000 0.00000 58 4XY 0.00015 0.00002 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00023 0.00062 61 5 C 1S 0.00022 0.00003 0.00189 0.00000 0.00000 62 2S -0.00048 0.00020 -0.00395 0.00000 0.00000 63 2PX -0.00045 0.00025 0.00938 0.00000 0.00000 64 2PY 0.00081 -0.00033 -0.00399 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00084 -0.01112 66 3S -0.00092 0.00029 -0.00527 0.00000 0.00000 67 3PX 0.00094 -0.00021 0.00309 0.00000 0.00000 68 3PY 0.00089 -0.00025 -0.00165 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00120 -0.00785 70 4XX 0.00027 -0.00004 -0.00009 0.00000 0.00000 71 4YY 0.00005 -0.00008 0.00018 0.00000 0.00000 72 4ZZ -0.00005 0.00003 0.00017 0.00000 0.00000 73 4XY -0.00017 0.00017 0.00050 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00044 75 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00015 76 6 C 1S -0.00647 0.00194 0.00262 0.00000 0.00000 77 2S 0.01123 -0.00440 -0.00544 0.00000 0.00000 78 2PX -0.00531 0.00083 -0.01086 0.00000 0.00000 79 2PY 0.00350 -0.00630 -0.00819 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00322 -0.01236 81 3S 0.01114 -0.00232 -0.00314 0.00000 0.00000 82 3PX -0.00254 -0.00011 -0.00185 0.00000 0.00000 83 3PY 0.00129 -0.00134 -0.00230 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00173 -0.00875 85 4XX -0.00035 0.00027 -0.00010 0.00000 0.00000 86 4YY -0.00004 -0.00043 0.00043 0.00000 0.00000 87 4ZZ -0.00044 0.00030 0.00019 0.00000 0.00000 88 4XY 0.00028 0.00022 0.00093 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00038 90 4YZ 0.00000 0.00000 0.00000 0.00034 0.00002 91 7 H 1S -0.00898 -0.00604 -0.00672 0.00000 0.00000 92 2S -0.00801 -0.00244 -0.00684 0.00000 0.00000 93 3PX -0.00035 -0.00048 -0.00011 0.00000 0.00000 94 3PY -0.00003 0.00015 0.00027 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00006 96 8 H 1S 0.00922 0.00061 0.00110 0.00000 0.00000 97 2S 0.00858 0.00109 -0.00185 0.00000 0.00000 98 3PX 0.00006 0.00006 -0.00011 0.00000 0.00000 99 3PY -0.00028 0.00008 -0.00031 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00022 0.00022 101 9 H 1S 0.00042 0.00000 0.00031 0.00000 0.00000 102 2S 0.00063 -0.00031 0.00155 0.00000 0.00000 103 3PX 0.00005 -0.00002 0.00004 0.00000 0.00000 104 3PY -0.00005 -0.00001 0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00012 0.00025 106 10 H 1S -0.00050 0.00007 -0.00077 0.00000 0.00000 107 2S -0.00140 -0.00007 -0.00174 0.00000 0.00000 108 3PX -0.00001 -0.00001 -0.00004 0.00000 0.00000 109 3PY 0.00003 0.00000 -0.00004 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 111 11 H 1S -0.00034 0.00000 0.00163 0.00000 0.00000 112 2S 0.00057 -0.00031 0.00167 0.00000 0.00000 113 3PX 0.00002 -0.00001 0.00011 0.00000 0.00000 114 3PY -0.00004 0.00002 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00028 116 12 H 1S 0.00543 0.00061 0.00764 0.00000 0.00000 117 2S 0.00230 0.00109 0.00899 0.00000 0.00000 118 3PX 0.00022 0.00000 0.00006 0.00000 0.00000 119 3PY 0.00035 -0.00010 0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00031 16 17 18 19 20 16 2 C 1S 2.05323 17 2S -0.06425 0.33000 18 2PX -0.00019 0.00167 0.42063 19 2PY 0.00080 -0.00713 0.00031 0.41932 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 21 3S -0.16977 0.26179 -0.00098 0.00412 0.00002 22 3PX -0.00016 -0.00417 0.12475 0.00100 0.00000 23 3PY 0.00070 0.01783 0.00100 0.12077 -0.00001 24 3PZ 0.00000 -0.00001 0.00000 0.00000 0.22194 25 4XX -0.01626 -0.00451 0.00921 -0.00935 0.00000 26 4YY -0.01652 -0.00434 -0.00982 0.01194 0.00000 27 4ZZ -0.01124 -0.01599 0.00007 -0.00029 0.00000 28 4XY 0.00008 -0.00005 -0.01405 -0.01058 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00200 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00856 31 3 C 1S 0.01699 -0.03390 -0.07620 0.02383 -0.00001 32 2S -0.03390 0.05861 0.15765 -0.04562 0.00001 33 2PX 0.07658 -0.15640 -0.29142 0.09120 -0.00004 34 2PY -0.02258 0.04979 0.09477 -0.01361 0.00000 35 2PZ 0.00001 -0.00002 -0.00003 0.00001 0.21149 36 3S 0.00477 0.02224 0.12340 -0.06815 -0.00002 37 3PX 0.00834 -0.03505 -0.07989 0.02282 0.00000 38 3PY -0.00506 0.00366 0.04959 0.01889 0.00001 39 3PZ 0.00000 -0.00001 -0.00001 0.00001 0.13953 40 4XX -0.00613 0.01082 0.00201 -0.00847 0.00000 41 4YY 0.00241 -0.00631 -0.01034 0.00939 0.00000 42 4ZZ 0.00194 -0.00440 -0.00587 0.00244 0.00000 43 4XY 0.00331 -0.00625 -0.00901 -0.00913 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01231 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00340 46 4 C 1S -0.00328 0.00837 0.01153 -0.00948 0.00000 47 2S 0.00837 -0.01900 -0.03091 0.02386 0.00000 48 2PX -0.00870 0.02176 0.02790 -0.01270 0.00001 49 2PY 0.01213 -0.03243 -0.03300 0.03093 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01702 51 3S -0.00399 -0.01061 -0.01195 0.05750 0.00003 52 3PX 0.00556 -0.00101 -0.01476 0.00651 -0.00002 53 3PY 0.00608 -0.01794 -0.01905 0.04130 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02549 55 4XX -0.00116 0.00285 0.00600 -0.00236 0.00000 56 4YY 0.00022 -0.00048 0.00045 -0.00081 0.00000 57 4ZZ 0.00003 0.00020 -0.00025 0.00033 0.00000 58 4XY 0.00189 -0.00395 -0.00937 0.00399 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01113 61 5 C 1S -0.00361 0.00621 0.00191 -0.00822 0.00000 62 2S 0.00621 -0.01303 -0.00413 0.01777 0.00001 63 2PX -0.00192 0.00414 -0.03210 -0.01354 -0.00001 64 2PY 0.00822 -0.01776 -0.01352 0.02288 0.00000 65 2PZ 0.00000 0.00001 0.00001 -0.00001 -0.13123 66 3S 0.02538 -0.03611 -0.01278 0.05494 -0.00003 67 3PX -0.00276 0.00361 -0.02397 -0.00890 0.00000 68 3PY 0.01187 -0.01553 -0.00889 0.01219 -0.00003 69 3PZ 0.00000 0.00001 0.00001 0.00000 -0.10797 70 4XX -0.00027 0.00080 0.00126 -0.00015 0.00000 71 4YY 0.00018 -0.00082 -0.00131 0.00036 0.00000 72 4ZZ -0.00044 0.00052 0.00003 -0.00012 0.00000 73 4XY -0.00013 0.00046 -0.00266 -0.00094 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 76 6 C 1S -0.00328 0.00837 -0.00616 -0.01360 0.00000 77 2S 0.00837 -0.01900 0.01720 0.03506 0.00000 78 2PX 0.00245 -0.00521 0.01039 0.00259 0.00000 79 2PY 0.01472 -0.03869 0.02289 0.04844 0.00000 80 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.01700 81 3S -0.00399 -0.01061 -0.01470 0.05688 0.00003 82 3PX -0.00767 0.00881 -0.00878 -0.03114 0.00002 83 3PY 0.00299 -0.01563 -0.00563 0.03533 0.00002 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02549 85 4XX 0.00041 -0.00051 0.00106 0.00128 0.00000 86 4YY -0.00134 0.00288 -0.00545 -0.00698 0.00000 87 4ZZ 0.00003 0.00020 0.00008 0.00040 0.00000 88 4XY -0.00178 0.00393 -0.00603 -0.00647 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00567 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00961 91 7 H 1S 0.01270 -0.02740 0.04530 0.01417 0.00000 92 2S 0.01606 -0.02905 0.09023 0.02127 0.00000 93 3PX -0.00030 0.00072 -0.00322 -0.00170 0.00000 94 3PY -0.00095 0.00193 -0.00318 -0.00254 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 96 8 H 1S -0.06251 0.11851 -0.06050 0.25985 0.00000 97 2S -0.01885 0.03587 -0.05458 0.23449 0.00000 98 3PX -0.00133 0.00241 0.00630 0.00351 0.00000 99 3PY 0.00573 -0.01036 0.00351 -0.00795 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 101 9 H 1S 0.01270 -0.02740 -0.04690 -0.00728 0.00000 102 2S 0.01606 -0.02905 -0.09033 -0.02076 -0.00001 103 3PX 0.00069 -0.00150 -0.00502 0.00048 0.00000 104 3PY -0.00072 0.00141 0.00196 -0.00074 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 106 10 H 1S -0.00806 0.01914 0.03323 -0.01237 0.00001 107 2S -0.01238 0.02662 0.06212 -0.02852 0.00001 108 3PX -0.00004 0.00000 0.00037 -0.00014 0.00000 109 3PY 0.00033 -0.00065 -0.00117 0.00047 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 111 11 H 1S -0.00085 0.00176 0.00091 -0.00394 0.00000 112 2S 0.00109 -0.00121 0.00057 -0.00248 -0.00002 113 3PX 0.00001 -0.00002 -0.00017 0.00003 0.00000 114 3PY -0.00002 0.00010 0.00003 -0.00027 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 116 12 H 1S -0.00806 0.01914 -0.02436 -0.02578 0.00000 117 2S -0.01238 0.02662 -0.04316 -0.05302 0.00001 118 3PX -0.00011 0.00029 -0.00013 -0.00016 0.00000 119 3PY 0.00032 -0.00059 0.00088 0.00097 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 21 22 23 24 25 21 3S 0.23356 22 3PX -0.00318 0.04363 23 3PY 0.01359 0.00135 0.03818 24 3PZ 0.00001 0.00000 -0.00001 0.15252 25 4XX -0.00509 0.00215 -0.00251 0.00000 0.00124 26 4YY -0.00109 -0.00212 0.00239 0.00000 -0.00071 27 4ZZ -0.01141 0.00023 -0.00098 0.00000 0.00032 28 4XY -0.00114 -0.00312 -0.00240 0.00000 0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00130 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00558 0.00000 31 3 C 1S 0.00478 -0.00974 0.00043 0.00000 -0.00613 32 2S 0.02221 0.03115 -0.01644 0.00001 0.01053 33 2PX -0.14042 -0.08278 0.01846 -0.00002 -0.00206 34 2PY 0.01201 0.04525 0.02179 -0.00001 0.00664 35 2PZ 0.00001 -0.00001 -0.00001 0.13951 0.00000 36 3S -0.00776 0.01834 -0.02272 -0.00002 0.01070 37 3PX -0.02788 -0.02073 0.00364 0.00000 -0.00082 38 3PY -0.00867 0.01880 0.01279 0.00000 0.00279 39 3PZ 0.00001 0.00000 -0.00001 0.09301 0.00000 40 4XX 0.00884 0.00143 -0.00105 0.00000 0.00005 41 4YY -0.00515 -0.00368 0.00200 0.00000 -0.00040 42 4ZZ -0.00232 -0.00110 0.00077 0.00000 -0.00042 43 4XY -0.00772 -0.00298 -0.00246 0.00000 0.00036 44 4XZ 0.00000 0.00000 0.00000 -0.00844 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00287 0.00000 46 4 C 1S -0.00398 0.00643 0.00514 0.00000 0.00043 47 2S -0.01063 -0.01795 0.00020 0.00000 -0.00092 48 2PX 0.05663 0.04023 0.00284 0.00001 -0.00040 49 2PY -0.01573 -0.02266 -0.01367 0.00000 -0.00058 50 2PZ 0.00000 0.00000 0.00001 -0.02551 0.00000 51 3S 0.00240 -0.01324 0.01101 0.00003 -0.00151 52 3PX 0.01010 0.00571 0.00304 -0.00001 -0.00078 53 3PY -0.01395 -0.00631 0.00593 0.00001 -0.00122 54 3PZ 0.00000 0.00000 0.00000 -0.02616 0.00000 55 4XX 0.00185 0.00330 0.00052 0.00000 0.00006 56 4YY -0.00092 -0.00094 -0.00089 0.00000 0.00027 57 4ZZ 0.00029 0.00021 0.00025 0.00000 -0.00004 58 4XY -0.00527 -0.00309 0.00164 0.00000 -0.00009 59 4XZ 0.00000 0.00000 0.00000 0.00120 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00786 0.00000 61 5 C 1S 0.02538 0.00276 -0.01187 0.00000 -0.00027 62 2S -0.03611 -0.00362 0.01553 0.00000 0.00080 63 2PX 0.01278 -0.02397 -0.00889 -0.00001 -0.00126 64 2PY -0.05494 -0.00889 0.01219 0.00000 0.00015 65 2PZ -0.00003 0.00000 0.00003 -0.10798 0.00000 66 3S -0.05949 -0.00558 0.02400 -0.00002 0.00114 67 3PX 0.00559 -0.00733 -0.00258 0.00000 -0.00104 68 3PY -0.02400 -0.00257 0.00315 -0.00002 -0.00046 69 3PZ -0.00002 0.00000 0.00002 -0.08572 0.00000 70 4XX 0.00114 0.00104 0.00046 0.00000 0.00001 71 4YY 0.00043 -0.00089 -0.00110 0.00000 -0.00020 72 4ZZ 0.00123 0.00007 -0.00031 0.00000 0.00001 73 4XY 0.00020 -0.00263 -0.00029 0.00000 0.00013 74 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00039 0.00000 76 6 C 1S -0.00400 -0.00805 0.00178 0.00000 0.00129 77 2S -0.01060 0.01603 0.00809 0.00000 -0.00261 78 2PX -0.04384 0.02186 0.01464 0.00000 0.00104 79 2PY -0.03910 0.04018 0.00470 0.00000 -0.00539 80 2PZ -0.00004 -0.00001 0.00003 -0.02549 0.00000 81 3S 0.00242 0.00703 0.01572 0.00002 -0.00418 82 3PX -0.00292 0.00446 -0.00376 0.00001 0.00049 83 3PY -0.01697 0.00559 0.00718 0.00001 -0.00225 84 3PZ -0.00003 -0.00001 0.00002 -0.02615 0.00000 85 4XX -0.00231 -0.00093 0.00107 0.00000 0.00030 86 4YY 0.00324 -0.00103 -0.00245 0.00000 -0.00010 87 4ZZ 0.00029 -0.00030 0.00013 0.00000 0.00008 88 4XY 0.00448 -0.00327 -0.00201 0.00000 -0.00019 89 4XZ 0.00000 0.00000 0.00000 -0.00454 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00652 0.00000 91 7 H 1S -0.05429 0.00938 0.00959 0.00000 0.00928 92 2S -0.04946 0.02116 0.01143 -0.00001 0.00830 93 3PX -0.00088 -0.00097 -0.00023 0.00000 0.00031 94 3PY 0.00181 -0.00127 -0.00055 0.00000 -0.00007 95 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 96 8 H 1S 0.10600 -0.01853 0.07962 0.00000 -0.00967 97 2S 0.03893 -0.01516 0.06517 0.00001 -0.00871 98 3PX 0.00199 0.00190 0.00119 0.00000 0.00003 99 3PY -0.00856 0.00119 -0.00295 0.00000 0.00036 100 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 101 9 H 1S -0.05428 -0.01266 0.00445 0.00000 0.00627 102 2S -0.04945 -0.02404 0.00089 -0.00001 0.00332 103 3PX -0.00001 -0.00148 -0.00023 0.00000 -0.00037 104 3PY 0.00201 0.00081 -0.00004 0.00000 -0.00020 105 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 106 10 H 1S 0.03773 0.02887 0.00276 0.00000 -0.00016 107 2S 0.03740 0.03784 -0.00014 0.00001 0.00074 108 3PX -0.00081 -0.00035 -0.00015 0.00000 0.00004 109 3PY 0.00006 -0.00026 -0.00017 0.00000 -0.00003 110 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 111 11 H 1S 0.01702 0.00079 -0.00341 0.00000 -0.00058 112 2S 0.01912 0.00176 -0.00758 -0.00001 -0.00158 113 3PX -0.00003 -0.00022 -0.00009 0.00000 -0.00003 114 3PY 0.00015 -0.00009 0.00016 0.00000 0.00002 115 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 116 12 H 1S 0.03772 -0.02713 -0.01027 0.00000 0.00044 117 2S 0.03739 -0.03390 -0.01684 0.00001 0.00079 118 3PX 0.00070 -0.00047 0.00000 0.00000 0.00004 119 3PY 0.00041 0.00011 -0.00004 0.00000 -0.00006 120 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 26 27 28 29 30 26 4YY 0.00136 27 4ZZ 0.00025 0.00091 28 4XY -0.00010 0.00002 0.00119 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00009 0.00031 31 3 C 1S 0.00241 0.00194 0.00330 0.00000 0.00000 32 2S -0.00601 -0.00440 -0.00676 0.00000 0.00000 33 2PX 0.00949 0.00623 0.00986 0.00000 0.00000 34 2PY -0.01050 -0.00124 0.00906 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01212 -0.00403 36 3S -0.00700 -0.00232 -0.00453 0.00000 0.00000 37 3PX 0.00321 0.00135 0.00275 0.00000 0.00000 38 3PY -0.00326 0.00003 0.00125 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00861 -0.00231 40 4XX -0.00053 -0.00040 0.00049 0.00000 0.00000 41 4YY 0.00072 0.00024 -0.00012 0.00000 0.00000 42 4ZZ 0.00026 0.00030 0.00024 0.00000 0.00000 43 4XY -0.00020 0.00027 0.00085 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00033 45 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00006 46 4 C 1S -0.00137 0.00003 0.00177 0.00000 0.00000 47 2S 0.00328 0.00020 -0.00366 0.00000 0.00000 48 2PX -0.00234 0.00031 0.00324 0.00000 0.00000 49 2PY 0.00722 -0.00027 -0.00911 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01115 0.00010 51 3S 0.00244 0.00029 -0.00501 0.00000 0.00000 52 3PX 0.00057 0.00027 0.00155 0.00000 0.00000 53 3PY 0.00361 0.00019 -0.00285 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00792 0.00068 55 4XX -0.00042 -0.00006 0.00020 0.00000 0.00000 56 4YY 0.00005 -0.00005 -0.00017 0.00000 0.00000 57 4ZZ -0.00008 0.00003 0.00017 0.00000 0.00000 58 4XY 0.00018 0.00017 0.00050 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00008 60 4YZ 0.00000 0.00000 0.00000 0.00044 -0.00015 61 5 C 1S 0.00018 -0.00044 -0.00013 0.00000 0.00000 62 2S -0.00082 0.00052 0.00046 0.00000 0.00000 63 2PX 0.00131 -0.00003 0.00266 0.00000 0.00000 64 2PY -0.00036 0.00012 0.00094 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00030 66 3S 0.00043 0.00123 0.00020 0.00000 0.00000 67 3PX 0.00089 -0.00007 0.00263 0.00000 0.00000 68 3PY 0.00110 0.00031 0.00029 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00039 70 4XX -0.00020 0.00001 0.00013 0.00000 0.00000 71 4YY 0.00053 -0.00004 -0.00028 0.00000 0.00000 72 4ZZ -0.00004 -0.00001 0.00002 0.00000 0.00000 73 4XY -0.00028 0.00002 -0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00065 0.00018 75 4YZ 0.00000 0.00000 0.00000 0.00018 -0.00009 76 6 C 1S -0.00223 0.00003 -0.00025 0.00000 0.00000 77 2S 0.00498 0.00020 0.00031 0.00000 0.00000 78 2PX -0.00152 -0.00016 0.00010 0.00000 0.00000 79 2PY 0.01257 -0.00038 0.00227 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01006 -0.00483 81 3S 0.00511 0.00029 0.00125 0.00000 0.00000 82 3PX -0.00135 -0.00032 0.00161 0.00000 0.00000 83 3PY 0.00448 0.00006 0.00026 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00740 -0.00289 85 4XX -0.00048 0.00006 -0.00017 0.00000 0.00000 86 4YY 0.00022 -0.00017 0.00048 0.00000 0.00000 87 4ZZ -0.00019 0.00003 -0.00009 0.00000 0.00000 88 4XY -0.00018 -0.00011 0.00021 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00008 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00032 -0.00035 91 7 H 1S -0.00592 0.00061 -0.00007 0.00000 0.00000 92 2S -0.00666 0.00109 -0.00302 0.00000 0.00000 93 3PX -0.00014 -0.00008 0.00028 0.00000 0.00000 94 3PY -0.00011 -0.00005 0.00008 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00024 -0.00021 96 8 H 1S 0.00910 -0.00604 -0.00534 0.00000 0.00000 97 2S 0.01038 -0.00244 -0.00543 0.00000 0.00000 98 3PX -0.00007 -0.00011 -0.00028 0.00000 0.00000 99 3PY -0.00018 0.00049 0.00008 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00005 -0.00020 101 9 H 1S -0.00291 0.00061 0.00700 0.00000 0.00000 102 2S -0.00167 0.00109 0.00869 0.00000 0.00000 103 3PX 0.00029 0.00009 -0.00002 0.00000 0.00000 104 3PY -0.00003 -0.00001 -0.00004 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00030 -0.00008 106 10 H 1S -0.00227 0.00000 0.00148 0.00000 0.00000 107 2S -0.00370 -0.00031 0.00134 0.00000 0.00000 108 3PX 0.00000 -0.00002 -0.00005 0.00000 0.00000 109 3PY 0.00012 0.00001 -0.00010 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00028 0.00002 111 11 H 1S 0.00158 0.00007 -0.00061 0.00000 0.00000 112 2S 0.00327 -0.00007 -0.00138 0.00000 0.00000 113 3PX 0.00003 0.00000 0.00005 0.00000 0.00000 114 3PY -0.00004 0.00001 0.00003 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S -0.00287 0.00000 0.00006 0.00000 0.00000 117 2S -0.00375 -0.00031 0.00122 0.00000 0.00000 118 3PX -0.00011 0.00001 -0.00004 0.00000 0.00000 119 3PY 0.00012 0.00002 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00026 -0.00010 31 32 33 34 35 31 3 C 1S 2.05323 32 2S -0.06424 0.32998 33 2PX 0.00061 -0.00535 0.41994 34 2PY 0.00056 -0.00499 -0.00073 0.42000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32563 36 3S -0.16979 0.26183 0.00307 0.00286 -0.00002 37 3PX 0.00053 0.01336 0.12262 -0.00222 0.00000 38 3PY 0.00051 0.01248 -0.00222 0.12295 0.00001 39 3PZ 0.00000 0.00001 -0.00001 -0.00001 0.22197 40 4XX -0.01640 -0.00441 -0.00893 0.01285 0.00000 41 4YY -0.01638 -0.00443 0.01088 -0.01104 0.00000 42 4ZZ -0.01124 -0.01599 -0.00021 -0.00020 0.00000 43 4XY -0.00017 0.00011 0.01256 0.01012 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00642 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00600 46 4 C 1S 0.01698 -0.03387 -0.01745 0.07788 0.00000 47 2S -0.03387 0.05856 0.03931 -0.15930 0.00000 48 2PX 0.01873 -0.03507 -0.00259 0.07202 -0.00001 49 2PY -0.07759 0.16029 0.07557 -0.30250 -0.00002 50 2PZ -0.00001 0.00001 -0.00002 -0.00002 0.21134 51 3S 0.00479 0.02219 0.00264 -0.14092 0.00003 52 3PX -0.00021 -0.01436 0.02557 0.01130 -0.00002 53 3PY -0.00975 0.03218 0.03808 -0.08660 0.00000 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.13942 55 4XX 0.00275 -0.00671 -0.00867 0.01117 0.00000 56 4YY -0.00648 0.01123 0.00531 -0.00350 0.00000 57 4ZZ 0.00194 -0.00440 -0.00083 0.00630 0.00000 58 4XY 0.00262 -0.00544 0.01085 0.00819 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00321 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01236 61 5 C 1S -0.00328 0.00837 -0.00245 -0.01473 0.00000 62 2S 0.00837 -0.01900 0.00521 0.03870 0.00001 63 2PX 0.00615 -0.01720 0.01039 0.02289 0.00000 64 2PY 0.01360 -0.03505 0.00259 0.04844 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01700 66 3S -0.00399 -0.01062 0.04386 0.03911 -0.00003 67 3PX 0.00803 -0.01601 0.02187 0.04015 0.00001 68 3PY -0.00178 -0.00810 0.01464 0.00470 -0.00003 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02550 70 4XX 0.00129 -0.00261 -0.00105 0.00540 0.00000 71 4YY -0.00223 0.00498 0.00152 -0.01257 0.00000 72 4ZZ 0.00003 0.00020 0.00016 0.00038 0.00000 73 4XY -0.00025 0.00031 -0.00010 -0.00227 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01005 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00483 76 6 C 1S -0.00361 0.00621 -0.00616 -0.00577 0.00000 77 2S 0.00621 -0.01303 0.01331 0.01247 -0.00001 78 2PX 0.00616 -0.01332 -0.00258 0.03058 -0.00001 79 2PY 0.00576 -0.01245 0.03056 -0.00664 0.00000 80 2PZ 0.00000 -0.00001 0.00002 0.00001 -0.13121 81 3S 0.02538 -0.03610 0.04118 0.03852 0.00003 82 3PX 0.00890 -0.01164 -0.00455 0.02010 0.00002 83 3PY 0.00833 -0.01090 0.02010 -0.00722 0.00002 84 3PZ 0.00000 0.00000 0.00001 0.00000 -0.10797 85 4XX -0.00003 -0.00007 -0.00174 0.00207 0.00000 86 4YY -0.00006 0.00005 0.00190 -0.00193 0.00000 87 4ZZ -0.00044 0.00052 -0.00009 -0.00008 0.00000 88 4XY 0.00029 -0.00104 0.00065 0.00032 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00023 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 91 7 H 1S -0.00806 0.01914 -0.03449 0.00820 -0.00001 92 2S -0.01238 0.02661 -0.06748 0.01087 -0.00002 93 3PX 0.00022 -0.00036 0.00100 -0.00022 0.00000 94 3PY 0.00025 -0.00054 0.00081 -0.00017 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 96 8 H 1S 0.01270 -0.02740 0.03493 -0.03214 0.00000 97 2S 0.01606 -0.02905 0.06353 -0.06750 0.00001 98 3PX -0.00097 0.00203 -0.00482 0.00225 0.00000 99 3PY -0.00021 0.00034 0.00078 -0.00094 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 101 9 H 1S -0.06252 0.11851 0.19482 0.18228 0.00002 102 2S -0.01885 0.03589 0.17579 0.16449 0.00001 103 3PX 0.00430 -0.00777 -0.00135 -0.00792 0.00000 104 3PY 0.00402 -0.00727 -0.00792 -0.00030 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 106 10 H 1S 0.01270 -0.02740 -0.02977 0.03698 0.00000 107 2S 0.01606 -0.02905 -0.06315 0.06787 0.00000 108 3PX -0.00027 0.00048 -0.00075 0.00051 0.00000 109 3PY -0.00095 0.00200 0.00198 -0.00501 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 111 11 H 1S -0.00806 0.01914 0.00590 -0.03497 0.00000 112 2S -0.01238 0.02661 0.00637 -0.06807 -0.00002 113 3PX 0.00027 -0.00057 -0.00013 0.00089 0.00000 114 3PY 0.00021 -0.00033 -0.00015 0.00096 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 116 12 H 1S -0.00085 0.00176 -0.00295 -0.00277 0.00000 117 2S 0.00109 -0.00121 -0.00185 -0.00175 0.00002 118 3PX -0.00002 0.00008 -0.00022 -0.00006 0.00000 119 3PY -0.00002 0.00007 -0.00006 -0.00022 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 36 37 38 39 40 36 3S 0.23363 37 3PX 0.01018 0.04072 38 3PY 0.00950 -0.00303 0.04113 39 3PZ -0.00001 0.00000 0.00000 0.15257 40 4XX -0.00294 -0.00225 0.00262 0.00000 0.00116 41 4YY -0.00324 0.00216 -0.00271 0.00000 -0.00057 42 4ZZ -0.01142 -0.00074 -0.00069 0.00000 0.00028 43 4XY 0.00257 0.00287 0.00233 0.00000 0.00005 44 4XZ 0.00000 0.00000 0.00000 -0.00419 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00391 0.00000 46 4 C 1S 0.00478 -0.00449 0.00867 0.00000 0.00275 47 2S 0.02222 0.00131 -0.03522 0.00000 -0.00694 48 2PX -0.05988 0.02327 0.01599 0.00000 0.00750 49 2PY 0.12761 0.04276 -0.08429 -0.00001 -0.01184 50 2PZ 0.00002 -0.00002 -0.00001 0.13944 0.00000 51 3S -0.00776 -0.01053 -0.02728 0.00003 -0.00597 52 3PX -0.02148 0.01413 0.00134 -0.00002 0.00143 53 3PY 0.01982 0.01649 -0.02210 0.00000 -0.00410 54 3PZ 0.00001 -0.00001 -0.00001 0.09295 0.00000 55 4XX -0.00744 -0.00285 0.00371 0.00000 0.00069 56 4YY 0.01114 0.00254 -0.00129 0.00000 -0.00035 57 4ZZ -0.00232 0.00012 0.00134 0.00000 0.00027 58 4XY -0.00314 0.00185 0.00230 0.00000 -0.00010 59 4XZ 0.00000 0.00000 0.00000 -0.00173 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00874 0.00000 61 5 C 1S -0.00400 0.00768 -0.00300 0.00000 0.00041 62 2S -0.01060 -0.00883 0.01564 0.00000 -0.00051 63 2PX 0.01469 -0.00880 -0.00561 0.00000 -0.00106 64 2PY -0.05685 -0.03117 0.03534 0.00000 -0.00128 65 2PZ 0.00004 -0.00002 -0.00002 -0.02548 0.00000 66 3S 0.00242 0.00290 0.01697 -0.00003 -0.00230 67 3PX -0.00701 0.00446 0.00559 0.00000 0.00093 68 3PY -0.01572 -0.00377 0.00718 -0.00002 -0.00107 69 3PZ 0.00003 -0.00001 -0.00001 -0.02615 0.00000 70 4XX -0.00418 -0.00049 0.00225 0.00000 0.00030 71 4YY 0.00511 0.00136 -0.00449 0.00000 -0.00048 72 4ZZ 0.00029 0.00032 -0.00006 0.00000 0.00006 73 4XY 0.00125 -0.00161 -0.00027 0.00000 -0.00017 74 4XZ 0.00000 0.00000 0.00000 0.00740 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00289 0.00000 76 6 C 1S 0.02538 -0.00890 -0.00833 0.00000 -0.00003 77 2S -0.03610 0.01164 0.01090 -0.00001 -0.00007 78 2PX -0.04118 -0.00455 0.02010 -0.00001 0.00174 79 2PY -0.03852 0.02010 -0.00722 0.00000 -0.00207 80 2PZ 0.00004 -0.00001 -0.00002 -0.10797 0.00000 81 3S -0.05950 0.01800 0.01684 0.00002 0.00076 82 3PX -0.01800 -0.00170 0.00583 0.00001 0.00200 83 3PY -0.01684 0.00582 -0.00248 0.00002 -0.00159 84 3PZ 0.00003 -0.00001 -0.00001 -0.08572 0.00000 85 4XX 0.00076 -0.00200 0.00159 0.00000 -0.00007 86 4YY 0.00081 0.00152 -0.00204 0.00000 0.00016 87 4ZZ 0.00123 -0.00023 -0.00022 0.00000 -0.00002 88 4XY -0.00046 -0.00038 -0.00062 0.00000 0.00020 89 4XZ 0.00000 0.00000 0.00000 -0.00029 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00027 0.00000 91 7 H 1S 0.03772 -0.02245 0.01836 0.00000 -0.00200 92 2S 0.03740 -0.03152 0.02094 -0.00001 -0.00171 93 3PX 0.00071 -0.00010 0.00011 0.00000 -0.00001 94 3PY -0.00040 0.00021 -0.00041 0.00000 0.00012 95 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 8 H 1S -0.05429 0.01300 -0.00334 0.00000 -0.00217 97 2S -0.04946 0.02048 -0.01264 0.00001 -0.00518 98 3PX 0.00113 -0.00130 0.00107 0.00000 0.00006 99 3PY 0.00167 0.00003 -0.00022 0.00000 -0.00018 100 3PZ 0.00000 0.00000 0.00000 0.00328 0.00000 101 9 H 1S 0.10600 0.05969 0.05586 0.00000 0.00041 102 2S 0.03893 0.04885 0.04573 0.00000 0.00154 103 3PX -0.00642 -0.00071 -0.00269 0.00000 -0.00011 104 3PY -0.00600 -0.00269 -0.00035 0.00000 0.00022 105 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 106 10 H 1S -0.05432 -0.00246 0.01320 0.00000 0.00463 107 2S -0.04949 -0.01123 0.02129 0.00001 0.00609 108 3PX 0.00174 -0.00015 -0.00004 0.00000 -0.00004 109 3PY 0.00102 0.00100 -0.00137 0.00000 -0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 111 11 H 1S 0.03772 0.01683 -0.02363 0.00000 -0.00063 112 2S 0.03739 0.01881 -0.03285 -0.00001 -0.00159 113 3PX -0.00035 -0.00039 0.00023 0.00000 -0.00001 114 3PY 0.00073 0.00013 -0.00013 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 116 12 H 1S 0.01702 -0.00255 -0.00239 0.00000 0.00058 117 2S 0.01912 -0.00569 -0.00532 0.00001 0.00103 118 3PX 0.00011 -0.00002 0.00021 0.00000 0.00003 119 3PY 0.00011 0.00021 -0.00004 0.00000 -0.00004 120 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 41 42 43 44 45 41 4YY 0.00115 42 4ZZ 0.00029 0.00091 43 4XY 0.00003 -0.00005 0.00139 44 4XZ 0.00000 0.00000 0.00000 0.00048 45 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00051 46 4 C 1S -0.00647 0.00194 0.00262 0.00000 0.00000 47 2S 0.01147 -0.00440 -0.00489 0.00000 0.00000 48 2PX -0.00713 0.00204 -0.01092 0.00000 0.00000 49 2PY 0.00347 -0.00602 -0.00728 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00257 -0.01251 51 3S 0.00967 -0.00232 -0.00659 0.00000 0.00000 52 3PX -0.00064 0.00069 -0.00283 0.00000 0.00000 53 3PY 0.00180 -0.00115 -0.00238 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00231 -0.00861 55 4XX -0.00045 0.00028 -0.00019 0.00000 0.00000 56 4YY -0.00004 -0.00044 0.00028 0.00000 0.00000 57 4ZZ -0.00043 0.00030 0.00022 0.00000 0.00000 58 4XY 0.00043 0.00019 0.00093 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00034 60 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00002 61 5 C 1S -0.00134 0.00003 -0.00178 0.00000 0.00000 62 2S 0.00288 0.00020 0.00393 0.00000 0.00000 63 2PX 0.00544 -0.00008 0.00602 0.00000 0.00000 64 2PY 0.00698 -0.00040 0.00647 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00567 -0.00961 66 3S 0.00324 0.00029 0.00448 0.00000 0.00000 67 3PX 0.00103 0.00030 0.00327 0.00000 0.00000 68 3PY 0.00245 -0.00013 0.00201 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00455 -0.00652 70 4XX -0.00010 0.00008 -0.00019 0.00000 0.00000 71 4YY 0.00022 -0.00019 -0.00018 0.00000 0.00000 72 4ZZ -0.00017 0.00003 -0.00011 0.00000 0.00000 73 4XY 0.00048 -0.00009 0.00021 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00032 75 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00035 76 6 C 1S -0.00006 -0.00044 0.00029 0.00000 0.00000 77 2S 0.00005 0.00052 -0.00104 0.00000 0.00000 78 2PX -0.00190 0.00009 -0.00065 0.00000 0.00000 79 2PY 0.00193 0.00008 -0.00033 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00022 -0.00021 81 3S 0.00081 0.00123 -0.00046 0.00000 0.00000 82 3PX -0.00152 0.00023 0.00038 0.00000 0.00000 83 3PY 0.00204 0.00022 0.00062 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00029 0.00027 85 4XX 0.00016 -0.00002 0.00020 0.00000 0.00000 86 4YY -0.00011 -0.00001 0.00013 0.00000 0.00000 87 4ZZ -0.00001 -0.00001 -0.00004 0.00000 0.00000 88 4XY 0.00013 -0.00004 0.00043 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00025 -0.00041 90 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00031 91 7 H 1S -0.00043 0.00000 -0.00169 0.00000 0.00000 92 2S -0.00126 -0.00031 -0.00288 0.00000 0.00000 93 3PX 0.00002 0.00002 0.00006 0.00000 0.00000 94 3PY -0.00002 0.00000 0.00010 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00017 96 8 H 1S 0.00553 0.00061 -0.00757 0.00000 0.00000 97 2S 0.00683 0.00109 -0.00597 0.00000 0.00000 98 3PX -0.00013 -0.00008 -0.00024 0.00000 0.00000 99 3PY -0.00006 0.00005 0.00029 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00030 0.00010 101 9 H 1S -0.00098 -0.00604 0.01205 0.00000 0.00000 102 2S 0.00012 -0.00244 0.01226 0.00000 0.00000 103 3PX 0.00024 0.00037 -0.00022 0.00000 0.00000 104 3PY -0.00010 0.00034 -0.00023 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00015 -0.00014 106 10 H 1S -0.00127 0.00061 -0.00809 0.00000 0.00000 107 2S -0.00445 0.00109 -0.00683 0.00000 0.00000 108 3PX -0.00020 0.00004 0.00026 0.00000 0.00000 109 3PY 0.00010 -0.00009 -0.00024 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00008 -0.00030 111 11 H 1S -0.00180 0.00000 -0.00179 0.00000 0.00000 112 2S -0.00137 -0.00031 -0.00289 0.00000 0.00000 113 3PX 0.00010 0.00000 0.00011 0.00000 0.00000 114 3PY -0.00002 0.00002 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00016 -0.00023 116 12 H 1S 0.00042 0.00007 0.00139 0.00000 0.00000 117 2S 0.00067 -0.00007 0.00311 0.00000 0.00000 118 3PX -0.00004 0.00001 -0.00003 0.00000 0.00000 119 3PY 0.00003 0.00001 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 46 47 48 49 50 46 4 C 1S 2.05323 47 2S -0.06425 0.33000 48 2PX 0.00079 -0.00701 0.41937 49 2PY -0.00023 0.00211 0.00042 0.42056 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 51 3S -0.16977 0.26179 0.00403 -0.00121 0.00000 52 3PX 0.00068 0.01753 0.12090 0.00122 0.00000 53 3PY -0.00022 -0.00530 0.00125 0.12465 -0.00001 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.22194 55 4XX -0.01651 -0.00434 0.00987 -0.01202 0.00000 56 4YY -0.01627 -0.00450 -0.00732 0.01125 0.00000 57 4ZZ -0.01124 -0.01599 -0.00028 0.00009 0.00000 58 4XY 0.00009 -0.00006 -0.01291 -0.01165 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00841 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00255 61 5 C 1S 0.01699 -0.03390 0.05874 0.05407 0.00001 62 2S -0.03390 0.05862 -0.11835 -0.11373 -0.00002 63 2PX -0.05785 0.12132 -0.16359 -0.16858 -0.00001 64 2PY -0.05503 0.11055 -0.16500 -0.14144 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00002 0.21151 66 3S 0.00478 0.02223 -0.12068 -0.07277 -0.00002 67 3PX -0.00856 0.02070 -0.03715 -0.07425 0.00000 68 3PY -0.00469 0.02852 -0.04746 -0.02384 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.13951 70 4XX -0.00220 0.00266 0.01045 -0.00546 0.00000 71 4YY -0.00152 0.00186 -0.00548 0.01222 0.00000 72 4ZZ 0.00194 -0.00440 0.00505 0.00387 0.00000 73 4XY -0.00592 0.01169 -0.00912 -0.00706 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00910 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00897 76 6 C 1S -0.00328 0.00837 -0.01398 -0.00524 0.00000 77 2S 0.00837 -0.01900 0.03611 0.01484 0.00000 78 2PX 0.01486 -0.03896 0.04996 0.02026 0.00000 79 2PY 0.00147 -0.00263 -0.00004 0.00887 0.00000 80 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.01700 81 3S -0.00399 -0.01061 0.05577 -0.01840 0.00000 82 3PX 0.00248 -0.01503 0.03271 -0.00837 0.00000 83 3PY -0.00786 0.00984 -0.03392 -0.00617 0.00000 84 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.02548 85 4XX -0.00154 0.00331 -0.00807 -0.00558 0.00000 86 4YY 0.00060 -0.00095 0.00209 0.00158 0.00000 87 4ZZ 0.00003 0.00020 0.00041 0.00005 0.00000 88 4XY -0.00163 0.00364 -0.00613 -0.00508 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00922 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00629 91 7 H 1S -0.00085 0.00176 -0.00387 0.00118 0.00000 92 2S 0.00109 -0.00121 -0.00243 0.00075 0.00000 93 3PX -0.00002 0.00010 -0.00027 0.00003 0.00000 94 3PY 0.00001 -0.00003 0.00003 -0.00017 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 96 8 H 1S -0.00806 0.01914 -0.01015 0.03399 0.00000 97 2S -0.01238 0.02661 -0.02434 0.06389 0.00000 98 3PX 0.00033 -0.00065 0.00038 -0.00117 0.00000 99 3PY -0.00007 0.00004 -0.00014 0.00045 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 101 9 H 1S 0.01270 -0.02740 -0.01038 -0.04632 0.00000 102 2S 0.01605 -0.02904 -0.02670 -0.08877 -0.00001 103 3PX -0.00067 0.00131 -0.00060 0.00166 0.00000 104 3PY 0.00073 -0.00159 0.00019 -0.00516 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 106 10 H 1S -0.06252 0.11851 0.25529 -0.07753 0.00000 107 2S -0.01885 0.03587 0.23036 -0.06997 0.00000 108 3PX 0.00563 -0.01018 -0.00742 0.00442 0.00000 109 3PY -0.00171 0.00309 0.00442 0.00578 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 111 11 H 1S 0.01270 -0.02741 0.01715 0.04426 0.00001 112 2S 0.01606 -0.02906 0.02721 0.08861 0.00001 113 3PX -0.00096 0.00197 -0.00287 -0.00320 0.00000 114 3PY -0.00024 0.00059 -0.00173 -0.00290 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00492 116 12 H 1S -0.00806 0.01914 -0.02733 -0.02259 0.00000 117 2S -0.01238 0.02661 -0.05575 -0.03954 0.00000 118 3PX 0.00031 -0.00057 0.00101 0.00080 0.00000 119 3PY -0.00013 0.00033 -0.00023 -0.00018 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 51 52 53 54 55 51 3S 0.23357 52 3PX 0.01336 0.03838 53 3PY -0.00403 0.00169 0.04346 54 3PZ 0.00000 0.00000 -0.00001 0.15253 55 4XX -0.00123 0.00193 -0.00260 0.00000 0.00133 56 4YY -0.00494 -0.00204 0.00263 0.00000 -0.00069 57 4ZZ -0.01141 -0.00097 0.00029 0.00000 0.00025 58 4XY -0.00143 -0.00293 -0.00258 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 -0.00548 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00166 0.00000 61 5 C 1S 0.00478 0.00524 0.00823 0.00000 -0.00220 62 2S 0.02222 -0.02982 -0.01876 -0.00001 0.00320 63 2PX 0.08061 -0.03194 -0.07462 0.00000 -0.01088 64 2PY 0.11562 -0.04782 -0.02907 -0.00001 0.00719 65 2PZ -0.00004 0.00002 -0.00002 0.13951 0.00000 66 3S -0.00776 -0.02883 -0.00453 -0.00001 0.00082 67 3PX 0.00643 -0.00530 -0.02770 0.00000 -0.00239 68 3PY 0.02848 -0.01253 -0.00264 0.00000 0.00122 69 3PZ -0.00003 0.00002 -0.00001 0.09299 0.00000 70 4XX 0.00414 0.00275 -0.00140 0.00000 0.00073 71 4YY -0.00044 -0.00081 0.00287 0.00000 -0.00096 72 4ZZ -0.00232 0.00122 0.00057 0.00000 -0.00009 73 4XY 0.01086 -0.00227 -0.00336 0.00000 -0.00029 74 4XZ 0.00000 0.00000 0.00000 0.00671 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00587 0.00000 76 6 C 1S -0.00399 0.00124 -0.00814 0.00000 -0.00224 77 2S -0.01062 0.00914 0.01544 0.00000 0.00498 78 2PX -0.04193 0.00839 0.04105 0.00000 0.01263 79 2PY -0.04116 0.01554 0.01816 0.00000 -0.00234 80 2PZ -0.00004 0.00002 -0.00001 -0.02550 0.00000 81 3S 0.00240 0.01615 0.00597 0.00000 0.00522 82 3PX -0.01713 0.00729 0.00540 0.00000 0.00440 83 3PY -0.00177 -0.00395 0.00434 0.00000 -0.00146 84 3PZ -0.00003 0.00002 0.00000 -0.02616 0.00000 85 4XX 0.00373 -0.00275 -0.00123 0.00000 0.00026 86 4YY -0.00279 0.00125 -0.00064 0.00000 -0.00048 87 4ZZ 0.00029 0.00011 -0.00031 0.00000 -0.00019 88 4XY 0.00402 -0.00193 -0.00312 0.00000 -0.00021 89 4XZ 0.00000 0.00000 0.00000 0.00620 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00497 0.00000 91 7 H 1S 0.01702 -0.00335 0.00102 0.00000 0.00150 92 2S 0.01912 -0.00745 0.00226 0.00000 0.00309 93 3PX 0.00015 0.00014 -0.00011 0.00000 -0.00003 94 3PY -0.00004 -0.00011 -0.00020 0.00000 0.00004 95 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 96 8 H 1S 0.03772 0.00467 0.02863 0.00000 -0.00209 97 2S 0.03739 0.00238 0.03778 0.00000 -0.00353 98 3PX 0.00001 -0.00020 -0.00027 0.00000 0.00010 99 3PY -0.00081 -0.00016 -0.00032 0.00000 -0.00001 100 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 101 9 H 1S -0.05431 0.00363 -0.01293 0.00000 -0.00207 102 2S -0.04947 -0.00068 -0.02406 -0.00001 -0.00065 103 3PX 0.00201 -0.00001 0.00071 0.00000 -0.00002 104 3PY -0.00014 -0.00033 -0.00151 0.00000 0.00029 105 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 106 10 H 1S 0.10599 0.07822 -0.02375 0.00000 0.00841 107 2S 0.03892 0.06402 -0.01945 0.00000 0.00968 108 3PX -0.00841 -0.00277 0.00150 0.00000 -0.00018 109 3PY 0.00255 0.00150 0.00172 0.00000 -0.00009 110 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 111 11 H 1S -0.05429 0.01019 0.00874 0.00000 -0.00586 112 2S -0.04946 0.01280 0.02038 0.00000 -0.00694 113 3PX 0.00175 -0.00065 -0.00129 0.00000 -0.00011 114 3PY -0.00100 -0.00025 -0.00087 0.00000 -0.00010 115 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 116 12 H 1S 0.03773 -0.01204 -0.02638 0.00000 -0.00285 117 2S 0.03740 -0.01904 -0.03270 0.00000 -0.00360 118 3PX 0.00046 -0.00004 0.00008 0.00000 0.00011 119 3PY 0.00067 -0.00003 -0.00048 0.00000 -0.00012 120 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 56 57 58 59 60 56 4YY 0.00122 57 4ZZ 0.00032 0.00091 58 4XY 0.00007 0.00003 0.00122 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00011 0.00066 61 5 C 1S -0.00152 0.00194 -0.00592 0.00000 0.00000 62 2S 0.00132 -0.00440 0.01165 0.00000 0.00000 63 2PX 0.00381 -0.00419 0.00885 0.00000 0.00000 64 2PY -0.01170 -0.00478 0.00725 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00955 -0.00848 66 3S 0.00288 -0.00232 0.01111 0.00000 0.00000 67 3PX 0.00079 -0.00065 0.00378 0.00000 0.00000 68 3PY -0.00306 -0.00118 0.00174 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00630 -0.00631 70 4XX -0.00073 -0.00012 -0.00026 0.00000 0.00000 71 4YY 0.00079 -0.00004 -0.00020 0.00000 0.00000 72 4ZZ -0.00007 0.00030 -0.00046 0.00000 0.00000 73 4XY -0.00019 -0.00046 0.00034 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00041 75 4YZ 0.00000 0.00000 0.00000 -0.00031 -0.00003 76 6 C 1S 0.00131 0.00003 0.00002 0.00000 0.00000 77 2S -0.00262 0.00020 -0.00027 0.00000 0.00000 78 2PX -0.00550 -0.00038 0.00089 0.00000 0.00000 79 2PY 0.00139 -0.00013 0.00024 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00549 -0.00971 81 3S -0.00428 0.00029 0.00053 0.00000 0.00000 82 3PX -0.00222 0.00003 -0.00014 0.00000 0.00000 83 3PY 0.00045 -0.00033 0.00175 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00337 -0.00719 85 4XX -0.00017 -0.00019 0.00047 0.00000 0.00000 86 4YY 0.00034 0.00007 -0.00013 0.00000 0.00000 87 4ZZ 0.00008 0.00003 -0.00007 0.00000 0.00000 88 4XY -0.00017 -0.00009 0.00016 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00037 -0.00029 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00010 91 7 H 1S -0.00050 0.00007 -0.00077 0.00000 0.00000 92 2S -0.00140 -0.00007 -0.00174 0.00000 0.00000 93 3PX 0.00001 0.00001 0.00004 0.00000 0.00000 94 3PY -0.00003 0.00000 0.00004 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 8 H 1S -0.00034 0.00000 0.00163 0.00000 0.00000 97 2S 0.00057 -0.00031 0.00166 0.00000 0.00000 98 3PX -0.00002 0.00001 -0.00011 0.00000 0.00000 99 3PY 0.00004 -0.00002 -0.00004 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00004 0.00028 101 9 H 1S 0.00543 0.00061 0.00763 0.00000 0.00000 102 2S 0.00230 0.00109 0.00899 0.00000 0.00000 103 3PX -0.00022 0.00000 -0.00006 0.00000 0.00000 104 3PY -0.00035 0.00010 -0.00006 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00031 106 10 H 1S -0.00898 -0.00604 -0.00672 0.00000 0.00000 107 2S -0.00801 -0.00244 -0.00683 0.00000 0.00000 108 3PX 0.00035 0.00048 0.00010 0.00000 0.00000 109 3PY 0.00003 -0.00015 -0.00027 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00019 0.00006 111 11 H 1S 0.00922 0.00061 0.00109 0.00000 0.00000 112 2S 0.00859 0.00109 -0.00185 0.00000 0.00000 113 3PX -0.00006 -0.00006 0.00011 0.00000 0.00000 114 3PY 0.00028 -0.00008 0.00031 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00022 -0.00022 116 12 H 1S 0.00042 0.00000 0.00031 0.00000 0.00000 117 2S 0.00063 -0.00031 0.00155 0.00000 0.00000 118 3PX -0.00005 0.00002 -0.00004 0.00000 0.00000 119 3PY 0.00005 0.00001 -0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00025 61 62 63 64 65 61 5 C 1S 2.05323 62 2S -0.06425 0.33000 63 2PX 0.00018 -0.00165 0.42061 64 2PY -0.00081 0.00714 0.00034 0.41933 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.32564 66 3S -0.16977 0.26179 0.00095 -0.00413 0.00002 67 3PX 0.00017 0.00414 0.12476 0.00096 0.00000 68 3PY -0.00070 -0.01784 0.00097 0.12075 0.00003 69 3PZ 0.00000 -0.00001 0.00000 0.00000 0.22193 70 4XX -0.01626 -0.00451 -0.00921 0.00935 0.00000 71 4YY -0.01652 -0.00434 0.00981 -0.01194 0.00000 72 4ZZ -0.01124 -0.01599 -0.00007 0.00029 0.00000 73 4XY 0.00007 -0.00005 0.01405 0.01058 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00198 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00856 76 6 C 1S 0.01698 -0.03388 0.07618 -0.02383 -0.00001 77 2S -0.03388 0.05857 -0.15762 0.04562 0.00002 78 2PX -0.07656 0.15636 -0.29142 0.09120 0.00003 79 2PY 0.02257 -0.04978 0.09475 -0.01365 -0.00001 80 2PZ 0.00001 -0.00002 0.00003 -0.00001 0.21135 81 3S 0.00478 0.02223 -0.12338 0.06818 -0.00002 82 3PX -0.00835 0.03506 -0.07994 0.02284 -0.00001 83 3PY 0.00506 -0.00364 0.04960 0.01891 -0.00002 84 3PZ 0.00000 -0.00001 0.00001 0.00000 0.13944 85 4XX -0.00613 0.01083 -0.00201 0.00847 0.00000 86 4YY 0.00241 -0.00630 0.01034 -0.00939 0.00000 87 4ZZ 0.00194 -0.00440 0.00587 -0.00244 0.00000 88 4XY 0.00331 -0.00625 0.00901 0.00913 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01231 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00339 91 7 H 1S -0.00806 0.01914 -0.03324 0.01238 0.00000 92 2S -0.01238 0.02662 -0.06214 0.02852 0.00001 93 3PX 0.00004 0.00000 0.00037 -0.00014 0.00000 94 3PY -0.00033 0.00065 -0.00117 0.00047 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 96 8 H 1S -0.00085 0.00176 -0.00092 0.00394 0.00000 97 2S 0.00109 -0.00121 -0.00059 0.00248 -0.00002 98 3PX -0.00001 0.00002 -0.00017 0.00003 0.00000 99 3PY 0.00002 -0.00010 0.00003 -0.00027 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 101 9 H 1S -0.00806 0.01914 0.02435 0.02577 0.00000 102 2S -0.01238 0.02661 0.04315 0.05301 0.00001 103 3PX 0.00011 -0.00029 -0.00013 -0.00016 0.00000 104 3PY -0.00032 0.00059 0.00088 0.00097 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 106 10 H 1S 0.01270 -0.02741 -0.04530 -0.01418 0.00000 107 2S 0.01606 -0.02906 -0.09022 -0.02127 -0.00001 108 3PX 0.00030 -0.00072 -0.00322 -0.00170 0.00000 109 3PY 0.00095 -0.00193 -0.00318 -0.00254 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00492 111 11 H 1S -0.06251 0.11851 0.06045 -0.25987 0.00000 112 2S -0.01885 0.03587 0.05455 -0.23450 0.00001 113 3PX 0.00133 -0.00241 0.00630 0.00351 0.00000 114 3PY -0.00573 0.01036 0.00351 -0.00795 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 116 12 H 1S 0.01270 -0.02740 0.04690 0.00729 0.00000 117 2S 0.01606 -0.02905 0.09034 0.02076 -0.00001 118 3PX -0.00069 0.00150 -0.00502 0.00048 0.00000 119 3PY 0.00071 -0.00141 0.00196 -0.00074 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 66 67 68 69 70 66 3S 0.23356 67 3PX 0.00315 0.04364 68 3PY -0.01360 0.00134 0.03817 69 3PZ 0.00001 0.00000 0.00002 0.15252 70 4XX -0.00509 -0.00215 0.00251 0.00000 0.00124 71 4YY -0.00108 0.00212 -0.00239 0.00000 -0.00071 72 4ZZ -0.01141 -0.00023 0.00098 0.00000 0.00032 73 4XY -0.00114 0.00312 0.00240 0.00000 0.00007 74 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00558 0.00000 76 6 C 1S 0.00479 0.00974 -0.00043 0.00000 -0.00614 77 2S 0.02220 -0.03115 0.01646 0.00001 0.01053 78 2PX 0.14042 -0.08282 0.01849 0.00002 0.00206 79 2PY -0.01199 0.04527 0.02180 0.00000 -0.00664 80 2PZ 0.00002 0.00001 0.00002 0.13941 0.00000 81 3S -0.00775 -0.01836 0.02274 -0.00002 0.01070 82 3PX 0.02791 -0.02075 0.00365 -0.00001 0.00082 83 3PY 0.00868 0.01880 0.01279 -0.00001 -0.00279 84 3PZ 0.00002 0.00000 0.00002 0.09295 0.00000 85 4XX 0.00885 -0.00144 0.00105 0.00000 0.00005 86 4YY -0.00515 0.00368 -0.00200 0.00000 -0.00040 87 4ZZ -0.00232 0.00110 -0.00077 0.00000 -0.00042 88 4XY -0.00772 0.00298 0.00246 0.00000 0.00036 89 4XZ 0.00000 0.00000 0.00000 0.00844 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00287 0.00000 91 7 H 1S 0.03772 -0.02888 -0.00276 0.00000 -0.00016 92 2S 0.03740 -0.03785 0.00014 0.00001 0.00074 93 3PX 0.00081 -0.00035 -0.00015 0.00000 -0.00004 94 3PY -0.00006 -0.00026 -0.00017 0.00000 0.00003 95 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 8 H 1S 0.01702 -0.00080 0.00341 0.00000 -0.00058 97 2S 0.01912 -0.00177 0.00758 -0.00001 -0.00158 98 3PX 0.00004 -0.00022 -0.00009 0.00000 0.00003 99 3PY -0.00015 -0.00009 0.00016 0.00000 -0.00002 100 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 101 9 H 1S 0.03773 0.02713 0.01027 0.00000 0.00045 102 2S 0.03740 0.03389 0.01683 0.00001 0.00079 103 3PX -0.00070 -0.00047 0.00000 0.00000 -0.00004 104 3PY -0.00041 0.00010 -0.00004 0.00000 0.00006 105 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 106 10 H 1S -0.05427 -0.00939 -0.00957 0.00000 0.00928 107 2S -0.04945 -0.02117 -0.01141 -0.00001 0.00830 108 3PX 0.00088 -0.00097 -0.00022 0.00000 -0.00031 109 3PY -0.00181 -0.00127 -0.00055 0.00000 0.00007 110 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 111 11 H 1S 0.10600 0.01853 -0.07962 0.00000 -0.00967 112 2S 0.03893 0.01518 -0.06517 0.00001 -0.00872 113 3PX -0.00199 0.00190 0.00119 0.00000 -0.00003 114 3PY 0.00856 0.00119 -0.00295 0.00000 -0.00036 115 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 116 12 H 1S -0.05430 0.01265 -0.00447 0.00000 0.00627 117 2S -0.04947 0.02404 -0.00091 -0.00001 0.00332 118 3PX 0.00001 -0.00148 -0.00023 0.00000 0.00037 119 3PY -0.00201 0.00081 -0.00004 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 71 72 73 74 75 71 4YY 0.00136 72 4ZZ 0.00025 0.00091 73 4XY -0.00010 0.00002 0.00119 74 4XZ 0.00000 0.00000 0.00000 0.00067 75 4YZ 0.00000 0.00000 0.00000 0.00009 0.00031 76 6 C 1S 0.00241 0.00194 0.00330 0.00000 0.00000 77 2S -0.00601 -0.00440 -0.00676 0.00000 0.00000 78 2PX -0.00949 -0.00623 -0.00986 0.00000 0.00000 79 2PY 0.01050 0.00124 -0.00906 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01212 0.00403 81 3S -0.00700 -0.00232 -0.00453 0.00000 0.00000 82 3PX -0.00321 -0.00135 -0.00275 0.00000 0.00000 83 3PY 0.00325 -0.00003 -0.00124 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00861 0.00231 85 4XX -0.00053 -0.00040 0.00049 0.00000 0.00000 86 4YY 0.00072 0.00024 -0.00012 0.00000 0.00000 87 4ZZ 0.00026 0.00030 0.00024 0.00000 0.00000 88 4XY -0.00020 0.00027 0.00085 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00033 90 4YZ 0.00000 0.00000 0.00000 -0.00039 -0.00006 91 7 H 1S -0.00227 0.00000 0.00148 0.00000 0.00000 92 2S -0.00370 -0.00031 0.00134 0.00000 0.00000 93 3PX 0.00000 0.00002 0.00005 0.00000 0.00000 94 3PY -0.00012 -0.00001 0.00010 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00028 -0.00002 96 8 H 1S 0.00158 0.00007 -0.00061 0.00000 0.00000 97 2S 0.00327 -0.00007 -0.00138 0.00000 0.00000 98 3PX -0.00003 0.00000 -0.00005 0.00000 0.00000 99 3PY 0.00004 -0.00001 -0.00003 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 101 9 H 1S -0.00287 0.00000 0.00006 0.00000 0.00000 102 2S -0.00376 -0.00031 0.00122 0.00000 0.00000 103 3PX 0.00011 -0.00001 0.00004 0.00000 0.00000 104 3PY -0.00012 -0.00002 0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00026 0.00010 106 10 H 1S -0.00592 0.00061 -0.00007 0.00000 0.00000 107 2S -0.00666 0.00109 -0.00302 0.00000 0.00000 108 3PX 0.00014 0.00008 -0.00028 0.00000 0.00000 109 3PY 0.00011 0.00005 -0.00008 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00024 0.00021 111 11 H 1S 0.00910 -0.00604 -0.00533 0.00000 0.00000 112 2S 0.01038 -0.00244 -0.00542 0.00000 0.00000 113 3PX 0.00007 0.00011 0.00028 0.00000 0.00000 114 3PY 0.00018 -0.00049 -0.00008 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00020 116 12 H 1S -0.00291 0.00061 0.00699 0.00000 0.00000 117 2S -0.00167 0.00109 0.00868 0.00000 0.00000 118 3PX -0.00029 -0.00009 0.00002 0.00000 0.00000 119 3PY 0.00003 0.00001 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00030 0.00008 76 77 78 79 80 76 6 C 1S 2.05323 77 2S -0.06424 0.32998 78 2PX -0.00060 0.00533 0.41990 79 2PY -0.00057 0.00500 -0.00073 0.42003 80 2PZ 0.00000 0.00001 0.00000 0.00000 0.32563 81 3S -0.16979 0.26183 -0.00305 -0.00289 -0.00002 82 3PX -0.00054 -0.01334 0.12266 -0.00222 -0.00001 83 3PY -0.00050 -0.01250 -0.00223 0.12291 -0.00002 84 3PZ 0.00000 0.00001 0.00001 0.00000 0.22197 85 4XX -0.01640 -0.00442 0.00894 -0.01285 0.00000 86 4YY -0.01638 -0.00443 -0.01088 0.01103 0.00000 87 4ZZ -0.01124 -0.01599 0.00022 0.00020 0.00000 88 4XY -0.00017 0.00011 -0.01255 -0.01013 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00641 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00601 91 7 H 1S 0.01270 -0.02740 0.02976 -0.03698 0.00000 92 2S 0.01606 -0.02905 0.06315 -0.06786 0.00001 93 3PX 0.00027 -0.00048 -0.00076 0.00051 0.00000 94 3PY 0.00095 -0.00200 0.00198 -0.00501 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00492 96 8 H 1S -0.00806 0.01914 -0.00590 0.03496 0.00000 97 2S -0.01238 0.02661 -0.00637 0.06805 -0.00001 98 3PX -0.00027 0.00057 -0.00013 0.00089 0.00000 99 3PY -0.00021 0.00033 -0.00015 0.00096 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 101 9 H 1S -0.00085 0.00176 0.00296 0.00276 0.00000 102 2S 0.00109 -0.00121 0.00187 0.00173 0.00002 103 3PX 0.00002 -0.00008 -0.00022 -0.00006 0.00000 104 3PY 0.00002 -0.00007 -0.00006 -0.00022 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00377 106 10 H 1S -0.00806 0.01914 0.03451 -0.00820 -0.00001 107 2S -0.01238 0.02661 0.06749 -0.01087 -0.00002 108 3PX -0.00022 0.00036 0.00100 -0.00022 0.00000 109 3PY -0.00025 0.00054 0.00081 -0.00017 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00087 111 11 H 1S 0.01270 -0.02740 -0.03493 0.03215 0.00001 112 2S 0.01606 -0.02905 -0.06354 0.06751 0.00001 113 3PX 0.00097 -0.00203 -0.00482 0.00225 0.00000 114 3PY 0.00021 -0.00034 0.00078 -0.00094 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00491 116 12 H 1S -0.06252 0.11851 -0.19479 -0.18232 0.00001 117 2S -0.01885 0.03589 -0.17577 -0.16451 0.00000 118 3PX -0.00430 0.00777 -0.00135 -0.00792 0.00000 119 3PY -0.00402 0.00727 -0.00792 -0.00030 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00781 81 82 83 84 85 81 3S 0.23363 82 3PX -0.01016 0.04073 83 3PY -0.00952 -0.00304 0.04111 84 3PZ -0.00001 -0.00001 -0.00001 0.15257 85 4XX -0.00294 0.00225 -0.00262 0.00000 0.00116 86 4YY -0.00324 -0.00216 0.00271 0.00000 -0.00057 87 4ZZ -0.01142 0.00074 0.00069 0.00000 0.00028 88 4XY 0.00257 -0.00287 -0.00233 0.00000 0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00418 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00392 0.00000 91 7 H 1S -0.05431 0.00248 -0.01320 0.00000 0.00463 92 2S -0.04947 0.01125 -0.02128 0.00000 0.00609 93 3PX -0.00174 -0.00015 -0.00004 0.00000 0.00004 94 3PY -0.00101 0.00100 -0.00137 0.00000 0.00015 95 3PZ 0.00000 0.00000 0.00000 0.00328 0.00000 96 8 H 1S 0.03772 -0.01683 0.02362 0.00000 -0.00063 97 2S 0.03740 -0.01880 0.03284 -0.00001 -0.00159 98 3PX 0.00035 -0.00039 0.00023 0.00000 0.00001 99 3PY -0.00073 0.00013 -0.00013 0.00000 -0.00003 100 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 101 9 H 1S 0.01702 0.00256 0.00239 0.00000 0.00058 102 2S 0.01912 0.00569 0.00532 0.00001 0.00102 103 3PX -0.00011 -0.00002 0.00021 0.00000 -0.00003 104 3PY -0.00010 0.00021 -0.00004 0.00000 0.00004 105 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 106 10 H 1S 0.03772 0.02246 -0.01836 -0.00001 -0.00200 107 2S 0.03739 0.03153 -0.02095 -0.00001 -0.00171 108 3PX -0.00071 -0.00010 0.00011 0.00000 0.00001 109 3PY 0.00040 0.00021 -0.00041 0.00000 -0.00012 110 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 111 11 H 1S -0.05430 -0.01301 0.00333 0.00000 -0.00217 112 2S -0.04947 -0.02049 0.01262 0.00001 -0.00518 113 3PX -0.00113 -0.00130 0.00107 0.00000 -0.00006 114 3PY -0.00167 0.00003 -0.00022 0.00000 0.00018 115 3PZ 0.00000 0.00000 0.00000 0.00327 0.00000 116 12 H 1S 0.10600 -0.05970 -0.05585 0.00000 0.00041 117 2S 0.03893 -0.04887 -0.04571 -0.00001 0.00153 118 3PX 0.00642 -0.00071 -0.00269 0.00000 0.00011 119 3PY 0.00601 -0.00269 -0.00035 0.00000 -0.00022 120 3PZ 0.00000 0.00000 0.00000 0.00536 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00029 0.00091 88 4XY 0.00003 -0.00005 0.00139 89 4XZ 0.00000 0.00000 0.00000 0.00048 90 4YZ 0.00000 0.00000 0.00000 -0.00020 0.00051 91 7 H 1S -0.00127 0.00061 -0.00809 0.00000 0.00000 92 2S -0.00445 0.00109 -0.00684 0.00000 0.00000 93 3PX 0.00020 -0.00004 -0.00026 0.00000 0.00000 94 3PY -0.00010 0.00009 0.00024 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00030 96 8 H 1S -0.00180 0.00000 -0.00179 0.00000 0.00000 97 2S -0.00138 -0.00031 -0.00289 0.00000 0.00000 98 3PX -0.00010 0.00000 -0.00011 0.00000 0.00000 99 3PY 0.00002 -0.00002 -0.00005 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00023 101 9 H 1S 0.00042 0.00007 0.00139 0.00000 0.00000 102 2S 0.00067 -0.00007 0.00311 0.00000 0.00000 103 3PX 0.00004 -0.00001 0.00003 0.00000 0.00000 104 3PY -0.00003 -0.00001 0.00003 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 106 10 H 1S -0.00043 0.00000 -0.00169 0.00000 0.00000 107 2S -0.00126 -0.00031 -0.00288 0.00000 0.00000 108 3PX -0.00002 -0.00002 -0.00006 0.00000 0.00000 109 3PY 0.00002 0.00000 -0.00010 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00022 -0.00017 111 11 H 1S 0.00553 0.00061 -0.00757 0.00000 0.00000 112 2S 0.00683 0.00109 -0.00597 0.00000 0.00000 113 3PX 0.00013 0.00008 0.00024 0.00000 0.00000 114 3PY 0.00006 -0.00005 -0.00029 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00030 -0.00010 116 12 H 1S -0.00098 -0.00604 0.01205 0.00000 0.00000 117 2S 0.00013 -0.00244 0.01226 0.00000 0.00000 118 3PX -0.00024 -0.00037 0.00022 0.00000 0.00000 119 3PY 0.00010 -0.00034 0.00023 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00015 0.00014 91 92 93 94 95 91 7 H 1S 0.22067 92 2S 0.17623 0.15847 93 3PX 0.00920 0.00597 0.00051 94 3PY -0.00279 -0.00181 -0.00012 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 96 8 H 1S -0.02238 -0.02379 -0.00082 -0.00054 0.00000 97 2S -0.02378 -0.02512 -0.00112 -0.00115 0.00000 98 3PX 0.00059 0.00123 -0.00005 -0.00006 0.00000 99 3PY 0.00078 0.00104 -0.00002 -0.00005 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 101 9 H 1S -0.01039 -0.02260 0.00030 0.00040 0.00000 102 2S -0.02260 -0.03515 0.00027 0.00087 0.00000 103 3PX -0.00044 -0.00062 0.00002 0.00002 0.00000 104 3PY 0.00023 0.00066 -0.00001 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 10 H 1S 0.00323 0.00763 -0.00022 0.00007 0.00000 107 2S 0.00763 0.01732 -0.00035 0.00011 0.00000 108 3PX 0.00022 0.00035 0.00000 0.00000 0.00000 109 3PY -0.00007 -0.00011 0.00000 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 111 11 H 1S -0.01039 -0.02260 0.00003 -0.00050 0.00000 112 2S -0.02260 -0.03516 -0.00026 -0.00087 0.00000 113 3PX -0.00050 -0.00088 0.00001 -0.00003 0.00000 114 3PY 0.00006 -0.00020 0.00000 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 12 H 1S -0.02238 -0.02379 -0.00038 0.00090 0.00000 117 2S -0.02379 -0.02514 -0.00029 0.00159 0.00000 118 3PX 0.00006 0.00044 -0.00001 0.00004 0.00000 119 3PY -0.00098 -0.00155 0.00000 -0.00009 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 96 97 98 99 100 96 8 H 1S 0.22067 97 2S 0.17624 0.15847 98 3PX 0.00218 0.00141 0.00014 99 3PY -0.00936 -0.00607 -0.00009 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 101 9 H 1S -0.02238 -0.02380 -0.00087 0.00044 0.00000 102 2S -0.02380 -0.02515 -0.00156 0.00040 0.00000 103 3PX 0.00097 0.00152 -0.00008 0.00000 0.00000 104 3PY -0.00012 -0.00054 0.00004 -0.00001 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 106 10 H 1S -0.01039 -0.02260 0.00050 -0.00006 0.00000 107 2S -0.02261 -0.03516 0.00088 0.00020 0.00000 108 3PX -0.00003 0.00026 0.00001 0.00000 0.00000 109 3PY 0.00050 0.00087 -0.00003 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 11 H 1S 0.00323 0.00763 -0.00005 0.00022 0.00000 112 2S 0.00763 0.01732 -0.00008 0.00036 0.00000 113 3PX 0.00005 0.00008 0.00001 0.00000 0.00000 114 3PY -0.00022 -0.00036 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 116 12 H 1S -0.01039 -0.02260 -0.00042 -0.00027 0.00000 117 2S -0.02260 -0.03516 -0.00088 -0.00021 0.00000 118 3PX -0.00020 -0.00061 -0.00001 -0.00001 0.00000 119 3PY 0.00046 0.00067 0.00003 0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 101 102 103 104 105 101 9 H 1S 0.22067 102 2S 0.17623 0.15845 103 3PX -0.00702 -0.00455 0.00035 104 3PY -0.00657 -0.00426 0.00021 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 106 10 H 1S -0.02238 -0.02379 -0.00006 0.00098 0.00000 107 2S -0.02379 -0.02513 -0.00044 0.00155 0.00000 108 3PX 0.00038 0.00029 -0.00001 0.00000 0.00000 109 3PY -0.00090 -0.00158 0.00004 -0.00009 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 111 11 H 1S -0.01039 -0.02261 0.00020 -0.00046 0.00000 112 2S -0.02260 -0.03516 0.00062 -0.00067 0.00000 113 3PX 0.00042 0.00088 -0.00001 0.00003 0.00000 114 3PY 0.00027 0.00021 -0.00001 0.00002 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 116 12 H 1S 0.00323 0.00763 0.00017 0.00016 0.00000 117 2S 0.00763 0.01732 0.00027 0.00025 0.00000 118 3PX -0.00017 -0.00027 0.00001 0.00000 0.00000 119 3PY -0.00016 -0.00025 0.00000 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 106 107 108 109 110 106 10 H 1S 0.22067 107 2S 0.17623 0.15846 108 3PX -0.00920 -0.00597 0.00051 109 3PY 0.00279 0.00181 -0.00012 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 111 11 H 1S -0.02238 -0.02379 0.00082 0.00054 0.00000 112 2S -0.02379 -0.02514 0.00112 0.00116 0.00000 113 3PX -0.00059 -0.00123 -0.00005 -0.00006 0.00000 114 3PY -0.00078 -0.00104 -0.00002 -0.00005 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 116 12 H 1S -0.01039 -0.02260 -0.00030 -0.00040 0.00000 117 2S -0.02260 -0.03515 -0.00027 -0.00087 0.00000 118 3PX 0.00044 0.00062 0.00002 0.00002 0.00000 119 3PY -0.00023 -0.00066 -0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 112 113 114 115 111 11 H 1S 0.22067 112 2S 0.17624 0.15847 113 3PX -0.00218 -0.00141 0.00014 114 3PY 0.00936 0.00607 -0.00009 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 116 12 H 1S -0.02238 -0.02379 0.00087 -0.00044 0.00000 117 2S -0.02379 -0.02514 0.00156 -0.00040 0.00000 118 3PX -0.00097 -0.00152 -0.00008 0.00000 0.00000 119 3PY 0.00012 0.00054 0.00004 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 116 117 118 119 120 116 12 H 1S 0.22066 117 2S 0.17623 0.15845 118 3PX 0.00702 0.00455 0.00035 119 3PY 0.00657 0.00426 0.00021 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05323 2 2S -0.01407 0.33000 3 2PX 0.00000 0.00000 0.41935 4 2PY 0.00000 0.00000 0.00000 0.42058 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 6 3S -0.03128 0.21265 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06890 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07101 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12645 10 4XX -0.00131 -0.00309 0.00000 0.00000 0.00000 11 4YY -0.00129 -0.00320 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01136 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00052 -0.00149 -0.00128 0.00000 17 2S -0.00052 0.01049 0.02208 0.01985 0.00000 18 2PX -0.00147 0.02263 0.01981 0.03484 0.00000 19 2PY -0.00131 0.01930 0.03410 0.01324 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02110 21 3S 0.00028 0.00750 0.02171 0.01225 0.00000 22 3PX -0.00078 0.00828 -0.00019 0.01545 0.00000 23 3PY -0.00040 0.01069 0.00988 -0.00078 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03170 25 4XX -0.00005 0.00053 -0.00138 0.00136 0.00000 26 4YY -0.00003 0.00034 0.00134 -0.00126 0.00000 27 4ZZ 0.00000 -0.00035 -0.00046 -0.00033 0.00000 28 4XY -0.00020 0.00227 0.00159 0.00105 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00034 -0.00003 0.00000 33 2PX 0.00000 -0.00037 -0.00096 -0.00010 0.00000 34 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00002 -0.00061 -0.00373 0.00029 0.00000 37 3PX 0.00005 -0.00239 -0.00501 0.00037 0.00000 38 3PY -0.00004 0.00036 0.00150 -0.00016 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 40 4XX 0.00000 0.00003 0.00015 0.00003 0.00000 41 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00008 -0.00002 0.00000 49 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00005 -0.00086 -0.00165 -0.00015 0.00000 52 3PX 0.00009 -0.00114 -0.00090 -0.00033 0.00000 53 3PY 0.00001 -0.00010 -0.00033 -0.00013 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00015 -0.00023 0.00000 63 2PX 0.00000 -0.00021 -0.00024 -0.00037 0.00000 64 2PY 0.00000 -0.00017 -0.00014 -0.00031 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00002 -0.00061 -0.00265 -0.00079 0.00000 67 3PX 0.00010 -0.00200 -0.00228 -0.00226 0.00000 68 3PY -0.00008 -0.00002 0.00028 0.00096 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 70 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00000 0.00002 0.00002 0.00006 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00003 0.00003 0.00011 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00052 -0.00015 -0.00263 0.00000 77 2S -0.00052 0.01050 0.00203 0.03991 0.00000 78 2PX -0.00014 0.00228 -0.00020 0.00692 0.00000 79 2PY -0.00264 0.03967 0.00659 0.08871 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02112 81 3S 0.00028 0.00750 0.00334 0.03063 0.00000 82 3PX -0.00013 0.00016 0.00479 0.00393 0.00000 83 3PY -0.00105 0.01880 0.00147 0.01416 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03173 85 4XX 0.00001 -0.00063 0.00006 -0.00171 0.00000 86 4YY -0.00025 0.00335 0.00089 0.00124 0.00000 87 4ZZ 0.00000 -0.00035 -0.00006 -0.00073 0.00000 88 4XY -0.00004 0.00042 0.00127 0.00096 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00195 91 7 H 1S -0.00208 0.03273 0.09082 0.00839 0.00000 92 2S -0.00175 0.01715 0.05859 0.00541 0.00000 93 3PX -0.00025 0.00287 0.00237 0.00064 0.00000 94 3PY -0.00002 0.00026 0.00064 0.00064 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 96 8 H 1S 0.00000 -0.00019 -0.00009 -0.00064 0.00000 97 2S 0.00022 -0.00305 -0.00107 -0.00907 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00004 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00039 0.00011 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00013 0.00010 0.00041 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 12 H 1S 0.00000 -0.00019 -0.00004 -0.00070 0.00000 117 2S 0.00022 -0.00305 -0.00065 -0.00949 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00008 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 7 8 9 10 6 3S 0.23357 7 3PX 0.00000 0.03839 8 3PY 0.00000 0.00000 0.04345 9 3PZ 0.00000 0.00000 0.00000 0.15253 10 4XX -0.00078 0.00000 0.00000 0.00000 0.00133 11 4YY -0.00311 0.00000 0.00000 0.00000 -0.00023 12 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00028 -0.00048 -0.00070 0.00000 -0.00005 17 2S 0.00749 0.01194 0.00703 0.00000 0.00064 18 2PX 0.01450 -0.00016 0.01553 0.00000 -0.00143 19 2PY 0.01947 0.00995 -0.00095 0.00000 0.00179 20 2PZ 0.00000 0.00000 0.00000 0.03170 0.00000 21 3S -0.00431 0.01269 0.00187 0.00000 0.00024 22 3PX 0.00283 -0.00110 0.00903 0.00000 -0.00059 23 3PY 0.01173 0.00409 -0.00067 0.00000 0.00043 24 3PZ 0.00000 0.00000 0.00000 0.05165 0.00000 25 4XX 0.00121 -0.00068 0.00050 0.00000 0.00009 26 4YY -0.00013 0.00030 -0.00064 0.00000 -0.00028 27 4ZZ -0.00055 -0.00038 -0.00017 0.00000 -0.00001 28 4XY 0.00092 0.00001 -0.00004 0.00000 -0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00076 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 31 3 C 1S -0.00002 -0.00003 0.00004 0.00000 0.00000 32 2S -0.00061 -0.00145 -0.00057 0.00000 0.00004 33 2PX -0.00280 -0.00128 -0.00181 0.00000 0.00024 34 2PY -0.00064 -0.00069 0.00048 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 36 3S 0.00041 -0.00507 -0.00044 0.00000 0.00039 37 3PX -0.00538 -0.00293 -0.00072 0.00000 0.00079 38 3PY -0.00013 0.00053 0.00061 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 40 4XX 0.00028 0.00050 0.00006 0.00000 0.00000 41 4YY -0.00010 -0.00014 0.00001 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 0.00001 0.00000 0.00000 43 4XY 0.00006 0.00008 -0.00008 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00009 0.00001 0.00000 0.00000 47 2S -0.00086 -0.00114 -0.00010 0.00000 0.00000 48 2PX -0.00165 -0.00090 -0.00033 0.00000 0.00000 49 2PY -0.00015 -0.00033 -0.00013 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 51 3S -0.00568 -0.00467 -0.00043 0.00000 0.00001 52 3PX -0.00467 -0.00087 -0.00040 0.00000 0.00011 53 3PY -0.00043 -0.00041 -0.00040 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00000 55 4XX 0.00001 0.00011 -0.00004 0.00000 0.00000 56 4YY 0.00002 -0.00003 0.00001 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.00001 -0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00002 -0.00008 0.00010 0.00000 0.00000 62 2S -0.00061 0.00011 -0.00214 0.00000 0.00001 63 2PX -0.00056 0.00084 -0.00190 0.00000 0.00004 64 2PY -0.00288 0.00065 -0.00289 0.00000 0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 66 3S 0.00041 -0.00223 -0.00328 0.00000 0.00010 67 3PX -0.00292 -0.00063 -0.00191 0.00000 0.00028 68 3PY -0.00259 0.00092 -0.00089 0.00000 -0.00006 69 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 70 4XX -0.00008 0.00007 -0.00015 0.00000 0.00000 71 4YY 0.00014 -0.00007 0.00035 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 0.00001 0.00000 0.00000 73 4XY 0.00018 0.00008 0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 C 1S 0.00028 0.00001 -0.00118 0.00000 0.00001 77 2S 0.00749 0.00178 0.01718 0.00000 -0.00061 78 2PX 0.00015 0.00526 0.00350 0.00000 0.00007 79 2PY 0.03382 0.00104 0.01455 0.00000 -0.00161 80 2PZ 0.00000 0.00000 0.00000 0.03172 0.00000 81 3S -0.00432 0.00293 0.01162 0.00000 -0.00182 82 3PX -0.00144 0.00738 0.00238 0.00000 -0.00017 83 3PY 0.01599 0.00019 0.00140 0.00000 -0.00158 84 3PZ 0.00000 0.00000 0.00000 0.05170 0.00000 85 4XX -0.00146 -0.00008 -0.00174 0.00000 0.00004 86 4YY 0.00321 0.00009 0.00072 0.00000 -0.00008 87 4ZZ -0.00055 -0.00007 -0.00048 0.00000 0.00001 88 4XY 0.00025 0.00039 0.00007 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00131 0.00000 91 7 H 1S 0.04013 0.03857 0.00356 0.00000 0.00362 92 2S 0.02749 0.03565 0.00329 0.00000 0.00412 93 3PX 0.00139 0.00007 0.00011 0.00000 0.00007 94 3PY 0.00013 0.00011 0.00032 0.00000 -0.00002 95 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 96 8 H 1S -0.00383 -0.00069 -0.00154 0.00000 -0.00002 97 2S -0.01259 -0.00191 -0.00791 0.00000 -0.00052 98 3PX 0.00004 -0.00001 0.00007 0.00000 0.00000 99 3PY -0.00005 0.00001 0.00009 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 101 9 H 1S 0.00009 0.00012 0.00011 0.00000 0.00000 102 2S 0.00124 0.00150 0.00106 0.00000 -0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 107 2S 0.00023 0.00025 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 11 H 1S 0.00009 -0.00003 0.00025 0.00000 0.00000 112 2S 0.00124 -0.00011 0.00268 0.00000 -0.00001 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 12 H 1S -0.00383 0.00015 -0.00239 0.00000 0.00000 117 2S -0.01259 -0.00006 -0.00977 0.00000 -0.00005 118 3PX -0.00002 0.00000 -0.00003 0.00000 0.00000 119 3PY 0.00001 0.00001 0.00018 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 11 12 13 14 15 11 4YY 0.00122 12 4ZZ 0.00011 0.00091 13 4XY 0.00000 0.00000 0.00122 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 16 2 C 1S -0.00003 0.00000 -0.00020 0.00000 0.00000 17 2S 0.00024 -0.00035 0.00226 0.00000 0.00000 18 2PX 0.00093 -0.00038 0.00155 0.00000 0.00000 19 2PY -0.00120 -0.00041 0.00108 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00111 0.00093 21 3S 0.00082 -0.00055 0.00094 0.00000 0.00000 22 3PX 0.00029 -0.00020 0.00001 0.00000 0.00000 23 3PY -0.00069 -0.00034 -0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00072 0.00067 25 4XX -0.00021 -0.00001 -0.00005 0.00000 0.00000 26 4YY 0.00007 0.00000 -0.00003 0.00000 0.00000 27 4ZZ -0.00001 0.00002 -0.00005 0.00000 0.00000 28 4XY -0.00003 -0.00005 0.00007 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 3S -0.00016 0.00001 0.00001 0.00000 0.00000 37 3PX -0.00024 0.00000 -0.00001 0.00000 0.00000 38 3PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00013 0.00006 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00002 0.00000 0.00000 0.00000 52 3PX -0.00003 0.00001 -0.00001 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00003 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S -0.00005 0.00001 0.00019 0.00000 0.00000 67 3PX -0.00011 0.00002 0.00015 0.00000 0.00000 68 3PY 0.00009 -0.00002 0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00022 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 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00025 0.00000 -0.00004 0.00000 0.00000 77 2S 0.00328 -0.00035 0.00047 0.00000 0.00000 78 2PX 0.00066 -0.00002 0.00127 0.00000 0.00000 79 2PY 0.00125 -0.00077 0.00108 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00012 0.00192 81 3S 0.00369 -0.00055 0.00012 0.00000 0.00000 82 3PX 0.00034 0.00001 0.00025 0.00000 0.00000 83 3PY 0.00052 -0.00056 0.00007 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00006 0.00133 85 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00006 -0.00008 0.00000 0.00000 87 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00005 -0.00001 -0.00018 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 7 H 1S -0.00133 -0.00072 0.00110 0.00000 0.00000 92 2S -0.00288 -0.00086 0.00026 0.00000 0.00000 93 3PX -0.00006 -0.00006 0.00002 0.00000 0.00000 94 3PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 -0.00005 -0.00001 96 8 H 1S 0.00012 0.00000 0.00001 0.00000 0.00000 97 2S 0.00102 0.00007 -0.00006 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 -0.00001 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 12 H 1S 0.00008 0.00000 0.00004 0.00000 0.00000 117 2S 0.00029 0.00007 0.00020 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 16 17 18 19 20 16 2 C 1S 2.05323 17 2S -0.01407 0.33000 18 2PX 0.00000 0.00000 0.42063 19 2PY 0.00000 0.00000 0.00000 0.41932 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 21 3S -0.03128 0.21265 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07108 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06881 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12645 25 4XX -0.00129 -0.00320 0.00000 0.00000 0.00000 26 4YY -0.00131 -0.00308 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01136 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00052 -0.00253 -0.00024 0.00000 32 2S -0.00052 0.01050 0.03856 0.00339 0.00000 33 2PX -0.00255 0.03825 0.08147 0.01051 0.00000 34 2PY -0.00023 0.00370 0.01092 -0.00088 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02112 36 3S 0.00028 0.00751 0.02910 0.00488 0.00000 37 3PX -0.00099 0.01839 0.01233 0.00265 0.00000 38 3PY -0.00018 0.00058 0.00575 0.00363 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03173 40 4XX -0.00023 0.00308 0.00068 0.00132 0.00000 41 4YY 0.00001 -0.00062 -0.00161 0.00006 0.00000 42 4ZZ 0.00000 -0.00035 -0.00070 -0.00009 0.00000 43 4XY -0.00006 0.00068 0.00145 0.00082 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00188 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00021 -0.00017 0.00000 48 2PX 0.00000 -0.00015 -0.00024 -0.00014 0.00000 49 2PY 0.00000 -0.00023 -0.00037 -0.00031 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S -0.00002 -0.00061 -0.00056 -0.00288 0.00000 52 3PX -0.00008 0.00011 0.00084 0.00065 0.00000 53 3PY 0.00010 -0.00214 -0.00190 -0.00289 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 55 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00003 0.00010 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 64 2PY 0.00000 -0.00003 -0.00001 -0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00005 -0.00086 -0.00009 -0.00171 0.00000 67 3PX 0.00001 -0.00006 -0.00022 -0.00021 0.00000 68 3PY 0.00010 -0.00118 -0.00021 -0.00106 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00005 -0.00033 0.00000 78 2PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 79 2PY 0.00000 -0.00036 -0.00014 -0.00089 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00002 -0.00061 0.00029 -0.00373 0.00000 82 3PX -0.00005 0.00042 -0.00017 0.00173 0.00000 83 3PY 0.00006 -0.00244 0.00031 -0.00517 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00002 0.00003 0.00012 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00000 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 91 7 H 1S 0.00000 -0.00019 -0.00067 -0.00006 0.00000 92 2S 0.00022 -0.00305 -0.00945 -0.00069 0.00000 93 3PX 0.00000 0.00000 0.00005 0.00001 0.00000 94 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 8 H 1S -0.00208 0.03273 0.00510 0.09411 0.00000 97 2S -0.00175 0.01714 0.00329 0.06071 0.00000 98 3PX -0.00001 0.00016 0.00080 0.00040 0.00000 99 3PY -0.00026 0.00297 0.00040 0.00268 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 101 9 H 1S 0.00000 -0.00019 -0.00071 -0.00002 0.00000 102 2S 0.00022 -0.00305 -0.00979 -0.00036 0.00000 103 3PX 0.00000 0.00001 0.00008 0.00000 0.00000 104 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00013 0.00038 0.00013 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00013 0.00014 0.00036 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 21 22 23 24 25 21 3S 0.23356 22 3PX 0.00000 0.04363 23 3PY 0.00000 0.00000 0.03818 24 3PZ 0.00000 0.00000 0.00000 0.15252 25 4XX -0.00320 0.00000 0.00000 0.00000 0.00124 26 4YY -0.00068 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00011 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00028 -0.00116 -0.00002 0.00000 -0.00023 32 2S 0.00750 0.01634 0.00262 0.00000 0.00300 33 2PX 0.03311 0.01277 0.00214 0.00000 0.00069 34 2PY 0.00086 0.00525 0.00419 0.00000 0.00104 35 2PZ 0.00000 0.00000 0.00000 0.03172 0.00000 36 3S -0.00431 0.01057 0.00398 0.00000 0.00351 37 3PX 0.01607 0.00086 0.00066 0.00000 0.00032 38 3PY -0.00152 0.00341 0.00640 0.00000 0.00048 39 3PZ 0.00000 0.00000 0.00000 0.05170 0.00000 40 4XX 0.00290 0.00056 0.00018 0.00000 0.00002 41 4YY -0.00127 -0.00156 -0.00015 0.00000 -0.00007 42 4ZZ -0.00055 -0.00045 -0.00010 0.00000 -0.00005 43 4XY 0.00036 0.00010 0.00031 0.00000 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00126 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 46 4 C 1S -0.00002 0.00010 -0.00008 0.00000 0.00000 47 2S -0.00061 -0.00200 -0.00002 0.00000 0.00000 48 2PX -0.00266 -0.00228 0.00028 0.00000 0.00000 49 2PY -0.00079 -0.00226 0.00096 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 51 3S 0.00041 -0.00292 -0.00259 0.00000 -0.00008 52 3PX -0.00222 -0.00063 0.00092 0.00000 0.00007 53 3PY -0.00328 -0.00191 -0.00089 0.00000 -0.00015 54 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 55 4XX 0.00010 0.00028 -0.00006 0.00000 0.00000 56 4YY -0.00005 -0.00011 0.00009 0.00000 0.00000 57 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00019 0.00015 0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00022 0.00000 61 5 C 1S 0.00005 0.00001 0.00010 0.00000 0.00000 62 2S -0.00086 -0.00006 -0.00118 0.00000 0.00000 63 2PX -0.00009 -0.00022 -0.00021 0.00000 0.00000 64 2PY -0.00171 -0.00021 -0.00106 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 66 3S -0.00568 -0.00026 -0.00484 0.00000 0.00002 67 3PX -0.00026 -0.00053 -0.00026 0.00000 0.00001 68 3PY -0.00484 -0.00025 -0.00104 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00000 70 4XX 0.00002 0.00001 -0.00002 0.00000 0.00000 71 4YY 0.00001 -0.00002 0.00011 0.00000 0.00000 72 4ZZ 0.00002 0.00000 0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00003 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 C 1S -0.00002 0.00005 -0.00004 0.00000 0.00000 77 2S -0.00061 -0.00076 -0.00126 0.00000 0.00000 78 2PX -0.00087 0.00043 -0.00081 0.00000 0.00000 79 2PY -0.00257 -0.00223 -0.00069 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 81 3S 0.00042 -0.00066 -0.00485 0.00000 -0.00016 82 3PX -0.00027 0.00054 0.00063 0.00000 0.00001 83 3PY -0.00523 -0.00094 -0.00274 0.00000 -0.00025 84 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 85 4XX -0.00009 0.00002 -0.00012 0.00000 0.00000 86 4YY 0.00024 0.00007 0.00043 0.00000 0.00000 87 4ZZ 0.00001 0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00009 -0.00006 0.00010 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 91 7 H 1S -0.00383 -0.00170 -0.00054 0.00000 0.00013 92 2S -0.01259 -0.00841 -0.00141 0.00000 0.00101 93 3PX -0.00005 0.00011 0.00001 0.00000 0.00000 94 3PY 0.00003 0.00006 -0.00001 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 96 8 H 1S 0.04013 0.00217 0.03996 0.00000 -0.00132 97 2S 0.02750 0.00200 0.03694 0.00000 -0.00311 98 3PX 0.00008 0.00036 0.00007 0.00000 0.00000 99 3PY 0.00144 0.00007 0.00010 0.00000 -0.00005 100 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 101 9 H 1S -0.00383 -0.00237 0.00013 0.00000 0.00009 102 2S -0.01259 -0.00988 0.00006 0.00000 0.00042 103 3PX 0.00000 0.00019 0.00001 0.00000 0.00001 104 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 10 H 1S 0.00009 0.00024 -0.00002 0.00000 0.00000 107 2S 0.00124 0.00256 0.00001 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 11 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 112 2S 0.00023 0.00001 0.00026 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 12 H 1S 0.00009 0.00013 0.00010 0.00000 0.00000 117 2S 0.00124 0.00127 0.00129 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 26 27 28 29 30 26 4YY 0.00136 27 4ZZ 0.00008 0.00091 28 4XY 0.00000 0.00000 0.00119 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 31 3 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 32 2S -0.00059 -0.00035 0.00073 0.00000 0.00000 33 2PX -0.00148 -0.00075 0.00159 0.00000 0.00000 34 2PY 0.00007 -0.00005 0.00082 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00185 0.00019 36 3S -0.00173 -0.00055 0.00021 0.00000 0.00000 37 3PX -0.00136 -0.00055 0.00010 0.00000 0.00000 38 3PY -0.00025 0.00000 0.00016 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00129 0.00010 40 4XX -0.00010 -0.00005 -0.00011 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 43 4XY -0.00001 -0.00001 -0.00011 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00002 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00006 0.00000 0.00011 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 3S 0.00014 0.00001 0.00018 0.00000 0.00000 52 3PX -0.00007 -0.00002 0.00008 0.00000 0.00000 53 3PY 0.00035 0.00001 0.00016 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00021 -0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00002 0.00000 0.00000 0.00000 67 3PX -0.00002 0.00000 -0.00003 0.00000 0.00000 68 3PY 0.00011 0.00001 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00004 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00023 0.00000 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 81 3S 0.00037 0.00001 0.00003 0.00000 0.00000 82 3PX -0.00009 -0.00001 -0.00003 0.00000 0.00000 83 3PY 0.00078 0.00001 0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00008 0.00011 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 92 2S -0.00048 0.00007 -0.00009 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00402 -0.00072 0.00069 0.00000 0.00000 97 2S 0.00445 -0.00086 0.00017 0.00000 0.00000 98 3PX -0.00001 0.00000 -0.00006 0.00000 0.00000 99 3PY 0.00007 -0.00006 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 101 9 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 102 2S -0.00011 0.00007 0.00014 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 -0.00001 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 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 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 31 32 33 34 35 31 3 C 1S 2.05323 32 2S -0.01407 0.32998 33 2PX 0.00000 0.00000 0.41994 34 2PY 0.00000 0.00000 0.00000 0.42000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32563 36 3S -0.03129 0.21268 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06986 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.12647 40 4XX -0.00130 -0.00314 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00315 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01136 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00052 -0.00014 -0.00263 0.00000 47 2S -0.00052 0.01049 0.00228 0.03964 0.00000 48 2PX -0.00015 0.00203 -0.00020 0.00659 0.00000 49 2PY -0.00262 0.03989 0.00691 0.08869 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02109 51 3S 0.00028 0.00749 0.00015 0.03382 0.00000 52 3PX 0.00001 0.00178 0.00526 0.00104 0.00000 53 3PY -0.00118 0.01718 0.00351 0.01456 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03169 55 4XX 0.00001 -0.00061 0.00007 -0.00161 0.00000 56 4YY -0.00025 0.00328 0.00066 0.00125 0.00000 57 4ZZ 0.00000 -0.00035 -0.00002 -0.00077 0.00000 58 4XY -0.00004 0.00047 0.00127 0.00108 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00001 -0.00036 0.00000 63 2PX 0.00000 -0.00005 0.00000 -0.00014 0.00000 64 2PY 0.00000 -0.00033 -0.00002 -0.00089 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00002 -0.00061 -0.00087 -0.00257 0.00000 67 3PX 0.00005 -0.00076 0.00043 -0.00223 0.00000 68 3PY -0.00004 -0.00127 -0.00081 -0.00069 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00004 -0.00001 0.00023 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 78 2PX 0.00000 -0.00002 0.00001 -0.00007 0.00000 79 2PY 0.00000 -0.00001 -0.00007 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00086 -0.00096 -0.00084 0.00000 82 3PX 0.00005 -0.00066 0.00019 -0.00107 0.00000 83 3PY 0.00005 -0.00058 -0.00107 0.00025 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00051 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 -0.00019 -0.00039 -0.00034 0.00000 97 2S 0.00022 -0.00305 -0.00511 -0.00503 0.00000 98 3PX 0.00000 0.00001 0.00004 0.00002 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 9 H 1S -0.00208 0.03273 0.05290 0.04631 0.00000 102 2S -0.00175 0.01715 0.03412 0.02987 0.00000 103 3PX -0.00015 0.00167 0.00016 0.00205 0.00000 104 3PY -0.00013 0.00146 0.00205 0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 106 10 H 1S 0.00000 -0.00019 -0.00029 -0.00044 0.00000 107 2S 0.00022 -0.00305 -0.00436 -0.00579 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00002 0.00005 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00013 -0.00001 0.00052 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.23363 37 3PX 0.00000 0.04072 38 3PY 0.00000 0.00000 0.04113 39 3PZ 0.00000 0.00000 0.00000 0.15257 40 4XX -0.00185 0.00000 0.00000 0.00000 0.00116 41 4YY -0.00204 0.00000 0.00000 0.00000 -0.00019 42 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00028 -0.00013 -0.00105 0.00000 0.00001 47 2S 0.00750 0.00016 0.01881 0.00000 -0.00063 48 2PX 0.00334 0.00479 0.00147 0.00000 0.00006 49 2PY 0.03062 0.00394 0.01418 0.00000 -0.00171 50 2PZ 0.00000 0.00000 0.00000 0.03170 0.00000 51 3S -0.00431 -0.00144 0.01600 0.00000 -0.00146 52 3PX 0.00293 0.00738 0.00019 0.00000 -0.00008 53 3PY 0.01163 0.00238 0.00140 0.00000 -0.00174 54 3PZ 0.00000 0.00000 0.00000 0.05166 0.00000 55 4XX -0.00181 -0.00017 -0.00158 0.00000 0.00004 56 4YY 0.00369 0.00034 0.00052 0.00000 -0.00006 57 4ZZ -0.00055 0.00001 -0.00056 0.00000 0.00001 58 4XY 0.00012 0.00025 0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00133 0.00000 61 5 C 1S -0.00002 -0.00005 0.00006 0.00000 0.00000 62 2S -0.00061 0.00042 -0.00244 0.00000 0.00000 63 2PX 0.00029 -0.00017 0.00031 0.00000 0.00000 64 2PY -0.00373 0.00173 -0.00517 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 66 3S 0.00042 -0.00027 -0.00524 0.00000 -0.00009 67 3PX -0.00066 0.00054 -0.00094 0.00000 0.00002 68 3PY -0.00485 0.00063 -0.00275 0.00000 -0.00012 69 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 70 4XX -0.00016 0.00001 -0.00025 0.00000 0.00000 71 4YY 0.00037 -0.00009 0.00078 0.00000 0.00000 72 4ZZ 0.00001 -0.00001 0.00001 0.00000 0.00000 73 4XY 0.00003 -0.00003 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 76 6 C 1S 0.00005 0.00005 0.00005 0.00000 0.00000 77 2S -0.00086 -0.00066 -0.00058 0.00000 0.00000 78 2PX -0.00096 0.00019 -0.00107 0.00000 0.00000 79 2PY -0.00084 -0.00107 0.00025 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00159 0.00000 81 3S -0.00568 -0.00272 -0.00238 0.00000 0.00002 82 3PX -0.00272 0.00024 -0.00131 0.00000 0.00010 83 3PY -0.00238 -0.00130 0.00028 0.00000 -0.00010 84 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00000 85 4XX 0.00002 0.00010 -0.00010 0.00000 0.00000 86 4YY 0.00002 -0.00009 0.00009 0.00000 0.00000 87 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 88 4XY -0.00001 0.00001 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00009 0.00024 -0.00001 0.00000 0.00000 92 2S 0.00124 0.00268 -0.00012 0.00000 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00383 -0.00181 -0.00043 0.00000 -0.00002 97 2S -0.01259 -0.00626 -0.00357 0.00000 -0.00052 98 3PX 0.00005 0.00007 0.00009 0.00000 0.00000 99 3PY -0.00006 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 101 9 H 1S 0.04013 0.02246 0.01966 0.00000 0.00012 102 2S 0.02750 0.02076 0.01818 0.00000 0.00061 103 3PX 0.00081 -0.00005 0.00034 0.00000 0.00001 104 3PY 0.00071 0.00034 -0.00003 0.00000 -0.00007 105 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 106 10 H 1S -0.00383 -0.00029 -0.00194 0.00000 0.00003 107 2S -0.01260 -0.00294 -0.00689 0.00000 0.00055 108 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00004 0.00008 0.00009 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 111 11 H 1S 0.00009 -0.00002 0.00025 0.00000 0.00000 112 2S 0.00124 -0.00022 0.00278 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 12 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 117 2S 0.00023 0.00015 0.00013 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 41 42 43 44 45 41 4YY 0.00115 42 4ZZ 0.00010 0.00091 43 4XY 0.00000 0.00000 0.00139 44 4XZ 0.00000 0.00000 0.00000 0.00048 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 46 4 C 1S -0.00025 0.00000 -0.00004 0.00000 0.00000 47 2S 0.00335 -0.00035 0.00042 0.00000 0.00000 48 2PX 0.00089 -0.00006 0.00127 0.00000 0.00000 49 2PY 0.00124 -0.00073 0.00096 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00009 0.00195 51 3S 0.00321 -0.00055 0.00025 0.00000 0.00000 52 3PX 0.00009 -0.00007 0.00039 0.00000 0.00000 53 3PY 0.00072 -0.00048 0.00007 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00008 0.00131 55 4XX -0.00008 0.00001 -0.00001 0.00000 0.00000 56 4YY -0.00002 -0.00006 -0.00005 0.00000 0.00000 57 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 58 4XY -0.00008 -0.00001 -0.00018 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00012 0.00000 0.00006 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S 0.00024 0.00001 0.00009 0.00000 0.00000 67 3PX 0.00007 0.00001 -0.00006 0.00000 0.00000 68 3PY 0.00043 -0.00001 0.00010 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00024 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00009 0.00001 0.00001 0.00000 0.00000 83 3PY 0.00009 0.00001 0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00004 0.00000 0.00009 0.00000 0.00000 97 2S 0.00065 0.00007 0.00031 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00027 -0.00072 0.00354 0.00000 0.00000 102 2S 0.00005 -0.00086 0.00085 0.00000 0.00000 103 3PX -0.00008 -0.00003 0.00005 0.00000 0.00000 104 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 106 10 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 107 2S -0.00046 0.00007 0.00035 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 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05323 47 2S -0.01407 0.33000 48 2PX 0.00000 0.00000 0.41937 49 2PY 0.00000 0.00000 0.00000 0.42056 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 51 3S -0.03128 0.21265 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.06889 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07102 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12645 55 4XX -0.00131 -0.00308 0.00000 0.00000 0.00000 56 4YY -0.00129 -0.00320 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01136 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00052 -0.00149 -0.00128 0.00000 62 2S -0.00052 0.01050 0.02209 0.01986 0.00000 63 2PX -0.00147 0.02264 0.01981 0.03486 0.00000 64 2PY -0.00131 0.01931 0.03412 0.01324 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02112 66 3S 0.00028 0.00751 0.02171 0.01225 0.00000 67 3PX -0.00078 0.00829 -0.00019 0.01544 0.00000 68 3PY -0.00040 0.01068 0.00987 -0.00078 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03173 70 4XX -0.00005 0.00053 -0.00138 0.00136 0.00000 71 4YY -0.00003 0.00034 0.00134 -0.00126 0.00000 72 4ZZ 0.00000 -0.00035 -0.00046 -0.00033 0.00000 73 4XY -0.00020 0.00227 0.00159 0.00105 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00098 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00034 -0.00003 0.00000 78 2PX 0.00000 -0.00037 -0.00096 -0.00010 0.00000 79 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S -0.00002 -0.00061 -0.00373 0.00029 0.00000 82 3PX 0.00005 -0.00239 -0.00501 0.00037 0.00000 83 3PY -0.00004 0.00036 0.00150 -0.00016 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 85 4XX 0.00000 0.00003 0.00015 0.00003 0.00000 86 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00013 0.00010 0.00040 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00019 -0.00004 -0.00070 0.00000 102 2S 0.00022 -0.00305 -0.00065 -0.00949 0.00000 103 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00008 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 10 H 1S -0.00208 0.03273 0.09083 0.00838 0.00000 107 2S -0.00175 0.01715 0.05860 0.00540 0.00000 108 3PX -0.00025 0.00287 0.00238 0.00064 0.00000 109 3PY -0.00002 0.00026 0.00064 0.00064 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 111 11 H 1S 0.00000 -0.00019 -0.00009 -0.00064 0.00000 112 2S 0.00022 -0.00305 -0.00107 -0.00907 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00004 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00013 0.00039 0.00011 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 51 52 53 54 55 51 3S 0.23357 52 3PX 0.00000 0.03838 53 3PY 0.00000 0.00000 0.04346 54 3PZ 0.00000 0.00000 0.00000 0.15253 55 4XX -0.00078 0.00000 0.00000 0.00000 0.00133 56 4YY -0.00311 0.00000 0.00000 0.00000 -0.00023 57 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00028 -0.00047 -0.00070 0.00000 -0.00005 62 2S 0.00750 0.01194 0.00703 0.00000 0.00064 63 2PX 0.01450 -0.00016 0.01552 0.00000 -0.00143 64 2PY 0.01947 0.00995 -0.00095 0.00000 0.00179 65 2PZ 0.00000 0.00000 0.00000 0.03173 0.00000 66 3S -0.00431 0.01268 0.00187 0.00000 0.00024 67 3PX 0.00283 -0.00110 0.00902 0.00000 -0.00059 68 3PY 0.01172 0.00408 -0.00066 0.00000 0.00043 69 3PZ 0.00000 0.00000 0.00000 0.05169 0.00000 70 4XX 0.00120 -0.00068 0.00050 0.00000 0.00009 71 4YY -0.00013 0.00030 -0.00064 0.00000 -0.00028 72 4ZZ -0.00055 -0.00038 -0.00017 0.00000 -0.00001 73 4XY 0.00092 0.00001 -0.00004 0.00000 -0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 76 6 C 1S -0.00002 -0.00003 0.00004 0.00000 0.00000 77 2S -0.00061 -0.00145 -0.00057 0.00000 0.00004 78 2PX -0.00280 -0.00128 -0.00181 0.00000 0.00024 79 2PY -0.00064 -0.00069 0.00048 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 81 3S 0.00041 -0.00507 -0.00044 0.00000 0.00039 82 3PX -0.00538 -0.00293 -0.00072 0.00000 0.00079 83 3PY -0.00013 0.00053 0.00061 0.00000 -0.00008 84 3PZ 0.00000 0.00000 0.00000 -0.00449 0.00000 85 4XX 0.00028 0.00050 0.00006 0.00000 0.00000 86 4YY -0.00010 -0.00014 0.00001 0.00000 0.00000 87 4ZZ 0.00001 -0.00001 0.00001 0.00000 0.00000 88 4XY 0.00006 0.00008 -0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 92 2S 0.00023 0.00025 0.00002 0.00000 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00009 -0.00003 0.00025 0.00000 0.00000 97 2S 0.00124 -0.00011 0.00268 0.00000 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00383 0.00015 -0.00239 0.00000 0.00000 102 2S -0.01259 -0.00006 -0.00977 0.00000 -0.00005 103 3PX -0.00002 0.00000 -0.00003 0.00000 0.00000 104 3PY 0.00001 0.00001 0.00018 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 106 10 H 1S 0.04013 0.03857 0.00356 0.00000 0.00362 107 2S 0.02749 0.03565 0.00329 0.00000 0.00413 108 3PX 0.00139 0.00007 0.00011 0.00000 0.00007 109 3PY 0.00013 0.00011 0.00032 0.00000 -0.00002 110 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 111 11 H 1S -0.00383 -0.00069 -0.00155 0.00000 -0.00002 112 2S -0.01259 -0.00191 -0.00792 0.00000 -0.00052 113 3PX 0.00004 -0.00001 0.00007 0.00000 0.00000 114 3PY -0.00005 0.00001 0.00009 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.00009 0.00012 0.00011 0.00000 0.00000 117 2S 0.00124 0.00150 0.00106 0.00000 -0.00003 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 56 57 58 59 60 56 4YY 0.00122 57 4ZZ 0.00011 0.00091 58 4XY 0.00000 0.00000 0.00122 59 4XZ 0.00000 0.00000 0.00000 0.00033 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 61 5 C 1S -0.00003 0.00000 -0.00020 0.00000 0.00000 62 2S 0.00024 -0.00035 0.00226 0.00000 0.00000 63 2PX 0.00093 -0.00038 0.00155 0.00000 0.00000 64 2PY -0.00120 -0.00041 0.00108 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00111 0.00093 66 3S 0.00082 -0.00055 0.00094 0.00000 0.00000 67 3PX 0.00030 -0.00020 0.00001 0.00000 0.00000 68 3PY -0.00069 -0.00034 -0.00002 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00072 0.00067 70 4XX -0.00021 -0.00001 -0.00005 0.00000 0.00000 71 4YY 0.00007 0.00000 -0.00003 0.00000 0.00000 72 4ZZ -0.00001 0.00002 -0.00005 0.00000 0.00000 73 4XY -0.00003 -0.00005 0.00007 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX -0.00002 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 81 3S -0.00016 0.00001 0.00001 0.00000 0.00000 82 3PX -0.00024 0.00000 -0.00001 0.00000 0.00000 83 3PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00013 0.00006 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00008 0.00000 0.00004 0.00000 0.00000 102 2S 0.00029 0.00007 0.00020 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00133 -0.00072 0.00110 0.00000 0.00000 107 2S -0.00288 -0.00086 0.00026 0.00000 0.00000 108 3PX -0.00006 -0.00006 0.00002 0.00000 0.00000 109 3PY 0.00000 -0.00001 -0.00005 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 111 11 H 1S 0.00012 0.00000 0.00001 0.00000 0.00000 112 2S 0.00103 0.00007 -0.00006 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 12 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 61 62 63 64 65 61 5 C 1S 2.05323 62 2S -0.01407 0.33000 63 2PX 0.00000 0.00000 0.42061 64 2PY 0.00000 0.00000 0.00000 0.41933 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32564 66 3S -0.03128 0.21265 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07108 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06880 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12645 70 4XX -0.00129 -0.00320 0.00000 0.00000 0.00000 71 4YY -0.00131 -0.00308 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01136 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00052 -0.00253 -0.00024 0.00000 77 2S -0.00052 0.01049 0.03853 0.00339 0.00000 78 2PX -0.00254 0.03823 0.08145 0.01051 0.00000 79 2PY -0.00023 0.00370 0.01092 -0.00088 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02109 81 3S 0.00028 0.00750 0.02909 0.00488 0.00000 82 3PX -0.00099 0.01839 0.01234 0.00265 0.00000 83 3PY -0.00018 0.00058 0.00575 0.00363 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03170 85 4XX -0.00023 0.00308 0.00068 0.00132 0.00000 86 4YY 0.00001 -0.00062 -0.00161 0.00006 0.00000 87 4ZZ 0.00000 -0.00035 -0.00070 -0.00009 0.00000 88 4XY -0.00006 0.00068 0.00145 0.00082 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00188 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00038 0.00013 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00014 0.00036 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00019 -0.00067 -0.00006 0.00000 107 2S 0.00022 -0.00305 -0.00945 -0.00069 0.00000 108 3PX 0.00000 0.00000 0.00005 0.00001 0.00000 109 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 11 H 1S -0.00208 0.03273 0.00509 0.09412 0.00000 112 2S -0.00175 0.01714 0.00329 0.06072 0.00000 113 3PX -0.00001 0.00016 0.00080 0.00040 0.00000 114 3PY -0.00026 0.00297 0.00040 0.00268 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 116 12 H 1S 0.00000 -0.00019 -0.00071 -0.00002 0.00000 117 2S 0.00022 -0.00305 -0.00979 -0.00036 0.00000 118 3PX 0.00000 0.00001 0.00008 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 67 68 69 70 66 3S 0.23356 67 3PX 0.00000 0.04364 68 3PY 0.00000 0.00000 0.03817 69 3PZ 0.00000 0.00000 0.00000 0.15252 70 4XX -0.00321 0.00000 0.00000 0.00000 0.00124 71 4YY -0.00068 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00011 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00028 -0.00116 -0.00002 0.00000 -0.00023 77 2S 0.00749 0.01634 0.00262 0.00000 0.00300 78 2PX 0.03311 0.01278 0.00214 0.00000 0.00069 79 2PY 0.00086 0.00525 0.00419 0.00000 0.00104 80 2PZ 0.00000 0.00000 0.00000 0.03170 0.00000 81 3S -0.00431 0.01058 0.00398 0.00000 0.00351 82 3PX 0.01609 0.00087 0.00066 0.00000 0.00032 83 3PY -0.00152 0.00341 0.00640 0.00000 0.00048 84 3PZ 0.00000 0.00000 0.00000 0.05166 0.00000 85 4XX 0.00290 0.00056 0.00018 0.00000 0.00002 86 4YY -0.00127 -0.00156 -0.00015 0.00000 -0.00007 87 4ZZ -0.00055 -0.00045 -0.00010 0.00000 -0.00005 88 4XY 0.00036 0.00010 0.00031 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00126 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 91 7 H 1S 0.00009 0.00024 -0.00002 0.00000 0.00000 92 2S 0.00124 0.00256 0.00001 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000 97 2S 0.00023 0.00001 0.00026 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00009 0.00013 0.00010 0.00000 0.00000 102 2S 0.00124 0.00127 0.00129 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00383 -0.00170 -0.00054 0.00000 0.00013 107 2S -0.01259 -0.00842 -0.00141 0.00000 0.00101 108 3PX -0.00005 0.00011 0.00001 0.00000 0.00000 109 3PY 0.00003 0.00006 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 111 11 H 1S 0.04013 0.00216 0.03996 0.00000 -0.00132 112 2S 0.02750 0.00200 0.03694 0.00000 -0.00311 113 3PX 0.00008 0.00036 0.00007 0.00000 0.00000 114 3PY 0.00144 0.00007 0.00010 0.00000 -0.00005 115 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 116 12 H 1S -0.00383 -0.00237 0.00013 0.00000 0.00009 117 2S -0.01259 -0.00988 0.00006 0.00000 0.00042 118 3PX 0.00000 0.00019 0.00001 0.00000 0.00001 119 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 71 72 73 74 75 71 4YY 0.00136 72 4ZZ 0.00008 0.00091 73 4XY 0.00000 0.00000 0.00119 74 4XZ 0.00000 0.00000 0.00000 0.00067 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 76 6 C 1S 0.00001 0.00000 -0.00006 0.00000 0.00000 77 2S -0.00059 -0.00035 0.00073 0.00000 0.00000 78 2PX -0.00148 -0.00075 0.00159 0.00000 0.00000 79 2PY 0.00007 -0.00005 0.00081 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00185 0.00019 81 3S -0.00173 -0.00055 0.00021 0.00000 0.00000 82 3PX -0.00136 -0.00055 0.00010 0.00000 0.00000 83 3PY -0.00025 0.00000 0.00016 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00129 0.00010 85 4XX -0.00010 -0.00005 -0.00011 0.00000 0.00000 86 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00001 -0.00001 -0.00011 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 107 2S -0.00048 0.00007 -0.00009 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 11 H 1S 0.00402 -0.00072 0.00069 0.00000 0.00000 112 2S 0.00445 -0.00086 0.00017 0.00000 0.00000 113 3PX -0.00001 0.00000 -0.00006 0.00000 0.00000 114 3PY 0.00007 -0.00006 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 116 12 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 117 2S -0.00011 0.00007 0.00014 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 76 77 78 79 80 76 6 C 1S 2.05323 77 2S -0.01407 0.32998 78 2PX 0.00000 0.00000 0.41990 79 2PY 0.00000 0.00000 0.00000 0.42003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32563 81 3S -0.03129 0.21268 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.06989 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07003 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12647 85 4XX -0.00130 -0.00314 0.00000 0.00000 0.00000 86 4YY -0.00130 -0.00315 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01136 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00019 -0.00029 -0.00044 0.00000 92 2S 0.00022 -0.00305 -0.00436 -0.00579 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00002 0.00005 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00013 -0.00001 0.00052 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00013 0.00051 -0.00001 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 11 H 1S 0.00000 -0.00019 -0.00039 -0.00034 0.00000 112 2S 0.00022 -0.00305 -0.00511 -0.00503 0.00000 113 3PX 0.00000 0.00001 0.00004 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S -0.00208 0.03273 0.05288 0.04633 0.00000 117 2S -0.00175 0.01715 0.03411 0.02988 0.00000 118 3PX -0.00015 0.00167 0.00016 0.00205 0.00000 119 3PY -0.00013 0.00146 0.00205 0.00003 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00120 81 82 83 84 85 81 3S 0.23363 82 3PX 0.00000 0.04073 83 3PY 0.00000 0.00000 0.04111 84 3PZ 0.00000 0.00000 0.00000 0.15257 85 4XX -0.00185 0.00000 0.00000 0.00000 0.00116 86 4YY -0.00204 0.00000 0.00000 0.00000 -0.00019 87 4ZZ -0.00719 0.00000 0.00000 0.00000 0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00383 -0.00029 -0.00194 0.00000 0.00003 92 2S -0.01259 -0.00295 -0.00689 0.00000 0.00055 93 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00004 0.00008 0.00009 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 96 8 H 1S 0.00009 -0.00002 0.00025 0.00000 0.00000 97 2S 0.00124 -0.00022 0.00278 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2S 0.00023 0.00015 0.00013 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00009 0.00024 -0.00001 0.00000 0.00000 107 2S 0.00124 0.00268 -0.00012 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 11 H 1S -0.00383 -0.00181 -0.00043 0.00000 -0.00002 112 2S -0.01259 -0.00626 -0.00357 0.00000 -0.00052 113 3PX 0.00005 0.00007 0.00009 0.00000 0.00000 114 3PY -0.00006 0.00000 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 116 12 H 1S 0.04013 0.02246 0.01967 0.00000 0.00012 117 2S 0.02750 0.02076 0.01818 0.00000 0.00061 118 3PX 0.00081 -0.00005 0.00034 0.00000 0.00001 119 3PY 0.00071 0.00034 -0.00003 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 86 87 88 89 90 86 4YY 0.00115 87 4ZZ 0.00010 0.00091 88 4XY 0.00000 0.00000 0.00139 89 4XZ 0.00000 0.00000 0.00000 0.00048 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 91 7 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 92 2S -0.00046 0.00007 0.00035 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00004 0.00000 0.00009 0.00000 0.00000 112 2S 0.00065 0.00007 0.00031 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 12 H 1S -0.00027 -0.00072 0.00354 0.00000 0.00000 117 2S 0.00005 -0.00086 0.00085 0.00000 0.00000 118 3PX -0.00008 -0.00003 0.00005 0.00000 0.00000 119 3PY 0.00001 -0.00003 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 91 92 93 94 95 91 7 H 1S 0.22067 92 2S 0.11601 0.15847 93 3PX 0.00000 0.00000 0.00051 94 3PY 0.00000 0.00000 0.00000 0.00016 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 96 8 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 97 2S -0.00088 -0.00426 -0.00003 -0.00002 0.00000 98 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00017 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 12 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 117 2S -0.00088 -0.00426 0.00000 -0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.22067 97 2S 0.11601 0.15847 98 3PX 0.00000 0.00000 0.00014 99 3PY 0.00000 0.00000 0.00000 0.00052 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 101 9 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 102 2S -0.00088 -0.00426 -0.00005 0.00000 0.00000 103 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00017 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 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00017 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 101 102 103 104 105 101 9 H 1S 0.22067 102 2S 0.11601 0.15845 103 3PX 0.00000 0.00000 0.00035 104 3PY 0.00000 0.00000 0.00000 0.00032 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 106 10 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 107 2S -0.00088 -0.00426 0.00000 -0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00017 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 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 106 107 108 109 110 106 10 H 1S 0.22067 107 2S 0.11601 0.15846 108 3PX 0.00000 0.00000 0.00051 109 3PY 0.00000 0.00000 0.00000 0.00016 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 111 11 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 112 2S -0.00088 -0.00426 -0.00003 -0.00002 0.00000 113 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00017 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 111 112 113 114 115 111 11 H 1S 0.22067 112 2S 0.11601 0.15847 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00052 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 116 12 H 1S -0.00001 -0.00088 0.00000 0.00000 0.00000 117 2S -0.00088 -0.00426 -0.00005 0.00000 0.00000 118 3PX 0.00000 -0.00005 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 116 117 118 119 120 116 12 H 1S 0.22066 117 2S 0.11601 0.15845 118 3PX 0.00000 0.00000 0.00035 119 3PY 0.00000 0.00000 0.00000 0.00032 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.71181 3 2PX 0.74991 4 2PY 0.76013 5 2PZ 0.55951 6 3S 0.51870 7 3PX 0.21701 8 3PY 0.16657 9 3PZ 0.42961 10 4XX 0.00006 11 4YY -0.00022 12 4ZZ -0.02435 13 4XY 0.01179 14 4XZ 0.00246 15 4YZ 0.00572 16 2 C 1S 1.99193 17 2S 0.71182 18 2PX 0.76054 19 2PY 0.74951 20 2PZ 0.55951 21 3S 0.51872 22 3PX 0.16454 23 3PY 0.21898 24 3PZ 0.42960 25 4XX -0.00008 26 4YY 0.00022 27 4ZZ -0.02435 28 4XY 0.01150 29 4XZ 0.00585 30 4YZ 0.00233 31 3 C 1S 1.99193 32 2S 0.71180 33 2PX 0.75465 34 2PY 0.75539 35 2PZ 0.55951 36 3S 0.51881 37 3PX 0.19380 38 3PY 0.18982 39 3PZ 0.42969 40 4XX -0.00095 41 4YY -0.00098 42 4ZZ -0.02435 43 4XY 0.01357 44 4XZ 0.00397 45 4YZ 0.00422 46 4 C 1S 1.99193 47 2S 0.71181 48 2PX 0.74995 49 2PY 0.76009 50 2PZ 0.55951 51 3S 0.51870 52 3PX 0.21697 53 3PY 0.16660 54 3PZ 0.42961 55 4XX 0.00006 56 4YY -0.00022 57 4ZZ -0.02435 58 4XY 0.01179 59 4XZ 0.00247 60 4YZ 0.00572 61 5 C 1S 1.99193 62 2S 0.71182 63 2PX 0.76051 64 2PY 0.74955 65 2PZ 0.55951 66 3S 0.51871 67 3PX 0.16456 68 3PY 0.21896 69 3PZ 0.42960 70 4XX -0.00009 71 4YY 0.00022 72 4ZZ -0.02435 73 4XY 0.01149 74 4XZ 0.00585 75 4YZ 0.00234 76 6 C 1S 1.99193 77 2S 0.71180 78 2PX 0.75458 79 2PY 0.75546 80 2PZ 0.55951 81 3S 0.51881 82 3PX 0.19385 83 3PY 0.18977 84 3PZ 0.42969 85 4XX -0.00096 86 4YY -0.00098 87 4ZZ -0.02435 88 4XY 0.01357 89 4XZ 0.00396 90 4YZ 0.00422 91 7 H 1S 0.53658 92 2S 0.34983 93 3PX 0.00775 94 3PY 0.00246 95 3PZ 0.00267 96 8 H 1S 0.53658 97 2S 0.34983 98 3PX 0.00225 99 3PY 0.00796 100 3PZ 0.00267 101 9 H 1S 0.53658 102 2S 0.34983 103 3PX 0.00532 104 3PY 0.00489 105 3PZ 0.00267 106 10 H 1S 0.53658 107 2S 0.34983 108 3PX 0.00775 109 3PY 0.00246 110 3PZ 0.00267 111 11 H 1S 0.53658 112 2S 0.34983 113 3PX 0.00225 114 3PY 0.00796 115 3PZ 0.00267 116 12 H 1S 0.53658 117 2S 0.34983 118 3PX 0.00532 119 3PY 0.00490 120 3PZ 0.00267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825212 0.545742 -0.037900 -0.040266 -0.037905 0.545906 2 C 0.545742 4.825131 0.545919 -0.037905 -0.040276 -0.037891 3 C -0.037900 0.545919 4.825394 0.545750 -0.037891 -0.040273 4 C -0.040266 -0.037905 0.545750 4.825206 0.545901 -0.037900 5 C -0.037905 -0.040276 -0.037891 0.545901 4.825127 0.545762 6 C 0.545906 -0.037891 -0.040273 -0.037900 0.545762 4.825397 7 H 0.372671 -0.041387 0.004736 0.000525 0.004736 -0.041407 8 H -0.041403 0.372676 -0.041399 0.004736 0.000525 0.004736 9 H 0.004736 -0.041391 0.372683 -0.041399 0.004737 0.000525 10 H 0.000525 0.004737 -0.041408 0.372672 -0.041387 0.004735 11 H 0.004736 0.000525 0.004736 -0.041404 0.372676 -0.041399 12 H -0.041399 0.004736 0.000525 0.004736 -0.041390 0.372683 7 8 9 10 11 12 1 C 0.372671 -0.041403 0.004736 0.000525 0.004736 -0.041399 2 C -0.041387 0.372676 -0.041391 0.004737 0.000525 0.004736 3 C 0.004736 -0.041399 0.372683 -0.041408 0.004736 0.000525 4 C 0.000525 0.004736 -0.041399 0.372672 -0.041404 0.004736 5 C 0.004736 0.000525 0.004737 -0.041387 0.372676 -0.041390 6 C -0.041407 0.004736 0.000525 0.004735 -0.041399 0.372683 7 H 0.612016 -0.006131 -0.000177 0.000014 -0.000177 -0.006132 8 H -0.006131 0.612020 -0.006133 -0.000177 0.000014 -0.000177 9 H -0.000177 -0.006133 0.611997 -0.006133 -0.000177 0.000014 10 H 0.000014 -0.000177 -0.006133 0.612017 -0.006130 -0.000177 11 H -0.000177 0.000014 -0.000177 -0.006130 0.612021 -0.006133 12 H -0.006132 -0.000177 0.000014 -0.000177 -0.006133 0.611996 Mulliken charges: 1 1 C -0.100654 2 C -0.100616 3 C -0.100873 4 C -0.100651 5 C -0.100615 6 C -0.100873 7 H 0.100712 8 H 0.100713 9 H 0.100716 10 H 0.100711 11 H 0.100712 12 H 0.100717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000058 2 C 0.000097 3 C -0.000156 4 C 0.000061 5 C 0.000097 6 C -0.000156 APT charges: 1 1 C -0.018877 2 C -0.019325 3 C -0.019577 4 C -0.018881 5 C -0.019325 6 C -0.019574 7 H 0.019265 8 H 0.019259 9 H 0.019254 10 H 0.019268 11 H 0.019259 12 H 0.019253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000388 2 C -0.000065 3 C -0.000323 4 C 0.000388 5 C -0.000066 6 C -0.000321 Electronic spatial extent (au): = 457.2447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8694 YY= -30.8687 ZZ= -38.6242 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5847 YY= 2.5854 ZZ= -5.1701 XY= -0.0007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= -0.0018 ZZZ= 0.0002 XYY= -0.0023 XXY= 0.0019 XXZ= 0.0008 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -265.1508 YYYY= -265.1407 ZZZZ= -40.1193 XXXY= -0.0009 XXXZ= -0.0004 YYYX= -0.0008 YYYZ= -0.0004 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -88.3816 XXZZ= -60.3288 YYZZ= -60.3268 XXYZ= 0.0007 YYXZ= 0.0006 ZZXY= -0.0009 N-N= 2.032654267493D+02 E-N=-9.440606843906D+02 KE= 2.299626469105D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.190215 15.870246 2 O -10.189952 15.875416 3 O -10.189949 15.875415 4 O -10.189398 15.885310 5 O -10.189395 15.885310 6 O -10.189130 15.893433 7 O -0.850244 1.489109 8 O -0.742765 1.608100 9 O -0.742760 1.608134 10 O -0.599271 1.469059 11 O -0.599268 1.469035 12 O -0.519311 0.938704 13 O -0.458647 1.307311 14 O -0.440990 1.447446 15 O -0.417855 1.212419 16 O -0.417845 1.212438 17 O -0.364975 0.926083 18 O -0.340757 1.391627 19 O -0.340736 1.391627 20 O -0.251424 1.112519 21 O -0.251409 1.112581 22 V -0.001373 1.348324 23 V -0.001365 1.348310 24 V 0.093908 0.910527 25 V 0.148521 0.960054 26 V 0.148528 0.960077 27 V 0.158396 1.637828 28 V 0.184875 1.228403 29 V 0.184883 1.228378 30 V 0.194947 1.144627 31 V 0.300452 1.468690 32 V 0.300460 1.468693 33 V 0.317475 1.532002 34 V 0.317488 1.531945 35 V 0.466208 1.457817 36 V 0.519896 1.999655 37 V 0.545794 1.676669 38 V 0.546840 2.903562 39 V 0.560759 1.948527 40 V 0.588886 1.512250 41 V 0.595447 2.044787 42 V 0.595491 2.044721 43 V 0.599034 2.477139 44 V 0.599037 2.477188 45 V 0.621068 1.965941 46 V 0.621091 1.966014 47 V 0.662385 2.206685 48 V 0.662398 2.206654 49 V 0.738807 2.252400 50 V 0.821199 2.592290 51 V 0.821203 2.592268 52 V 0.826739 2.903793 53 V 0.845593 2.375475 54 V 0.845601 2.375456 55 V 0.924599 2.488778 56 V 0.934741 2.445619 57 V 0.934756 2.445628 58 V 0.958518 2.927888 59 V 1.075358 2.077775 60 V 1.075365 2.077788 61 V 1.125882 2.256411 62 V 1.125953 2.256446 63 V 1.199297 2.358585 64 V 1.258394 2.396463 65 V 1.297831 2.363829 66 V 1.404051 2.491839 67 V 1.404062 2.491847 68 V 1.425577 2.555965 69 V 1.425597 2.555991 70 V 1.428066 2.480757 71 V 1.428076 2.480756 72 V 1.747081 2.894294 73 V 1.755714 3.069132 74 V 1.812607 3.088646 75 V 1.878489 2.984046 76 V 1.922289 3.299648 77 V 1.922305 3.299658 78 V 1.967115 3.308029 79 V 1.967123 3.308033 80 V 1.975370 3.023684 81 V 1.975377 3.023697 82 V 2.021749 2.967500 83 V 2.071051 3.349331 84 V 2.071071 3.349283 85 V 2.293627 3.517269 86 V 2.293648 3.517231 87 V 2.356149 3.484265 88 V 2.356191 3.484273 89 V 2.366718 3.251559 90 V 2.411599 3.271837 91 V 2.414310 3.340938 92 V 2.414335 3.341038 93 V 2.442101 3.814284 94 V 2.442116 3.814269 95 V 2.492486 4.094065 96 V 2.492510 4.094126 97 V 2.524709 3.848526 98 V 2.593446 3.754246 99 V 2.599253 3.593378 100 V 2.599264 3.593383 101 V 2.654890 3.926158 102 V 2.770512 3.825357 103 V 2.810194 4.246935 104 V 2.810230 4.246923 105 V 3.048285 4.435090 106 V 3.048321 4.435234 107 V 3.189884 5.015727 108 V 3.235564 4.847945 109 V 3.248483 4.867646 110 V 3.248492 4.867595 111 V 3.393881 4.944109 112 V 3.508657 5.398033 113 V 3.508678 5.398081 114 V 3.951446 5.927586 115 V 4.127184 10.117969 116 V 4.158514 10.150949 117 V 4.158533 10.150957 118 V 4.436220 9.907554 119 V 4.436227 9.907535 120 V 4.828408 10.078418 Total kinetic energy from orbitals= 2.299626469105D+02 Exact polarizability: 95.450 0.022 95.476 0.000 0.000 25.229 Approx polarizability: 118.889 -0.002 118.885 0.000 0.000 32.182 ******************************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: benzene frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99911 -10.04220 2 C 1 S Val( 2S) 0.96659 -0.16937 3 C 1 S Ryd( 3S) 0.00057 1.20926 4 C 1 S Ryd( 4S) 0.00003 4.03518 5 C 1 px Val( 2p) 1.19305 -0.04980 6 C 1 px Ryd( 3p) 0.00518 1.08689 7 C 1 py Val( 2p) 1.07570 -0.03355 8 C 1 py Ryd( 3p) 0.00456 0.73347 9 C 1 pz Val( 2p) 0.99840 -0.10089 10 C 1 pz Ryd( 3p) 0.00065 0.62068 11 C 1 dxy Ryd( 3d) 0.00066 2.49448 12 C 1 dxz Ryd( 3d) 0.00033 1.90731 13 C 1 dyz Ryd( 3d) 0.00049 1.94550 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.54287 15 C 1 dz2 Ryd( 3d) 0.00036 2.35451 16 C 2 S Cor( 1S) 1.99911 -10.04219 17 C 2 S Val( 2S) 0.96658 -0.16936 18 C 2 S Ryd( 3S) 0.00057 1.20916 19 C 2 S Ryd( 4S) 0.00003 4.03529 20 C 2 px Val( 2p) 1.07102 -0.03289 21 C 2 px Ryd( 3p) 0.00453 0.71942 22 C 2 py Val( 2p) 1.19774 -0.05045 23 C 2 py Ryd( 3p) 0.00520 1.10099 24 C 2 pz Val( 2p) 0.99839 -0.10088 25 C 2 pz Ryd( 3p) 0.00065 0.62069 26 C 2 dxy Ryd( 3d) 0.00065 2.47995 27 C 2 dxz Ryd( 3d) 0.00050 1.94704 28 C 2 dyz Ryd( 3d) 0.00032 1.90579 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.55743 30 C 2 dz2 Ryd( 3d) 0.00036 2.35451 31 C 3 S Cor( 1S) 1.99911 -10.04219 32 C 3 S Val( 2S) 0.96660 -0.16937 33 C 3 S Ryd( 3S) 0.00057 1.20930 34 C 3 S Ryd( 4S) 0.00003 4.03511 35 C 3 px Val( 2p) 1.13911 -0.04233 36 C 3 px Ryd( 3p) 0.00489 0.92434 37 C 3 py Val( 2p) 1.12966 -0.04103 38 C 3 py Ryd( 3p) 0.00484 0.89603 39 C 3 pz Val( 2p) 0.99846 -0.10090 40 C 3 pz Ryd( 3p) 0.00065 0.62066 41 C 3 dxy Ryd( 3d) 0.00076 2.58170 42 C 3 dxz Ryd( 3d) 0.00040 1.92495 43 C 3 dyz Ryd( 3d) 0.00042 1.92786 44 C 3 dx2y2 Ryd( 3d) 0.00062 2.45567 45 C 3 dz2 Ryd( 3d) 0.00036 2.35450 46 C 4 S Cor( 1S) 1.99911 -10.04219 47 C 4 S Val( 2S) 0.96659 -0.16936 48 C 4 S Ryd( 3S) 0.00057 1.20928 49 C 4 S Ryd( 4S) 0.00003 4.03516 50 C 4 px Val( 2p) 1.19310 -0.04980 51 C 4 px Ryd( 3p) 0.00518 1.08696 52 C 4 py Val( 2p) 1.07565 -0.03355 53 C 4 py Ryd( 3p) 0.00456 0.73340 54 C 4 pz Val( 2p) 0.99840 -0.10089 55 C 4 pz Ryd( 3p) 0.00065 0.62068 56 C 4 dxy Ryd( 3d) 0.00066 2.49437 57 C 4 dxz Ryd( 3d) 0.00033 1.90738 58 C 4 dyz Ryd( 3d) 0.00049 1.94544 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.54300 60 C 4 dz2 Ryd( 3d) 0.00036 2.35452 61 C 5 S Cor( 1S) 1.99911 -10.04219 62 C 5 S Val( 2S) 0.96658 -0.16936 63 C 5 S Ryd( 3S) 0.00057 1.20917 64 C 5 S Ryd( 4S) 0.00003 4.03527 65 C 5 px Val( 2p) 1.07099 -0.03289 66 C 5 px Ryd( 3p) 0.00453 0.71937 67 C 5 py Val( 2p) 1.19777 -0.05045 68 C 5 py Ryd( 3p) 0.00520 1.10104 69 C 5 pz Val( 2p) 0.99839 -0.10088 70 C 5 pz Ryd( 3p) 0.00065 0.62069 71 C 5 dxy Ryd( 3d) 0.00065 2.47986 72 C 5 dxz Ryd( 3d) 0.00050 1.94699 73 C 5 dyz Ryd( 3d) 0.00032 1.90584 74 C 5 dx2y2 Ryd( 3d) 0.00073 2.55753 75 C 5 dz2 Ryd( 3d) 0.00036 2.35451 76 C 6 S Cor( 1S) 1.99911 -10.04219 77 C 6 S Val( 2S) 0.96660 -0.16938 78 C 6 S Ryd( 3S) 0.00057 1.20930 79 C 6 S Ryd( 4S) 0.00003 4.03512 80 C 6 px Val( 2p) 1.13903 -0.04233 81 C 6 px Ryd( 3p) 0.00489 0.92421 82 C 6 py Val( 2p) 1.12974 -0.04104 83 C 6 py Ryd( 3p) 0.00484 0.89615 84 C 6 pz Val( 2p) 0.99846 -0.10090 85 C 6 pz Ryd( 3p) 0.00065 0.62066 86 C 6 dxy Ryd( 3d) 0.00076 2.58171 87 C 6 dxz Ryd( 3d) 0.00040 1.92484 88 C 6 dyz Ryd( 3d) 0.00042 1.92797 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.45565 90 C 6 dz2 Ryd( 3d) 0.00036 2.35450 91 H 7 S Val( 1S) 0.75221 0.10388 92 H 7 S Ryd( 2S) 0.00079 0.57426 93 H 7 px Ryd( 2p) 0.00039 2.98976 94 H 7 py Ryd( 2p) 0.00009 2.58296 95 H 7 pz Ryd( 2p) 0.00011 2.23686 96 H 8 S Val( 1S) 0.75221 0.10389 97 H 8 S Ryd( 2S) 0.00079 0.57428 98 H 8 px Ryd( 2p) 0.00008 2.56677 99 H 8 py Ryd( 2p) 0.00040 3.00597 100 H 8 pz Ryd( 2p) 0.00011 2.23687 101 H 9 S Val( 1S) 0.75220 0.10390 102 H 9 S Ryd( 2S) 0.00079 0.57425 103 H 9 px Ryd( 2p) 0.00025 2.80266 104 H 9 py Ryd( 2p) 0.00023 2.77010 105 H 9 pz Ryd( 2p) 0.00011 2.23687 106 H 10 S Val( 1S) 0.75221 0.10388 107 H 10 S Ryd( 2S) 0.00079 0.57426 108 H 10 px Ryd( 2p) 0.00039 2.98984 109 H 10 py Ryd( 2p) 0.00009 2.58290 110 H 10 pz Ryd( 2p) 0.00011 2.23686 111 H 11 S Val( 1S) 0.75221 0.10389 112 H 11 S Ryd( 2S) 0.00079 0.57428 113 H 11 px Ryd( 2p) 0.00008 2.56672 114 H 11 py Ryd( 2p) 0.00040 3.00604 115 H 11 pz Ryd( 2p) 0.00011 2.23687 116 H 12 S Val( 1S) 0.75220 0.10389 117 H 12 S Ryd( 2S) 0.00079 0.57426 118 H 12 px Ryd( 2p) 0.00025 2.80253 119 H 12 py Ryd( 2p) 0.00023 2.77021 120 H 12 pz Ryd( 2p) 0.00011 2.23686 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24638 1.99911 4.23374 0.01353 6.24638 C 2 -0.24638 1.99911 4.23374 0.01354 6.24638 C 3 -0.24646 1.99911 4.23383 0.01353 6.24646 C 4 -0.24638 1.99911 4.23374 0.01353 6.24638 C 5 -0.24638 1.99911 4.23374 0.01354 6.24638 C 6 -0.24647 1.99911 4.23383 0.01353 6.24647 H 7 0.24640 0.00000 0.75221 0.00139 0.75360 H 8 0.24641 0.00000 0.75221 0.00139 0.75359 H 9 0.24641 0.00000 0.75220 0.00139 0.75359 H 10 0.24640 0.00000 0.75221 0.00139 0.75360 H 11 0.24641 0.00000 0.75221 0.00139 0.75359 H 12 0.24641 0.00000 0.75220 0.00139 0.75359 ======================================================================= * Total * 0.00000 11.99463 29.91585 0.08952 42.00000 Natural Population -------------------------------------------------------- Core 11.99463 ( 99.9553% of 12) Valence 29.91585 ( 99.7195% of 30) Natural Minimal Basis 41.91048 ( 99.7869% of 42) Natural Rydberg Basis 0.08952 ( 0.2131% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.27)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.27)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.75) H 9 1S( 0.75) H 10 1S( 0.75) H 11 1S( 0.75) H 12 1S( 0.75) 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 38.77580 3.22420 6 12 0 3 3 3 0.44 2(2) 1.90 38.77580 3.22420 6 12 0 3 3 3 0.44 3(1) 1.80 38.77580 3.22420 6 12 0 3 3 3 0.44 4(2) 1.80 38.77580 3.22420 6 12 0 3 3 3 0.44 5(1) 1.70 38.77580 3.22420 6 12 0 3 3 3 0.44 6(2) 1.70 38.77580 3.22420 6 12 0 3 3 3 0.44 7(1) 1.60 40.77488 1.22512 6 15 0 0 0 3 0.44 8(2) 1.60 40.10813 1.89187 6 14 0 1 1 3 0.44 9(3) 1.60 40.77488 1.22512 6 15 0 0 0 3 0.44 10(1) 1.50 40.77488 1.22512 6 15 0 0 0 3 0.44 11(2) 1.50 40.10813 1.89187 6 14 0 1 1 3 0.44 12(3) 1.50 40.77488 1.22512 6 15 0 0 0 3 0.44 13(1) 1.60 40.77488 1.22512 6 15 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99465 ( 99.955% of 12) Valence Lewis 28.78023 ( 95.934% of 30) ================== ============================ Total Lewis 40.77488 ( 97.083% of 42) ----------------------------------------------------- Valence non-Lewis 1.16533 ( 2.775% of 42) Rydberg non-Lewis 0.05979 ( 0.142% of 42) ================== ============================ Total non-Lewis 1.22512 ( 2.917% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98117) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 0.5738 -0.0095 0.5638 0.0353 -0.0001 0.0000 0.0165 0.0000 0.0000 0.0027 -0.0107 ( 50.00%) 0.7071* C 2 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 -0.6006 -0.0346 -0.5352 0.0118 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0005 -0.0107 2. (1.98118) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 0.1631 -0.0275 -0.7877 -0.0241 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0142 -0.0107 ( 50.00%) 0.7071* C 6 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 -0.2014 -0.0353 0.7788 0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0157 -0.0107 3. (1.66539) BD ( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0149 0.0000 0.0138 -0.0142 0.0000 0.0000 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0150 0.0000 0.0061 0.0188 0.0000 0.0000 4. (1.98285) BD ( 1) C 1 - H 7 ( 62.43%) 0.7901* C 1 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) 0.0003 -0.5452 -0.0129 0.0009 0.8017 -0.0137 -0.2436 0.0042 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0137 0.0103 ( 37.57%) 0.6130* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0220 0.0067 0.0000 5. (1.98118) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 0.7751 0.0258 -0.2150 0.0259 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0129 -0.0107 ( 50.00%) 0.7071* C 3 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 -0.7637 -0.0071 0.2526 0.0359 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0147 -0.0107 6. (1.66539) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0132 -0.0147 0.0000 0.0000 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 -0.0192 -0.0049 0.0000 0.0000 7. (1.98284) BD ( 1) C 2 - H 8 ( 62.43%) 0.7901* C 2 s( 29.74%)p 2.36( 70.23%)d 0.00( 0.04%) -0.0003 0.5452 0.0129 -0.0009 -0.1900 0.0033 0.8161 -0.0140 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0148 -0.0103 ( 37.57%) 0.6130* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0052 -0.0223 0.0000 8. (1.98117) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0080 0.0006 0.2014 0.0353 -0.7788 -0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0157 -0.0107 ( 50.00%) 0.7071* C 4 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 -0.1632 0.0275 0.7877 0.0240 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0142 -0.0107 9. (1.98284) BD ( 1) C 3 - H 9 ( 62.43%) 0.7901* C 3 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) -0.0003 0.5452 0.0129 -0.0009 0.6118 -0.0105 0.5725 -0.0098 0.0001 0.0000 0.0165 0.0000 0.0000 0.0011 -0.0103 ( 37.57%) 0.6130* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0168 -0.0157 0.0000 10. (1.98118) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 -0.5737 0.0095 -0.5638 -0.0353 -0.0001 0.0000 0.0165 0.0000 0.0000 0.0027 -0.0107 ( 50.00%) 0.7071* C 5 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 0.6006 0.0346 0.5351 -0.0118 0.0000 0.0000 0.0167 0.0000 0.0000 -0.0005 -0.0107 11. (1.66535) BD ( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9997 -0.0149 0.0000 -0.0194 -0.0041 0.0000 0.0000 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0054 0.0191 0.0000 0.0000 12. (1.98285) BD ( 1) C 4 - H 10 ( 62.43%) 0.7901* C 4 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) -0.0003 0.5452 0.0129 -0.0009 0.8017 -0.0137 -0.2435 0.0041 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0137 -0.0103 ( 37.57%) 0.6130* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0220 0.0067 0.0000 13. (1.98117) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 -0.7752 -0.0258 0.2150 -0.0259 0.0001 0.0000 -0.0106 0.0000 0.0000 0.0129 -0.0107 ( 50.00%) 0.7071* C 6 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 0.7638 0.0071 -0.2525 -0.0359 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0147 -0.0107 14. (1.98284) BD ( 1) C 5 - H 11 ( 62.43%) 0.7901* C 5 s( 29.74%)p 2.36( 70.23%)d 0.00( 0.04%) 0.0003 -0.5452 -0.0129 0.0009 -0.1899 0.0032 0.8161 -0.0140 0.0000 0.0000 0.0073 0.0000 0.0000 0.0148 0.0103 ( 37.57%) 0.6130* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0052 -0.0223 0.0000 15. (1.98284) BD ( 1) C 6 - H 12 ( 62.43%) 0.7901* C 6 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) 0.0003 -0.5452 -0.0129 0.0009 0.6117 -0.0105 0.5726 -0.0098 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0011 0.0103 ( 37.57%) 0.6130* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0167 -0.0157 0.0000 16. (1.99911) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99911) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00485) RY*( 1) C 1 s( 0.42%)p99.99( 92.55%)d16.76( 7.03%) 0.0000 -0.0136 0.0623 0.0111 -0.0286 -0.9200 0.0087 0.2797 0.0000 0.0000 0.1465 0.0000 0.0000 -0.2189 0.0299 23. (0.00276) RY*( 2) C 1 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0002 0.0000 -0.0119 0.2884 -0.0391 0.9486 0.0000 -0.0002 -0.1028 0.0000 0.0000 -0.0686 0.0000 24. (0.00060) RY*( 3) C 1 s( 0.00%)p 1.00( 1.44%)d68.63( 98.56%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0084 0.1195 0.0000 -0.2474 -0.9615 0.0001 0.0000 25. (0.00039) RY*( 4) C 1 s( 0.00%)p 1.00( 87.16%)d 0.15( 12.84%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0093 0.9335 0.0000 0.3576 0.0240 0.0000 0.0000 26. (0.00023) RY*( 5) C 1 s( 96.56%)p 0.00( 0.07%)d 0.03( 3.37%) 0.0000 0.0033 0.9773 0.1025 0.0195 0.0153 -0.0059 -0.0048 0.0000 0.0000 -0.0993 0.0001 0.0003 0.1491 0.0403 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.57%)d62.57( 98.43%) 0.0000 0.0000 0.0003 0.0004 0.0078 -0.0357 0.0256 -0.1172 0.0000 0.0001 -0.8246 0.0000 0.0000 -0.5517 0.0003 28. (0.00005) RY*( 7) C 1 s( 55.96%)p 0.01( 0.32%)d 0.78( 43.72%) 29. (0.00001) RY*( 8) C 1 s( 7.00%)p 1.01( 7.08%)d12.28( 85.92%) 30. (0.00000) RY*( 9) C 1 s( 0.00%)p 1.00( 11.45%)d 7.74( 88.55%) 31. (0.00000) RY*(10) C 1 s( 40.09%)p 0.00( 0.03%)d 1.49( 59.88%) 32. (0.00485) RY*( 1) C 2 s( 0.42%)p99.99( 92.55%)d16.73( 7.03%) 0.0000 -0.0136 0.0624 0.0112 -0.0068 -0.2181 0.0291 0.9365 0.0000 0.0001 0.1163 0.0000 0.0000 0.2364 0.0299 33. (0.00276) RY*( 2) C 2 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0003 0.0000 0.0398 -0.9657 0.0093 -0.2249 0.0000 -0.0001 -0.1109 0.0000 0.0000 0.0544 0.0000 34. (0.00060) RY*( 3) C 2 s( 0.00%)p 1.00( 1.44%)d68.36( 98.56%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.1198 0.0001 0.9757 0.1831 -0.0001 0.0000 35. (0.00039) RY*( 4) C 2 s( 0.00%)p 1.00( 87.15%)d 0.15( 12.85%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0093 -0.9335 0.0000 0.0479 0.3552 0.0000 -0.0001 36. (0.00023) RY*( 5) C 2 s( 96.56%)p 0.00( 0.07%)d 0.03( 3.37%) 0.0000 0.0033 0.9773 0.1024 0.0046 0.0039 -0.0198 -0.0156 0.0000 0.0001 -0.0788 -0.0001 -0.0001 -0.1608 0.0402 37. (0.00010) RY*( 6) C 2 s( 0.00%)p 1.00( 1.57%)d62.57( 98.43%) 0.0000 0.0000 0.0002 0.0005 -0.0261 0.1193 -0.0061 0.0278 0.0000 0.0000 -0.8903 0.0001 0.0000 0.4378 0.0004 38. (0.00005) RY*( 7) C 2 s( 55.95%)p 0.01( 0.31%)d 0.78( 43.73%) 39. (0.00001) RY*( 8) C 2 s( 6.96%)p 1.02( 7.08%)d12.35( 85.96%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 11.44%)d 7.74( 88.56%) 41. (0.00000) RY*(10) C 2 s( 40.13%)p 0.00( 0.03%)d 1.49( 59.84%) 42. (0.00485) RY*( 1) C 3 s( 0.42%)p99.99( 92.55%)d16.77( 7.03%) 0.0000 -0.0136 0.0623 0.0111 0.0218 0.7022 0.0205 0.6569 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0175 0.0299 43. (0.00276) RY*( 2) C 3 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0002 0.0000 -0.0279 0.6774 0.0298 -0.7240 0.0000 0.0001 -0.0081 0.0000 0.0000 0.1233 0.0000 44. (0.00060) RY*( 3) C 3 s( 0.00%)p 1.00( 1.46%)d67.46( 98.54%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1206 0.0000 0.7090 -0.6948 -0.0001 0.0000 45. (0.00039) RY*( 4) C 3 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0094 0.9334 0.0000 -0.1574 -0.3225 0.0000 -0.0001 46. (0.00023) RY*( 5) C 3 s( 96.56%)p 0.00( 0.07%)d 0.03( 3.37%) 0.0000 0.0033 0.9773 0.1025 -0.0149 -0.0118 -0.0139 -0.0108 0.0000 -0.0001 0.1788 0.0000 0.0001 0.0112 0.0403 47. (0.00010) RY*( 6) C 3 s( 0.00%)p 1.00( 1.57%)d62.57( 98.43%) 0.0000 0.0000 0.0005 0.0005 0.0183 -0.0837 -0.0196 0.0895 0.0000 0.0000 -0.0654 0.0001 -0.0001 0.9899 0.0004 48. (0.00005) RY*( 7) C 3 s( 55.96%)p 0.01( 0.31%)d 0.78( 43.73%) 49. (0.00001) RY*( 8) C 3 s( 7.04%)p 1.01( 7.08%)d12.20( 85.88%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 11.45%)d 7.73( 88.55%) 51. (0.00000) RY*(10) C 3 s( 40.05%)p 0.00( 0.03%)d 1.50( 59.92%) 52. (0.00485) RY*( 1) C 4 s( 0.42%)p99.99( 92.55%)d16.76( 7.03%) 0.0000 -0.0136 0.0623 0.0111 0.0286 0.9201 -0.0087 -0.2793 0.0000 0.0000 0.1465 0.0000 0.0000 -0.2189 0.0299 53. (0.00276) RY*( 2) C 4 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0002 0.0000 -0.0119 0.2881 -0.0391 0.9487 0.0000 0.0002 0.1026 0.0000 0.0000 0.0688 0.0000 54. (0.00060) RY*( 3) C 4 s( 0.00%)p 1.00( 1.48%)d66.36( 98.52%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1216 -0.0001 0.3296 0.9362 0.0000 0.0000 55. (0.00039) RY*( 4) C 4 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0094 0.9333 0.0000 -0.2832 0.2208 0.0000 0.0000 56. (0.00023) RY*( 5) C 4 s( 96.56%)p 0.00( 0.07%)d 0.03( 3.37%) 0.0000 0.0033 0.9773 0.1025 -0.0195 -0.0154 0.0059 0.0045 0.0000 0.0001 -0.1001 -0.0001 -0.0002 0.1486 0.0403 57. (0.00010) RY*( 6) C 4 s( 0.00%)p 1.00( 1.57%)d62.57( 98.43%) 0.0000 0.0000 0.0004 0.0004 0.0078 -0.0355 0.0256 -0.1173 0.0000 -0.0001 0.8243 0.0000 0.0000 0.5521 0.0004 58. (0.00005) RY*( 7) C 4 s( 55.96%)p 0.01( 0.32%)d 0.78( 43.72%) 59. (0.00001) RY*( 8) C 4 s( 15.60%)p 0.41( 6.45%)d 5.00( 77.95%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.45%)d 7.74( 88.55%) 61. (0.00001) RY*(10) C 4 s( 31.49%)p 0.02( 0.66%)d 2.15( 67.85%) 62. (0.00485) RY*( 1) C 5 s( 0.42%)p99.99( 92.55%)d16.73( 7.03%) 0.0000 -0.0136 0.0624 0.0112 0.0068 0.2177 -0.0291 -0.9366 0.0000 0.0000 0.1163 0.0000 0.0000 0.2364 0.0299 63. (0.00276) RY*( 2) C 5 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0002 0.0000 0.0398 -0.9657 0.0093 -0.2245 0.0000 0.0001 0.1108 0.0000 0.0000 -0.0547 0.0000 64. (0.00060) RY*( 3) C 5 s( 0.00%)p 1.00( 1.48%)d66.64( 98.52%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1213 0.0001 -0.9561 -0.2668 -0.0001 0.0000 65. (0.00039) RY*( 4) C 5 s( 0.00%)p 1.00( 87.12%)d 0.15( 12.88%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0094 0.9333 0.0000 -0.2013 0.2972 0.0000 0.0001 66. (0.00023) RY*( 5) C 5 s( 96.56%)p 0.00( 0.07%)d 0.03( 3.37%) 0.0000 0.0033 0.9773 0.1024 -0.0046 -0.0036 0.0198 0.0157 0.0000 0.0001 -0.0797 0.0001 0.0001 -0.1604 0.0402 67. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.57%)d62.57( 98.43%) 0.0000 0.0000 0.0006 0.0003 -0.0261 0.1194 -0.0061 0.0277 0.0000 0.0000 0.8901 0.0001 0.0000 -0.4383 0.0003 68. (0.00005) RY*( 7) C 5 s( 55.95%)p 0.01( 0.31%)d 0.78( 43.73%) 69. (0.00001) RY*( 8) C 5 s( 6.96%)p 1.02( 7.08%)d12.35( 85.96%) 70. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 11.44%)d 7.74( 88.56%) 71. (0.00000) RY*(10) C 5 s( 40.13%)p 0.00( 0.03%)d 1.49( 59.84%) 72. (0.00485) RY*( 1) C 6 s( 0.42%)p99.99( 92.55%)d16.76( 7.03%) 0.0000 -0.0136 0.0623 0.0112 -0.0219 -0.7019 -0.0204 -0.6572 0.0000 0.0000 -0.2629 0.0000 0.0000 -0.0175 0.0299 73. (0.00276) RY*( 2) C 6 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0002 0.0000 -0.0279 0.6776 0.0299 -0.7238 0.0000 -0.0001 0.0083 0.0000 0.0000 -0.1233 0.0000 74. (0.00060) RY*( 3) C 6 s( 0.00%)p 1.00( 1.45%)d68.06( 98.55%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.1200 0.0000 -0.6464 0.7535 -0.0001 0.0000 75. (0.00039) RY*( 4) C 6 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0094 0.9334 0.0000 0.3318 0.1361 0.0000 -0.0001 76. (0.00023) RY*( 5) C 6 s( 96.56%)p 0.00( 0.07%)d 0.03( 3.37%) 0.0000 0.0033 0.9773 0.1025 0.0148 0.0116 0.0139 0.0111 0.0000 0.0000 0.1787 0.0001 -0.0001 0.0122 0.0403 77. (0.00010) RY*( 6) C 6 s( 0.00%)p 1.00( 1.57%)d62.57( 98.43%) 0.0000 0.0000 0.0003 0.0004 0.0183 -0.0838 -0.0195 0.0894 0.0000 0.0000 0.0659 0.0001 -0.0001 -0.9899 0.0002 78. (0.00005) RY*( 7) C 6 s( 55.96%)p 0.01( 0.31%)d 0.78( 43.73%) 79. (0.00001) RY*( 8) C 6 s( 7.04%)p 1.01( 7.08%)d12.21( 85.88%) 80. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.45%)d 7.73( 88.55%) 81. (0.00000) RY*(10) C 6 s( 40.05%)p 0.00( 0.03%)d 1.50( 59.91%) 82. (0.00079) RY*( 1) H 7 s(100.00%)p 0.00( 0.00%) -0.0016 1.0000 0.0036 -0.0011 0.0000 83. (0.00011) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0002 1.0000 84. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 86. (0.00079) RY*( 1) H 8 s(100.00%)p 0.00( 0.00%) -0.0016 1.0000 0.0008 -0.0037 0.0000 87. (0.00011) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 88. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 89. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 90. (0.00079) RY*( 1) H 9 s(100.00%)p 0.00( 0.00%) -0.0016 1.0000 -0.0027 -0.0026 0.0001 91. (0.00011) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.0001 0.0000 1.0000 92. (0.00006) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 93. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 94. (0.00079) RY*( 1) H 10 s(100.00%)p 0.00( 0.00%) -0.0016 1.0000 -0.0036 0.0012 0.0000 95. (0.00011) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0002 1.0000 96. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 97. (0.00001) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 98. (0.00079) RY*( 1) H 11 s(100.00%)p 0.00( 0.00%) -0.0016 1.0000 -0.0009 0.0037 0.0000 99. (0.00011) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 100. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 101. (0.00001) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 102. (0.00079) RY*( 1) H 12 s(100.00%)p 0.00( 0.00%) -0.0016 1.0000 0.0027 0.0025 0.0000 103. (0.00011) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 104. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 106. (0.01585) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0001 -0.5925 0.0081 -0.0006 -0.5738 0.0095 -0.5638 -0.0353 0.0001 0.0000 -0.0165 0.0000 0.0000 -0.0027 0.0107 ( 50.00%) -0.7071* C 2 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0001 -0.5925 0.0081 -0.0006 0.6006 0.0346 0.5352 -0.0118 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0005 0.0107 107. (0.01584) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 0.1631 -0.0275 -0.7877 -0.0241 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0142 -0.0107 ( 50.00%) -0.7071* C 6 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 -0.2014 -0.0353 0.7788 0.0094 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0157 -0.0107 108. (0.33243) BD*( 2) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9997 -0.0149 0.0000 0.0138 -0.0142 0.0000 0.0000 ( 50.00%) -0.7071* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.9997 -0.0150 0.0000 0.0061 0.0188 0.0000 0.0000 109. (0.01217) BD*( 1) C 1 - H 7 ( 37.57%) 0.6130* C 1 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) -0.0003 0.5452 0.0129 -0.0009 -0.8017 0.0137 0.2436 -0.0042 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0137 -0.0103 ( 62.43%) -0.7901* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0220 -0.0067 0.0000 110. (0.01584) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 0.7751 0.0258 -0.2150 0.0259 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0129 -0.0107 ( 50.00%) -0.7071* C 3 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0081 0.0006 -0.7637 -0.0071 0.2526 0.0359 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0147 -0.0107 111. (0.33242) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 0.0132 -0.0147 0.0000 0.0000 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 -0.0149 0.0000 -0.0192 -0.0049 0.0000 0.0000 112. (0.01217) BD*( 1) C 2 - H 8 ( 37.57%) 0.6130* C 2 s( 29.74%)p 2.36( 70.23%)d 0.00( 0.04%) 0.0003 -0.5452 -0.0129 0.0009 0.1900 -0.0033 -0.8161 0.0140 0.0000 0.0000 0.0073 0.0000 0.0000 0.0148 0.0103 ( 62.43%) -0.7901* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 -0.0052 0.0223 0.0000 113. (0.01585) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0001 -0.5925 0.0080 -0.0006 -0.2014 -0.0353 0.7788 0.0094 0.0000 0.0000 0.0059 0.0000 0.0000 0.0157 0.0107 ( 50.00%) -0.7071* C 4 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0001 -0.5925 0.0081 -0.0006 0.1632 -0.0275 -0.7877 -0.0240 0.0000 0.0000 0.0088 0.0000 0.0000 0.0142 0.0107 114. (0.01217) BD*( 1) C 3 - H 9 ( 37.57%) 0.6130* C 3 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) 0.0003 -0.5452 -0.0129 0.0009 -0.6118 0.0105 -0.5725 0.0098 -0.0001 0.0000 -0.0165 0.0000 0.0000 -0.0011 0.0103 ( 62.43%) -0.7901* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0168 0.0157 0.0000 115. (0.01584) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5926 0.0081 -0.0006 0.5737 -0.0095 0.5638 0.0353 0.0001 0.0000 -0.0165 0.0000 0.0000 -0.0027 0.0107 ( 50.00%) -0.7071* C 5 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5926 0.0081 -0.0006 -0.6006 -0.0346 -0.5351 0.0118 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0005 0.0107 116. (0.33240) BD*( 2) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.9997 0.0149 0.0000 0.0194 0.0041 0.0000 0.0000 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0149 0.0000 -0.0054 -0.0191 0.0000 0.0000 117. (0.01217) BD*( 1) C 4 - H 10 ( 37.57%) 0.6130* C 4 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) 0.0003 -0.5452 -0.0129 0.0009 -0.8017 0.0137 0.2435 -0.0041 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0137 0.0103 ( 62.43%) -0.7901* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0015 0.0220 -0.0067 0.0000 118. (0.01585) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 -0.7752 -0.0258 0.2150 -0.0259 0.0001 0.0000 -0.0106 0.0000 0.0000 0.0129 -0.0107 ( 50.00%) -0.7071* C 6 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0001 0.5925 -0.0081 0.0006 0.7638 0.0071 -0.2525 -0.0359 -0.0001 0.0000 -0.0079 0.0000 0.0000 0.0147 -0.0107 119. (0.01217) BD*( 1) C 5 - H 11 ( 37.57%) 0.6130* C 5 s( 29.74%)p 2.36( 70.23%)d 0.00( 0.04%) -0.0003 0.5452 0.0129 -0.0009 0.1899 -0.0032 -0.8161 0.0140 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0148 -0.0103 ( 62.43%) -0.7901* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 -0.0052 0.0223 0.0000 120. (0.01217) BD*( 1) C 6 - H 12 ( 37.57%) 0.6130* C 6 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) -0.0003 0.5452 0.0129 -0.0009 -0.6117 0.0105 -0.5726 0.0098 0.0000 0.0000 0.0165 0.0000 0.0000 0.0011 -0.0103 ( 62.43%) -0.7901* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0015 0.0167 0.0157 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 43.1 90.0 46.7 3.6 90.0 219.5 3.6 2. BD ( 1) C 1 - C 6 90.0 283.1 90.0 279.5 3.6 90.0 106.7 3.6 3. BD ( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 343.1 90.0 346.7 3.6 90.0 159.5 3.6 6. BD ( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 283.1 90.0 286.7 3.6 90.0 99.5 3.6 10. BD ( 1) C 4 - C 5 90.0 223.1 90.0 226.7 3.6 90.0 39.5 3.6 11. BD ( 2) C 4 - C 5 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 163.1 90.0 166.7 3.6 90.0 339.5 3.6 108. BD*( 2) C 1 - C 6 90.0 283.1 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 343.1 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 223.1 0.0 0.0 90.0 0.0 0.0 90.0 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 - C 2 / 42. RY*( 1) C 3 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 6 0.72 1.96 0.034 1. BD ( 1) C 1 - C 2 / 73. RY*( 2) C 6 1.42 1.40 0.040 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 6 2.46 1.27 0.050 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 7 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 2.46 1.27 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 8 1.13 1.17 0.033 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 9 2.30 1.17 0.046 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 6 - H 12 2.30 1.17 0.046 2. BD ( 1) C 1 - C 6 / 32. RY*( 1) C 2 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 33. RY*( 2) C 2 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 / 62. RY*( 1) C 5 0.72 1.96 0.034 2. BD ( 1) C 1 - C 6 / 63. RY*( 2) C 5 1.42 1.40 0.040 2. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - C 2 2.46 1.27 0.050 2. BD ( 1) C 1 - C 6 /109. BD*( 1) C 1 - H 7 1.13 1.18 0.033 2. BD ( 1) C 1 - C 6 /112. BD*( 1) C 2 - H 8 2.29 1.18 0.046 2. BD ( 1) C 1 - C 6 /118. BD*( 1) C 5 - C 6 2.46 1.27 0.050 2. BD ( 1) C 1 - C 6 /119. BD*( 1) C 5 - H 11 2.29 1.18 0.046 2. BD ( 1) C 1 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.18 0.033 3. BD ( 2) C 1 - C 6 / 35. RY*( 4) C 2 1.45 1.00 0.037 3. BD ( 2) C 1 - C 6 / 65. RY*( 4) C 5 1.45 1.00 0.037 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 2 - C 3 20.43 0.28 0.068 3. BD ( 2) C 1 - C 6 /116. BD*( 2) C 4 - C 5 20.43 0.28 0.068 4. BD ( 1) C 1 - H 7 / 32. RY*( 1) C 2 1.12 1.79 0.040 4. BD ( 1) C 1 - H 7 / 72. RY*( 1) C 6 1.12 1.79 0.040 4. BD ( 1) C 1 - H 7 /106. BD*( 1) C 1 - C 2 0.80 1.10 0.026 4. BD ( 1) C 1 - H 7 /107. BD*( 1) C 1 - C 6 0.80 1.10 0.026 4. BD ( 1) C 1 - H 7 /110. BD*( 1) C 2 - C 3 3.60 1.10 0.056 4. BD ( 1) C 1 - H 7 /118. BD*( 1) C 5 - C 6 3.60 1.10 0.056 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 4 0.72 1.96 0.034 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.42 1.40 0.040 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 2.46 1.27 0.050 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 7 2.29 1.18 0.046 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 8 1.13 1.18 0.033 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.46 1.27 0.050 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 9 1.13 1.18 0.033 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 10 2.29 1.18 0.046 6. BD ( 2) C 2 - C 3 / 25. RY*( 4) C 1 1.45 1.00 0.037 6. BD ( 2) C 2 - C 3 / 55. RY*( 4) C 4 1.45 1.00 0.037 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 6 20.43 0.28 0.068 6. BD ( 2) C 2 - C 3 /116. BD*( 2) C 4 - C 5 20.43 0.28 0.068 7. BD ( 1) C 2 - H 8 / 22. RY*( 1) C 1 1.12 1.79 0.040 7. BD ( 1) C 2 - H 8 / 42. RY*( 1) C 3 1.12 1.79 0.040 7. BD ( 1) C 2 - H 8 /106. BD*( 1) C 1 - C 2 0.80 1.10 0.026 7. BD ( 1) C 2 - H 8 /107. BD*( 1) C 1 - C 6 3.60 1.10 0.056 7. BD ( 1) C 2 - H 8 /110. BD*( 1) C 2 - C 3 0.80 1.10 0.026 7. BD ( 1) C 2 - H 8 /113. BD*( 1) C 3 - C 4 3.60 1.10 0.056 8. BD ( 1) C 3 - C 4 / 32. RY*( 1) C 2 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 5 1.42 1.40 0.040 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 2 - C 3 2.46 1.27 0.050 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 8 2.30 1.17 0.046 8. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 9 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 2.46 1.27 0.050 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 10 1.13 1.17 0.033 8. BD ( 1) C 3 - C 4 /119. BD*( 1) C 5 - H 11 2.30 1.17 0.046 9. BD ( 1) C 3 - H 9 / 32. RY*( 1) C 2 1.12 1.79 0.040 9. BD ( 1) C 3 - H 9 / 52. RY*( 1) C 4 1.12 1.79 0.040 9. BD ( 1) C 3 - H 9 /106. BD*( 1) C 1 - C 2 3.60 1.10 0.056 9. BD ( 1) C 3 - H 9 /110. BD*( 1) C 2 - C 3 0.80 1.10 0.027 9. BD ( 1) C 3 - H 9 /113. BD*( 1) C 3 - C 4 0.80 1.10 0.026 9. BD ( 1) C 3 - H 9 /115. BD*( 1) C 4 - C 5 3.60 1.10 0.056 10. BD ( 1) C 4 - C 5 / 42. RY*( 1) C 3 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 / 72. RY*( 1) C 6 0.72 1.96 0.034 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 6 1.42 1.40 0.040 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 2.46 1.27 0.050 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 9 2.29 1.18 0.046 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 10 1.13 1.18 0.033 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 2.46 1.27 0.050 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.13 1.18 0.033 10. BD ( 1) C 4 - C 5 /120. BD*( 1) C 6 - H 12 2.29 1.18 0.046 11. BD ( 2) C 4 - C 5 / 45. RY*( 4) C 3 1.45 1.00 0.037 11. BD ( 2) C 4 - C 5 / 75. RY*( 4) C 6 1.45 1.00 0.037 11. BD ( 2) C 4 - C 5 /108. BD*( 2) C 1 - C 6 20.43 0.28 0.068 11. BD ( 2) C 4 - C 5 /111. BD*( 2) C 2 - C 3 20.43 0.28 0.068 12. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.12 1.79 0.040 12. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.12 1.79 0.040 12. BD ( 1) C 4 - H 10 /110. BD*( 1) C 2 - C 3 3.60 1.10 0.056 12. BD ( 1) C 4 - H 10 /113. BD*( 1) C 3 - C 4 0.80 1.10 0.026 12. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 0.80 1.10 0.027 12. BD ( 1) C 4 - H 10 /118. BD*( 1) C 5 - C 6 3.60 1.10 0.056 13. BD ( 1) C 5 - C 6 / 22. RY*( 1) C 1 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 23. RY*( 2) C 1 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 / 52. RY*( 1) C 4 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 / 53. RY*( 2) C 4 1.42 1.40 0.040 13. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - C 6 2.46 1.27 0.050 13. BD ( 1) C 5 - C 6 /109. BD*( 1) C 1 - H 7 2.30 1.17 0.046 13. BD ( 1) C 5 - C 6 /115. BD*( 1) C 4 - C 5 2.46 1.27 0.050 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - H 10 2.30 1.17 0.046 13. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 11 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /120. BD*( 1) C 6 - H 12 1.13 1.17 0.033 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.12 1.79 0.040 14. BD ( 1) C 5 - H 11 / 72. RY*( 1) C 6 1.12 1.79 0.040 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 6 3.60 1.10 0.056 14. BD ( 1) C 5 - H 11 /113. BD*( 1) C 3 - C 4 3.60 1.10 0.056 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.80 1.10 0.026 14. BD ( 1) C 5 - H 11 /118. BD*( 1) C 5 - C 6 0.80 1.10 0.026 15. BD ( 1) C 6 - H 12 / 22. RY*( 1) C 1 1.12 1.79 0.040 15. BD ( 1) C 6 - H 12 / 62. RY*( 1) C 5 1.12 1.79 0.040 15. BD ( 1) C 6 - H 12 /106. BD*( 1) C 1 - C 2 3.60 1.10 0.056 15. BD ( 1) C 6 - H 12 /107. BD*( 1) C 1 - C 6 0.80 1.10 0.026 15. BD ( 1) C 6 - H 12 /115. BD*( 1) C 4 - C 5 3.60 1.10 0.056 15. BD ( 1) C 6 - H 12 /118. BD*( 1) C 5 - C 6 0.80 1.10 0.026 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.63 10.76 0.118 16. CR ( 1) C 1 / 73. RY*( 2) C 6 1.63 10.76 0.118 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 8 0.65 10.53 0.074 16. CR ( 1) C 1 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 16. CR ( 1) C 1 /120. BD*( 1) C 6 - H 12 0.65 10.53 0.074 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.63 10.76 0.118 17. CR ( 1) C 2 / 43. RY*( 2) C 3 1.63 10.76 0.118 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 7 0.65 10.53 0.074 17. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 17. CR ( 1) C 2 /114. BD*( 1) C 3 - H 9 0.66 10.53 0.074 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.63 10.76 0.118 18. CR ( 1) C 3 / 53. RY*( 2) C 4 1.63 10.76 0.118 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 8 0.66 10.53 0.074 18. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 18. CR ( 1) C 3 /117. BD*( 1) C 4 - H 10 0.65 10.53 0.074 19. CR ( 1) C 4 / 43. RY*( 2) C 3 1.63 10.76 0.118 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.63 10.76 0.118 19. CR ( 1) C 4 /110. BD*( 1) C 2 - C 3 0.72 10.63 0.078 19. CR ( 1) C 4 /114. BD*( 1) C 3 - H 9 0.65 10.53 0.074 19. CR ( 1) C 4 /118. BD*( 1) C 5 - C 6 0.72 10.63 0.078 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.65 10.53 0.074 20. CR ( 1) C 5 / 53. RY*( 2) C 4 1.63 10.76 0.118 20. CR ( 1) C 5 / 73. RY*( 2) C 6 1.63 10.76 0.118 20. CR ( 1) C 5 /107. BD*( 1) C 1 - C 6 0.72 10.63 0.078 20. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.72 10.63 0.078 20. CR ( 1) C 5 /117. BD*( 1) C 4 - H 10 0.66 10.53 0.074 20. CR ( 1) C 5 /120. BD*( 1) C 6 - H 12 0.65 10.53 0.074 21. CR ( 1) C 6 / 23. RY*( 2) C 1 1.63 10.76 0.118 21. CR ( 1) C 6 / 63. RY*( 2) C 5 1.63 10.76 0.118 21. CR ( 1) C 6 /106. BD*( 1) C 1 - C 2 0.72 10.63 0.078 21. CR ( 1) C 6 /109. BD*( 1) C 1 - H 7 0.65 10.53 0.074 21. CR ( 1) C 6 /115. BD*( 1) C 4 - C 5 0.72 10.63 0.078 21. CR ( 1) C 6 /119. BD*( 1) C 5 - H 11 0.65 10.53 0.074 108. BD*( 2) C 1 - C 6 / 25. RY*( 4) C 1 1.71 0.72 0.077 108. BD*( 2) C 1 - C 6 / 75. RY*( 4) C 6 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 35. RY*( 4) C 2 1.71 0.72 0.077 111. BD*( 2) C 2 - C 3 / 45. RY*( 4) C 3 1.71 0.72 0.077 116. BD*( 2) C 4 - C 5 / 55. RY*( 4) C 4 1.70 0.72 0.077 116. BD*( 2) C 4 - C 5 / 65. RY*( 4) C 5 1.71 0.72 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6) 1. BD ( 1) C 1 - C 2 1.98117 -0.68507 110(g),107(g),114(v),120(v) 73(v),43(v),109(g),112(g) 42(v),72(v) 2. BD ( 1) C 1 - C 6 1.98118 -0.68522 106(g),118(g),119(v),112(v) 33(v),63(v),120(g),109(g) 32(v),62(v) 3. BD ( 2) C 1 - C 6 1.66539 -0.24261 116(v),111(v),65(v),35(v) 4. BD ( 1) C 1 - H 7 1.98285 -0.51301 118(v),110(v),72(v),32(v) 107(g),106(g) 5. BD ( 1) C 2 - C 3 1.98118 -0.68524 106(g),113(g),109(v),117(v) 53(v),23(v),114(g),112(g) 22(v),52(v) 6. BD ( 2) C 2 - C 3 1.66539 -0.24261 116(v),108(v),55(v),25(v) 7. BD ( 1) C 2 - H 8 1.98284 -0.51299 113(v),107(v),42(v),22(v) 110(g),106(g) 8. BD ( 1) C 3 - C 4 1.98117 -0.68506 115(g),110(g),112(v),119(v) 33(v),63(v),114(g),117(g) 32(v),62(v) 9. BD ( 1) C 3 - H 9 1.98284 -0.51301 106(v),115(v),32(v),52(v) 110(g),113(g) 10. BD ( 1) C 4 - C 5 1.98118 -0.68524 118(g),113(g),120(v),114(v) 43(v),73(v),117(g),119(g) 72(v),42(v) 11. BD ( 2) C 4 - C 5 1.66535 -0.24260 108(v),111(v),45(v),75(v) 12. BD ( 1) C 4 - H 10 1.98285 -0.51301 118(v),110(v),62(v),42(v) 115(g),113(g) 13. BD ( 1) C 5 - C 6 1.98117 -0.68508 115(g),107(g),117(v),109(v) 23(v),53(v),119(g),120(g) 52(v),22(v) 14. BD ( 1) C 5 - H 11 1.98284 -0.51299 113(v),107(v),52(v),72(v) 115(g),118(g) 15. BD ( 1) C 6 - H 12 1.98284 -0.51300 106(v),115(v),22(v),62(v) 107(g),118(g) 16. CR ( 1) C 1 1.99911 -10.04258 73(v),33(v),118(v),110(v) 120(v),112(v) 17. CR ( 1) C 2 1.99911 -10.04257 43(v),23(v),113(v),107(v) 114(v),109(v) 18. CR ( 1) C 3 1.99911 -10.04258 33(v),53(v),106(v),115(v) 112(v),117(v) 19. CR ( 1) C 4 1.99911 -10.04258 63(v),43(v),118(v),110(v) 119(v),114(v) 20. CR ( 1) C 5 1.99911 -10.04257 53(v),73(v),113(v),107(v) 117(v),120(v) 21. CR ( 1) C 6 1.99911 -10.04258 23(v),63(v),106(v),115(v) 109(v),119(v) 22. RY*( 1) C 1 0.00485 1.27451 23. RY*( 2) C 1 0.00276 0.71390 24. RY*( 3) C 1 0.00060 1.92956 25. RY*( 4) C 1 0.00039 0.76084 26. RY*( 5) C 1 0.00023 1.10609 27. RY*( 6) C 1 0.00010 2.42445 28. RY*( 7) C 1 0.00005 3.51665 29. RY*( 8) C 1 0.00001 2.43928 30. RY*( 9) C 1 0.00000 1.78417 31. RY*( 10) C 1 0.00000 2.96249 32. RY*( 1) C 2 0.00485 1.27453 33. RY*( 2) C 2 0.00276 0.71393 34. RY*( 3) C 2 0.00060 1.92950 35. RY*( 4) C 2 0.00039 0.76090 36. RY*( 5) C 2 0.00023 1.10613 37. RY*( 6) C 2 0.00010 2.42445 38. RY*( 7) C 2 0.00005 3.51646 39. RY*( 8) C 2 0.00001 2.43878 40. RY*( 9) C 2 0.00000 1.78418 41. RY*( 10) C 2 0.00000 2.96316 42. RY*( 1) C 3 0.00485 1.27452 43. RY*( 2) C 3 0.00276 0.71392 44. RY*( 3) C 3 0.00060 1.92923 45. RY*( 4) C 3 0.00039 0.76125 46. RY*( 5) C 3 0.00023 1.10604 47. RY*( 6) C 3 0.00010 2.42445 48. RY*( 7) C 3 0.00005 3.51659 49. RY*( 8) C 3 0.00001 2.43997 50. RY*( 9) C 3 0.00000 1.78406 51. RY*( 10) C 3 0.00000 2.96187 52. RY*( 1) C 4 0.00485 1.27451 53. RY*( 2) C 4 0.00276 0.71390 54. RY*( 3) C 4 0.00060 1.92891 55. RY*( 4) C 4 0.00039 0.76149 56. RY*( 5) C 4 0.00023 1.10609 57. RY*( 6) C 4 0.00010 2.42446 58. RY*( 7) C 4 0.00005 3.51664 59. RY*( 8) C 4 0.00001 2.57570 60. RY*( 9) C 4 0.00000 1.78418 61. RY*( 10) C 4 0.00001 2.82609 62. RY*( 1) C 5 0.00485 1.27453 63. RY*( 2) C 5 0.00276 0.71393 64. RY*( 3) C 5 0.00060 1.92901 65. RY*( 4) C 5 0.00039 0.76140 66. RY*( 5) C 5 0.00023 1.10614 67. RY*( 6) C 5 0.00010 2.42445 68. RY*( 7) C 5 0.00005 3.51648 69. RY*( 8) C 5 0.00001 2.43879 70. RY*( 9) C 5 0.00000 1.78419 71. RY*( 10) C 5 0.00000 2.96314 72. RY*( 1) C 6 0.00485 1.27452 73. RY*( 2) C 6 0.00276 0.71392 74. RY*( 3) C 6 0.00060 1.92940 75. RY*( 4) C 6 0.00039 0.76108 76. RY*( 5) C 6 0.00023 1.10605 77. RY*( 6) C 6 0.00010 2.42445 78. RY*( 7) C 6 0.00005 3.51656 79. RY*( 8) C 6 0.00001 2.43994 80. RY*( 9) C 6 0.00000 1.78406 81. RY*( 10) C 6 0.00000 2.96191 82. RY*( 1) H 7 0.00079 0.57448 83. RY*( 2) H 7 0.00011 2.23686 84. RY*( 3) H 7 0.00006 2.54157 85. RY*( 4) H 7 0.00001 3.02485 86. RY*( 1) H 8 0.00079 0.57450 87. RY*( 2) H 8 0.00011 2.23687 88. RY*( 3) H 8 0.00006 2.54159 89. RY*( 4) H 8 0.00001 3.02484 90. RY*( 1) H 9 0.00079 0.57447 91. RY*( 2) H 9 0.00011 2.23687 92. RY*( 3) H 9 0.00006 2.54159 93. RY*( 4) H 9 0.00001 3.02487 94. RY*( 1) H 10 0.00079 0.57448 95. RY*( 2) H 10 0.00011 2.23686 96. RY*( 3) H 10 0.00006 2.54158 97. RY*( 4) H 10 0.00001 3.02486 98. RY*( 1) H 11 0.00079 0.57450 99. RY*( 2) H 11 0.00011 2.23687 100. RY*( 3) H 11 0.00006 2.54159 101. RY*( 4) H 11 0.00001 3.02485 102. RY*( 1) H 12 0.00079 0.57447 103. RY*( 2) H 12 0.00011 2.23686 104. RY*( 3) H 12 0.00006 2.54158 105. RY*( 4) H 12 0.00001 3.02485 106. BD*( 1) C 1 - C 2 0.01585 0.58513 107. BD*( 1) C 1 - C 6 0.01584 0.58537 108. BD*( 2) C 1 - C 6 0.33243 0.03868 111(v),116(v),25(g),75(g) 109. BD*( 1) C 1 - H 7 0.01217 0.48983 110. BD*( 1) C 2 - C 3 0.01584 0.58541 111. BD*( 2) C 2 - C 3 0.33242 0.03869 116(v),108(v),35(g),45(g) 112. BD*( 1) C 2 - H 8 0.01217 0.48982 113. BD*( 1) C 3 - C 4 0.01585 0.58509 114. BD*( 1) C 3 - H 9 0.01217 0.48984 115. BD*( 1) C 4 - C 5 0.01584 0.58542 116. BD*( 2) C 4 - C 5 0.33240 0.03869 111(v),108(v),65(g),55(g) 117. BD*( 1) C 4 - H 10 0.01217 0.48984 118. BD*( 1) C 5 - C 6 0.01585 0.58513 119. BD*( 1) C 5 - H 11 0.01217 0.48983 120. BD*( 1) C 6 - H 12 0.01217 0.48983 ------------------------------- Total Lewis 40.77488 ( 97.0830%) Valence non-Lewis 1.16533 ( 2.7746%) Rydberg non-Lewis 0.05979 ( 0.1424%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -34.1539 -25.0251 -5.9789 -0.0005 -0.0002 0.0007 Low frequencies --- 412.0873 414.7255 619.8764 Diagonal vibrational polarizability: 0.5154941 0.5153270 5.7314334 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 A A A Frequencies -- 412.0873 414.7255 619.8764 Red. masses -- 2.9403 2.9348 6.0803 Frc consts -- 0.2942 0.2974 1.3765 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 0.20 0.00 0.00 0.13 0.34 -0.05 0.00 2 6 0.00 0.00 -0.22 0.00 0.00 0.11 0.03 0.29 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.24 -0.06 0.15 0.00 4 6 0.00 0.00 0.20 0.00 0.00 0.13 -0.34 0.05 0.00 5 6 0.00 0.00 -0.22 0.00 0.00 0.11 -0.03 -0.29 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.24 0.06 -0.15 0.00 7 1 0.00 0.00 0.44 0.00 0.00 0.29 0.30 -0.17 0.00 8 1 0.00 0.00 -0.47 0.00 0.00 0.24 -0.20 0.23 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.52 0.20 -0.12 0.00 10 1 0.00 0.00 0.44 0.00 0.00 0.29 -0.30 0.17 0.00 11 1 0.00 0.00 -0.47 0.00 0.00 0.24 0.20 -0.23 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.52 -0.20 0.12 0.00 4 5 6 A A A Frequencies -- 620.2193 695.0786 718.4742 Red. masses -- 6.0784 1.0848 3.8613 Frc consts -- 1.3776 0.3088 1.1744 IR Inten -- 0.0000 102.8957 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.17 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.17 -0.20 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 0.28 0.22 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.07 0.17 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.17 0.20 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 -0.28 -0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.18 0.17 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 -0.11 -0.26 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.23 0.27 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.18 -0.17 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.11 0.26 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.23 -0.27 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 869.5811 869.9007 982.8625 Red. masses -- 1.2476 1.2476 1.3598 Frc consts -- 0.5558 0.5562 0.7739 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 0.03 0.00 0.00 -0.08 0.00 0.00 0.08 2 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.10 3 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.02 4 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.08 5 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.10 6 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.02 7 1 0.00 0.00 -0.18 0.00 0.00 0.54 0.00 0.00 -0.42 8 1 0.00 0.00 0.38 0.00 0.00 0.43 0.00 0.00 0.54 9 1 0.00 0.00 0.56 0.00 0.00 -0.11 0.00 0.00 -0.12 10 1 0.00 0.00 0.18 0.00 0.00 -0.54 0.00 0.00 -0.42 11 1 0.00 0.00 -0.38 0.00 0.00 -0.43 0.00 0.00 0.54 12 1 0.00 0.00 -0.56 0.00 0.00 0.11 0.00 0.00 -0.12 10 11 12 A A A Frequencies -- 983.5677 1016.3464 1019.0248 Red. masses -- 1.3607 6.5407 6.0150 Frc consts -- 0.7756 3.9807 3.6800 IR Inten -- 0.0000 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.28 -0.08 0.00 -0.26 0.08 0.00 2 6 0.00 0.00 -0.03 -0.07 0.28 0.00 -0.06 0.27 0.00 3 6 0.00 0.00 0.10 -0.21 -0.20 0.00 0.20 0.19 0.00 4 6 0.00 0.00 -0.07 0.28 -0.08 0.00 0.26 -0.08 0.00 5 6 0.00 0.00 -0.03 -0.07 0.28 0.00 0.06 -0.27 0.00 6 6 0.00 0.00 0.10 -0.21 -0.20 0.00 -0.20 -0.19 0.00 7 1 0.00 0.00 0.38 0.27 -0.08 0.00 -0.29 0.09 0.00 8 1 0.00 0.00 0.17 -0.06 0.28 0.00 -0.07 0.29 0.00 9 1 0.00 0.00 -0.55 -0.21 -0.20 0.00 0.22 0.21 0.00 10 1 0.00 0.00 0.38 0.27 -0.08 0.00 0.29 -0.09 0.00 11 1 0.00 0.00 0.17 -0.06 0.28 0.00 0.07 -0.29 0.00 12 1 0.00 0.00 -0.55 -0.21 -0.20 0.00 -0.22 -0.21 0.00 13 14 15 A A A Frequencies -- 1020.4444 1065.8301 1066.2764 Red. masses -- 1.2246 1.6844 1.6841 Frc consts -- 0.7513 1.1274 1.1282 IR Inten -- 0.0000 8.3372 8.2301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.06 -0.08 0.00 -0.10 -0.03 0.00 2 6 0.00 0.00 0.06 -0.08 0.01 0.00 -0.01 0.12 0.00 3 6 0.00 0.00 -0.06 0.07 0.09 0.00 0.08 -0.04 0.00 4 6 0.00 0.00 0.06 0.06 -0.08 0.00 -0.10 -0.03 0.00 5 6 0.00 0.00 -0.06 -0.08 0.01 0.00 -0.01 0.12 0.00 6 6 0.00 0.00 0.06 0.07 0.09 0.00 0.08 -0.04 0.00 7 1 0.00 0.00 0.40 -0.02 -0.39 0.00 -0.20 -0.35 0.00 8 1 0.00 0.00 -0.40 -0.52 -0.09 0.00 0.10 0.15 0.00 9 1 0.00 0.00 0.41 -0.01 0.19 0.00 0.38 -0.36 0.00 10 1 0.00 0.00 -0.40 -0.02 -0.39 0.00 -0.20 -0.35 0.00 11 1 0.00 0.00 0.40 -0.52 -0.09 0.00 0.10 0.15 0.00 12 1 0.00 0.00 -0.41 -0.01 0.19 0.00 0.38 -0.36 0.00 16 17 18 A A A Frequencies -- 1174.9931 1197.6827 1197.8028 Red. masses -- 1.0686 1.1299 1.1305 Frc consts -- 0.8693 0.9550 0.9557 IR Inten -- 0.0003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.02 0.06 0.00 2 6 0.03 0.01 0.00 0.05 0.01 0.00 -0.03 0.00 0.00 3 6 -0.02 0.02 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 4 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 5 6 0.03 0.01 0.00 -0.05 -0.01 0.00 0.03 0.00 0.00 6 6 -0.02 0.02 0.00 0.04 -0.04 0.00 0.02 -0.02 0.00 7 1 -0.12 -0.39 0.00 0.01 0.02 0.00 0.17 0.55 0.00 8 1 0.40 0.09 0.00 0.48 0.11 0.00 -0.30 -0.07 0.00 9 1 -0.28 0.30 0.00 -0.34 0.37 0.00 -0.19 0.20 0.00 10 1 -0.12 -0.39 0.00 -0.01 -0.02 0.00 -0.17 -0.55 0.00 11 1 0.40 0.09 0.00 -0.47 -0.11 0.00 0.30 0.07 0.00 12 1 -0.28 0.30 0.00 0.34 -0.37 0.00 0.19 -0.20 0.00 19 20 21 A A A Frequencies -- 1357.4780 1381.4513 1523.4629 Red. masses -- 7.1530 1.2476 2.0383 Frc consts -- 7.7661 1.4028 2.7873 IR Inten -- 0.0001 0.0000 11.2327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.29 0.00 -0.02 -0.06 0.00 -0.06 0.10 0.00 2 6 0.30 0.07 0.00 -0.06 -0.01 0.00 0.15 0.03 0.00 3 6 -0.21 0.22 0.00 -0.04 0.04 0.00 -0.01 -0.11 0.00 4 6 -0.09 -0.29 0.00 0.02 0.06 0.00 -0.06 0.10 0.00 5 6 0.30 0.07 0.00 0.06 0.01 0.00 0.15 0.03 0.00 6 6 -0.21 0.22 0.00 0.04 -0.04 0.00 -0.01 -0.11 0.00 7 1 0.08 0.26 0.00 0.12 0.39 0.00 -0.18 -0.24 0.00 8 1 -0.27 -0.06 0.00 0.39 0.09 0.00 -0.52 -0.12 0.00 9 1 0.18 -0.20 0.00 0.28 -0.29 0.00 -0.25 0.12 0.00 10 1 0.08 0.26 0.00 -0.12 -0.39 0.00 -0.18 -0.24 0.00 11 1 -0.27 -0.06 0.00 -0.39 -0.09 0.00 -0.52 -0.12 0.00 12 1 0.18 -0.20 0.00 -0.28 0.29 0.00 -0.25 0.12 0.00 22 23 24 A A A Frequencies -- 1524.0342 1652.1020 1652.4665 Red. masses -- 2.0368 5.4754 5.4875 Frc consts -- 2.7873 8.8053 8.8286 IR Inten -- 11.1864 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.11 0.00 0.13 0.30 0.00 0.12 -0.12 0.00 2 6 0.02 -0.09 0.00 -0.20 -0.16 0.00 -0.26 0.05 0.00 3 6 -0.12 0.06 0.00 0.04 0.17 0.00 0.25 -0.21 0.00 4 6 0.08 0.11 0.00 -0.13 -0.30 0.00 -0.12 0.12 0.00 5 6 0.02 -0.09 0.00 0.20 0.16 0.00 0.26 -0.05 0.00 6 6 -0.12 0.06 0.00 -0.04 -0.17 0.00 -0.25 0.21 0.00 7 1 -0.08 -0.46 0.00 -0.08 -0.39 0.00 0.19 0.04 0.00 8 1 0.03 -0.11 0.00 0.30 -0.06 0.00 0.26 0.18 0.00 9 1 0.28 -0.38 0.00 0.20 0.03 0.00 -0.23 0.32 0.00 10 1 -0.08 -0.46 0.00 0.08 0.40 0.00 -0.18 -0.04 0.00 11 1 0.03 -0.11 0.00 -0.30 0.06 0.00 -0.26 -0.18 0.00 12 1 0.28 -0.38 0.00 -0.20 -0.02 0.00 0.23 -0.32 0.00 25 26 27 A A A Frequencies -- 3178.3724 3186.6329 3187.0076 Red. masses -- 1.0838 1.0876 1.0876 Frc consts -- 6.4507 6.5070 6.5087 IR Inten -- 0.0105 0.0001 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 2 6 0.01 -0.03 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 3 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 4 6 -0.03 0.01 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 5 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 6 6 0.02 0.02 0.00 0.00 0.00 0.00 0.04 0.03 0.00 7 1 0.39 -0.12 0.00 0.45 -0.14 0.00 0.32 -0.09 0.00 8 1 -0.09 0.40 0.00 -0.12 0.51 0.00 0.06 -0.25 0.00 9 1 -0.29 -0.27 0.00 -0.03 -0.03 0.00 0.42 0.39 0.00 10 1 0.39 -0.12 0.00 -0.45 0.14 0.00 -0.32 0.10 0.00 11 1 -0.09 0.40 0.00 0.12 -0.51 0.00 -0.05 0.24 0.00 12 1 -0.29 -0.27 0.00 0.03 0.03 0.00 -0.42 -0.39 0.00 28 29 30 A A A Frequencies -- 3200.9251 3201.3453 3211.9943 Red. masses -- 1.0955 1.0955 1.0997 Frc consts -- 6.6130 6.6147 6.6847 IR Inten -- 72.1298 72.0398 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 -0.01 0.00 0.04 -0.01 0.00 2 6 -0.01 0.04 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.03 -0.03 0.00 4 6 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.04 0.01 0.00 5 6 -0.01 0.04 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 6 6 0.00 0.00 0.00 0.04 0.04 0.00 0.03 0.03 0.00 7 1 0.47 -0.14 0.00 -0.29 0.09 0.00 -0.38 0.12 0.00 8 1 0.11 -0.50 0.00 0.06 -0.25 0.00 -0.09 0.39 0.00 9 1 -0.02 -0.01 0.00 -0.42 -0.40 0.00 0.30 0.28 0.00 10 1 0.47 -0.14 0.00 -0.29 0.09 0.00 0.39 -0.12 0.00 11 1 0.11 -0.50 0.00 0.06 -0.26 0.00 0.09 -0.39 0.00 12 1 -0.02 -0.01 0.00 -0.42 -0.40 0.00 -0.30 -0.28 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.12935 317.13829 634.26765 X 0.99935 0.03602 0.00000 Y -0.03602 0.99935 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27312 0.27311 0.13656 Rotational constants (GHZ): 5.69087 5.69071 2.84539 Zero-point vibrational energy 264386.9 (Joules/Mol) 63.19000 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 592.90 596.70 891.86 892.36 1000.06 (Kelvin) 1033.72 1251.13 1251.59 1414.12 1415.13 1462.29 1466.15 1468.19 1533.49 1534.13 1690.55 1723.20 1723.37 1953.11 1987.60 2191.92 2192.74 2377.00 2377.53 4572.96 4584.85 4585.39 4605.41 4606.02 4621.34 Zero-point correction= 0.100700 (Hartree/Particle) Thermal correction to Energy= 0.105087 Thermal correction to Enthalpy= 0.106031 Thermal correction to Gibbs Free Energy= 0.073237 Sum of electronic and zero-point Energies= -232.160056 Sum of electronic and thermal Energies= -232.155669 Sum of electronic and thermal Enthalpies= -232.154725 Sum of electronic and thermal Free Energies= -232.187519 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.943 17.121 69.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.659 Vibrational 64.165 11.159 4.382 Vibration 1 0.776 1.444 0.919 Vibration 2 0.778 1.438 0.910 Vibration 3 0.980 0.990 0.417 Vibration 4 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.205703D-33 -33.686759 -77.566630 Total V=0 0.428327D+13 12.631775 29.085737 Vib (Bot) 0.839511D-46 -46.075974 -106.093850 Vib (Bot) 1 0.428660D+00 -0.367887 -0.847090 Vib (Bot) 2 0.425088D+00 -0.371522 -0.855460 Vib (Bot) 3 0.235950D+00 -0.627180 -1.444135 Vib (Bot) 4 0.235734D+00 -0.627577 -1.445050 Vib (V=0) 0.174808D+01 0.242561 0.558517 Vib (V=0) 1 0.115860D+01 0.063932 0.147210 Vib (V=0) 2 0.115628D+01 0.063062 0.145205 Vib (V=0) 3 0.105288D+01 0.022377 0.051526 Vib (V=0) 4 0.105278D+01 0.022339 0.051439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904118D+05 4.956225 11.412130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952893 -0.000370448 -0.000002647 2 6 -0.000327907 -0.000993676 -0.000014015 3 6 0.000815746 -0.000687468 0.000010843 4 6 0.001005051 0.000189146 -0.000000462 5 6 0.000146877 0.001035358 -0.000015097 6 6 -0.000694056 0.000823434 0.000014996 7 1 -0.000173216 -0.000052107 0.000003563 8 1 -0.000030673 -0.000169426 0.000000265 9 1 0.000117266 -0.000131713 0.000002635 10 1 0.000171503 0.000071943 -0.000001242 11 1 0.000048413 0.000170079 0.000004441 12 1 -0.000126112 0.000114878 -0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035358 RMS 0.000433547 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 --- 0.01474 0.01487 0.02890 0.03284 0.05036 Eigenvalues --- 0.05038 0.05347 0.06375 0.06382 0.07814 Eigenvalues --- 0.07840 0.10339 0.10349 0.17868 0.18954 Eigenvalues --- 0.19279 0.19384 0.19757 0.28351 0.39415 Eigenvalues --- 0.39423 0.68139 0.68151 0.82407 0.95354 Eigenvalues --- 1.03847 1.11370 1.11422 1.29160 1.29226 Angle between quadratic step and forces= 40.29 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000001 -0.000013 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.52422 -0.00095 0.00000 -0.00214 -0.00215 -2.52637 Y1 -0.76797 -0.00037 0.00000 -0.00071 -0.00070 -0.76867 Z1 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 X2 -0.59681 -0.00033 0.00000 -0.00061 -0.00062 -0.59743 Y2 -2.57001 -0.00099 0.00000 -0.00227 -0.00227 -2.57227 Z2 0.00013 -0.00001 0.00000 -0.00014 -0.00015 -0.00003 X3 1.92716 0.00082 0.00000 0.00184 0.00183 1.92899 Y3 -1.80204 -0.00069 0.00000 -0.00168 -0.00169 -1.80373 Z3 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00002 X4 2.52416 0.00101 0.00000 0.00221 0.00221 2.52637 Y4 0.76818 0.00019 0.00000 0.00050 0.00048 0.76867 Z4 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 X5 0.59703 0.00015 0.00000 0.00040 0.00041 0.59744 Y5 2.56995 0.00104 0.00000 0.00232 0.00232 2.57227 Z5 0.00012 -0.00002 0.00000 -0.00012 -0.00014 -0.00002 X6 -1.92731 -0.00069 0.00000 -0.00169 -0.00168 -1.92899 Y6 1.80189 0.00082 0.00000 0.00183 0.00184 1.80373 Z6 -0.00011 0.00001 0.00000 0.00010 0.00009 -0.00002 X7 -4.48765 -0.00017 0.00000 -0.00256 -0.00256 -4.49021 Y7 -1.36557 -0.00005 0.00000 -0.00087 -0.00085 -1.36642 Z7 -0.00012 0.00000 0.00000 0.00011 0.00010 -0.00002 X8 -1.06141 -0.00003 0.00000 -0.00052 -0.00054 -1.06196 Y8 -4.56911 -0.00017 0.00000 -0.00271 -0.00271 -4.57182 Z8 0.00015 0.00000 0.00000 -0.00016 -0.00018 -0.00003 X9 3.42648 0.00012 0.00000 0.00197 0.00196 3.42844 Y9 -3.20353 -0.00013 0.00000 -0.00215 -0.00216 -3.20570 Z9 -0.00028 0.00000 0.00000 0.00027 0.00025 -0.00003 X10 4.48773 0.00017 0.00000 0.00248 0.00249 4.49021 Y10 1.36529 0.00007 0.00000 0.00116 0.00114 1.36642 Z10 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 X11 1.06116 0.00005 0.00000 0.00078 0.00080 1.06196 Y11 4.56915 0.00017 0.00000 0.00267 0.00266 4.57181 Z11 0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00002 X12 -3.42630 -0.00013 0.00000 -0.00216 -0.00215 -3.42844 Y12 3.20376 0.00011 0.00000 0.00192 0.00194 3.20569 Z12 -0.00011 0.00000 0.00000 0.00011 0.00010 -0.00001 Item Value Threshold Converged? Maximum Force 0.001035 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.002708 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-8.923381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RB3LYP|6-31G(d,p)|C6H6|NS3516|03-M ay-2018|0||# freq b3lyp/6-31g(d,p) scrf pop=(nbo,full) geom=connectivi ty||benzene frequency and MOs||0,1|C,-1.335761,-0.406391,0.000004|C,-0 .31582,-1.359989,0.000067|C,1.01981,-0.9536,-0.000055|C,1.335726,0.406 504,0.000008|C,0.315934,1.35996,0.000061|C,-1.019889,0.953518,-0.00005 7|H,-2.374763,-0.72263,-0.000065|H,-0.561676,-2.417868,0.000078|H,1.81 3217,-1.695237,-0.000148|H,2.374802,0.722479,0.000009|H,0.561541,2.417 89,0.000015|H,-1.813119,1.695355,-0.000059||Version=EM64W-G09RevD.01|S tate=1-A|HF=-232.2607559|RMSD=2.072e-010|RMSF=4.335e-004|ZeroPoint=0.1 006997|Thermal=0.1050867|Dipole=0.000006,-0.0000005,-0.000048|DipoleDe riv=0.1277713,0.0616051,0.0000222,0.0612906,-0.0566602,-0.0000018,0.00 0065,-0.0000016,-0.1277417,-0.0640476,0.0484511,-0.0000107,0.0491058,0 .1342639,-0.0000293,0.000002,0.0000196,-0.1281904,0.0412281,-0.1098315 ,-0.0000387,-0.1101834,0.0277702,0.000031,-0.0000243,0.0000129,-0.1277 299,0.1277527,0.0616276,0.0000026,0.061304,-0.0566517,0.0000075,0.0000 286,0.0000212,-0.1277432,-0.0640345,0.048464,0.0000067,0.0491342,0.134 2475,0.0000067,-0.0000159,-0.0001043,-0.1281885,0.0412551,-0.1098306,0 .0000172,-0.1101883,0.0277542,-0.0000117,-0.0000608,0.0000627,-0.12773 19,-0.1309851,-0.0646712,-0.0000061,-0.0649321,0.0608894,0.000002,-0.0 000331,0.0000108,0.1278914,0.0690427,-0.0512468,0.0000053,-0.0508445,- 0.1391628,0.0000132,0.0000005,-0.0000364,0.1278979,-0.0430414,0.115647 6,0.0000164,0.115495,-0.0270708,-0.0000129,0.000005,0.0000082,0.127873 3,-0.1310029,-0.0646573,0.0000009,-0.0648723,0.0609162,-0.000004,0.000 0051,-0.0000165,0.1278919,0.06906,-0.0511862,-0.000004,-0.0508293,-0.1 391815,-0.0000087,0.0000028,0.0000585,0.1278978,-0.0429984,0.1156282,- 0.0000116,0.1155204,-0.0271144,0.0000082,0.0000251,-0.0000351,0.127873 2|Polar=95.44958,-0.0217286,95.476005,0.0000028,0.0000288,25.2288897|P G=C01 [X(C6H6)]|NImag=0||0.73744811,0.02039034,0.67798698,0.00002847,- 0.00001931,0.13334043,-0.24193182,0.07296041,-0.00001361,0.67548070,0. 13923335,-0.22766216,0.00001091,0.01602445,0.73987954,-0.00000956,0.00 000794,-0.06151734,-0.00001762,-0.00001861,0.13330918,-0.05119627,0.05 159841,0.00000237,-0.32379407,-0.09252353,0.00002577,0.71112548,0.0024 5719,0.05902628,-0.00000072,-0.02628282,-0.14669040,0.00000577,-0.0356 5112,0.70519719,-0.00000082,0.00000074,0.00763521,0.00002838,0.0000061 0,-0.06211311,-0.00004513,0.00002493,0.13375105,-0.00636844,0.01918569 ,-0.00000073,0.00807364,-0.03666404,-0.00000162,-0.13973388,-0.0801484 8,-0.00000025,0.73774465,0.01918117,-0.06370772,0.00000204,-0.08577263 ,-0.00013083,-0.00000018,-0.01389054,-0.33034868,-0.00001507,0.0199709 6,0.67771514,0.00000059,-0.00000210,-0.00794130,0.00000062,0.00000293, 0.00761190,-0.00000114,-0.00001542,-0.06215021,-0.00000817,0.00002449, 0.13333749,0.00806916,-0.08577307,0.00000053,-0.06597738,0.01518367,0. 00000117,0.05492345,0.05871165,-0.00000153,-0.24218656,0.07321857,0.00 000970,0.67526934,-0.03666462,-0.00012669,-0.00000367,0.01518829,-0.00 410567,-0.00000011,0.00955679,-0.04723599,-0.00000188,0.13948574,-0.22 788209,-0.00000846,0.01557556,0.74011659,0.00000228,-0.00000092,0.0076 1194,-0.00000110,0.00000042,-0.00794445,-0.00000013,-0.00000152,0.0076 8039,0.00000673,-0.00000486,-0.06147966,0.00001451,0.00000190,0.133305 60,-0.13974075,-0.01400413,0.,0.05492096,0.00956027,-0.00000101,-0.032 96796,-0.03428454,0.00000063,-0.05119812,0.05159504,-0.00000180,-0.323 35738,-0.09238751,-0.00002304,0.71062072,-0.08025394,-0.33080205,0.000 01290,0.05871478,-0.04723278,0.00000085,-0.03428894,-0.03719429,0.0000 0077,0.00245385,0.05902803,0.00000212,-0.02614047,-0.14666485,-0.00000 476,-0.03567744,0.70568380,0.00000079,0.00001161,-0.06211353,-0.000000 08,0.00000153,0.00768023,-0.00000075,-0.00000069,-0.00784794,0.0000010 6,0.00000099,0.00763525,-0.00002431,-0.00000640,-0.06214875,0.00002549 ,-0.00000681,0.13375244,-0.31531284,-0.07782255,-0.00001751,-0.0172701 7,-0.00955622,-0.00000055,-0.00107738,0.00420643,-0.00000077,0.0004784 2,0.00052365,0.00000006,0.00172540,-0.00118546,-0.00000057,-0.00295838 ,0.00062427,-0.00000038,0.33392035,-0.07779973,-0.08358457,-0.00000239 ,0.02200443,0.01038887,0.00000052,0.00298561,-0.00276828,0.00000035,0. 00052342,-0.00109218,0.00000002,0.00002968,-0.00556481,0.00000077,-0.0 3096798,-0.00396121,-0.00000178,0.08393502,0.08395267,-0.00002024,-0.0 0000236,-0.03663698,0.00000073,-0.00000202,0.00281331,-0.00000092,-0.0 0000031,0.00723960,-0.00000035,0.00000139,-0.00048962,0.00000084,0.000 00041,0.00724118,0.00000135,-0.00000037,0.00282453,0.00001870,0.000003 39,0.02584222,0.00939664,0.02379800,-0.00000020,-0.07402759,-0.0614992 3,0.00000229,-0.00191415,-0.03087163,-0.00000039,-0.00545529,-0.000453 75,0.00000092,-0.00115515,0.00041507,-0.00000002,-0.00324393,0.0028347 4,0.00000003,0.00109443,-0.00058324,-0.00000005,0.07369871,-0.00776754 ,-0.01631155,-0.00000007,-0.06150117,-0.32472635,0.00000375,0.00069098 ,-0.00496730,-0.00000029,-0.00166430,0.00161531,0.00000037,0.00041643, 0.00053849,-0.00000009,0.00405231,-0.00061705,0.00000036,0.00003102,0. 00104364,-0.00000009,0.06633855,0.34407177,-0.00000041,0.00000181,0.00 281716,0.00000226,0.00000050,-0.03662869,-0.00000046,0.00000199,0.0028 3019,0.00000146,0.00000019,0.00724506,0.00000066,-0.00000078,-0.000490 26,-0.00000153,-0.00000032,0.00723896,0.00000042,-0.00000009,-0.004043 21,-0.00000200,-0.00000394,0.02581365,-0.00424454,-0.00347588,0.000001 20,-0.01681051,0.02293550,0.00000126,-0.20891215,0.13933756,0.00001951 ,0.00885707,-0.00692529,-0.00000069,0.00076659,-0.00192338,0.00000072, -0.00024798,-0.00093211,-0.00000009,-0.00104290,0.00118234,-0.00000018 ,0.00128612,-0.00015335,-0.00000050,0.21913791,-0.00225909,0.00040617, -0.00000027,-0.00864189,0.00991779,0.00000063,0.13938034,-0.19006043,- 0.00001644,0.02462603,-0.01574840,-0.00000178,-0.00313822,-0.00461232, -0.00000058,-0.00094056,-0.00038035,0.00000008,-0.00048150,0.00038728, -0.00000018,0.00046676,0.00084103,0.00000026,-0.15030296,0.19881764,0. 00000104,0.00000069,0.00724230,0.00000061,-0.00000225,0.00280250,0.000 01923,-0.00001555,-0.03660574,0.00000096,-0.00000123,0.00281127,-0.000 00128,-0.00000041,0.00723560,0.00000005,0.00000093,-0.00048789,0.00000 015,-0.00000033,0.00029349,-0.00000026,-0.00000008,-0.00405920,-0.0000 2071,0.00001799,0.02584819,0.00047819,0.00052348,0.,0.00172425,-0.0011 8656,0.,-0.00296245,0.00062458,0.00000011,-0.31536239,-0.07777076,0.00 000105,-0.01726689,-0.00955442,-0.00000019,-0.00107472,0.00420557,0.00 000034,-0.00010126,-0.00011786,-0.00000002,-0.00027484,0.00003753,0.,0 .00081931,-0.00019408,-0.00000003,0.33396902,0.00052426,-0.00109196,0. ,0.00002841,-0.00556692,-0.00000079,-0.03096942,-0.00396258,0.00000082 ,-0.07774396,-0.08354546,-0.00000247,0.02200521,0.01039051,0.00000014, 0.00298460,-0.00276755,-0.00000064,-0.00011770,0.00024677,0.00000006,- 0.00162792,-0.00038220,0.00000029,0.00043554,0.00133374,0.00000030,0.0 8388270,0.08391464,0.00000052,-0.00000150,-0.00048961,-0.00000124,-0.0 0000044,0.00723501,-0.00000013,0.00000205,0.00282314,0.00000094,-0.000 00392,-0.03663552,0.00000042,0.00000150,0.00281502,0.00000088,0.000000 37,0.00724585,0.00000011,-0.00000005,-0.00131158,-0.00000016,0.,0.0002 9397,-0.00000044,0.00000026,-0.00406251,-0.00000098,0.00000184,0.02584 055,-0.00545729,-0.00045510,-0.00000098,-0.00115499,0.00041595,0.,-0.0 0324307,0.00283374,0.00000022,0.00939829,0.02379921,-0.00000034,-0.073 99850,-0.06144345,0.00000078,-0.00191508,-0.03087210,0.00000110,-0.000 27474,-0.00162790,0.00000008,0.00026148,-0.00009239,0.00000004,0.00033 350,0.00127531,0.00000019,0.00109461,-0.00058416,-0.00000004,0.0736701 7,-0.00166538,0.00161403,0.00000011,0.00041636,0.00053830,0.00000001,0 .00405143,-0.00061475,0.,-0.00776592,-0.01630896,0.00000060,-0.0614482 6,-0.32476786,0.00000978,0.00069165,-0.00497052,0.00000055,0.00003753, -0.00038226,0.00000005,-0.00009256,-0.00011657,-0.00000004,-0.00038799 ,-0.00098920,-0.00000006,0.00003122,0.00104378,-0.00000019,0.06628489, 0.34411284,-0.00000137,0.00000008,0.00723886,-0.00000061,0.00000060,-0 .00049028,0.00000141,0.00000040,0.00724531,0.00000098,-0.00000290,0.00 281932,0.00000173,0.00001551,-0.03662726,-0.00000090,-0.00000311,0.002 82841,-0.00000005,-0.00000019,0.00029400,-0.00000004,-0.00000003,-0.00 131121,0.00000005,-0.00000004,0.00029356,-0.00000009,0.00000021,-0.004 04782,-0.00000128,-0.00001060,0.02581181,0.00885986,-0.00692559,0.0000 0044,0.00076698,-0.00192360,-0.00000013,-0.00024757,-0.00093257,0.0000 0003,-0.00424740,-0.00347565,-0.00000081,-0.01681209,0.02293740,0.0000 0003,-0.20883739,0.13933179,-0.00000319,0.00081908,0.00043621,0.000000 08,0.00033356,-0.00038807,0.00000007,0.00005757,0.00020984,0.00000006, -0.00104283,0.00118243,0.00000012,0.00128562,-0.00015297,0.00000017,0. 21906462,0.02462398,-0.01574674,0.00000047,-0.00313862,-0.00460939,0.0 0000020,-0.00094001,-0.00038076,-0.00000003,-0.00225899,0.00040584,-0. 00000028,-0.00864077,0.00991469,-0.00000029,0.13937828,-0.19012116,0.0 0000119,-0.00019449,0.00133408,0.00000004,0.00127522,-0.00098923,0.000 00013,0.00021000,0.00008706,0.,-0.00048140,0.00038723,0.00000006,0.000 46601,0.00084118,0.00000008,-0.15029921,0.19887721,-0.00000129,0.00000 331,0.00281286,0.00000168,0.00000033,0.00724174,-0.00000013,-0.0000009 2,-0.00048789,-0.00000101,-0.00000095,0.00723604,-0.00000244,0.0000023 9,0.00280065,-0.00000011,-0.00000256,-0.03660755,0.00000040,-0.0000002 2,-0.00406693,-0.00000012,0.00000009,0.00029358,-0.00000014,0.00000008 ,-0.00131157,-0.00000018,0.00000024,0.00029350,0.00000023,-0.00000022, -0.00405471,0.00000312,-0.00000156,0.02585026||0.00095289,0.00037045,0 .00000265,0.00032791,0.00099368,0.00001401,-0.00081575,0.00068747,-0.0 0001084,-0.00100505,-0.00018915,0.00000046,-0.00014688,-0.00103536,0.0 0001510,0.00069406,-0.00082343,-0.00001500,0.00017322,0.00005211,-0.00 000356,0.00003067,0.00016943,-0.00000027,-0.00011727,0.00013171,-0.000 00263,-0.00017150,-0.00007194,0.00000124,-0.00004841,-0.00017008,-0.00 000444,0.00012611,-0.00011488,0.00000328|||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 22:31:18 2018.