Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6568. 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=H:\2ndyearlab\JP_BBr3_freq.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- BBr3 Frequency -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br -1.74937 -1.01 0. Br 1.74937 -1.01 0. Br 0. 2.02 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 -1.749372 -1.009999 0.000000 3 35 0 1.749372 -1.009999 0.000000 4 35 0 0.000000 2.020000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498742 3.498742 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749371 -1.010000 0.000000 4 35 0 -1.749371 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462734 1.0462734 0.5231367 Standard basis: 6-31G (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 25 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 253 primitive gaussians, 81 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 693.3693692703 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 1.48D-03 NBF= 36 7 25 13 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 36 7 25 13 ExpMin= 1.27D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1') (E') (E') (E") (E") (A1") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=7046892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7739.66050692 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 81 NOA= 55 NOB= 55 NVA= 26 NVB= 26 **** Warning!!: The largest alpha MO coefficient is 0.12896588D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7009267. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.59D-14 1.11D-08 XBig12= 8.87D+01 6.33D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.59D-14 1.11D-08 XBig12= 9.26D+00 8.52D-01. 9 vectors produced by pass 2 Test12= 1.59D-14 1.11D-08 XBig12= 1.30D-01 1.72D-01. 9 vectors produced by pass 3 Test12= 1.59D-14 1.11D-08 XBig12= 6.64D-04 8.34D-03. 9 vectors produced by pass 4 Test12= 1.59D-14 1.11D-08 XBig12= 1.28D-06 4.15D-04. 7 vectors produced by pass 5 Test12= 1.59D-14 1.11D-08 XBig12= 3.44D-09 1.78D-05. 3 vectors produced by pass 6 Test12= 1.59D-14 1.11D-08 XBig12= 8.86D-12 9.03D-07. 3 vectors produced by pass 7 Test12= 1.59D-14 1.11D-08 XBig12= 3.04D-14 5.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-15 Solved reduced A of dimension 58 with 9 vectors. Isotropic polarizability for W= 0.000000 53.06 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 (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') (E") (E") (A2") (A2') (E') (E') (A1') (E') (E') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.80156-482.80156-482.80143 -61.78404 -61.78404 Alpha occ. eigenvalues -- -61.78189 -56.32981 -56.32981 -56.32957 -56.32697 Alpha occ. eigenvalues -- -56.32697 -56.32695 -56.32650 -56.32627 -56.32627 Alpha occ. eigenvalues -- -8.56090 -8.56090 -8.55959 -6.92773 -6.52792 Alpha occ. eigenvalues -- -6.52792 -6.52791 -6.51774 -6.51774 -6.51774 Alpha occ. eigenvalues -- -6.51535 -6.51533 -6.51533 -2.64448 -2.64444 Alpha occ. eigenvalues -- -2.64444 -2.64201 -2.64180 -2.64180 -2.64017 Alpha occ. eigenvalues -- -2.64017 -2.63988 -2.63185 -2.63185 -2.63185 Alpha occ. eigenvalues -- -2.63176 -2.63176 -2.63176 -0.82413 -0.78851 Alpha occ. eigenvalues -- -0.78851 -0.51022 -0.41760 -0.41760 -0.36865 Alpha occ. eigenvalues -- -0.32292 -0.32292 -0.31915 -0.31915 -0.30065 Alpha virt. eigenvalues -- -0.09978 -0.05315 0.03950 0.03950 0.38679 Alpha virt. eigenvalues -- 0.40180 0.40180 0.41280 0.45208 0.45208 Alpha virt. eigenvalues -- 0.45735 0.50309 0.50309 0.52173 0.54775 Alpha virt. eigenvalues -- 0.54775 0.57615 0.69330 0.69330 0.70174 Alpha virt. eigenvalues -- 6.57744 6.73676 6.73676 39.54688 41.28947 Alpha virt. eigenvalues -- 41.28947 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -482.80156-482.80156-482.80143 -61.78404 -61.78404 1 1 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 2 2S 0.00000 0.00000 0.00077 0.00000 0.00000 3 2PX 0.00021 0.00000 0.00000 0.00239 0.00000 4 2PY 0.00000 0.00021 0.00000 0.00000 0.00239 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.00262 0.00000 0.00000 7 3PX -0.00177 0.00000 0.00000 -0.01985 0.00000 8 3PY 0.00000 -0.00177 0.00000 0.00000 -0.01985 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.00000 0.81117 0.57354 0.00000 -0.35023 11 2S 0.00000 0.02103 0.01470 0.00000 0.91754 12 3S 0.00000 -0.01849 -0.01254 0.00000 -0.11394 13 4S 0.00000 -0.01398 -0.00904 0.00000 -0.21606 14 5S 0.00000 -0.01112 -0.00709 0.00000 -0.12897 15 6S 0.00000 0.00513 0.00305 0.00000 0.05812 16 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 17 7PY 0.00000 0.00001 0.00000 0.00000 -0.00136 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX -0.00001 0.00000 0.00000 -0.00016 0.00000 20 8PY 0.00000 -0.00005 -0.00001 0.00000 -0.00073 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00005 0.00000 0.00000 0.00052 0.00000 23 9PY 0.00000 0.00028 0.00006 0.00000 0.00317 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00018 0.00000 0.00000 0.00203 0.00000 26 10PY 0.00000 -0.00117 -0.00056 0.00000 -0.01321 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 0.00000 0.01364 0.00893 0.00000 0.17194 29 11YY 0.00000 0.01366 0.00896 0.00000 0.17228 30 11ZZ 0.00000 0.01364 0.00894 0.00000 0.17194 31 11XY -0.00001 0.00000 0.00000 -0.00016 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.70249 -0.40559 0.57354 -0.30331 0.17511 35 2S 0.01821 -0.01052 0.01470 0.79462 -0.45877 36 3S -0.01602 0.00925 -0.01254 -0.09867 0.05697 37 4S -0.01211 0.00699 -0.00904 -0.18712 0.10803 38 5S -0.00963 0.00556 -0.00709 -0.11169 0.06448 39 6S 0.00444 -0.00256 0.00305 0.05034 -0.02906 40 7PX 0.00001 0.00000 0.00000 -0.00102 0.00059 41 7PY 0.00000 0.00001 0.00000 0.00059 -0.00033 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX -0.00004 0.00002 -0.00001 -0.00059 0.00025 44 8PY 0.00002 -0.00002 0.00000 0.00025 -0.00030 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00022 -0.00010 0.00005 0.00251 -0.00115 47 9PY -0.00010 0.00010 -0.00003 -0.00115 0.00118 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX -0.00084 0.00059 -0.00049 -0.00940 0.00660 50 10PY 0.00059 -0.00016 0.00028 0.00660 -0.00178 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.01182 -0.00684 0.00895 0.14907 -0.08620 53 11YY 0.01182 -0.00681 0.00894 0.14904 -0.08591 54 11ZZ 0.01181 -0.00682 0.00894 0.14890 -0.08597 55 11XY -0.00001 0.00000 -0.00001 -0.00019 0.00002 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S -0.70249 -0.40559 0.57354 0.30331 0.17511 59 2S -0.01821 -0.01052 0.01470 -0.79462 -0.45877 60 3S 0.01602 0.00925 -0.01254 0.09867 0.05697 61 4S 0.01211 0.00699 -0.00904 0.18712 0.10803 62 5S 0.00963 0.00556 -0.00709 0.11169 0.06448 63 6S -0.00444 -0.00256 0.00305 -0.05034 -0.02906 64 7PX 0.00001 0.00000 0.00000 -0.00102 -0.00059 65 7PY 0.00000 0.00001 0.00000 -0.00059 -0.00033 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.00004 -0.00002 0.00001 -0.00059 -0.00025 68 8PY -0.00002 -0.00002 0.00000 -0.00025 -0.00030 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00022 0.00010 -0.00005 0.00251 0.00115 71 9PY 0.00010 0.00010 -0.00003 0.00115 0.00118 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.00084 -0.00059 0.00049 -0.00940 -0.00660 74 10PY -0.00059 -0.00016 0.00028 -0.00660 -0.00178 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX -0.01182 -0.00684 0.00895 -0.14907 -0.08620 77 11YY -0.01182 -0.00681 0.00894 -0.14904 -0.08591 78 11ZZ -0.01181 -0.00682 0.00894 -0.14890 -0.08597 79 11XY -0.00001 0.00000 0.00001 -0.00019 -0.00002 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1')--O (E')--O (E')--O (A1')--O (E")--O Eigenvalues -- -61.78189 -56.32981 -56.32981 -56.32957 -56.32697 1 1 B 1S 0.00027 0.00000 0.00000 0.00030 0.00000 2 2S 0.00874 0.00000 0.00000 -0.00077 0.00000 3 2PX 0.00000 -0.00061 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00061 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02989 0.00000 0.00000 0.00552 0.00000 7 3PX 0.00000 0.00250 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00250 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S -0.24795 0.00000 -0.00087 -0.00048 0.00000 11 2S 0.64727 0.00000 0.00081 0.00101 0.00000 12 3S -0.07578 0.00000 0.00286 0.00037 0.00000 13 4S -0.14670 0.00000 0.00338 0.00040 0.00000 14 5S -0.08400 0.00000 0.00490 0.00088 0.00000 15 6S 0.03512 0.00000 -0.00469 -0.00155 0.00000 16 7PX 0.00000 0.02410 0.00000 0.00000 0.00000 17 7PY -0.00097 0.00000 0.79732 0.56408 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.00158 0.00000 0.00000 0.00000 20 8PY -0.00020 0.00000 0.05030 0.03547 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 -0.00081 0.00000 0.00000 0.00000 23 9PY 0.00071 0.00000 -0.01558 -0.01043 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 0.00065 0.00000 0.00000 0.00000 26 10PY -0.00646 0.00000 0.00888 0.00530 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 0.11591 0.00000 -0.00322 -0.00037 0.00000 29 11YY 0.11621 0.00000 -0.00338 -0.00050 0.00000 30 11ZZ 0.11594 0.00000 -0.00322 -0.00038 0.00000 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S -0.24795 -0.00075 0.00043 -0.00048 0.00000 35 2S 0.64727 0.00070 -0.00040 0.00101 0.00000 36 3S -0.07578 0.00248 -0.00143 0.00037 0.00000 37 4S -0.14670 0.00292 -0.00169 0.00040 0.00000 38 5S -0.08400 0.00424 -0.00245 0.00088 0.00000 39 6S 0.03512 -0.00406 0.00235 -0.00155 0.00000 40 7PX -0.00084 0.60402 -0.33481 0.48851 0.00000 41 7PY 0.00049 -0.33481 0.21741 -0.28204 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.69087 43 8PX -0.00017 0.03812 -0.02109 0.03072 0.00000 44 8PY 0.00010 -0.02109 0.01376 -0.01774 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.04342 46 9PX 0.00062 -0.01189 0.00640 -0.00903 0.00000 47 9PY -0.00036 0.00640 -0.00450 0.00521 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01274 49 10PX -0.00559 0.00682 -0.00356 0.00459 0.00000 50 10PY 0.00323 -0.00356 0.00271 -0.00265 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00546 52 11XX 0.11613 -0.00289 0.00167 -0.00046 0.00000 53 11YY 0.11599 -0.00283 0.00163 -0.00040 0.00000 54 11ZZ 0.11594 -0.00279 0.00161 -0.00038 0.00000 55 11XY -0.00015 0.00007 -0.00004 0.00006 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00003 58 4 Br 1S -0.24795 0.00075 0.00043 -0.00048 0.00000 59 2S 0.64727 -0.00070 -0.00040 0.00101 0.00000 60 3S -0.07578 -0.00248 -0.00143 0.00037 0.00000 61 4S -0.14670 -0.00292 -0.00169 0.00040 0.00000 62 5S -0.08400 -0.00424 -0.00245 0.00088 0.00000 63 6S 0.03512 0.00406 0.00235 -0.00155 0.00000 64 7PX 0.00084 0.60402 0.33481 -0.48851 0.00000 65 7PY 0.00049 0.33481 0.21741 -0.28204 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 -0.69087 67 8PX 0.00017 0.03812 0.02109 -0.03072 0.00000 68 8PY 0.00010 0.02109 0.01376 -0.01774 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04342 70 9PX -0.00062 -0.01189 -0.00640 0.00903 0.00000 71 9PY -0.00036 -0.00640 -0.00450 0.00521 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.01274 73 10PX 0.00559 0.00682 0.00356 -0.00459 0.00000 74 10PY 0.00323 0.00356 0.00271 -0.00265 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00546 76 11XX 0.11613 0.00289 0.00167 -0.00046 0.00000 77 11YY 0.11599 0.00283 0.00163 -0.00040 0.00000 78 11ZZ 0.11594 0.00279 0.00161 -0.00038 0.00000 79 11XY 0.00015 0.00007 0.00004 -0.00006 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 11 12 13 14 15 (E")--O (A2")--O (A2')--O (E')--O (E')--O Eigenvalues -- -56.32697 -56.32695 -56.32650 -56.32627 -56.32627 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00052 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00052 5 2PZ 0.00000 0.00054 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00239 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00239 9 3PZ 0.00000 -0.00257 0.00000 0.00000 0.00000 10 2 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 11 2S 0.00000 0.00000 0.00000 0.00000 -0.00026 12 3S 0.00000 0.00000 0.00000 0.00000 0.00077 13 4S 0.00000 0.00000 0.00000 0.00000 0.00097 14 5S 0.00000 0.00000 0.00000 0.00000 0.00104 15 6S 0.00000 0.00000 0.00000 0.00000 0.00029 16 7PX 0.00000 0.00000 0.56407 0.79739 0.00000 17 7PY 0.00000 0.00000 0.00000 0.00000 -0.02414 18 7PZ 0.79774 0.56409 0.00000 0.00000 0.00000 19 8PX 0.00000 0.00000 0.03552 0.05007 0.00000 20 8PY 0.00000 0.00000 0.00000 0.00000 -0.00145 21 8PZ 0.05013 0.03544 0.00000 0.00000 0.00000 22 9PX 0.00000 0.00000 -0.01079 -0.01456 0.00000 23 9PY 0.00000 0.00000 0.00000 0.00000 0.00008 24 9PZ -0.01472 -0.01040 0.00000 0.00000 0.00000 25 10PX 0.00000 0.00000 0.00522 0.00636 0.00000 26 10PY 0.00000 0.00000 0.00000 0.00000 -0.00022 27 10PZ 0.00631 0.00487 0.00000 0.00000 0.00000 28 11XX 0.00000 0.00000 0.00000 0.00000 -0.00091 29 11YY 0.00000 0.00000 0.00000 0.00000 -0.00089 30 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00091 31 11XY 0.00000 0.00000 -0.00006 -0.00009 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ -0.00007 -0.00007 0.00000 0.00000 0.00000 34 3 Br 1S 0.00000 0.00000 0.00000 -0.00004 0.00002 35 2S 0.00000 0.00000 0.00000 -0.00022 0.00013 36 3S 0.00000 0.00000 0.00000 0.00067 -0.00039 37 4S 0.00000 0.00000 0.00000 0.00084 -0.00048 38 5S 0.00000 0.00000 0.00000 0.00090 -0.00052 39 6S 0.00000 0.00000 0.00000 0.00025 -0.00015 40 7PX 0.00000 0.00000 -0.28203 0.18124 0.35573 41 7PY 0.00000 0.00000 -0.48850 0.35573 0.59201 42 7PZ -0.39887 0.56409 0.00000 0.00000 0.00000 43 8PX 0.00000 0.00000 -0.01776 0.01143 0.02231 44 8PY 0.00000 0.00000 -0.03076 0.02231 0.03719 45 8PZ -0.02507 0.03544 0.00000 0.00000 0.00000 46 9PX 0.00000 0.00000 0.00540 -0.00358 -0.00634 47 9PY 0.00000 0.00000 0.00935 -0.00634 -0.01090 48 9PZ 0.00736 -0.01040 0.00000 0.00000 0.00000 49 10PX 0.00000 0.00000 -0.00261 0.00143 0.00285 50 10PY 0.00000 0.00000 -0.00452 0.00285 0.00471 51 10PZ -0.00315 0.00487 0.00000 0.00000 0.00000 52 11XX 0.00000 0.00000 0.00005 -0.00081 0.00039 53 11YY 0.00000 0.00000 -0.00005 -0.00075 0.00051 54 11ZZ 0.00000 0.00000 0.00000 -0.00078 0.00045 55 11XY 0.00000 0.00000 0.00003 -0.00003 -0.00003 56 11XZ 0.00003 -0.00006 0.00000 0.00000 0.00000 57 11YZ -0.00002 0.00004 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00004 0.00002 59 2S 0.00000 0.00000 0.00000 0.00022 0.00013 60 3S 0.00000 0.00000 0.00000 -0.00067 -0.00039 61 4S 0.00000 0.00000 0.00000 -0.00084 -0.00048 62 5S 0.00000 0.00000 0.00000 -0.00090 -0.00052 63 6S 0.00000 0.00000 0.00000 -0.00025 -0.00015 64 7PX 0.00000 0.00000 -0.28203 0.18124 -0.35573 65 7PY 0.00000 0.00000 0.48850 -0.35573 0.59201 66 7PZ -0.39887 0.56409 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 -0.01776 0.01143 -0.02231 68 8PY 0.00000 0.00000 0.03076 -0.02231 0.03719 69 8PZ -0.02507 0.03544 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00540 -0.00358 0.00634 71 9PY 0.00000 0.00000 -0.00935 0.00634 -0.01090 72 9PZ 0.00736 -0.01040 0.00000 0.00000 0.00000 73 10PX 0.00000 0.00000 -0.00261 0.00143 -0.00285 74 10PY 0.00000 0.00000 0.00452 -0.00285 0.00471 75 10PZ -0.00315 0.00487 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 -0.00005 0.00081 0.00039 77 11YY 0.00000 0.00000 0.00005 0.00075 0.00051 78 11ZZ 0.00000 0.00000 0.00000 0.00078 0.00045 79 11XY 0.00000 0.00000 0.00003 -0.00003 0.00003 80 11XZ -0.00003 0.00006 0.00000 0.00000 0.00000 81 11YZ -0.00002 0.00004 0.00000 0.00000 0.00000 16 17 18 19 20 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -8.56090 -8.56090 -8.55959 -6.92773 -6.52792 1 1 B 1S 0.00000 0.00000 -0.00092 0.99517 0.00000 2 2S 0.00000 0.00000 -0.01776 0.03639 0.00000 3 2PX -0.00451 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00451 0.00000 0.00000 0.00048 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.06301 -0.02251 0.00000 7 3PX 0.04081 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.04081 0.00000 0.00000 -0.00161 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.00000 0.14023 0.09938 0.00009 0.00152 11 2S 0.00000 -0.74164 -0.52304 0.00038 -0.00782 12 3S 0.00000 0.61382 0.42924 -0.00158 0.00650 13 4S 0.00000 0.99241 0.69887 -0.00082 0.00986 14 5S 0.00000 0.26287 0.17653 -0.00317 -0.00045 15 6S 0.00000 -0.11798 -0.07353 0.00513 0.00227 16 7PX -0.00008 0.00000 0.00000 0.00000 0.00000 17 7PY 0.00000 0.00320 0.00243 0.00011 -0.35231 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00027 0.00000 0.00000 0.00000 0.00000 20 8PY 0.00000 -0.00748 -0.00584 -0.00033 0.86400 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX -0.00093 0.00000 0.00000 0.00000 0.00000 23 9PY 0.00000 -0.00681 -0.00189 0.00059 0.02476 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX -0.00437 0.00000 0.00000 0.00000 0.00000 26 10PY 0.00000 0.02721 0.01389 -0.00236 -0.00787 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 0.00000 -0.28469 -0.19683 0.00148 -0.00053 29 11YY 0.00000 -0.28321 -0.19591 0.00141 -0.00610 30 11ZZ 0.00000 -0.28429 -0.19660 0.00148 -0.00052 31 11XY 0.00030 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.12145 -0.07012 0.09938 0.00009 -0.00076 35 2S -0.64228 0.37082 -0.52304 0.00038 0.00391 36 3S 0.53158 -0.30691 0.42924 -0.00158 -0.00325 37 4S 0.85945 -0.49621 0.69887 -0.00082 -0.00493 38 5S 0.22765 -0.13143 0.17653 -0.00317 0.00023 39 6S -0.10217 0.05899 -0.07353 0.00513 -0.00113 40 7PX 0.00238 -0.00142 0.00210 0.00010 0.15247 41 7PY -0.00142 0.00074 -0.00121 -0.00006 -0.08823 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX -0.00554 0.00335 -0.00506 -0.00028 -0.37392 44 8PY 0.00335 -0.00167 0.00292 0.00016 0.21635 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.00534 0.00255 -0.00164 0.00051 -0.01059 47 9PY 0.00255 -0.00240 0.00095 -0.00029 0.00641 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.01931 -0.01367 0.01203 -0.00204 0.00321 50 10PY -0.01367 0.00353 -0.00694 0.00118 -0.00231 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX -0.24548 0.14198 -0.19614 0.00143 0.00236 53 11YY -0.24634 0.14197 -0.19660 0.00146 0.00096 54 11ZZ -0.24620 0.14214 -0.19660 0.00148 0.00026 55 11XY -0.00056 0.00050 -0.00046 0.00003 -0.00139 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S -0.12145 -0.07012 0.09938 0.00009 -0.00076 59 2S 0.64228 0.37082 -0.52304 0.00038 0.00391 60 3S -0.53158 -0.30691 0.42924 -0.00158 -0.00325 61 4S -0.85945 -0.49621 0.69887 -0.00082 -0.00493 62 5S -0.22765 -0.13143 0.17653 -0.00317 0.00023 63 6S 0.10217 0.05899 -0.07353 0.00513 -0.00113 64 7PX 0.00238 0.00142 -0.00210 -0.00010 -0.15247 65 7PY 0.00142 0.00074 -0.00121 -0.00006 -0.08823 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.00554 -0.00335 0.00506 0.00028 0.37392 68 8PY -0.00335 -0.00167 0.00292 0.00016 0.21635 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX -0.00534 -0.00255 0.00164 -0.00051 0.01059 71 9PY -0.00255 -0.00240 0.00095 -0.00029 0.00641 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.01931 0.01367 -0.01203 0.00204 -0.00321 74 10PY 0.01367 0.00353 -0.00694 0.00118 -0.00231 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.24548 0.14198 -0.19614 0.00143 0.00236 77 11YY 0.24634 0.14197 -0.19660 0.00146 0.00096 78 11ZZ 0.24620 0.14214 -0.19660 0.00148 0.00026 79 11XY -0.00056 -0.00050 0.00046 -0.00003 0.00139 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (E')--O (A1')--O (E")--O (E")--O (A2")--O Eigenvalues -- -6.52792 -6.52791 -6.51774 -6.51774 -6.51774 1 1 B 1S 0.00000 0.00005 0.00000 0.00000 0.00000 2 2S 0.00000 0.00051 0.00000 0.00000 0.00000 3 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00047 6 3S 0.00000 -0.00433 0.00000 0.00000 0.00000 7 3PX -0.00161 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00222 10 2 Br 1S 0.00000 0.00105 0.00000 0.00000 0.00000 11 2S 0.00000 -0.00564 0.00000 0.00000 0.00000 12 3S 0.00000 0.00513 0.00000 0.00000 0.00000 13 4S 0.00000 0.00717 0.00000 0.00000 0.00000 14 5S 0.00000 0.00092 0.00000 0.00000 0.00000 15 6S 0.00000 0.00060 0.00000 0.00000 0.00000 16 7PX -0.00020 0.00000 0.00000 0.00000 0.00000 17 7PY 0.00000 -0.24915 0.00000 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.00000 -0.35244 -0.24921 19 8PX 0.00047 0.00000 0.00000 0.00000 0.00000 20 8PY 0.00000 0.61102 0.00000 0.00000 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.86445 0.61126 22 9PX 0.00030 0.00000 0.00000 0.00000 0.00000 23 9PY 0.00000 0.01709 0.00000 0.00000 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.02342 0.01656 25 10PX -0.00046 0.00000 0.00000 0.00000 0.00000 26 10PY 0.00000 -0.00490 0.00000 0.00000 0.00000 27 10PZ 0.00000 0.00000 0.00000 -0.00587 -0.00449 28 11XX 0.00000 -0.00086 0.00000 0.00000 0.00000 29 11YY 0.00000 -0.00478 0.00000 0.00000 0.00000 30 11ZZ 0.00000 -0.00084 0.00000 0.00000 0.00000 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 -0.00326 -0.00229 34 3 Br 1S 0.00132 0.00105 0.00000 0.00000 0.00000 35 2S -0.00677 -0.00564 0.00000 0.00000 0.00000 36 3S 0.00563 0.00513 0.00000 0.00000 0.00000 37 4S 0.00854 0.00717 0.00000 0.00000 0.00000 38 5S -0.00039 0.00092 0.00000 0.00000 0.00000 39 6S 0.00196 0.00060 0.00000 0.00000 0.00000 40 7PX -0.26428 -0.21577 0.00000 0.00000 0.00000 41 7PY 0.15247 0.12457 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 -0.30522 0.17622 -0.24921 43 8PX 0.64812 0.52915 0.00000 0.00000 0.00000 44 8PY -0.37392 -0.30551 0.00000 0.00000 0.00000 45 8PZ 0.00000 0.00000 0.74863 -0.43222 0.61126 46 9PX 0.01864 0.01480 0.00000 0.00000 0.00000 47 9PY -0.01059 -0.00854 0.00000 0.00000 0.00000 48 9PZ 0.00000 0.00000 0.02029 -0.01171 0.01656 49 10PX -0.00602 -0.00425 0.00000 0.00000 0.00000 50 10PY 0.00321 0.00245 0.00000 0.00000 0.00000 51 10PZ 0.00000 0.00000 -0.00508 0.00293 -0.00449 52 11XX -0.00408 -0.00380 0.00000 0.00000 0.00000 53 11YY -0.00167 -0.00184 0.00000 0.00000 0.00000 54 11ZZ -0.00045 -0.00084 0.00000 0.00000 0.00000 55 11XY 0.00241 0.00196 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 -0.00244 0.00141 -0.00198 57 11YZ 0.00000 0.00000 0.00141 -0.00081 0.00114 58 4 Br 1S -0.00132 0.00105 0.00000 0.00000 0.00000 59 2S 0.00677 -0.00564 0.00000 0.00000 0.00000 60 3S -0.00563 0.00513 0.00000 0.00000 0.00000 61 4S -0.00854 0.00717 0.00000 0.00000 0.00000 62 5S 0.00039 0.00092 0.00000 0.00000 0.00000 63 6S -0.00196 0.00060 0.00000 0.00000 0.00000 64 7PX -0.26428 0.21577 0.00000 0.00000 0.00000 65 7PY -0.15247 0.12457 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.30522 0.17622 -0.24921 67 8PX 0.64812 -0.52915 0.00000 0.00000 0.00000 68 8PY 0.37392 -0.30551 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 -0.74863 -0.43222 0.61126 70 9PX 0.01864 -0.01480 0.00000 0.00000 0.00000 71 9PY 0.01059 -0.00854 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 -0.02029 -0.01171 0.01656 73 10PX -0.00602 0.00425 0.00000 0.00000 0.00000 74 10PY -0.00321 0.00245 0.00000 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00508 0.00293 -0.00449 76 11XX 0.00408 -0.00380 0.00000 0.00000 0.00000 77 11YY 0.00167 -0.00184 0.00000 0.00000 0.00000 78 11ZZ 0.00045 -0.00084 0.00000 0.00000 0.00000 79 11XY 0.00241 -0.00196 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 -0.00244 -0.00141 0.00198 81 11YZ 0.00000 0.00000 -0.00141 -0.00081 0.00114 26 27 28 29 30 (A2')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -6.51535 -6.51533 -6.51533 -2.64448 -2.64444 1 1 B 1S 0.00000 0.00000 0.00000 -0.00364 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00085 0.00000 3 2PX 0.00000 -0.00043 0.00000 0.00000 -0.00792 4 2PY 0.00000 0.00000 -0.00043 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.03743 0.00000 7 3PX 0.00000 0.00204 0.00000 0.00000 -0.02107 8 3PY 0.00000 0.00000 0.00204 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.00000 0.00000 0.00002 -0.00036 0.00000 11 2S 0.00000 0.00000 0.00007 0.00108 0.00000 12 3S 0.00000 0.00000 -0.00029 0.00043 0.00000 13 4S 0.00000 0.00000 -0.00013 -0.00247 0.00000 14 5S 0.00000 0.00000 -0.00054 0.01139 0.00000 15 6S 0.00000 0.00000 -0.00035 -0.01661 0.00000 16 7PX -0.24920 -0.35246 0.00000 0.00000 -0.00010 17 7PY 0.00000 0.00000 0.00023 -0.00137 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.61123 0.86453 0.00000 0.00000 0.00028 20 8PY 0.00000 0.00000 -0.00057 0.00370 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.01678 0.02317 0.00000 0.00000 -0.00078 23 9PY 0.00000 0.00000 0.00028 -0.00345 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX -0.00474 -0.00588 0.00000 0.00000 0.00468 26 10PY 0.00000 0.00000 0.00003 0.01170 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 0.00000 0.00000 0.00027 -0.24610 0.00000 29 11YY 0.00000 0.00000 0.00026 0.57391 0.00000 30 11ZZ 0.00000 0.00000 0.00026 -0.33080 0.00000 31 11XY -0.00230 -0.00325 0.00000 0.00000 0.04143 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00000 0.00001 -0.00001 -0.00036 0.00043 35 2S 0.00000 0.00006 -0.00003 0.00108 -0.00134 36 3S 0.00000 -0.00025 0.00015 0.00043 -0.00040 37 4S 0.00000 -0.00011 0.00006 -0.00247 0.00297 38 5S 0.00000 -0.00047 0.00027 0.01139 -0.01326 39 6S 0.00000 -0.00030 0.00017 -0.01661 0.02052 40 7PX 0.12460 -0.08794 -0.15272 -0.00119 0.00142 41 7PY 0.21581 -0.15272 -0.26428 0.00068 -0.00088 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX -0.30562 0.21570 0.37460 0.00320 -0.00384 44 8PY -0.52934 0.37460 0.64825 -0.00185 0.00238 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.00839 0.00601 0.00991 -0.00299 0.00330 47 9PY -0.01453 0.00991 0.01745 0.00172 -0.00235 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.00237 -0.00145 -0.00256 0.01013 -0.01060 50 10PY 0.00411 -0.00256 -0.00440 -0.00585 0.00882 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.00173 -0.00099 -0.00224 0.36891 -0.43615 53 11YY -0.00173 0.00145 0.00198 -0.04110 0.03324 54 11ZZ 0.00000 0.00023 -0.00013 -0.33080 0.40633 55 11XY 0.00115 -0.00081 -0.00141 -0.41001 0.51082 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 -0.00001 -0.00001 -0.00036 -0.00043 59 2S 0.00000 -0.00006 -0.00003 0.00108 0.00134 60 3S 0.00000 0.00025 0.00015 0.00043 0.00040 61 4S 0.00000 0.00011 0.00006 -0.00247 -0.00297 62 5S 0.00000 0.00047 0.00027 0.01139 0.01326 63 6S 0.00000 0.00030 0.00017 -0.01661 -0.02052 64 7PX 0.12460 -0.08794 0.15272 0.00119 0.00142 65 7PY -0.21581 0.15272 -0.26428 0.00068 0.00088 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.30562 0.21570 -0.37460 -0.00320 -0.00384 68 8PY 0.52934 -0.37460 0.64825 -0.00185 -0.00238 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX -0.00839 0.00601 -0.00991 0.00299 0.00330 71 9PY 0.01453 -0.00991 0.01745 0.00172 0.00235 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00237 -0.00145 0.00256 -0.01013 -0.01060 74 10PY -0.00411 0.00256 -0.00440 -0.00585 -0.00882 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX -0.00173 0.00099 -0.00224 0.36891 0.43615 77 11YY 0.00173 -0.00145 0.00198 -0.04110 -0.03324 78 11ZZ 0.00000 -0.00023 -0.00013 -0.33080 -0.40633 79 11XY 0.00115 -0.00081 0.00141 0.41001 0.51082 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (E')--O (A2")--O (E")--O (E")--O (E')--O Eigenvalues -- -2.64444 -2.64201 -2.64180 -2.64180 -2.64017 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00423 4 2PY 0.00792 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00126 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.03291 8 3PY 0.02107 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.01257 0.00000 0.00000 0.00000 10 2 Br 1S -0.00050 0.00000 0.00000 0.00000 0.00000 11 2S 0.00155 0.00000 0.00000 0.00000 0.00000 12 3S 0.00047 0.00000 0.00000 0.00000 0.00000 13 4S -0.00343 0.00000 0.00000 0.00000 0.00000 14 5S 0.01531 0.00000 0.00000 0.00000 0.00000 15 6S -0.02370 0.00000 0.00000 0.00000 0.00000 16 7PX 0.00000 0.00000 0.00000 0.00000 -0.00160 17 7PY -0.00193 0.00000 0.00000 0.00000 0.00000 18 7PZ 0.00000 -0.00116 0.00000 -0.00155 0.00000 19 8PX 0.00000 0.00000 0.00000 0.00000 0.00429 20 8PY 0.00521 0.00000 0.00000 0.00000 0.00000 21 8PZ 0.00000 0.00312 0.00000 0.00412 0.00000 22 9PX 0.00000 0.00000 0.00000 0.00000 -0.00296 23 9PY -0.00466 0.00000 0.00000 0.00000 0.00000 24 9PZ 0.00000 -0.00240 0.00000 -0.00164 0.00000 25 10PX 0.00000 0.00000 0.00000 0.00000 0.00810 26 10PY 0.01569 0.00000 0.00000 0.00000 0.00000 27 10PZ 0.00000 0.00474 0.00000 0.00065 0.00000 28 11XX -0.34527 0.00000 0.00000 0.00000 0.00000 29 11YY 0.81051 0.00000 0.00000 0.00000 0.00000 30 11ZZ -0.46919 0.00000 0.00000 0.00000 0.00000 31 11XY 0.00000 0.00000 0.00000 0.00000 0.81505 32 11XZ 0.00000 0.00000 0.00016 0.00000 0.00000 33 11YZ 0.00000 0.57718 0.00000 0.81649 0.00000 34 3 Br 1S 0.00025 0.00000 0.00000 0.00000 0.00007 35 2S -0.00077 0.00000 0.00000 0.00000 0.00054 36 3S -0.00023 0.00000 0.00000 0.00000 -0.00204 37 4S 0.00172 0.00000 0.00000 0.00000 -0.00010 38 5S -0.00766 0.00000 0.00000 0.00000 -0.00877 39 6S 0.01185 0.00000 0.00000 0.00000 0.02144 40 7PX 0.00088 0.00000 0.00000 0.00000 -0.00050 41 7PY -0.00041 0.00000 0.00000 0.00000 -0.00064 42 7PZ 0.00000 -0.00116 -0.00134 0.00078 0.00000 43 8PX -0.00238 0.00000 0.00000 0.00000 0.00135 44 8PY 0.00109 0.00000 0.00000 0.00000 0.00170 45 8PZ 0.00000 0.00312 0.00356 -0.00206 0.00000 46 9PX 0.00235 0.00000 0.00000 0.00000 -0.00097 47 9PY -0.00058 0.00000 0.00000 0.00000 -0.00115 48 9PZ 0.00000 -0.00240 -0.00142 0.00082 0.00000 49 10PX -0.00882 0.00000 0.00000 0.00000 -0.00722 50 10PY 0.00041 0.00000 0.00000 0.00000 0.00884 51 10PZ 0.00000 0.00474 0.00056 -0.00032 0.00000 52 11XX -0.28769 0.00000 0.00000 0.00000 0.33076 53 11YY 0.05507 0.00000 0.00000 0.00000 -0.30553 54 11ZZ 0.23459 0.00000 0.00000 0.00000 -0.02068 55 11XY 0.27100 0.00000 0.00000 0.00000 0.17876 56 11XZ 0.00000 0.49985 0.61241 -0.35348 0.00000 57 11YZ 0.00000 -0.28859 -0.35348 0.20425 0.00000 58 4 Br 1S 0.00025 0.00000 0.00000 0.00000 -0.00007 59 2S -0.00077 0.00000 0.00000 0.00000 -0.00054 60 3S -0.00023 0.00000 0.00000 0.00000 0.00204 61 4S 0.00172 0.00000 0.00000 0.00000 0.00010 62 5S -0.00766 0.00000 0.00000 0.00000 0.00877 63 6S 0.01185 0.00000 0.00000 0.00000 -0.02144 64 7PX -0.00088 0.00000 0.00000 0.00000 -0.00050 65 7PY -0.00041 0.00000 0.00000 0.00000 0.00064 66 7PZ 0.00000 -0.00116 0.00134 0.00078 0.00000 67 8PX 0.00238 0.00000 0.00000 0.00000 0.00135 68 8PY 0.00109 0.00000 0.00000 0.00000 -0.00170 69 8PZ 0.00000 0.00312 -0.00356 -0.00206 0.00000 70 9PX -0.00235 0.00000 0.00000 0.00000 -0.00097 71 9PY -0.00058 0.00000 0.00000 0.00000 0.00115 72 9PZ 0.00000 -0.00240 0.00142 0.00082 0.00000 73 10PX 0.00882 0.00000 0.00000 0.00000 -0.00722 74 10PY 0.00041 0.00000 0.00000 0.00000 -0.00884 75 10PZ 0.00000 0.00474 -0.00056 -0.00032 0.00000 76 11XX -0.28769 0.00000 0.00000 0.00000 -0.33076 77 11YY 0.05507 0.00000 0.00000 0.00000 0.30553 78 11ZZ 0.23459 0.00000 0.00000 0.00000 0.02068 79 11XY -0.27100 0.00000 0.00000 0.00000 0.17876 80 11XZ 0.00000 -0.49985 0.61241 0.35348 0.00000 81 11YZ 0.00000 -0.28859 0.35348 0.20425 0.00000 36 37 38 39 40 (E')--O (A2')--O (A1")--O (E")--O (E")--O Eigenvalues -- -2.64017 -2.63988 -2.63185 -2.63185 -2.63185 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00423 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.03291 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S -0.00008 0.00000 0.00000 0.00000 0.00000 11 2S -0.00062 0.00000 0.00000 0.00000 0.00000 12 3S 0.00236 0.00000 0.00000 0.00000 0.00000 13 4S 0.00012 0.00000 0.00000 0.00000 0.00000 14 5S 0.01013 0.00000 0.00000 0.00000 0.00000 15 6S -0.02475 0.00000 0.00000 0.00000 0.00000 16 7PX 0.00000 -0.00115 0.00000 0.00000 0.00000 17 7PY 0.00013 0.00000 0.00000 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 19 8PX 0.00000 0.00307 0.00000 0.00000 0.00000 20 8PY -0.00038 0.00000 0.00000 0.00000 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00005 22 9PX 0.00000 -0.00188 0.00000 0.00000 0.00000 23 9PY 0.00031 0.00000 0.00000 0.00000 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 25 10PX 0.00000 0.00163 0.00000 0.00000 0.00000 26 10PY 0.01232 0.00000 0.00000 0.00000 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00031 28 11XX 0.01430 0.00000 0.00000 0.00000 0.00000 29 11YY -0.04344 0.00000 0.00000 0.00000 0.00000 30 11ZZ 0.02387 0.00000 0.00000 0.00000 0.00000 31 11XY 0.00000 0.57734 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.57735 0.81650 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 34 3 Br 1S 0.00004 0.00000 0.00000 0.00000 0.00000 35 2S 0.00031 0.00000 0.00000 0.00000 0.00000 36 3S -0.00118 0.00000 0.00000 0.00000 0.00000 37 4S -0.00006 0.00000 0.00000 0.00000 0.00000 38 5S -0.00506 0.00000 0.00000 0.00000 0.00000 39 6S 0.01238 0.00000 0.00000 0.00000 0.00000 40 7PX 0.00064 0.00057 0.00000 0.00000 0.00000 41 7PY 0.00124 0.00099 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 43 8PX -0.00170 -0.00154 0.00000 0.00000 0.00000 44 8PY -0.00331 -0.00266 0.00000 0.00000 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00004 -0.00002 46 9PX 0.00115 0.00094 0.00000 0.00000 0.00000 47 9PY 0.00230 0.00163 0.00000 0.00000 0.00000 48 9PZ 0.00000 0.00000 0.00000 -0.00018 0.00010 49 10PX -0.00884 -0.00082 0.00000 0.00000 0.00000 50 10PY -0.00299 -0.00141 0.00000 0.00000 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00027 -0.00015 52 11XX -0.51489 -0.43301 0.00000 0.00000 0.00000 53 11YY 0.52946 0.43301 0.00000 0.00000 0.00000 54 11ZZ -0.01194 0.00000 0.00000 0.00000 0.00000 55 11XY -0.36736 -0.28867 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 -0.28868 0.20400 0.35362 57 11YZ 0.00000 0.00000 -0.50000 0.35362 0.61233 58 4 Br 1S 0.00004 0.00000 0.00000 0.00000 0.00000 59 2S 0.00031 0.00000 0.00000 0.00000 0.00000 60 3S -0.00118 0.00000 0.00000 0.00000 0.00000 61 4S -0.00006 0.00000 0.00000 0.00000 0.00000 62 5S -0.00506 0.00000 0.00000 0.00000 0.00000 63 6S 0.01238 0.00000 0.00000 0.00000 0.00000 64 7PX -0.00064 0.00057 0.00000 0.00000 0.00000 65 7PY 0.00124 -0.00099 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00001 0.00001 67 8PX 0.00170 -0.00154 0.00000 0.00000 0.00000 68 8PY -0.00331 0.00266 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 -0.00004 -0.00002 70 9PX -0.00115 0.00094 0.00000 0.00000 0.00000 71 9PY 0.00230 -0.00163 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00018 0.00010 73 10PX 0.00884 -0.00082 0.00000 0.00000 0.00000 74 10PY -0.00299 0.00141 0.00000 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00000 -0.00027 -0.00015 76 11XX -0.51489 0.43301 0.00000 0.00000 0.00000 77 11YY 0.52946 -0.43301 0.00000 0.00000 0.00000 78 11ZZ -0.01194 0.00000 0.00000 0.00000 0.00000 79 11XY 0.36736 -0.28867 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 -0.28868 0.20400 -0.35362 81 11YZ 0.00000 0.00000 0.50000 -0.35362 0.61233 41 42 43 44 45 (A1')--O (E')--O (E')--O (A1')--O (E')--O Eigenvalues -- -2.63176 -2.63176 -2.63176 -0.82413 -0.78851 1 1 B 1S 0.00044 0.00000 0.00000 0.09153 0.00000 2 2S 0.00122 0.00000 0.00000 -0.17567 0.00000 3 2PX 0.00000 0.00066 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00066 0.00000 -0.12438 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00741 0.00000 0.00000 -0.07358 0.00000 7 3PX 0.00000 0.00131 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00131 0.00000 0.00660 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.00009 0.00000 0.00009 0.02819 0.04366 11 2S -0.00030 0.00000 -0.00060 -0.17534 -0.27368 12 3S 0.00000 0.00000 0.00076 0.18993 0.29981 13 4S 0.00055 0.00000 0.00091 0.37490 0.58424 14 5S -0.00234 0.00000 -0.00080 -0.29378 -0.45063 15 6S 0.00330 0.00000 0.00114 -0.27453 -0.45421 16 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 17 7PY 0.00013 0.00000 0.00015 0.01193 0.01105 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 -0.00007 0.00000 0.00000 0.00000 20 8PY -0.00037 0.00000 -0.00039 -0.03636 -0.03371 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 0.00038 0.00000 0.00000 0.00000 23 9PY 0.00063 0.00000 0.00012 0.06474 0.06035 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 -0.00084 0.00000 0.00000 0.00000 26 10PY -0.00232 0.00000 -0.00063 0.02339 0.03312 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 0.52281 0.00000 0.73988 -0.08554 -0.13446 29 11YY -0.04863 0.00000 -0.07205 -0.07677 -0.12636 30 11ZZ -0.47360 0.00000 -0.66886 -0.08549 -0.13387 31 11XY 0.00000 0.00189 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00009 -0.00008 -0.00005 0.02819 -0.02183 35 2S -0.00030 0.00052 0.00030 -0.17534 0.13684 36 3S 0.00000 -0.00066 -0.00038 0.18993 -0.14991 37 4S 0.00055 -0.00078 -0.00045 0.37490 -0.29212 38 5S -0.00234 0.00069 0.00040 -0.29378 0.22532 39 6S 0.00330 -0.00099 -0.00057 -0.27453 0.22711 40 7PX 0.00012 -0.00011 -0.00007 0.01033 -0.00560 41 7PY -0.00007 0.00007 0.00002 -0.00597 0.00135 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX -0.00032 0.00028 0.00020 -0.03149 0.01708 44 8PY 0.00019 -0.00020 -0.00005 0.01818 -0.00413 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00054 0.00001 -0.00022 0.05607 -0.03052 47 9PY -0.00031 0.00022 -0.00026 -0.03237 0.00749 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX -0.00201 0.00026 0.00064 0.02026 -0.01654 50 10PY 0.00116 -0.00064 0.00047 -0.01170 0.00448 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.09423 -0.11268 -0.06669 -0.07897 0.06316 53 11YY 0.37995 -0.46567 -0.26722 -0.08335 0.06724 54 11ZZ -0.47360 0.57925 0.33443 -0.08549 0.06694 55 11XY 0.28572 -0.35110 -0.20380 -0.00438 0.00134 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00009 0.00008 -0.00005 0.02819 -0.02183 59 2S -0.00030 -0.00052 0.00030 -0.17534 0.13684 60 3S 0.00000 0.00066 -0.00038 0.18993 -0.14991 61 4S 0.00055 0.00078 -0.00045 0.37490 -0.29212 62 5S -0.00234 -0.00069 0.00040 -0.29378 0.22532 63 6S 0.00330 0.00099 -0.00057 -0.27453 0.22711 64 7PX -0.00012 -0.00011 0.00007 -0.01033 0.00560 65 7PY -0.00007 -0.00007 0.00002 -0.00597 0.00135 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00032 0.00028 -0.00020 0.03149 -0.01708 68 8PY 0.00019 0.00020 -0.00005 0.01818 -0.00413 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX -0.00054 0.00001 0.00022 -0.05607 0.03052 71 9PY -0.00031 -0.00022 -0.00026 -0.03237 0.00749 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00201 0.00026 -0.00064 -0.02026 0.01654 74 10PY 0.00116 0.00064 0.00047 -0.01170 0.00448 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.09423 0.11268 -0.06669 -0.07897 0.06316 77 11YY 0.37995 0.46567 -0.26722 -0.08335 0.06724 78 11ZZ -0.47360 -0.57925 0.33443 -0.08549 0.06694 79 11XY -0.28572 -0.35110 0.20380 0.00438 -0.00134 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (E')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -0.78851 -0.51022 -0.41760 -0.41760 -0.36865 1 1 B 1S 0.00000 -0.16658 0.00000 0.00000 0.00000 2 2S 0.00000 0.32443 0.00000 0.00000 0.00000 3 2PX -0.12438 0.00000 0.00000 0.34089 0.00000 4 2PY 0.00000 0.00000 -0.34089 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.23921 6 3S 0.00000 0.35546 0.00000 0.00000 0.00000 7 3PX 0.00660 0.00000 0.00000 0.17617 0.00000 8 3PY 0.00000 0.00000 -0.17617 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.17975 10 2 Br 1S 0.00000 0.01419 -0.00961 0.00000 0.00000 11 2S 0.00000 -0.09323 0.06518 0.00000 0.00000 12 3S 0.00000 0.10925 -0.07970 0.00000 0.00000 13 4S 0.00000 0.19693 -0.13519 0.00000 0.00000 14 5S 0.00000 -0.13267 0.06879 0.00000 0.00000 15 6S 0.00000 -0.23492 0.23470 0.00000 0.00000 16 7PX -0.00188 0.00000 0.00000 0.03041 0.00000 17 7PY 0.00000 -0.04186 0.07104 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.05459 19 8PX 0.00573 0.00000 0.00000 -0.09339 0.00000 20 8PY 0.00000 0.12818 -0.21802 0.00000 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 -0.16784 22 9PX -0.01014 0.00000 0.00000 0.16936 0.00000 23 9PY 0.00000 -0.22875 0.39364 0.00000 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.30266 25 10PX -0.00506 0.00000 0.00000 0.10278 0.00000 26 10PY 0.00000 -0.10246 0.21126 0.00000 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.22676 28 11XX 0.00000 -0.04494 0.03155 0.00000 0.00000 29 11YY 0.00000 -0.06027 0.04925 0.00000 0.00000 30 11ZZ 0.00000 -0.04478 0.03139 0.00000 0.00000 31 11XY -0.00158 0.00000 0.00000 0.00680 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00580 34 3 Br 1S 0.03781 0.01419 0.00481 0.00832 0.00000 35 2S -0.23701 -0.09323 -0.03259 -0.05645 0.00000 36 3S 0.25965 0.10925 0.03985 0.06902 0.00000 37 4S 0.50597 0.19693 0.06760 0.11708 0.00000 38 5S -0.39026 -0.13267 -0.03440 -0.05957 0.00000 39 6S -0.39336 -0.23492 -0.11735 -0.20326 0.00000 40 7PX 0.00782 -0.03625 -0.04393 -0.04568 0.00000 41 7PY -0.00560 0.02093 -0.00505 0.04393 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.05459 43 8PX -0.02385 0.11100 0.13485 0.14017 0.00000 44 8PY 0.01708 -0.06409 0.01554 -0.13485 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 -0.16784 46 9PX 0.04273 -0.19810 -0.24379 -0.25289 0.00000 47 9PY -0.03052 0.11437 -0.02861 0.24379 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.30266 49 10PX 0.02358 -0.08873 -0.13598 -0.13275 0.00000 50 10PY -0.01654 0.05123 -0.02427 0.13598 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.22676 52 11XX -0.11177 -0.05644 -0.02683 -0.03627 0.00000 53 11YY -0.11410 -0.04878 -0.01357 -0.03370 0.00000 54 11ZZ -0.11594 -0.04478 -0.01570 -0.02718 0.00000 55 11XY -0.00390 0.00766 0.00148 0.00937 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00502 57 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 58 4 Br 1S -0.03781 0.01419 0.00481 -0.00832 0.00000 59 2S 0.23701 -0.09323 -0.03259 0.05645 0.00000 60 3S -0.25965 0.10925 0.03985 -0.06902 0.00000 61 4S -0.50597 0.19693 0.06760 -0.11708 0.00000 62 5S 0.39026 -0.13267 -0.03440 0.05957 0.00000 63 6S 0.39336 -0.23492 -0.11735 0.20326 0.00000 64 7PX 0.00782 0.03625 0.04393 -0.04568 0.00000 65 7PY 0.00560 0.02093 -0.00505 -0.04393 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.05459 67 8PX -0.02385 -0.11100 -0.13485 0.14017 0.00000 68 8PY -0.01708 -0.06409 0.01554 0.13485 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 -0.16784 70 9PX 0.04273 0.19810 0.24379 -0.25289 0.00000 71 9PY 0.03052 0.11437 -0.02861 -0.24379 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.30266 73 10PX 0.02358 0.08873 0.13598 -0.13275 0.00000 74 10PY 0.01654 0.05123 -0.02427 -0.13598 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.22676 76 11XX 0.11177 -0.05644 -0.02683 0.03627 0.00000 77 11YY 0.11410 -0.04878 -0.01357 0.03370 0.00000 78 11ZZ 0.11594 -0.04478 -0.01570 0.02718 0.00000 79 11XY -0.00390 -0.00766 -0.00148 0.00937 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00502 81 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00290 51 52 53 54 55 (E')--O (E')--O (E")--O (E")--O (A2')--O Eigenvalues -- -0.32292 -0.32292 -0.31915 -0.31915 -0.30065 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.08409 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.08409 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.10140 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.10140 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.00000 0.00011 0.00000 0.00000 0.00000 11 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 12 3S 0.00000 -0.00057 0.00000 0.00000 0.00000 13 4S 0.00000 0.00022 0.00000 0.00000 0.00000 14 5S 0.00000 0.00651 0.00000 0.00000 0.00000 15 6S 0.00000 -0.05581 0.00000 0.00000 0.00000 16 7PX 0.08203 0.00000 0.00000 0.00000 0.06655 17 7PY 0.00000 0.03939 0.00000 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.09094 0.00000 0.00000 19 8PX -0.25246 0.00000 0.00000 0.00000 -0.20502 20 8PY 0.00000 -0.12135 0.00000 0.00000 0.00000 21 8PZ 0.00000 0.00000 -0.27987 0.00000 0.00000 22 9PX 0.45582 0.00000 0.00000 0.00000 0.37469 23 9PY 0.00000 0.22365 0.00000 0.00000 0.00000 24 9PZ 0.00000 0.00000 0.50471 0.00000 0.00000 25 10PX 0.37936 0.00000 0.00000 0.00000 0.31095 26 10PY 0.00000 0.21057 0.00000 0.00000 0.00000 27 10PZ 0.00000 0.00000 0.43761 0.00000 0.00000 28 11XX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 11YY 0.00000 0.00117 0.00000 0.00000 0.00000 30 11ZZ 0.00000 0.00102 0.00000 0.00000 0.00000 31 11XY 0.00177 0.00000 0.00000 0.00000 -0.00041 32 11XZ 0.00000 0.00000 0.00000 -0.00029 0.00000 33 11YZ 0.00000 0.00000 0.00070 0.00000 0.00000 34 3 Br 1S 0.00009 -0.00005 0.00000 0.00000 0.00000 35 2S -0.00009 0.00005 0.00000 0.00000 0.00000 36 3S -0.00049 0.00028 0.00000 0.00000 0.00000 37 4S 0.00019 -0.00011 0.00000 0.00000 0.00000 38 5S 0.00564 -0.00325 0.00000 0.00000 0.00000 39 6S -0.04833 0.02791 0.00000 0.00000 0.00000 40 7PX 0.05005 0.01846 0.00000 0.00000 -0.03328 41 7PY 0.01846 0.07137 0.00000 0.00000 -0.05764 42 7PZ 0.00000 0.00000 -0.04547 0.07876 0.00000 43 8PX -0.15412 -0.05677 0.00000 0.00000 0.10251 44 8PY -0.05677 -0.21968 0.00000 0.00000 0.17755 45 8PZ 0.00000 0.00000 0.13993 -0.24237 0.00000 46 9PX 0.28170 0.10053 0.00000 0.00000 -0.18735 47 9PY 0.10053 0.39778 0.00000 0.00000 -0.32449 48 9PZ 0.00000 0.00000 -0.25236 0.43710 0.00000 49 10PX 0.25277 0.07309 0.00000 0.00000 -0.15548 50 10PY 0.07309 0.33717 0.00000 0.00000 -0.26929 51 10PZ 0.00000 0.00000 -0.21880 0.37898 0.00000 52 11XX 0.00142 0.00071 0.00000 0.00000 0.00031 53 11YY -0.00043 -0.00128 0.00000 0.00000 -0.00031 54 11ZZ 0.00088 -0.00051 0.00000 0.00000 0.00000 55 11XY -0.00008 0.00106 0.00000 0.00000 0.00021 56 11XZ 0.00000 0.00000 -0.00043 0.00045 0.00000 57 11YZ 0.00000 0.00000 -0.00004 -0.00043 0.00000 58 4 Br 1S -0.00009 -0.00005 0.00000 0.00000 0.00000 59 2S 0.00009 0.00005 0.00000 0.00000 0.00000 60 3S 0.00049 0.00028 0.00000 0.00000 0.00000 61 4S -0.00019 -0.00011 0.00000 0.00000 0.00000 62 5S -0.00564 -0.00325 0.00000 0.00000 0.00000 63 6S 0.04833 0.02791 0.00000 0.00000 0.00000 64 7PX 0.05005 -0.01846 0.00000 0.00000 -0.03328 65 7PY -0.01846 0.07137 0.00000 0.00000 0.05764 66 7PZ 0.00000 0.00000 -0.04547 -0.07876 0.00000 67 8PX -0.15412 0.05677 0.00000 0.00000 0.10251 68 8PY 0.05677 -0.21968 0.00000 0.00000 -0.17755 69 8PZ 0.00000 0.00000 0.13993 0.24237 0.00000 70 9PX 0.28170 -0.10053 0.00000 0.00000 -0.18735 71 9PY -0.10053 0.39778 0.00000 0.00000 0.32449 72 9PZ 0.00000 0.00000 -0.25236 -0.43710 0.00000 73 10PX 0.25277 -0.07309 0.00000 0.00000 -0.15548 74 10PY -0.07309 0.33717 0.00000 0.00000 0.26929 75 10PZ 0.00000 0.00000 -0.21880 -0.37898 0.00000 76 11XX -0.00142 0.00071 0.00000 0.00000 -0.00031 77 11YY 0.00043 -0.00128 0.00000 0.00000 0.00031 78 11ZZ -0.00088 -0.00051 0.00000 0.00000 0.00000 79 11XY -0.00008 -0.00106 0.00000 0.00000 0.00021 80 11XZ 0.00000 0.00000 0.00043 0.00045 0.00000 81 11YZ 0.00000 0.00000 -0.00004 0.00043 0.00000 56 57 58 59 60 (A2")--V (A1')--V (E')--V (E')--V (A2")--V Eigenvalues -- -0.09978 -0.05315 0.03950 0.03950 0.38679 1 1 B 1S 0.00000 -0.20068 0.00000 0.00000 0.00000 2 2S 0.00000 0.29788 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.62537 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.62537 0.00000 5 2PZ 0.57214 0.00000 0.00000 0.00000 -1.03431 6 3S 0.00000 1.42851 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.26898 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 1.26898 0.00000 9 3PZ 0.57209 0.00000 0.00000 0.00000 1.10530 10 2 Br 1S 0.00000 0.00956 0.00000 0.01310 0.00000 11 2S 0.00000 -0.06397 0.00000 -0.09132 0.00000 12 3S 0.00000 0.07717 0.00000 0.11646 0.00000 13 4S 0.00000 0.13712 0.00000 0.18945 0.00000 14 5S 0.00000 -0.07986 0.00000 -0.04462 0.00000 15 6S 0.00000 -0.35224 0.00000 -0.82711 0.00000 16 7PX 0.00000 0.00000 -0.02042 0.00000 0.00000 17 7PY 0.00000 0.05001 0.00000 0.04376 0.00000 18 7PZ -0.03559 0.00000 0.00000 0.00000 -0.03538 19 8PX 0.00000 0.00000 0.06315 0.00000 0.00000 20 8PY 0.00000 -0.15486 0.00000 -0.13561 0.00000 21 8PZ 0.11004 0.00000 0.00000 0.00000 0.11303 22 9PX 0.00000 0.00000 -0.10398 0.00000 0.00000 23 9PY 0.00000 0.28081 0.00000 0.22716 0.00000 24 9PZ -0.20218 0.00000 0.00000 0.00000 -0.34086 25 10PX 0.00000 0.00000 -0.31571 0.00000 0.00000 26 10PY 0.00000 0.53109 0.00000 0.87761 0.00000 27 10PZ -0.26056 0.00000 0.00000 0.00000 0.10295 28 11XX 0.00000 -0.02512 0.00000 -0.03857 0.00000 29 11YY 0.00000 -0.05429 0.00000 -0.08749 0.00000 30 11ZZ 0.00000 -0.02632 0.00000 -0.03806 0.00000 31 11XY 0.00000 0.00000 0.02025 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.01303 0.00000 0.00000 0.00000 0.01055 34 3 Br 1S 0.00000 0.00956 0.01134 -0.00655 0.00000 35 2S 0.00000 -0.06397 -0.07909 0.04566 0.00000 36 3S 0.00000 0.07717 0.10086 -0.05823 0.00000 37 4S 0.00000 0.13712 0.16407 -0.09473 0.00000 38 5S 0.00000 -0.07986 -0.03864 0.02231 0.00000 39 6S 0.00000 -0.35224 -0.71630 0.41356 0.00000 40 7PX 0.00000 0.04331 0.02771 -0.02779 0.00000 41 7PY 0.00000 -0.02501 -0.02779 -0.00438 0.00000 42 7PZ -0.03559 0.00000 0.00000 0.00000 -0.03538 43 8PX 0.00000 -0.13412 -0.08592 0.08607 0.00000 44 8PY 0.00000 0.07743 0.08607 0.01346 0.00000 45 8PZ 0.11004 0.00000 0.00000 0.00000 0.11303 46 9PX 0.00000 0.24319 0.14437 -0.14339 0.00000 47 9PY 0.00000 -0.14041 -0.14339 -0.02120 0.00000 48 9PZ -0.20218 0.00000 0.00000 0.00000 -0.34086 49 10PX 0.00000 0.45994 0.57928 -0.51672 0.00000 50 10PY 0.00000 -0.26555 -0.51672 -0.01738 0.00000 51 10PZ -0.26056 0.00000 0.00000 0.00000 0.10295 52 11XX 0.00000 -0.04700 -0.05758 0.05078 0.00000 53 11YY 0.00000 -0.03241 -0.05159 0.01224 0.00000 54 11ZZ 0.00000 -0.02632 -0.03296 0.01903 0.00000 55 11XY 0.00000 0.01459 0.02625 -0.00346 0.00000 56 11XZ 0.01129 0.00000 0.00000 0.00000 0.00913 57 11YZ -0.00652 0.00000 0.00000 0.00000 -0.00527 58 4 Br 1S 0.00000 0.00956 -0.01134 -0.00655 0.00000 59 2S 0.00000 -0.06397 0.07909 0.04566 0.00000 60 3S 0.00000 0.07717 -0.10086 -0.05823 0.00000 61 4S 0.00000 0.13712 -0.16407 -0.09473 0.00000 62 5S 0.00000 -0.07986 0.03864 0.02231 0.00000 63 6S 0.00000 -0.35224 0.71630 0.41356 0.00000 64 7PX 0.00000 -0.04331 0.02771 0.02779 0.00000 65 7PY 0.00000 -0.02501 0.02779 -0.00438 0.00000 66 7PZ -0.03559 0.00000 0.00000 0.00000 -0.03538 67 8PX 0.00000 0.13412 -0.08592 -0.08607 0.00000 68 8PY 0.00000 0.07743 -0.08607 0.01346 0.00000 69 8PZ 0.11004 0.00000 0.00000 0.00000 0.11303 70 9PX 0.00000 -0.24319 0.14437 0.14339 0.00000 71 9PY 0.00000 -0.14041 0.14339 -0.02120 0.00000 72 9PZ -0.20218 0.00000 0.00000 0.00000 -0.34086 73 10PX 0.00000 -0.45994 0.57928 0.51672 0.00000 74 10PY 0.00000 -0.26555 0.51672 -0.01738 0.00000 75 10PZ -0.26056 0.00000 0.00000 0.00000 0.10295 76 11XX 0.00000 -0.04700 0.05758 0.05078 0.00000 77 11YY 0.00000 -0.03241 0.05159 0.01224 0.00000 78 11ZZ 0.00000 -0.02632 0.03296 0.01903 0.00000 79 11XY 0.00000 -0.01459 0.02625 0.00346 0.00000 80 11XZ -0.01129 0.00000 0.00000 0.00000 -0.00913 81 11YZ -0.00652 0.00000 0.00000 0.00000 -0.00527 61 62 63 64 65 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.40180 0.40180 0.41280 0.45208 0.45208 1 1 B 1S 0.00000 0.00000 -0.03636 0.00000 0.00000 2 2S 0.00000 0.00000 1.30222 0.00000 0.00000 3 2PX 0.00000 -0.90606 0.00000 0.00000 0.10571 4 2PY -0.90606 0.00000 0.00000 -0.10571 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.07066 0.00000 0.00000 7 3PX 0.00000 1.54908 0.00000 0.00000 -0.70684 8 3PY 1.54908 0.00000 0.00000 0.70684 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.01892 0.00000 -0.02433 0.00845 0.00000 11 2S -0.08967 0.00000 0.10671 -0.04657 0.00000 12 3S 0.05023 0.00000 -0.03902 0.04086 0.00000 13 4S 0.26347 0.00000 -0.34108 0.12044 0.00000 14 5S -0.68882 0.00000 1.06511 -0.23554 0.00000 15 6S -0.09020 0.00000 -0.72942 -0.16104 0.00000 16 7PX 0.00000 -0.04635 0.00000 0.00000 -0.07702 17 7PY -0.03698 0.00000 0.00184 -0.06620 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.14805 0.00000 0.00000 0.24721 20 8PY 0.11756 0.00000 -0.00494 0.21275 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 -0.44196 0.00000 0.00000 -0.80742 23 9PY -0.32622 0.00000 -0.03140 -0.70922 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 0.10829 0.00000 0.00000 0.82227 26 10PY 0.62630 0.00000 0.00470 0.94553 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX -0.00396 0.00000 -0.00924 -0.00867 0.00000 29 11YY -0.00208 0.00000 -0.01476 -0.02077 0.00000 30 11ZZ -0.00303 0.00000 -0.00976 -0.00933 0.00000 31 11XY 0.00000 0.01598 0.00000 0.00000 -0.00591 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S -0.00946 0.01639 -0.02433 -0.00422 -0.00732 35 2S 0.04484 -0.07766 0.10671 0.02328 0.04033 36 3S -0.02512 0.04350 -0.03902 -0.02043 -0.03539 37 4S -0.13174 0.22818 -0.34108 -0.06022 -0.10430 38 5S 0.34441 -0.59654 1.06511 0.11777 0.20398 39 6S 0.04510 -0.07812 -0.72942 0.08052 0.13947 40 7PX -0.00406 -0.03933 0.00160 0.06202 0.03040 41 7PY -0.04401 -0.00406 -0.00092 0.04121 -0.06202 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.01320 0.12518 -0.00428 -0.19917 -0.09776 44 8PY 0.14043 0.01320 0.00247 -0.13222 0.19917 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.05012 -0.35515 -0.02720 0.65673 0.33006 47 9PY -0.41302 -0.05012 0.01570 0.42826 -0.65673 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX -0.22431 0.49680 0.00407 -0.76548 -0.50358 50 10PY 0.23779 -0.22431 -0.00235 -0.38032 0.76548 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.01165 0.00378 -0.01338 0.01271 0.01315 53 11YY -0.00864 -0.00901 -0.01062 0.00201 0.01234 54 11ZZ 0.00151 -0.00262 -0.00976 0.00467 0.00808 55 11XY 0.00739 0.00318 0.00276 -0.00047 -0.00671 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S -0.00946 -0.01639 -0.02433 -0.00422 0.00732 59 2S 0.04484 0.07766 0.10671 0.02328 -0.04033 60 3S -0.02512 -0.04350 -0.03902 -0.02043 0.03539 61 4S -0.13174 -0.22818 -0.34108 -0.06022 0.10430 62 5S 0.34441 0.59654 1.06511 0.11777 -0.20398 63 6S 0.04510 0.07812 -0.72942 0.08052 -0.13947 64 7PX 0.00406 -0.03933 -0.00160 -0.06202 0.03040 65 7PY -0.04401 0.00406 -0.00092 0.04121 0.06202 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.01320 0.12518 0.00428 0.19917 -0.09776 68 8PY 0.14043 -0.01320 0.00247 -0.13222 -0.19917 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.05012 -0.35515 0.02720 -0.65673 0.33006 71 9PY -0.41302 0.05012 0.01570 0.42826 0.65673 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.22431 0.49680 -0.00407 0.76548 -0.50358 74 10PY 0.23779 0.22431 -0.00235 -0.38032 -0.76548 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.01165 -0.00378 -0.01338 0.01271 -0.01315 77 11YY -0.00864 0.00901 -0.01062 0.00201 -0.01234 78 11ZZ 0.00151 0.00262 -0.00976 0.00467 -0.00808 79 11XY -0.00739 0.00318 -0.00276 0.00047 -0.00671 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (A1')--V (E")--V (E")--V (A2")--V (E')--V Eigenvalues -- 0.45735 0.50309 0.50309 0.52173 0.54775 1 1 B 1S 0.00594 0.00000 0.00000 0.00000 0.00000 2 2S -0.00939 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.76684 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.53749 0.00000 6 3S 1.25850 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 2.26977 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.12045 0.00000 10 2 Br 1S 0.00230 0.00000 0.00000 0.00000 0.00000 11 2S -0.01850 0.00000 0.00000 0.00000 0.00000 12 3S 0.02846 0.00000 0.00000 0.00000 0.00000 13 4S 0.03128 0.00000 0.00000 0.00000 0.00000 14 5S 0.04265 0.00000 0.00000 0.00000 0.00000 15 6S -0.29280 0.00000 0.00000 0.00000 0.00000 16 7PX 0.00000 0.00000 0.00000 0.00000 0.04284 17 7PY -0.07108 0.00000 0.00000 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.10275 0.06239 0.00000 19 8PX 0.00000 0.00000 0.00000 0.00000 -0.13900 20 8PY 0.22867 0.00000 0.00000 0.00000 0.00000 21 8PZ 0.00000 0.00000 -0.33050 -0.20124 0.00000 22 9PX 0.00000 0.00000 0.00000 0.00000 0.52842 23 9PY -0.77813 0.00000 0.00000 0.00000 0.00000 24 9PZ 0.00000 0.00000 1.10012 0.70025 0.00000 25 10PX 0.00000 0.00000 0.00000 0.00000 -0.96902 26 10PY 1.00156 0.00000 0.00000 0.00000 0.00000 27 10PZ 0.00000 0.00000 -1.06384 -0.89755 0.00000 28 11XX -0.00706 0.00000 0.00000 0.00000 0.00000 29 11YY -0.02516 0.00000 0.00000 0.00000 0.00000 30 11ZZ -0.00906 0.00000 0.00000 0.00000 0.00000 31 11XY 0.00000 0.00000 0.00000 0.00000 0.02763 32 11XZ 0.00000 0.00065 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00134 0.01348 0.00000 34 3 Br 1S 0.00230 0.00000 0.00000 0.00000 -0.01305 35 2S -0.01850 0.00000 0.00000 0.00000 0.05591 36 3S 0.02846 0.00000 0.00000 0.00000 -0.01457 37 4S 0.03128 0.00000 0.00000 0.00000 -0.19526 38 5S 0.04265 0.00000 0.00000 0.00000 0.78935 39 6S -0.29280 0.00000 0.00000 0.00000 -1.52480 40 7PX -0.06156 0.00000 0.00000 0.00000 0.04722 41 7PY 0.03554 0.00000 0.00000 0.00000 -0.00253 42 7PZ 0.00000 0.08898 -0.05137 0.06239 0.00000 43 8PX 0.19804 0.00000 0.00000 0.00000 -0.15311 44 8PY -0.11434 0.00000 0.00000 0.00000 0.00815 45 8PZ 0.00000 -0.28622 0.16525 -0.20124 0.00000 46 9PX -0.67388 0.00000 0.00000 0.00000 0.56413 47 9PY 0.38907 0.00000 0.00000 0.00000 -0.02062 48 9PZ 0.00000 0.95273 -0.55006 0.70025 0.00000 49 10PX 0.86738 0.00000 0.00000 0.00000 -0.20029 50 10PY -0.50078 0.00000 0.00000 0.00000 -0.44383 51 10PZ 0.00000 -0.92131 0.53192 -0.89755 0.00000 52 11XX -0.02063 0.00000 0.00000 0.00000 -0.00271 53 11YY -0.01158 0.00000 0.00000 0.00000 -0.01705 54 11ZZ -0.00906 0.00000 0.00000 0.00000 -0.00476 55 11XY 0.00905 0.00000 0.00000 0.00000 0.01329 56 11XZ 0.00000 0.00116 -0.00030 0.01168 0.00000 57 11YZ 0.00000 -0.00030 0.00082 -0.00674 0.00000 58 4 Br 1S 0.00230 0.00000 0.00000 0.00000 0.01305 59 2S -0.01850 0.00000 0.00000 0.00000 -0.05591 60 3S 0.02846 0.00000 0.00000 0.00000 0.01457 61 4S 0.03128 0.00000 0.00000 0.00000 0.19526 62 5S 0.04265 0.00000 0.00000 0.00000 -0.78935 63 6S -0.29280 0.00000 0.00000 0.00000 1.52480 64 7PX 0.06156 0.00000 0.00000 0.00000 0.04722 65 7PY 0.03554 0.00000 0.00000 0.00000 0.00253 66 7PZ 0.00000 -0.08898 -0.05137 0.06239 0.00000 67 8PX -0.19804 0.00000 0.00000 0.00000 -0.15311 68 8PY -0.11434 0.00000 0.00000 0.00000 -0.00815 69 8PZ 0.00000 0.28622 0.16525 -0.20124 0.00000 70 9PX 0.67388 0.00000 0.00000 0.00000 0.56413 71 9PY 0.38907 0.00000 0.00000 0.00000 0.02062 72 9PZ 0.00000 -0.95273 -0.55006 0.70025 0.00000 73 10PX -0.86738 0.00000 0.00000 0.00000 -0.20029 74 10PY -0.50078 0.00000 0.00000 0.00000 0.44383 75 10PZ 0.00000 0.92131 0.53192 -0.89755 0.00000 76 11XX -0.02063 0.00000 0.00000 0.00000 0.00271 77 11YY -0.01158 0.00000 0.00000 0.00000 0.01705 78 11ZZ -0.00906 0.00000 0.00000 0.00000 0.00476 79 11XY -0.00905 0.00000 0.00000 0.00000 0.01329 80 11XZ 0.00000 0.00116 0.00030 -0.01168 0.00000 81 11YZ 0.00000 0.00030 0.00082 -0.00674 0.00000 71 72 73 74 75 (E')--V (A2')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.54775 0.57615 0.69330 0.69330 0.70174 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.07863 2 2S 0.00000 0.00000 0.00000 0.00000 -2.01879 3 2PX 0.00000 0.00000 0.08437 0.00000 0.00000 4 2PY -0.76684 0.00000 0.00000 0.08437 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 4.37272 7 3PX 0.00000 0.00000 -1.50995 0.00000 0.00000 8 3PY 2.26977 0.00000 0.00000 -1.50995 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S -0.01506 0.00000 0.00000 0.03747 -0.01984 11 2S 0.06456 0.00000 0.00000 -0.16849 0.08411 12 3S -0.01682 0.00000 0.00000 0.06364 -0.01870 13 4S -0.22547 0.00000 0.00000 0.57414 -0.30474 14 5S 0.91147 0.00000 0.00000 -2.12727 1.27924 15 6S -1.76069 0.00000 0.00000 2.68350 -1.93688 16 7PX 0.00000 -0.07184 0.02657 0.00000 0.00000 17 7PY 0.04868 0.00000 0.00000 0.05146 -0.00160 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.23185 -0.08556 0.00000 0.00000 20 8PY -0.15781 0.00000 0.00000 -0.16737 0.00512 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 -0.80173 0.27450 0.00000 0.00000 23 9PY 0.57604 0.00000 0.00000 0.65262 -0.03882 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 0.85508 -0.05112 0.00000 0.00000 26 10PY 0.05596 0.00000 0.00000 -1.44972 0.79609 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX -0.00404 0.00000 0.00000 0.00007 -0.00156 29 11YY -0.01878 0.00000 0.00000 0.03181 -0.03718 30 11ZZ -0.00549 0.00000 0.00000 -0.00191 -0.00414 31 11XY 0.00000 -0.00333 -0.01511 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00753 0.00000 0.03245 -0.01874 -0.01984 35 2S -0.03228 0.00000 -0.14592 0.08425 0.08411 36 3S 0.00841 0.00000 0.05512 -0.03182 -0.01870 37 4S 0.11273 0.00000 0.49722 -0.28707 -0.30474 38 5S -0.45573 0.00000 -1.84227 1.06363 1.27924 39 6S 0.88034 0.00000 2.32398 -1.34175 -1.93688 40 7PX -0.00253 0.03592 0.04523 -0.01078 -0.00139 41 7PY 0.04430 0.06221 -0.01078 0.03279 0.00080 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00815 -0.11593 -0.14692 0.03543 0.00443 44 8PY -0.14370 -0.20079 0.03543 -0.10601 -0.00256 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.02062 0.40086 0.55809 -0.16373 -0.03362 47 9PY 0.54032 0.69431 -0.16373 0.36903 0.01941 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX -0.44383 -0.42754 -1.10007 0.60561 0.68944 50 10PY -0.71277 -0.74052 0.60561 -0.40077 -0.39805 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.02549 0.00250 0.01501 -0.02175 -0.02828 53 11YY -0.01408 -0.00250 0.01260 0.00581 -0.01047 54 11ZZ 0.00275 0.00000 -0.00165 0.00096 -0.00414 55 11XY 0.00828 0.00167 -0.01752 0.00139 0.01781 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00753 0.00000 -0.03245 -0.01874 -0.01984 59 2S -0.03228 0.00000 0.14592 0.08425 0.08411 60 3S 0.00841 0.00000 -0.05512 -0.03182 -0.01870 61 4S 0.11273 0.00000 -0.49722 -0.28707 -0.30474 62 5S -0.45573 0.00000 1.84227 1.06363 1.27924 63 6S 0.88034 0.00000 -2.32398 -1.34175 -1.93688 64 7PX 0.00253 0.03592 0.04523 0.01078 0.00139 65 7PY 0.04430 -0.06221 0.01078 0.03279 0.00080 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.00815 -0.11593 -0.14692 -0.03543 -0.00443 68 8PY -0.14370 0.20079 -0.03543 -0.10601 -0.00256 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.02062 0.40086 0.55809 0.16373 0.03362 71 9PY 0.54032 -0.69431 0.16373 0.36903 0.01941 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.44383 -0.42754 -1.10007 -0.60561 -0.68944 74 10PY -0.71277 0.74052 -0.60561 -0.40077 -0.39805 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.02549 -0.00250 -0.01501 -0.02175 -0.02828 77 11YY -0.01408 0.00250 -0.01260 0.00581 -0.01047 78 11ZZ 0.00275 0.00000 0.00165 0.00096 -0.00414 79 11XY -0.00828 0.00167 -0.01752 -0.00139 -0.01781 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (A1')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 6.57744 6.73676 6.73676 39.54688 41.28947 1 1 B 1S -0.00692 0.00000 0.00000 -0.00520 0.00000 2 2S -0.24854 0.00000 0.00000 -0.31219 0.00000 3 2PX 0.00000 -0.06253 0.00000 0.00000 -0.09387 4 2PY 0.00000 0.00000 -0.06253 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.82211 0.00000 0.00000 1.02961 0.00000 7 3PX 0.00000 0.52015 0.00000 0.00000 0.68457 8 3PY 0.00000 0.00000 0.52015 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 Br 1S 0.04329 0.00000 0.06381 -0.40374 0.00000 11 2S -1.03855 0.00000 -1.47171 -0.97718 0.00000 12 3S 2.96991 0.00000 4.22792 2.84038 0.00000 13 4S -0.06366 0.00000 -0.19944 8.94958 0.00000 14 5S 1.86302 0.00000 2.75802 3.43671 0.00000 15 6S -0.91383 0.00000 -1.46096 -1.28603 0.00000 16 7PX 0.00000 -0.00156 0.00000 0.00000 -0.00174 17 7PY -0.00054 0.00000 -0.00467 -0.00099 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.00515 0.00000 0.00000 0.00595 20 8PY 0.00192 0.00000 0.01591 0.00341 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 -0.01664 0.00000 0.00000 -0.02036 23 9PY -0.01667 0.00000 -0.08461 -0.02249 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 -0.05075 0.00000 0.00000 -0.06498 26 10PY 0.17498 0.00000 0.34890 0.21734 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX -1.37135 0.00000 -1.91675 -5.75606 0.00000 29 11YY -1.37867 0.00000 -1.92447 -5.76500 0.00000 30 11ZZ -1.37194 0.00000 -1.91616 -5.75685 0.00000 31 11XY 0.00000 0.00450 0.00000 0.00000 0.00546 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.04329 0.05526 -0.03191 -0.40374 -0.50481 35 2S -1.03855 -1.27454 0.73586 -0.97718 -1.26852 36 3S 2.96991 3.66148 -2.11396 2.84038 3.70357 37 4S -0.06366 -0.17272 0.09972 8.94958 11.16877 38 5S 1.86302 2.38851 -1.37901 3.43671 4.52867 39 6S -0.91383 -1.26523 0.73048 -1.28603 -1.84240 40 7PX -0.00046 -0.00389 0.00135 -0.00086 -0.00493 41 7PY 0.00027 0.00135 -0.00233 0.00050 0.00184 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00166 0.01322 -0.00466 0.00295 0.01710 44 8PY -0.00096 -0.00466 0.00784 -0.00170 -0.00644 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.01444 -0.06762 0.02943 -0.01947 -0.08760 47 9PY 0.00834 0.02943 -0.03364 0.01124 0.03882 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.15154 0.24899 -0.17306 0.18822 0.32585 50 10PY -0.08749 -0.17306 0.04916 -0.10867 -0.22564 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX -1.37684 -1.66328 0.96419 -5.76276 -7.28184 53 11YY -1.37318 -1.66331 0.95641 -5.75829 -7.28168 54 11ZZ -1.37194 -1.65944 0.95808 -5.75685 -7.27696 55 11XY 0.00366 0.00447 0.00002 0.00447 0.00562 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.04329 -0.05526 -0.03191 -0.40374 0.50481 59 2S -1.03855 1.27454 0.73586 -0.97718 1.26852 60 3S 2.96991 -3.66148 -2.11396 2.84038 -3.70357 61 4S -0.06366 0.17272 0.09972 8.94958 -11.16877 62 5S 1.86302 -2.38851 -1.37901 3.43671 -4.52867 63 6S -0.91383 1.26523 0.73048 -1.28603 1.84240 64 7PX 0.00046 -0.00389 -0.00135 0.00086 -0.00493 65 7PY 0.00027 -0.00135 -0.00233 0.00050 -0.00184 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.00166 0.01322 0.00466 -0.00295 0.01710 68 8PY -0.00096 0.00466 0.00784 -0.00170 0.00644 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.01444 -0.06762 -0.02943 0.01947 -0.08760 71 9PY 0.00834 -0.02943 -0.03364 0.01124 -0.03882 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.15154 0.24899 0.17306 -0.18822 0.32585 74 10PY -0.08749 0.17306 0.04916 -0.10867 0.22564 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX -1.37684 1.66328 0.96419 -5.76276 7.28184 77 11YY -1.37318 1.66331 0.95641 -5.75829 7.28168 78 11ZZ -1.37194 1.65944 0.95808 -5.75685 7.27696 79 11XY -0.00366 0.00447 -0.00002 -0.00447 0.00562 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 (E')--V Eigenvalues -- 41.28947 1 1 B 1S 0.00000 2 2S 0.00000 3 2PX 0.00000 4 2PY -0.09387 5 2PZ 0.00000 6 3S 0.00000 7 3PX 0.00000 8 3PY 0.68457 9 3PZ 0.00000 10 2 Br 1S -0.58290 11 2S -1.46476 12 3S 4.27651 13 4S 12.89659 14 5S 5.22926 15 6S -2.12742 16 7PX 0.00000 17 7PY -0.00599 18 7PZ 0.00000 19 8PX 0.00000 20 8PY 0.02082 21 8PZ 0.00000 22 9PX 0.00000 23 9PY -0.11001 24 9PZ 0.00000 25 10PX 0.00000 26 10PY 0.45613 27 10PZ 0.00000 28 11XX -8.40334 29 11YY -8.41317 30 11ZZ -8.40271 31 11XY 0.00000 32 11XZ 0.00000 33 11YZ 0.00000 34 3 Br 1S 0.29145 35 2S 0.73238 36 3S -2.13825 37 4S -6.44829 38 5S -2.61463 39 6S 1.06371 40 7PX 0.00184 41 7PY -0.00280 42 7PZ 0.00000 43 8PX -0.00644 44 8PY 0.00967 45 8PZ 0.00000 46 9PX 0.03882 47 9PY -0.04277 48 9PZ 0.00000 49 10PX -0.22564 50 10PY 0.06530 51 10PZ 0.00000 52 11XX 4.20890 53 11YY 4.19935 54 11ZZ 4.20135 55 11XY -0.00009 56 11XZ 0.00000 57 11YZ 0.00000 58 4 Br 1S 0.29145 59 2S 0.73238 60 3S -2.13825 61 4S -6.44829 62 5S -2.61463 63 6S 1.06371 64 7PX -0.00184 65 7PY -0.00280 66 7PZ 0.00000 67 8PX 0.00644 68 8PY 0.00967 69 8PZ 0.00000 70 9PX -0.03882 71 9PY -0.04277 72 9PZ 0.00000 73 10PX 0.22564 74 10PY 0.06530 75 10PZ 0.00000 76 11XX 4.20890 77 11YY 4.19935 78 11ZZ 4.20135 79 11XY 0.00009 80 11XZ 0.00000 81 11YZ 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05299 2 2S -0.06777 0.27567 3 2PX 0.00000 0.00000 0.27772 4 2PY 0.00000 0.00000 0.00000 0.27772 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11445 6 3S -0.17710 0.25199 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10100 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10100 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08596 10 2 Br 1S 0.00032 -0.00767 0.00000 -0.00693 0.00000 11 2S 0.00102 0.03105 0.00000 0.03476 0.00000 12 3S -0.00561 -0.01255 0.00000 -0.02625 0.00000 13 4S 0.00005 -0.03139 0.00000 -0.06323 0.00000 14 5S -0.01633 0.00913 0.00000 0.06127 0.00000 15 6S 0.03850 -0.05233 0.00000 -0.03645 0.00000 16 7PX 0.00000 0.00000 0.00850 0.00000 0.00000 17 7PY 0.01667 -0.03257 0.00000 -0.05921 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.02696 19 8PX 0.00000 0.00000 -0.02331 0.00000 0.00000 20 8PY -0.04994 0.09668 0.00000 0.17835 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08082 22 9PX 0.00000 0.00000 0.04129 0.00000 0.00000 23 9PY 0.08926 -0.17101 0.00000 -0.32097 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.14477 25 10PX 0.00000 0.00000 0.00758 0.00000 0.00000 26 10PY 0.03361 -0.07552 0.00000 -0.18787 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.10851 28 11XX 0.00493 0.01172 0.00000 0.00876 0.00000 29 11YY 0.00504 -0.00412 0.00000 0.01434 0.00000 30 11ZZ 0.00463 0.00952 0.00000 0.00837 0.00000 31 11XY 0.00000 0.00000 0.01097 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00423 34 3 Br 1S 0.00032 -0.00767 -0.00600 0.00346 0.00000 35 2S 0.00102 0.03105 0.03010 -0.01738 0.00000 36 3S -0.00561 -0.01255 -0.02273 0.01312 0.00000 37 4S 0.00005 -0.03139 -0.05476 0.03162 0.00000 38 5S -0.01633 0.00913 0.05306 -0.03063 0.00000 39 6S 0.03850 -0.05233 -0.03157 0.01823 0.00000 40 7PX 0.01443 -0.02821 -0.04228 0.02932 0.00000 41 7PY -0.00833 0.01629 0.02932 -0.00843 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.02696 43 8PX -0.04325 0.08373 0.12794 -0.08732 0.00000 44 8PY 0.02497 -0.04834 -0.08732 0.02711 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08082 46 9PX 0.07730 -0.14810 -0.23040 0.15686 0.00000 47 9PY -0.04463 0.08550 0.15686 -0.04927 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.14477 49 10PX 0.02911 -0.06540 -0.13901 0.08463 0.00000 50 10PY -0.01681 0.03776 0.08463 -0.04128 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.10851 52 11XX 0.00501 -0.00016 0.01533 0.00065 0.00000 53 11YY 0.00496 0.00776 0.00468 -0.01220 0.00000 54 11ZZ 0.00463 0.00952 0.00725 -0.00419 0.00000 55 11XY -0.00005 0.00792 0.00033 0.00614 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00366 57 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00211 58 4 Br 1S 0.00032 -0.00767 0.00600 0.00346 0.00000 59 2S 0.00102 0.03105 -0.03010 -0.01738 0.00000 60 3S -0.00561 -0.01255 0.02273 0.01312 0.00000 61 4S 0.00005 -0.03139 0.05476 0.03162 0.00000 62 5S -0.01633 0.00913 -0.05306 -0.03063 0.00000 63 6S 0.03850 -0.05233 0.03157 0.01823 0.00000 64 7PX -0.01443 0.02821 -0.04228 -0.02932 0.00000 65 7PY -0.00833 0.01629 -0.02932 -0.00843 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.02696 67 8PX 0.04325 -0.08373 0.12794 0.08732 0.00000 68 8PY 0.02497 -0.04834 0.08732 0.02711 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08082 70 9PX -0.07730 0.14810 -0.23040 -0.15686 0.00000 71 9PY -0.04463 0.08550 -0.15686 -0.04927 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.14477 73 10PX -0.02911 0.06540 -0.13901 -0.08463 0.00000 74 10PY -0.01681 0.03776 -0.08463 -0.04128 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.10851 76 11XX 0.00501 -0.00016 -0.01533 0.00065 0.00000 77 11YY 0.00496 0.00776 -0.00468 -0.01220 0.00000 78 11ZZ 0.00463 0.00952 -0.00725 -0.00419 0.00000 79 11XY 0.00005 -0.00792 0.00033 -0.00614 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00366 81 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00211 6 7 8 9 10 6 3S 0.27729 7 3PX 0.00000 0.08995 8 3PY 0.00000 0.00000 0.08995 9 3PZ 0.00000 0.00000 0.00000 0.06496 10 2 Br 1S 0.03024 0.00000 0.02644 0.00000 2.40725 11 2S -0.14504 0.00000 -0.12358 0.00000 -1.26238 12 3S 0.10847 0.00000 0.08677 0.00000 0.37202 13 4S 0.18151 0.00000 0.14486 0.00000 0.68866 14 5S -0.02274 0.00000 -0.00092 0.00000 0.15360 15 6S -0.13954 0.00000 -0.11463 0.00000 -0.16029 16 7PX 0.00000 0.02230 0.00000 0.00000 0.00000 17 7PY -0.02287 0.00000 -0.01142 0.00000 -0.00160 18 7PZ 0.00000 0.00000 0.00000 0.01565 0.00000 19 8PX 0.00000 -0.08099 0.00000 0.00000 0.00000 20 8PY 0.09114 0.00000 0.04886 0.00000 0.00385 21 8PZ 0.00000 0.00000 0.00000 -0.05788 0.00000 22 9PX 0.00000 0.15227 0.00000 0.00000 0.00000 23 9PY -0.17299 0.00000 -0.09356 0.00000 -0.00928 24 9PZ 0.00000 0.00000 0.00000 0.10899 0.00000 25 10PX 0.00000 0.11186 0.00000 0.00000 0.00000 26 10PY -0.07302 0.00000 -0.02700 0.00000 0.01750 27 10PZ 0.00000 0.00000 0.00000 0.08136 0.00000 28 11XX -0.07738 0.00000 -0.05856 0.00000 -0.28221 29 11YY -0.01957 0.00000 -0.01730 0.00000 -0.28350 30 11ZZ -0.06882 0.00000 -0.05916 0.00000 -0.28225 31 11XY 0.00000 -0.05264 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 -0.01244 0.00000 34 3 Br 1S 0.03024 0.02289 -0.01322 0.00000 0.00028 35 2S -0.14504 -0.10702 0.06179 0.00000 0.00026 36 3S 0.10847 0.07515 -0.04338 0.00000 -0.00252 37 4S 0.18151 0.12545 -0.07243 0.00000 -0.00230 38 5S -0.02274 -0.00079 0.00046 0.00000 -0.00439 39 6S -0.13954 -0.09927 0.05731 0.00000 0.00415 40 7PX -0.01980 -0.00299 0.01460 0.00000 0.00002 41 7PY 0.01143 0.01460 0.01387 0.00000 0.00028 42 7PZ 0.00000 0.00000 0.00000 0.01565 0.00000 43 8PX 0.07893 0.01640 -0.05623 0.00000 0.00011 44 8PY -0.04557 -0.05623 -0.04853 0.00000 -0.00123 45 8PZ 0.00000 0.00000 0.00000 -0.05788 0.00000 46 9PX -0.14981 -0.03210 0.10645 0.00000 0.00036 47 9PY 0.08649 0.10645 0.09081 0.00000 0.00171 48 9PZ 0.00000 0.00000 0.00000 0.10899 0.00000 49 10PX -0.06324 0.00771 0.06013 0.00000 -0.00309 50 10PY 0.03651 0.06013 0.07715 0.00000 0.00105 51 10PZ 0.00000 0.00000 0.00000 0.08136 0.00000 52 11XX -0.03403 -0.04365 -0.02038 0.00000 0.00289 53 11YY -0.06293 -0.02204 0.05831 0.00000 0.00256 54 11ZZ -0.06882 -0.05123 0.02958 0.00000 0.00274 55 11XY -0.02890 -0.03103 -0.01248 0.00000 0.00025 56 11XZ 0.00000 0.00000 0.00000 -0.01077 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00622 0.00000 58 4 Br 1S 0.03024 -0.02289 -0.01322 0.00000 0.00028 59 2S -0.14504 0.10702 0.06179 0.00000 0.00026 60 3S 0.10847 -0.07515 -0.04338 0.00000 -0.00252 61 4S 0.18151 -0.12545 -0.07243 0.00000 -0.00230 62 5S -0.02274 0.00079 0.00046 0.00000 -0.00439 63 6S -0.13954 0.09927 0.05731 0.00000 0.00415 64 7PX 0.01980 -0.00299 -0.01460 0.00000 -0.00002 65 7PY 0.01143 -0.01460 0.01387 0.00000 0.00028 66 7PZ 0.00000 0.00000 0.00000 0.01565 0.00000 67 8PX -0.07893 0.01640 0.05623 0.00000 -0.00011 68 8PY -0.04557 0.05623 -0.04853 0.00000 -0.00123 69 8PZ 0.00000 0.00000 0.00000 -0.05788 0.00000 70 9PX 0.14981 -0.03210 -0.10645 0.00000 -0.00036 71 9PY 0.08649 -0.10645 0.09081 0.00000 0.00171 72 9PZ 0.00000 0.00000 0.00000 0.10899 0.00000 73 10PX 0.06324 0.00771 -0.06013 0.00000 0.00309 74 10PY 0.03651 -0.06013 0.07715 0.00000 0.00105 75 10PZ 0.00000 0.00000 0.00000 0.08136 0.00000 76 11XX -0.03403 0.04365 -0.02038 0.00000 0.00289 77 11YY -0.06293 0.02204 0.05831 0.00000 0.00256 78 11ZZ -0.06882 0.05123 0.02958 0.00000 0.00274 79 11XY 0.02890 -0.03103 0.01248 0.00000 -0.00025 80 11XZ 0.00000 0.00000 0.00000 0.01077 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00622 0.00000 11 12 13 14 15 11 2S 4.40755 12 3S -1.92943 1.44915 13 4S -3.29619 2.44803 4.16182 14 5S -0.53721 0.09531 0.03150 0.87277 15 6S 0.82351 -0.69227 -1.26491 0.55383 0.84112 16 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 7PY 0.00654 -0.00508 -0.00791 0.01601 0.01968 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 8PY -0.02573 0.03269 0.04620 -0.01848 -0.09220 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 9PY 0.05637 -0.06263 -0.09445 0.01976 0.17986 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 10PY -0.06702 0.02181 0.03960 0.04025 0.06847 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 1.20788 -0.70329 -1.19105 -0.11527 0.35850 29 11YY 1.21024 -0.69864 -1.19613 -0.06337 0.27647 30 11ZZ 1.20839 -0.70447 -1.19150 -0.11422 0.35596 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00026 -0.00252 -0.00230 -0.00439 0.00415 35 2S -0.00714 0.01295 0.01381 0.01984 -0.01800 36 3S 0.01295 -0.01004 -0.01212 -0.01180 0.00989 37 4S 0.01381 -0.01212 -0.01266 -0.01734 0.01532 38 5S 0.01984 -0.01180 -0.01734 -0.00942 0.01005 39 6S -0.01800 0.00989 0.01532 0.01005 -0.00799 40 7PX 0.00067 -0.00146 -0.00230 0.00074 -0.00386 41 7PY -0.00362 0.00595 0.00902 0.00042 -0.01907 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX -0.00092 0.00112 0.00314 -0.00782 0.01811 44 8PY 0.00902 -0.01188 -0.01999 0.00819 0.05592 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.00119 0.00038 -0.00258 0.01593 -0.03622 47 9PY -0.01359 0.01890 0.03353 -0.01803 -0.10018 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.01333 -0.00719 -0.01382 0.00485 -0.02405 50 10PY -0.00819 0.01120 0.02051 -0.01055 -0.07021 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX -0.01257 0.00534 0.01050 -0.00226 0.02064 53 11YY -0.01317 0.00981 0.01053 0.01748 -0.03063 54 11ZZ -0.01331 0.00853 0.01132 0.00875 -0.00853 55 11XY -0.00036 -0.00132 0.00130 -0.00981 0.01849 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00026 -0.00252 -0.00230 -0.00439 0.00415 59 2S -0.00714 0.01295 0.01381 0.01984 -0.01800 60 3S 0.01295 -0.01004 -0.01212 -0.01180 0.00989 61 4S 0.01381 -0.01212 -0.01266 -0.01734 0.01532 62 5S 0.01984 -0.01180 -0.01734 -0.00942 0.01005 63 6S -0.01800 0.00989 0.01532 0.01005 -0.00799 64 7PX -0.00067 0.00146 0.00230 -0.00074 0.00386 65 7PY -0.00362 0.00595 0.00902 0.00042 -0.01907 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00092 -0.00112 -0.00314 0.00782 -0.01811 68 8PY 0.00902 -0.01188 -0.01999 0.00819 0.05592 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00119 -0.00038 0.00258 -0.01593 0.03622 71 9PY -0.01359 0.01890 0.03353 -0.01803 -0.10018 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.01333 0.00719 0.01382 -0.00485 0.02405 74 10PY -0.00819 0.01120 0.02051 -0.01055 -0.07021 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX -0.01257 0.00534 0.01050 -0.00226 0.02064 77 11YY -0.01317 0.00981 0.01053 0.01748 -0.03063 78 11ZZ -0.01331 0.00853 0.01132 0.00875 -0.00853 79 11XY 0.00036 0.00132 -0.00130 0.00981 -0.01849 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7PX 2.30601 17 7PY 0.00000 2.29865 18 7PZ 0.00000 0.00000 2.30433 19 8PX -0.86849 0.00000 0.00000 2.47866 20 8PY 0.00000 -0.84594 0.00000 0.00000 2.40980 21 8PZ 0.00000 0.00000 -0.86327 0.00000 0.00000 22 9PX 0.07488 0.00000 0.00000 -0.35722 0.00000 23 9PY 0.00000 0.03297 0.00000 0.00000 -0.23195 24 9PZ 0.00000 0.00000 0.06487 0.00000 0.00000 25 10PX 0.13244 0.00000 0.00000 -0.35318 0.00000 26 10PY 0.00000 0.08481 0.00000 0.00000 -0.19205 27 10PZ 0.00000 0.00000 0.12626 0.00000 0.00000 28 11XX 0.00000 -0.00258 0.00000 0.00000 -0.01245 29 11YY 0.00000 0.00008 0.00000 0.00000 -0.02083 30 11ZZ 0.00000 -0.00250 0.00000 0.00000 -0.01268 31 11XY -0.00006 0.00000 0.00000 0.00011 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00013 0.00000 0.00000 34 3 Br 1S 0.00025 -0.00012 0.00000 -0.00100 0.00071 35 2S -0.00280 0.00239 0.00000 0.00735 -0.00530 36 3S 0.00442 -0.00424 0.00000 -0.00972 0.00691 37 4S 0.00666 -0.00650 0.00000 -0.01574 0.01272 38 5S 0.00073 0.00043 0.00000 0.00318 -0.01087 39 6S -0.01845 0.00619 0.00000 0.05748 -0.01228 40 7PX 0.00096 -0.00158 0.00000 -0.00297 0.00491 41 7PY -0.00184 0.00293 0.00000 0.00581 -0.00919 42 7PZ 0.00000 0.00000 -0.00230 0.00000 0.00000 43 8PX -0.00299 0.00493 0.00000 0.00929 -0.01534 44 8PY 0.00583 -0.00917 0.00000 -0.01853 0.02885 45 8PZ 0.00000 0.00000 0.00711 0.00000 0.00000 46 9PX 0.00549 -0.00905 0.00000 -0.01756 0.02887 47 9PY -0.01075 0.01606 0.00000 0.03582 -0.05230 48 9PZ 0.00000 0.00000 -0.01285 0.00000 0.00000 49 10PX 0.01214 -0.00683 0.00000 -0.03850 0.01882 50 10PY -0.01652 0.02016 0.00000 0.04854 -0.05850 51 10PZ 0.00000 0.00000 -0.01441 0.00000 0.00000 52 11XX -0.00299 0.00277 0.00000 0.00472 -0.00155 53 11YY -0.00328 0.00394 0.00000 0.00558 -0.00514 54 11ZZ -0.00257 0.00320 0.00000 0.00340 -0.00290 55 11XY 0.00055 -0.00041 0.00000 -0.00173 0.00130 56 11XZ 0.00000 0.00000 0.00037 0.00000 0.00000 57 11YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 58 4 Br 1S -0.00025 -0.00012 0.00000 0.00100 0.00071 59 2S 0.00280 0.00239 0.00000 -0.00735 -0.00530 60 3S -0.00442 -0.00424 0.00000 0.00972 0.00691 61 4S -0.00666 -0.00650 0.00000 0.01574 0.01272 62 5S -0.00073 0.00043 0.00000 -0.00318 -0.01087 63 6S 0.01845 0.00619 0.00000 -0.05748 -0.01228 64 7PX 0.00096 0.00158 0.00000 -0.00297 -0.00491 65 7PY 0.00184 0.00293 0.00000 -0.00581 -0.00919 66 7PZ 0.00000 0.00000 -0.00230 0.00000 0.00000 67 8PX -0.00299 -0.00493 0.00000 0.00929 0.01534 68 8PY -0.00583 -0.00917 0.00000 0.01853 0.02885 69 8PZ 0.00000 0.00000 0.00711 0.00000 0.00000 70 9PX 0.00549 0.00905 0.00000 -0.01756 -0.02887 71 9PY 0.01075 0.01606 0.00000 -0.03582 -0.05230 72 9PZ 0.00000 0.00000 -0.01285 0.00000 0.00000 73 10PX 0.01214 0.00683 0.00000 -0.03850 -0.01882 74 10PY 0.01652 0.02016 0.00000 -0.04854 -0.05850 75 10PZ 0.00000 0.00000 -0.01441 0.00000 0.00000 76 11XX 0.00299 0.00277 0.00000 -0.00472 -0.00155 77 11YY 0.00328 0.00394 0.00000 -0.00558 -0.00514 78 11ZZ 0.00257 0.00320 0.00000 -0.00340 -0.00290 79 11XY 0.00055 0.00041 0.00000 -0.00173 -0.00130 80 11XZ 0.00000 0.00000 -0.00037 0.00000 0.00000 81 11YZ 0.00000 0.00000 -0.00029 0.00000 0.00000 21 22 23 24 25 21 8PZ 2.46240 22 9PX 0.00000 0.75623 23 9PY 0.00000 0.00000 0.53298 24 9PZ -0.32560 0.00000 0.00000 0.69499 25 10PX 0.00000 0.61300 0.00000 0.00000 0.50287 26 10PY 0.00000 0.00000 0.31273 0.00000 0.00000 27 10PZ -0.33569 0.00000 0.00000 0.57826 0.00000 28 11XX 0.00000 0.00000 0.02977 0.00000 0.00000 29 11YY 0.00000 0.00000 0.03558 0.00000 0.00000 30 11ZZ 0.00000 0.00000 0.03028 0.00000 0.00000 31 11XY 0.00000 -0.00365 0.00000 0.00000 0.01803 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ -0.00045 0.00000 0.00000 -0.00146 0.00000 34 3 Br 1S 0.00000 0.00166 -0.00054 0.00000 -0.00064 35 2S 0.00000 -0.01237 0.00576 0.00000 -0.00043 36 3S 0.00000 0.01655 -0.00912 0.00000 0.00611 37 4S 0.00000 0.02775 -0.01900 0.00000 0.01085 38 5S 0.00000 -0.00765 0.02281 0.00000 -0.00671 39 6S 0.00000 -0.10487 0.01872 0.00000 -0.07283 40 7PX 0.00000 0.00484 -0.00867 0.00000 0.00804 41 7PY 0.00000 -0.01038 0.01671 0.00000 -0.01415 42 7PZ 0.00711 0.00000 0.00000 -0.01285 0.00000 43 8PX 0.00000 -0.01560 0.02774 0.00000 -0.02433 44 8PY 0.00000 0.03469 -0.05426 0.00000 0.04036 45 8PZ -0.02197 0.00000 0.00000 0.03965 0.00000 46 9PX 0.00000 0.02991 -0.05281 0.00000 0.04487 47 9PY 0.00000 -0.06839 0.09989 0.00000 -0.07511 48 9PZ 0.03965 0.00000 0.00000 -0.07152 0.00000 49 10PX 0.00000 0.06851 -0.03294 0.00000 0.06714 50 10PY 0.00000 -0.08877 0.10725 0.00000 -0.08356 51 10PZ 0.04599 0.00000 0.00000 -0.08364 0.00000 52 11XX 0.00000 -0.00758 0.00070 0.00000 -0.00227 53 11YY 0.00000 -0.00931 0.00727 0.00000 -0.00598 54 11ZZ 0.00000 -0.00547 0.00285 0.00000 0.00150 55 11XY 0.00000 0.00230 -0.00189 0.00000 0.00937 56 11XZ -0.00119 0.00000 0.00000 0.00123 0.00000 57 11YZ 0.00092 0.00000 0.00000 -0.00133 0.00000 58 4 Br 1S 0.00000 -0.00166 -0.00054 0.00000 0.00064 59 2S 0.00000 0.01237 0.00576 0.00000 0.00043 60 3S 0.00000 -0.01655 -0.00912 0.00000 -0.00611 61 4S 0.00000 -0.02775 -0.01900 0.00000 -0.01085 62 5S 0.00000 0.00765 0.02281 0.00000 0.00671 63 6S 0.00000 0.10487 0.01872 0.00000 0.07283 64 7PX 0.00000 0.00484 0.00867 0.00000 0.00804 65 7PY 0.00000 0.01038 0.01671 0.00000 0.01415 66 7PZ 0.00711 0.00000 0.00000 -0.01285 0.00000 67 8PX 0.00000 -0.01560 -0.02774 0.00000 -0.02433 68 8PY 0.00000 -0.03469 -0.05426 0.00000 -0.04036 69 8PZ -0.02197 0.00000 0.00000 0.03965 0.00000 70 9PX 0.00000 0.02991 0.05281 0.00000 0.04487 71 9PY 0.00000 0.06839 0.09989 0.00000 0.07511 72 9PZ 0.03965 0.00000 0.00000 -0.07152 0.00000 73 10PX 0.00000 0.06851 0.03294 0.00000 0.06714 74 10PY 0.00000 0.08877 0.10725 0.00000 0.08356 75 10PZ 0.04599 0.00000 0.00000 -0.08364 0.00000 76 11XX 0.00000 0.00758 0.00070 0.00000 0.00227 77 11YY 0.00000 0.00931 0.00727 0.00000 0.00598 78 11ZZ 0.00000 0.00547 0.00285 0.00000 -0.00150 79 11XY 0.00000 0.00230 0.00189 0.00000 0.00937 80 11XZ 0.00119 0.00000 0.00000 -0.00123 0.00000 81 11YZ 0.00092 0.00000 0.00000 -0.00133 0.00000 26 27 28 29 30 26 10PY 0.20601 27 10PZ 0.00000 0.48613 28 11XX -0.03707 0.00000 2.38442 29 11YY 0.03293 0.00000 -0.62010 2.37156 30 11ZZ -0.03590 0.00000 -0.61499 -0.61961 2.38557 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00983 0.00000 0.00000 0.00000 34 3 Br 1S -0.00320 0.00000 0.00283 0.00262 0.00274 35 2S 0.01564 0.00000 -0.01329 -0.01245 -0.01331 36 3S -0.01183 0.00000 0.00770 0.00745 0.00853 37 4S -0.02223 0.00000 0.01150 0.00953 0.01132 38 5S 0.00947 0.00000 0.00518 0.01004 0.00875 39 6S 0.01428 0.00000 -0.00395 -0.00605 -0.00853 40 7PX -0.00447 0.00000 0.00149 0.00118 0.00149 41 7PY 0.02425 0.00000 -0.00409 -0.00470 -0.00383 42 7PZ 0.00000 -0.01441 0.00000 0.00000 0.00000 43 8PX 0.01064 0.00000 -0.00080 0.00016 -0.00081 44 8PY -0.07267 0.00000 0.00516 0.00711 0.00440 45 8PZ 0.00000 0.04599 0.00000 0.00000 0.00000 46 9PX -0.01929 0.00000 0.00007 -0.00161 -0.00026 47 9PY 0.13090 0.00000 -0.00829 -0.01032 -0.00616 48 9PZ 0.00000 -0.08364 0.00000 0.00000 0.00000 49 10PX -0.00942 0.00000 0.00411 0.00075 0.00676 50 10PY 0.12082 0.00000 -0.00010 -0.01224 -0.00218 51 10PZ 0.00000 -0.08860 0.00000 0.00000 0.00000 52 11XX -0.00934 0.00000 -0.00429 -0.00371 -0.00511 53 11YY 0.01973 0.00000 -0.00722 -0.00806 -0.00795 54 11ZZ 0.00695 0.00000 -0.00644 -0.00663 -0.00714 55 11XY -0.01180 0.00000 0.00100 0.00161 0.00108 56 11XZ 0.00000 0.00640 0.00000 0.00000 0.00000 57 11YZ 0.00000 -0.00344 0.00000 0.00000 0.00000 58 4 Br 1S -0.00320 0.00000 0.00283 0.00262 0.00274 59 2S 0.01564 0.00000 -0.01329 -0.01245 -0.01331 60 3S -0.01183 0.00000 0.00770 0.00745 0.00853 61 4S -0.02223 0.00000 0.01150 0.00953 0.01132 62 5S 0.00947 0.00000 0.00518 0.01004 0.00875 63 6S 0.01428 0.00000 -0.00395 -0.00605 -0.00853 64 7PX 0.00447 0.00000 -0.00149 -0.00118 -0.00149 65 7PY 0.02425 0.00000 -0.00409 -0.00470 -0.00383 66 7PZ 0.00000 -0.01441 0.00000 0.00000 0.00000 67 8PX -0.01064 0.00000 0.00080 -0.00016 0.00081 68 8PY -0.07267 0.00000 0.00516 0.00711 0.00440 69 8PZ 0.00000 0.04599 0.00000 0.00000 0.00000 70 9PX 0.01929 0.00000 -0.00007 0.00161 0.00026 71 9PY 0.13090 0.00000 -0.00829 -0.01032 -0.00616 72 9PZ 0.00000 -0.08364 0.00000 0.00000 0.00000 73 10PX 0.00942 0.00000 -0.00411 -0.00075 -0.00676 74 10PY 0.12082 0.00000 -0.00010 -0.01224 -0.00218 75 10PZ 0.00000 -0.08860 0.00000 0.00000 0.00000 76 11XX -0.00934 0.00000 -0.00429 -0.00371 -0.00511 77 11YY 0.01973 0.00000 -0.00722 -0.00806 -0.00795 78 11ZZ 0.00695 0.00000 -0.00644 -0.00663 -0.00714 79 11XY 0.01180 0.00000 -0.00100 -0.00161 -0.00108 80 11XZ 0.00000 -0.00640 0.00000 0.00000 0.00000 81 11YZ 0.00000 -0.00344 0.00000 0.00000 0.00000 31 32 33 34 35 31 11XY 1.99883 32 11XZ 0.00000 2.00000 33 11YZ 0.00000 0.00000 1.99967 34 3 Br 1S 0.00028 0.00000 0.00000 2.40725 35 2S 0.00012 0.00000 0.00000 -1.26238 4.40755 36 3S -0.00290 0.00000 0.00000 0.37202 -1.92943 37 4S 0.00064 0.00000 0.00000 0.68866 -3.29619 38 5S -0.01477 0.00000 0.00000 0.15360 -0.53721 39 6S 0.03488 0.00000 0.00000 -0.16029 0.82351 40 7PX -0.00047 0.00000 0.00000 -0.00138 0.00567 41 7PY 0.00076 0.00000 0.00000 0.00080 -0.00327 42 7PZ 0.00000 -0.00007 0.00046 0.00000 0.00000 43 8PX 0.00147 0.00000 0.00000 0.00334 -0.02228 44 8PY -0.00235 0.00000 0.00000 -0.00193 0.01286 45 8PZ 0.00000 0.00021 -0.00149 0.00000 0.00000 46 9PX -0.00265 0.00000 0.00000 -0.00803 0.04882 47 9PY 0.00386 0.00000 0.00000 0.00464 -0.02818 48 9PZ 0.00000 -0.00054 0.00173 0.00000 0.00000 49 10PX -0.01443 0.00000 0.00000 0.01516 -0.05804 50 10PY 0.01588 0.00000 0.00000 -0.00875 0.03351 51 10PZ 0.00000 0.00022 0.00727 0.00000 0.00000 52 11XX 0.00230 0.00000 0.00000 -0.28318 1.20965 53 11YY 0.00264 0.00000 0.00000 -0.28253 1.20847 54 11ZZ 0.00196 0.00000 0.00000 -0.28225 1.20839 55 11XY -0.00079 0.00000 0.00000 0.00065 -0.00118 56 11XZ 0.00000 0.00000 -0.00028 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00016 0.00000 0.00000 58 4 Br 1S -0.00028 0.00000 0.00000 0.00028 0.00026 59 2S -0.00012 0.00000 0.00000 0.00026 -0.00714 60 3S 0.00290 0.00000 0.00000 -0.00252 0.01295 61 4S -0.00064 0.00000 0.00000 -0.00230 0.01381 62 5S 0.01477 0.00000 0.00000 -0.00439 0.01984 63 6S -0.03488 0.00000 0.00000 0.00415 -0.01800 64 7PX -0.00047 0.00000 0.00000 0.00023 -0.00347 65 7PY -0.00076 0.00000 0.00000 -0.00016 0.00123 66 7PZ 0.00000 0.00007 0.00046 0.00000 0.00000 67 8PX 0.00147 0.00000 0.00000 -0.00112 0.00827 68 8PY 0.00235 0.00000 0.00000 0.00051 -0.00371 69 8PZ 0.00000 -0.00021 -0.00149 0.00000 0.00000 70 9PX -0.00265 0.00000 0.00000 0.00130 -0.01117 71 9PY -0.00386 0.00000 0.00000 -0.00117 0.00783 72 9PZ 0.00000 0.00054 0.00173 0.00000 0.00000 73 10PX -0.01443 0.00000 0.00000 0.00245 -0.01376 74 10PY -0.01588 0.00000 0.00000 0.00215 -0.00745 75 10PZ 0.00000 -0.00022 0.00727 0.00000 0.00000 76 11XX -0.00230 0.00000 0.00000 0.00246 -0.01275 77 11YY -0.00264 0.00000 0.00000 0.00299 -0.01300 78 11ZZ -0.00196 0.00000 0.00000 0.00274 -0.01331 79 11XY -0.00079 0.00000 0.00000 0.00004 0.00048 80 11XZ 0.00000 0.00000 0.00028 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00016 0.00000 0.00000 36 37 38 39 40 36 3S 1.44915 37 4S 2.44803 4.16182 38 5S 0.09531 0.03150 0.87277 39 6S -0.69227 -1.26491 0.55383 0.84112 40 7PX -0.00440 -0.00685 0.01387 0.01704 2.30049 41 7PY 0.00254 0.00395 -0.00801 -0.00984 0.00319 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.02831 0.04001 -0.01600 -0.07984 -0.85158 44 8PY -0.01635 -0.02310 0.00924 0.04610 -0.00976 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX -0.05424 -0.08179 0.01711 0.15577 0.04345 47 9PY 0.03132 0.04722 -0.00988 -0.08993 0.01815 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.01889 0.03429 0.03485 0.05930 0.09672 50 10PY -0.01091 -0.01980 -0.02012 -0.03424 0.02062 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX -0.69981 -1.19486 -0.07634 0.29698 -0.00053 53 11YY -0.70213 -1.19232 -0.10229 0.33799 -0.00164 54 11ZZ -0.70447 -1.19150 -0.11422 0.35596 -0.00217 55 11XY -0.00232 0.00254 -0.02595 0.04101 -0.00117 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S -0.00252 -0.00230 -0.00439 0.00415 -0.00023 59 2S 0.01295 0.01381 0.01984 -0.01800 0.00347 60 3S -0.01004 -0.01212 -0.01180 0.00989 -0.00588 61 4S -0.01212 -0.01266 -0.01734 0.01532 -0.00896 62 5S -0.01180 -0.01734 -0.00942 0.01005 0.00001 63 6S 0.00989 0.01532 0.01005 -0.00799 0.01458 64 7PX 0.00588 0.00896 -0.00001 -0.01458 0.00392 65 7PY -0.00171 -0.00252 -0.00085 0.01288 -0.00013 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.01084 -0.01888 0.01100 0.03937 -0.01228 68 8PY 0.00497 0.00727 0.00268 -0.04364 0.00044 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.01618 0.03033 -0.02358 -0.06865 0.02199 71 9PY -0.00978 -0.01453 -0.00478 0.08146 -0.00048 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.01330 0.02468 -0.01156 -0.04878 0.02826 74 10PY 0.00062 0.00171 0.00107 0.05593 -0.00248 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00968 0.00954 0.01990 -0.03168 0.00524 77 11YY 0.00546 0.01148 -0.00468 0.02168 0.00371 78 11ZZ 0.00853 0.01132 0.00875 -0.00853 0.00406 79 11XY -0.00157 -0.00067 -0.00496 0.01639 -0.00026 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PY 2.30417 42 7PZ 0.00000 2.30433 43 8PX -0.00976 0.00000 2.42702 44 8PY -0.86285 0.00000 0.02982 2.46145 45 8PZ 0.00000 -0.86327 0.00000 0.00000 2.46240 46 9PX 0.01815 0.00000 -0.26327 -0.05424 0.00000 47 9PY 0.06441 0.00000 -0.05424 -0.32591 0.00000 48 9PZ 0.00000 0.06487 0.00000 0.00000 -0.32560 49 10PX 0.02062 0.00000 -0.23233 -0.06977 0.00000 50 10PY 0.12053 0.00000 -0.06977 -0.31290 0.00000 51 10PZ 0.00000 0.12626 0.00000 0.00000 -0.33569 52 11XX 0.00026 0.00000 -0.01618 0.00944 0.00000 53 11YY 0.00099 0.00000 -0.01264 0.00720 0.00000 54 11ZZ 0.00125 0.00000 -0.01098 0.00634 0.00000 55 11XY 0.00064 0.00000 0.00366 -0.00205 0.00000 56 11XZ 0.00000 0.00011 0.00000 0.00000 -0.00039 57 11YZ 0.00000 -0.00007 0.00000 0.00000 0.00023 58 4 Br 1S -0.00016 0.00000 0.00112 0.00051 0.00000 59 2S 0.00123 0.00000 -0.00827 -0.00371 0.00000 60 3S -0.00171 0.00000 0.01084 0.00497 0.00000 61 4S -0.00252 0.00000 0.01888 0.00727 0.00000 62 5S -0.00085 0.00000 -0.01100 0.00268 0.00000 63 6S 0.01288 0.00000 -0.03937 -0.04364 0.00000 64 7PX 0.00013 0.00000 -0.01228 -0.00044 0.00000 65 7PY -0.00003 0.00000 0.00046 0.00012 0.00000 66 7PZ 0.00000 -0.00230 0.00000 0.00000 0.00711 67 8PX -0.00046 0.00000 0.03863 0.00159 0.00000 68 8PY 0.00012 0.00000 -0.00159 -0.00048 0.00000 69 8PZ 0.00000 0.00711 0.00000 0.00000 -0.02197 70 9PX 0.00123 0.00000 -0.07163 -0.00461 0.00000 71 9PY -0.00044 0.00000 0.00234 0.00177 0.00000 72 9PZ 0.00000 -0.01285 0.00000 0.00000 0.03965 73 10PX 0.00721 0.00000 -0.08266 -0.02304 0.00000 74 10PY 0.00404 0.00000 0.00668 -0.01433 0.00000 75 10PZ 0.00000 -0.01441 0.00000 0.00000 0.04599 76 11XX 0.00116 0.00000 -0.00785 -0.00317 0.00000 77 11YY 0.00092 0.00000 -0.00310 -0.00241 0.00000 78 11ZZ 0.00062 0.00000 -0.00421 -0.00149 0.00000 79 11XY 0.00030 0.00000 0.00078 -0.00095 0.00000 80 11XZ 0.00000 -0.00044 0.00000 0.00000 0.00139 81 11YZ 0.00000 -0.00017 0.00000 0.00000 0.00057 46 47 48 49 50 46 9PX 0.58879 47 9PY 0.09667 0.70042 48 9PZ 0.00000 0.00000 0.69499 49 10PX 0.38780 0.13002 0.00000 0.28023 50 10PY 0.13002 0.53793 0.00000 0.12854 0.42866 51 10PZ 0.00000 0.00000 0.57826 0.00000 0.00000 52 11XX 0.02819 -0.01943 0.00000 0.02012 0.00400 53 11YY 0.02841 -0.01324 0.00000 -0.02371 -0.00192 54 11ZZ 0.02622 -0.01514 0.00000 -0.03109 0.01795 55 11XY -0.00343 -0.00013 0.00000 -0.02580 0.02531 56 11XZ 0.00000 0.00000 -0.00126 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00073 0.00000 0.00000 58 4 Br 1S -0.00130 -0.00117 0.00000 -0.00245 0.00215 59 2S 0.01117 0.00783 0.00000 0.01376 -0.00745 60 3S -0.01618 -0.00978 0.00000 -0.01330 0.00062 61 4S -0.03033 -0.01453 0.00000 -0.02468 0.00171 62 5S 0.02358 -0.00478 0.00000 0.01156 0.00107 63 6S 0.06865 0.08146 0.00000 0.04878 0.05593 64 7PX 0.02199 0.00048 0.00000 0.02826 0.00248 65 7PY -0.00123 -0.00044 0.00000 -0.00721 0.00404 66 7PZ 0.00000 0.00000 -0.01285 0.00000 0.00000 67 8PX -0.07163 -0.00234 0.00000 -0.08266 -0.00668 68 8PY 0.00461 0.00177 0.00000 0.02304 -0.01433 69 8PZ 0.00000 0.00000 0.03965 0.00000 0.00000 70 9PX 0.13488 0.00779 0.00000 0.15027 0.01426 71 9PY -0.00779 -0.00508 0.00000 -0.04157 0.02550 72 9PZ 0.00000 0.00000 -0.07152 0.00000 0.00000 73 10PX 0.15027 0.04157 0.00000 0.14766 0.03707 74 10PY -0.01426 0.02550 0.00000 -0.03707 0.04030 75 10PZ 0.00000 0.00000 -0.08364 0.00000 0.00000 76 11XX 0.01140 0.00566 0.00000 0.02449 -0.00019 77 11YY 0.00394 0.00498 0.00000 -0.01137 0.00215 78 11ZZ 0.00520 0.00331 0.00000 0.00527 -0.00477 79 11XY -0.00188 0.00142 0.00000 -0.00607 0.00677 80 11XZ 0.00000 0.00000 -0.00177 0.00000 0.00000 81 11YZ 0.00000 0.00000 -0.00040 0.00000 0.00000 51 52 53 54 55 51 10PZ 0.48613 52 11XX 0.00000 2.37483 53 11YY 0.00000 -0.62016 2.38126 54 11ZZ 0.00000 -0.61845 -0.61615 2.38557 55 11XY 0.00000 0.00325 0.00318 0.00231 1.99875 56 11XZ 0.00851 0.00000 0.00000 0.00000 0.00000 57 11YZ -0.00492 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00246 0.00299 0.00274 -0.00004 59 2S 0.00000 -0.01275 -0.01300 -0.01331 -0.00048 60 3S 0.00000 0.00968 0.00546 0.00853 0.00157 61 4S 0.00000 0.00954 0.01148 0.01132 0.00067 62 5S 0.00000 0.01990 -0.00468 0.00875 0.00496 63 6S 0.00000 -0.03168 0.02168 -0.00853 -0.01639 64 7PX 0.00000 -0.00524 -0.00371 -0.00406 -0.00026 65 7PY 0.00000 0.00116 0.00092 0.00062 -0.00030 66 7PZ -0.01441 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00785 0.00310 0.00421 0.00078 68 8PY 0.00000 -0.00317 -0.00241 -0.00149 0.00095 69 8PZ 0.04599 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 -0.01140 -0.00394 -0.00520 -0.00188 71 9PY 0.00000 0.00566 0.00498 0.00331 -0.00142 72 9PZ -0.08364 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 -0.02449 0.01137 -0.00527 -0.00607 74 10PY 0.00000 -0.00019 0.00215 -0.00477 -0.00677 75 10PZ -0.08860 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 -0.01031 -0.00511 -0.00805 -0.00110 77 11YY 0.00000 -0.00511 -0.00276 -0.00502 -0.00124 78 11ZZ 0.00000 -0.00805 -0.00502 -0.00714 -0.00088 79 11XY 0.00000 0.00110 0.00124 0.00088 -0.00031 80 11XZ -0.00618 0.00000 0.00000 0.00000 0.00000 81 11YZ -0.00382 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 11XZ 1.99975 57 11YZ 0.00014 1.99992 58 4 Br 1S 0.00000 0.00000 2.40725 59 2S 0.00000 0.00000 -1.26238 4.40755 60 3S 0.00000 0.00000 0.37202 -1.92943 1.44915 61 4S 0.00000 0.00000 0.68866 -3.29619 2.44803 62 5S 0.00000 0.00000 0.15360 -0.53721 0.09531 63 6S 0.00000 0.00000 -0.16029 0.82351 -0.69227 64 7PX 0.00000 0.00000 0.00138 -0.00567 0.00440 65 7PY 0.00000 0.00000 0.00080 -0.00327 0.00254 66 7PZ 0.00044 -0.00017 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 -0.00334 0.02228 -0.02831 68 8PY 0.00000 0.00000 -0.00193 0.01286 -0.01635 69 8PZ -0.00139 0.00057 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00803 -0.04882 0.05424 71 9PY 0.00000 0.00000 0.00464 -0.02818 0.03132 72 9PZ 0.00177 -0.00040 0.00000 0.00000 0.00000 73 10PX 0.00000 0.00000 -0.01516 0.05804 -0.01889 74 10PY 0.00000 0.00000 -0.00875 0.03351 -0.01091 75 10PZ 0.00618 -0.00382 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 -0.28318 1.20965 -0.69981 77 11YY 0.00000 0.00000 -0.28253 1.20847 -0.70213 78 11ZZ 0.00000 0.00000 -0.28225 1.20839 -0.70447 79 11XY 0.00000 0.00000 -0.00065 0.00118 0.00232 80 11XZ 0.00024 -0.00014 0.00000 0.00000 0.00000 81 11YZ 0.00014 -0.00008 0.00000 0.00000 0.00000 61 62 63 64 65 61 4S 4.16182 62 5S 0.03150 0.87277 63 6S -1.26491 0.55383 0.84112 64 7PX 0.00685 -0.01387 -0.01704 2.30049 65 7PY 0.00395 -0.00801 -0.00984 -0.00319 2.30417 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX -0.04001 0.01600 0.07984 -0.85158 0.00976 68 8PY -0.02310 0.00924 0.04610 0.00976 -0.86285 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.08179 -0.01711 -0.15577 0.04345 -0.01815 71 9PY 0.04722 -0.00988 -0.08993 -0.01815 0.06441 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.03429 -0.03485 -0.05930 0.09672 -0.02062 74 10PY -0.01980 -0.02012 -0.03424 -0.02062 0.12053 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX -1.19486 -0.07634 0.29698 0.00053 0.00026 77 11YY -1.19232 -0.10229 0.33799 0.00164 0.00099 78 11ZZ -1.19150 -0.11422 0.35596 0.00217 0.00125 79 11XY -0.00254 0.02595 -0.04101 -0.00117 -0.00064 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 7PZ 2.30433 67 8PX 0.00000 2.42702 68 8PY 0.00000 -0.02982 2.46145 69 8PZ -0.86327 0.00000 0.00000 2.46240 70 9PX 0.00000 -0.26327 0.05424 0.00000 0.58879 71 9PY 0.00000 0.05424 -0.32591 0.00000 -0.09667 72 9PZ 0.06487 0.00000 0.00000 -0.32560 0.00000 73 10PX 0.00000 -0.23233 0.06977 0.00000 0.38780 74 10PY 0.00000 0.06977 -0.31290 0.00000 -0.13002 75 10PZ 0.12626 0.00000 0.00000 -0.33569 0.00000 76 11XX 0.00000 0.01618 0.00944 0.00000 -0.02819 77 11YY 0.00000 0.01264 0.00720 0.00000 -0.02841 78 11ZZ 0.00000 0.01098 0.00634 0.00000 -0.02622 79 11XY 0.00000 0.00366 0.00205 0.00000 -0.00343 80 11XZ -0.00011 0.00000 0.00000 0.00039 0.00000 81 11YZ -0.00007 0.00000 0.00000 0.00023 0.00000 71 72 73 74 75 71 9PY 0.70042 72 9PZ 0.00000 0.69499 73 10PX -0.13002 0.00000 0.28023 74 10PY 0.53793 0.00000 -0.12854 0.42866 75 10PZ 0.00000 0.57826 0.00000 0.00000 0.48613 76 11XX -0.01943 0.00000 -0.02012 0.00400 0.00000 77 11YY -0.01324 0.00000 0.02371 -0.00192 0.00000 78 11ZZ -0.01514 0.00000 0.03109 0.01795 0.00000 79 11XY 0.00013 0.00000 -0.02580 -0.02531 0.00000 80 11XZ 0.00000 0.00126 0.00000 0.00000 -0.00851 81 11YZ 0.00000 0.00073 0.00000 0.00000 -0.00492 76 77 78 79 80 76 11XX 2.37483 77 11YY -0.62016 2.38126 78 11ZZ -0.61845 -0.61615 2.38557 79 11XY -0.00325 -0.00318 -0.00231 1.99875 80 11XZ 0.00000 0.00000 0.00000 0.00000 1.99975 81 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 81 81 11YZ 1.99992 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05299 2 2S -0.01510 0.27567 3 2PX 0.00000 0.00000 0.27772 4 2PY 0.00000 0.00000 0.00000 0.27772 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.11445 6 3S -0.03519 0.21364 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06299 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06299 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05361 10 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 2S 0.00000 0.00003 0.00000 0.00010 0.00000 12 3S 0.00000 -0.00004 0.00000 -0.00023 0.00000 13 4S 0.00000 -0.00024 0.00000 -0.00126 0.00000 14 5S -0.00003 0.00060 0.00000 0.00701 0.00000 15 6S 0.00097 -0.00981 0.00000 -0.00752 0.00000 16 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 7PY 0.00000 0.00001 0.00000 0.00005 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.00000 -0.00005 0.00000 0.00000 20 8PY 0.00000 -0.00079 0.00000 -0.00335 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 22 9PX 0.00000 0.00000 0.00164 0.00000 0.00000 23 9PY -0.00052 0.02196 0.00000 0.06501 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00576 25 10PX 0.00000 0.00000 0.00110 0.00000 0.00000 26 10PY -0.00274 0.03145 0.00000 0.05591 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.01571 28 11XX 0.00000 0.00007 0.00000 0.00014 0.00000 29 11YY 0.00000 -0.00006 0.00000 0.00049 0.00000 30 11ZZ 0.00000 0.00006 0.00000 0.00013 0.00000 31 11XY 0.00000 0.00000 -0.00005 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 34 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00003 0.00007 0.00002 0.00000 36 3S 0.00000 -0.00004 -0.00017 -0.00006 0.00000 37 4S 0.00000 -0.00024 -0.00095 -0.00032 0.00000 38 5S -0.00003 0.00060 0.00526 0.00175 0.00000 39 6S 0.00097 -0.00981 -0.00564 -0.00188 0.00000 40 7PX 0.00000 0.00001 0.00003 0.00001 0.00000 41 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00000 -0.00059 -0.00173 -0.00080 0.00000 44 8PY 0.00000 -0.00020 -0.00080 -0.00008 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 46 9PX -0.00039 0.01647 0.03271 0.01646 0.00000 47 9PY -0.00013 0.00549 0.01646 0.00102 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00576 49 10PX -0.00205 0.02359 0.02600 0.01621 0.00000 50 10PY -0.00068 0.00786 0.01621 -0.00141 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.01571 52 11XX 0.00000 0.00000 0.00037 -0.00001 0.00000 53 11YY 0.00000 0.00007 0.00009 0.00010 0.00000 54 11ZZ 0.00000 0.00006 0.00010 0.00003 0.00000 55 11XY 0.00000 -0.00006 0.00000 0.00003 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 57 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00003 0.00007 0.00002 0.00000 60 3S 0.00000 -0.00004 -0.00017 -0.00006 0.00000 61 4S 0.00000 -0.00024 -0.00095 -0.00032 0.00000 62 5S -0.00003 0.00060 0.00526 0.00175 0.00000 63 6S 0.00097 -0.00981 -0.00564 -0.00188 0.00000 64 7PX 0.00000 0.00001 0.00003 0.00001 0.00000 65 7PY 0.00000 0.00000 0.00001 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 -0.00059 -0.00173 -0.00080 0.00000 68 8PY 0.00000 -0.00020 -0.00080 -0.00008 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 70 9PX -0.00039 0.01647 0.03271 0.01646 0.00000 71 9PY -0.00013 0.00549 0.01646 0.00102 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00576 73 10PX -0.00205 0.02359 0.02600 0.01621 0.00000 74 10PY -0.00068 0.00786 0.01621 -0.00141 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.01571 76 11XX 0.00000 0.00000 0.00037 -0.00001 0.00000 77 11YY 0.00000 0.00007 0.00009 0.00010 0.00000 78 11ZZ 0.00000 0.00006 0.00010 0.00003 0.00000 79 11XY 0.00000 -0.00006 0.00000 0.00003 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 6 3S 0.27729 7 3PX 0.00000 0.08995 8 3PY 0.00000 0.00000 0.08995 9 3PZ 0.00000 0.00000 0.00000 0.06496 10 2 Br 1S 0.00005 0.00000 0.00011 0.00000 2.40725 11 2S -0.00158 0.00000 -0.00363 0.00000 -0.49905 12 3S 0.00321 0.00000 0.00680 0.00000 0.05507 13 4S 0.01012 0.00000 0.02068 0.00000 0.05588 14 5S -0.00426 0.00000 -0.00036 0.00000 0.00382 15 6S -0.04912 0.00000 -0.06136 0.00000 -0.00194 16 7PX 0.00000 0.00002 0.00000 0.00000 0.00000 17 7PY 0.00003 0.00000 0.00003 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 19 8PX 0.00000 -0.00140 0.00000 0.00000 0.00000 20 8PY -0.00214 0.00000 -0.00211 0.00000 0.00000 21 8PZ 0.00000 0.00000 0.00000 -0.00100 0.00000 22 9PX 0.00000 0.02175 0.00000 0.00000 0.00000 23 9PY 0.03359 0.00000 0.02543 0.00000 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.01557 0.00000 25 10PX 0.00000 0.04188 0.00000 0.00000 0.00000 26 10PY 0.03715 0.00000 0.00967 0.00000 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.03046 0.00000 28 11XX -0.00383 0.00000 -0.00745 0.00000 -0.00699 29 11YY -0.00116 0.00000 -0.00238 0.00000 -0.00702 30 11ZZ -0.00340 0.00000 -0.00752 0.00000 -0.00699 31 11XY 0.00000 0.00066 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00016 0.00000 34 3 Br 1S 0.00005 0.00009 0.00003 0.00000 0.00000 35 2S -0.00158 -0.00272 -0.00091 0.00000 0.00000 36 3S 0.00321 0.00510 0.00170 0.00000 0.00000 37 4S 0.01012 0.01551 0.00517 0.00000 0.00000 38 5S -0.00426 -0.00027 -0.00009 0.00000 0.00000 39 6S -0.04912 -0.04602 -0.01534 0.00000 0.00000 40 7PX 0.00002 0.00000 0.00002 0.00000 0.00000 41 7PY 0.00001 0.00002 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 43 8PX -0.00161 -0.00046 -0.00147 0.00000 0.00000 44 8PY -0.00054 -0.00147 -0.00010 0.00000 0.00000 45 8PZ 0.00000 0.00000 0.00000 -0.00100 0.00000 46 9PX 0.02519 0.00540 0.01911 0.00000 0.00000 47 9PY 0.00840 0.01911 0.00356 0.00000 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.01557 0.00000 49 10PX 0.02786 -0.00135 0.01907 0.00000 0.00000 50 10PY 0.00929 0.01907 0.01476 0.00000 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.03046 0.00000 52 11XX -0.00193 -0.00496 0.00148 0.00000 0.00000 53 11YY -0.00327 -0.00255 -0.00347 0.00000 0.00000 54 11ZZ -0.00340 -0.00564 -0.00188 0.00000 0.00000 55 11XY 0.00021 0.00030 0.00002 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00012 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00004 0.00000 58 4 Br 1S 0.00005 0.00009 0.00003 0.00000 0.00000 59 2S -0.00158 -0.00272 -0.00091 0.00000 0.00000 60 3S 0.00321 0.00510 0.00170 0.00000 0.00000 61 4S 0.01012 0.01551 0.00517 0.00000 0.00000 62 5S -0.00426 -0.00027 -0.00009 0.00000 0.00000 63 6S -0.04912 -0.04602 -0.01534 0.00000 0.00000 64 7PX 0.00002 0.00000 0.00002 0.00000 0.00000 65 7PY 0.00001 0.00002 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 67 8PX -0.00161 -0.00046 -0.00147 0.00000 0.00000 68 8PY -0.00054 -0.00147 -0.00010 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 -0.00100 0.00000 70 9PX 0.02519 0.00540 0.01911 0.00000 0.00000 71 9PY 0.00840 0.01911 0.00356 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.01557 0.00000 73 10PX 0.02786 -0.00135 0.01907 0.00000 0.00000 74 10PY 0.00929 0.01907 0.01476 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.03046 0.00000 76 11XX -0.00193 -0.00496 0.00148 0.00000 0.00000 77 11YY -0.00327 -0.00255 -0.00347 0.00000 0.00000 78 11ZZ -0.00340 -0.00564 -0.00188 0.00000 0.00000 79 11XY 0.00021 0.00030 0.00002 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00012 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00004 0.00000 11 12 13 14 15 11 2S 4.40755 12 3S -1.40287 1.44915 13 4S -1.55779 2.15800 4.16182 14 5S -0.08773 0.03845 0.02041 0.87277 15 6S 0.06687 -0.14668 -0.46990 0.46863 0.84112 16 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 11XX 0.39257 -0.45295 -0.87921 -0.06185 0.11783 29 11YY 0.39334 -0.44995 -0.88296 -0.03400 0.09087 30 11ZZ 0.39274 -0.45371 -0.87954 -0.06129 0.11700 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.00000 0.00000 0.00001 38 5S 0.00000 0.00000 0.00000 0.00000 0.00005 39 6S 0.00000 0.00000 0.00001 0.00005 -0.00024 40 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 8PY 0.00000 0.00000 0.00000 0.00000 0.00002 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00000 0.00000 0.00000 0.00000 0.00018 47 9PY 0.00000 0.00000 0.00000 0.00000 -0.00088 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX -0.00001 0.00001 0.00003 -0.00007 0.00116 50 10PY -0.00001 0.00002 0.00008 -0.00026 -0.00588 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.00000 0.00000 0.00000 0.00000 0.00001 53 11YY 0.00000 0.00000 0.00000 0.00000 -0.00003 54 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00000 0.00000 0.00000 0.00001 62 5S 0.00000 0.00000 0.00000 0.00000 0.00005 63 6S 0.00000 0.00000 0.00001 0.00005 -0.00024 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00002 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00018 71 9PY 0.00000 0.00000 0.00000 0.00000 -0.00088 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.00001 0.00001 0.00003 -0.00007 0.00116 74 10PY -0.00001 0.00002 0.00008 -0.00026 -0.00588 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00001 77 11YY 0.00000 0.00000 0.00000 0.00000 -0.00003 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7PX 2.30601 17 7PY 0.00000 2.29865 18 7PZ 0.00000 0.00000 2.30433 19 8PX -0.31163 0.00000 0.00000 2.47866 20 8PY 0.00000 -0.30354 0.00000 0.00000 2.40980 21 8PZ 0.00000 0.00000 -0.30976 0.00000 0.00000 22 9PX 0.00212 0.00000 0.00000 -0.13235 0.00000 23 9PY 0.00000 0.00093 0.00000 0.00000 -0.08593 24 9PZ 0.00000 0.00000 0.00184 0.00000 0.00000 25 10PX 0.00088 0.00000 0.00000 -0.04011 0.00000 26 10PY 0.00000 0.00057 0.00000 0.00000 -0.02181 27 10PZ 0.00000 0.00000 0.00084 0.00000 0.00000 28 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 29 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 30 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00000 0.00000 0.00000 0.00000 0.00000 38 5S 0.00000 0.00000 0.00000 0.00000 0.00000 39 6S 0.00000 0.00000 0.00000 0.00001 0.00001 40 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.00000 0.00000 0.00000 0.00002 0.00003 50 10PY 0.00000 0.00000 0.00000 0.00008 0.00015 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 53 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 54 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00000 0.00000 0.00000 0.00000 62 5S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6S 0.00000 0.00000 0.00000 0.00001 0.00001 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 0.00000 0.00000 0.00002 0.00003 74 10PY 0.00000 0.00000 0.00000 0.00008 0.00015 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 8PZ 2.46240 22 9PX 0.00000 0.75623 23 9PY 0.00000 0.00000 0.53298 24 9PZ -0.12063 0.00000 0.00000 0.69499 25 10PX 0.00000 0.40566 0.00000 0.00000 0.50287 26 10PY 0.00000 0.00000 0.20695 0.00000 0.00000 27 10PZ -0.03813 0.00000 0.00000 0.38267 0.00000 28 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 29 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 30 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 0.00000 0.00001 37 4S 0.00000 0.00000 0.00000 0.00000 0.00003 38 5S 0.00000 0.00000 -0.00001 0.00000 -0.00010 39 6S 0.00000 -0.00053 -0.00016 0.00000 -0.00352 40 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 44 8PY 0.00000 0.00000 0.00000 0.00000 0.00007 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00000 0.00000 -0.00002 0.00000 -0.00035 47 9PY 0.00000 -0.00002 -0.00005 0.00000 -0.00174 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.00000 -0.00053 -0.00076 0.00000 -0.00166 50 10PY 0.00000 -0.00205 -0.00370 0.00000 -0.00998 51 10PZ 0.00001 0.00000 0.00000 -0.00047 0.00000 52 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 53 11YY 0.00000 0.00000 0.00000 0.00000 -0.00002 54 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00001 61 4S 0.00000 0.00000 0.00000 0.00000 0.00003 62 5S 0.00000 0.00000 -0.00001 0.00000 -0.00010 63 6S 0.00000 -0.00053 -0.00016 0.00000 -0.00352 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00002 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00007 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 -0.00002 0.00000 -0.00035 71 9PY 0.00000 -0.00002 -0.00005 0.00000 -0.00174 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 -0.00053 -0.00076 0.00000 -0.00166 74 10PY 0.00000 -0.00205 -0.00370 0.00000 -0.00998 75 10PZ 0.00001 0.00000 0.00000 -0.00047 0.00000 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10PY 0.20601 27 10PZ 0.00000 0.48613 28 11XX 0.00000 0.00000 2.38442 29 11YY 0.00000 0.00000 -0.20670 2.37156 30 11ZZ 0.00000 0.00000 -0.20500 -0.20654 2.38557 31 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 32 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S -0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00000 0.00000 0.00000 0.00000 37 4S 0.00009 0.00000 0.00000 0.00000 0.00000 38 5S -0.00024 0.00000 0.00000 0.00000 0.00000 39 6S -0.00120 0.00000 0.00000 -0.00001 0.00000 40 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00002 0.00000 0.00000 0.00000 0.00000 44 8PY 0.00018 0.00000 0.00000 0.00000 0.00000 45 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 9PX -0.00045 0.00000 0.00000 0.00000 0.00000 47 9PY -0.00451 0.00000 0.00000 0.00000 0.00000 48 9PZ 0.00000 -0.00047 0.00000 0.00000 0.00000 49 10PX -0.00112 0.00000 -0.00001 0.00000 -0.00001 50 10PY -0.01964 0.00000 0.00000 -0.00006 -0.00001 51 10PZ 0.00000 -0.00392 0.00000 0.00000 0.00000 52 11XX 0.00004 0.00000 0.00000 0.00000 0.00000 53 11YY -0.00010 0.00000 0.00000 0.00000 0.00000 54 11ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 55 11XY -0.00002 0.00000 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S -0.00001 0.00000 0.00000 0.00000 0.00000 60 3S 0.00002 0.00000 0.00000 0.00000 0.00000 61 4S 0.00009 0.00000 0.00000 0.00000 0.00000 62 5S -0.00024 0.00000 0.00000 0.00000 0.00000 63 6S -0.00120 0.00000 0.00000 -0.00001 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00002 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00018 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 9PX -0.00045 0.00000 0.00000 0.00000 0.00000 71 9PY -0.00451 0.00000 0.00000 0.00000 0.00000 72 9PZ 0.00000 -0.00047 0.00000 0.00000 0.00000 73 10PX -0.00112 0.00000 -0.00001 0.00000 -0.00001 74 10PY -0.01964 0.00000 0.00000 -0.00006 -0.00001 75 10PZ 0.00000 -0.00392 0.00000 0.00000 0.00000 76 11XX 0.00004 0.00000 0.00000 0.00000 0.00000 77 11YY -0.00010 0.00000 0.00000 0.00000 0.00000 78 11ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 79 11XY -0.00002 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 11XY 1.99883 32 11XZ 0.00000 2.00000 33 11YZ 0.00000 0.00000 1.99967 34 3 Br 1S 0.00000 0.00000 0.00000 2.40725 35 2S 0.00000 0.00000 0.00000 -0.49905 4.40755 36 3S 0.00000 0.00000 0.00000 0.05507 -1.40287 37 4S 0.00000 0.00000 0.00000 0.05588 -1.55779 38 5S 0.00000 0.00000 0.00000 0.00382 -0.08773 39 6S -0.00001 0.00000 0.00000 -0.00194 0.06687 40 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX -0.00001 0.00000 0.00000 0.00000 0.00000 50 10PY -0.00003 0.00000 0.00000 0.00000 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX 0.00000 0.00000 0.00000 -0.00701 0.39315 53 11YY 0.00000 0.00000 0.00000 -0.00699 0.39277 54 11ZZ 0.00000 0.00000 0.00000 -0.00699 0.39274 55 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00000 0.00000 0.00000 0.00000 62 5S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6S -0.00001 0.00000 0.00000 0.00000 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.00001 0.00000 0.00000 0.00000 -0.00001 74 10PY -0.00003 0.00000 0.00000 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 1.44915 37 4S 2.15800 4.16182 38 5S 0.03845 0.02041 0.87277 39 6S -0.14668 -0.46990 0.46863 0.84112 40 7PX 0.00000 0.00000 0.00000 0.00000 2.30049 41 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 8PX 0.00000 0.00000 0.00000 0.00000 -0.30557 44 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 9PX 0.00000 0.00000 0.00000 0.00000 0.00123 47 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 10PX 0.00000 0.00000 0.00000 0.00000 0.00065 50 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 11XX -0.45070 -0.88202 -0.04097 0.09761 0.00000 53 11YY -0.45220 -0.88015 -0.05489 0.11109 0.00000 54 11ZZ -0.45371 -0.87954 -0.06129 0.11700 0.00000 55 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00000 0.00000 0.00001 0.00000 62 5S 0.00000 0.00000 0.00000 0.00005 0.00000 63 6S 0.00000 0.00001 0.00005 -0.00024 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00002 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 -0.00001 -0.00070 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00003 0.00012 -0.00033 -0.00472 0.00000 74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 0.00000 -0.00003 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00001 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PY 2.30417 42 7PZ 0.00000 2.30433 43 8PX 0.00000 0.00000 2.42702 44 8PY -0.30961 0.00000 0.00000 2.46145 45 8PZ 0.00000 -0.30976 0.00000 0.00000 2.46240 46 9PX 0.00000 0.00000 -0.09754 0.00000 0.00000 47 9PY 0.00183 0.00000 0.00000 -0.12074 0.00000 48 9PZ 0.00000 0.00184 0.00000 0.00000 -0.12063 49 10PX 0.00000 0.00000 -0.02639 0.00000 0.00000 50 10PY 0.00080 0.00000 0.00000 -0.03554 0.00000 51 10PZ 0.00000 0.00084 0.00000 0.00000 -0.03813 52 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 53 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 54 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00000 0.00000 0.00000 0.00000 62 5S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6S 0.00000 0.00000 0.00002 0.00000 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 0.00000 0.00028 0.00000 0.00000 74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 9PX 0.58879 47 9PY 0.00000 0.70042 48 9PZ 0.00000 0.00000 0.69499 49 10PX 0.25663 0.00000 0.00000 0.28023 50 10PY 0.00000 0.35598 0.00000 0.00000 0.42866 51 10PZ 0.00000 0.00000 0.38267 0.00000 0.00000 52 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 53 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 54 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 60 3S 0.00000 0.00000 0.00000 0.00003 0.00000 61 4S 0.00000 0.00000 0.00000 0.00012 0.00000 62 5S -0.00001 0.00000 0.00000 -0.00033 0.00000 63 6S -0.00070 0.00000 0.00000 -0.00472 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00028 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX -0.00010 0.00000 0.00000 -0.00718 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00014 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX -0.00718 0.00000 0.00000 -0.03419 0.00000 74 10PY 0.00000 0.00014 0.00000 0.00000 0.00178 75 10PZ 0.00000 0.00000 -0.00047 0.00000 0.00000 76 11XX 0.00000 0.00000 0.00000 -0.00017 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00005 0.00000 78 11ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 10PZ 0.48613 52 11XX 0.00000 2.37483 53 11YY 0.00000 -0.20672 2.38126 54 11ZZ 0.00000 -0.20615 -0.20538 2.38557 55 11XY 0.00000 0.00000 0.00000 0.00000 1.99875 56 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00000 0.00000 0.00000 0.00000 0.00000 61 4S 0.00000 0.00000 0.00000 0.00000 0.00000 62 5S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6S 0.00000 -0.00003 0.00001 0.00000 0.00000 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00001 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 9PZ -0.00047 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 -0.00017 0.00005 -0.00002 0.00000 74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 10PZ -0.00392 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 11XZ 1.99975 57 11YZ 0.00000 1.99992 58 4 Br 1S 0.00000 0.00000 2.40725 59 2S 0.00000 0.00000 -0.49905 4.40755 60 3S 0.00000 0.00000 0.05507 -1.40287 1.44915 61 4S 0.00000 0.00000 0.05588 -1.55779 2.15800 62 5S 0.00000 0.00000 0.00382 -0.08773 0.03845 63 6S 0.00000 0.00000 -0.00194 0.06687 -0.14668 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.00000 0.00000 -0.00701 0.39315 -0.45070 77 11YY 0.00000 0.00000 -0.00699 0.39277 -0.45220 78 11ZZ 0.00000 0.00000 -0.00699 0.39274 -0.45371 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4S 4.16182 62 5S 0.02041 0.87277 63 6S -0.46990 0.46863 0.84112 64 7PX 0.00000 0.00000 0.00000 2.30049 65 7PY 0.00000 0.00000 0.00000 0.00000 2.30417 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00000 0.00000 0.00000 -0.30557 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 -0.30961 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX 0.00000 0.00000 0.00000 0.00123 0.00000 71 9PY 0.00000 0.00000 0.00000 0.00000 0.00183 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00000 0.00000 0.00000 0.00065 0.00000 74 10PY 0.00000 0.00000 0.00000 0.00000 0.00080 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX -0.88202 -0.04097 0.09761 0.00000 0.00000 77 11YY -0.88015 -0.05489 0.11109 0.00000 0.00000 78 11ZZ -0.87954 -0.06129 0.11700 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 7PZ 2.30433 67 8PX 0.00000 2.42702 68 8PY 0.00000 0.00000 2.46145 69 8PZ -0.30976 0.00000 0.00000 2.46240 70 9PX 0.00000 -0.09754 0.00000 0.00000 0.58879 71 9PY 0.00000 0.00000 -0.12074 0.00000 0.00000 72 9PZ 0.00184 0.00000 0.00000 -0.12063 0.00000 73 10PX 0.00000 -0.02639 0.00000 0.00000 0.25663 74 10PY 0.00000 0.00000 -0.03554 0.00000 0.00000 75 10PZ 0.00084 0.00000 0.00000 -0.03813 0.00000 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 9PY 0.70042 72 9PZ 0.00000 0.69499 73 10PX 0.00000 0.00000 0.28023 74 10PY 0.35598 0.00000 0.00000 0.42866 75 10PZ 0.00000 0.38267 0.00000 0.00000 0.48613 76 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 77 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 78 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 11XX 2.37483 77 11YY -0.20672 2.38126 78 11ZZ -0.20615 -0.20538 2.38557 79 11XY 0.00000 0.00000 0.00000 1.99875 80 11XZ 0.00000 0.00000 0.00000 0.00000 1.99975 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 81 11YZ 1.99992 Gross orbital populations: 1 1 1 B 1S 1.99575 2 2S 0.60391 3 2PX 0.51937 4 2PY 0.51937 5 2PZ 0.23187 6 3S 0.51171 7 3PX 0.21418 8 3PY 0.21418 9 3PZ 0.25416 10 2 Br 1S 2.00020 11 2S 2.10053 12 3S 0.80432 13 4S 1.75623 14 5S 1.16159 15 6S 0.94577 16 7PX 1.99740 17 7PY 1.99671 18 7PZ 1.99727 19 8PX 1.99335 20 8PY 1.99048 21 8PZ 1.99273 22 9PX 1.04877 23 9PY 0.79101 24 9PZ 0.97926 25 10PX 0.87776 26 10PY 0.46923 27 10PZ 0.86894 28 11XX 1.07104 29 11YY 1.06534 30 11ZZ 1.07147 31 11XY 1.99932 32 11XZ 2.00000 33 11YZ 1.99980 34 3 Br 1S 2.00020 35 2S 2.10053 36 3S 0.80432 37 4S 1.75623 38 5S 1.16159 39 6S 0.94577 40 7PX 1.99689 41 7PY 1.99723 42 7PZ 1.99727 43 8PX 1.99120 44 8PY 1.99263 45 8PZ 1.99273 46 9PX 0.85545 47 9PY 0.98433 48 9PZ 0.97926 49 10PX 0.57136 50 10PY 0.77563 51 10PZ 0.86894 52 11XX 1.06682 53 11YY 1.06967 54 11ZZ 1.07147 55 11XY 1.99922 56 11XZ 1.99985 57 11YZ 1.99995 58 4 Br 1S 2.00020 59 2S 2.10053 60 3S 0.80432 61 4S 1.75623 62 5S 1.16159 63 6S 0.94577 64 7PX 1.99689 65 7PY 1.99723 66 7PZ 1.99727 67 8PX 1.99120 68 8PY 1.99263 69 8PZ 1.99273 70 9PX 0.85545 71 9PY 0.98433 72 9PZ 0.97926 73 10PX 0.57136 74 10PY 0.77563 75 10PZ 0.86894 76 11XX 1.06682 77 11YY 1.06967 78 11ZZ 1.07147 79 11XY 1.99922 80 11XZ 1.99985 81 11YZ 1.99995 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.206556 0.285979 0.285979 0.285979 2 Br 0.285979 34.817544 -0.062511 -0.062511 3 Br 0.285979 -0.062511 34.817544 -0.062511 4 Br 0.285979 -0.062511 -0.062511 34.817544 Mulliken charges: 1 1 B -0.064494 2 Br 0.021498 3 Br 0.021498 4 Br 0.021498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.064494 2 Br 0.021498 3 Br 0.021498 4 Br 0.021498 APT charges: 1 1 B 1.222572 2 Br -0.407509 3 Br -0.407520 4 Br -0.407520 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.222572 2 Br -0.407509 3 Br -0.407520 4 Br -0.407520 Electronic spatial extent (au): = 1665.5866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0660 YY= -61.0660 ZZ= -60.2440 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2740 YY= -0.2740 ZZ= 0.5480 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9554 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9554 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.1712 YYYY= -703.1712 ZZZZ= -69.5355 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -234.3904 XXZZ= -134.1214 YYZZ= -134.1214 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.933693692703D+02 E-N=-1.986204524007D+04 KE= 7.707184020921D+03 Symmetry A1 KE= 4.055538420381D+03 Symmetry A2 KE= 4.209584000642D+02 Symmetry B1 KE= 2.519409890523D+03 Symmetry B2 KE= 7.112773099540D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -482.801558 582.789801 2 (E')--O -482.801558 582.789801 3 (A1')--O -482.801428 582.744277 4 (E')--O -61.784043 121.657920 5 (E')--O -61.784043 121.657920 6 (A1')--O -61.781889 121.810462 7 (E')--O -56.329807 117.116289 8 (E')--O -56.329807 117.116289 9 (A1')--O -56.329565 117.125997 10 (E")--O -56.326971 117.128857 11 (E")--O -56.326971 117.128857 12 (A2")--O -56.326949 117.129687 13 (A2')--O -56.326496 117.122858 14 (E')--O -56.326274 117.131808 15 (E')--O -56.326274 117.131808 16 (E')--O -8.560901 28.012946 17 (E')--O -8.560901 28.012946 18 (A1')--O -8.559591 28.057779 19 (A1')--O -6.927733 10.856184 20 (E')--O -6.527921 26.119431 21 (E')--O -6.527921 26.119431 22 (A1')--O -6.527905 26.123775 23 (E")--O -6.517741 26.134741 24 (E")--O -6.517741 26.134741 25 (A2")--O -6.517738 26.135136 26 (A2')--O -6.515353 26.133101 27 (E')--O -6.515334 26.137680 28 (E')--O -6.515334 26.137680 29 (A1')--O -2.644479 21.547134 30 (E')--O -2.644437 21.549296 31 (E')--O -2.644437 21.549296 32 (A2")--O -2.642008 21.560335 33 (E")--O -2.641803 21.572650 34 (E")--O -2.641803 21.572650 35 (E')--O -2.640172 21.554394 36 (E')--O -2.640172 21.554394 37 (A2')--O -2.639882 21.572352 38 (A1")--O -2.631854 21.572539 39 (E")--O -2.631852 21.572530 40 (E")--O -2.631852 21.572530 41 (A1')--O -2.631761 21.571969 42 (E')--O -2.631755 21.572388 43 (E')--O -2.631755 21.572388 44 (A1')--O -0.824131 3.327322 45 (E')--O -0.788511 3.841307 46 (E')--O -0.788511 3.841307 47 (A1')--O -0.510220 2.407715 48 (E')--O -0.417598 2.204774 49 (E')--O -0.417598 2.204774 50 (A2")--O -0.368649 1.906835 51 (E')--O -0.322924 2.508562 52 (E')--O -0.322924 2.508562 53 (E")--O -0.319154 2.497883 54 (E")--O -0.319154 2.497883 55 (A2')--O -0.300655 2.680037 56 (A2")--V -0.099784 1.512796 57 (A1')--V -0.053151 2.805572 58 (E')--V 0.039499 2.014042 59 (E')--V 0.039499 2.014042 60 (A2")--V 0.386787 1.990912 61 (E')--V 0.401797 2.699920 62 (E')--V 0.401797 2.699920 63 (A1')--V 0.412804 2.917428 64 (E')--V 0.452084 3.495978 65 (E')--V 0.452084 3.495978 66 (A1')--V 0.457354 3.339472 67 (E")--V 0.503090 3.452865 68 (E")--V 0.503090 3.452865 69 (A2")--V 0.521729 2.926277 70 (E')--V 0.547752 2.536928 71 (E')--V 0.547752 2.536928 72 (A2')--V 0.576145 3.441473 73 (E')--V 0.693299 4.134511 74 (E')--V 0.693299 4.134511 75 (A1')--V 0.701738 2.507773 76 (A1')--V 6.577439 25.748890 77 (E')--V 6.736756 26.337853 78 (E')--V 6.736756 26.337853 79 (A1')--V 39.546876 201.460573 80 (E')--V 41.289470 208.649636 81 (E')--V 41.289470 208.649636 Total kinetic energy from orbitals= 7.707184020921D+03 Exact polarizability: 70.874 0.000 70.873 0.000 0.000 17.426 Approx polarizability: 110.412 0.000 110.412 0.000 0.000 20.054 ******************************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: BBr3 Frequency Storage needed: 20217 in NPA, 26527 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99991 -6.89553 2 B 1 S Val( 2S) 0.97029 -0.36780 3 B 1 S Ryd( 3S) 0.00244 0.47586 4 B 1 px Val( 2p) 0.72689 -0.20435 5 B 1 px Ryd( 3p) 0.01537 0.42616 6 B 1 py Val( 2p) 0.72689 -0.20435 7 B 1 py Ryd( 3p) 0.01537 0.42616 8 B 1 pz Val( 2p) 0.50981 -0.16769 9 B 1 pz Ryd( 3p) 0.00140 0.39780 10 Br 2 S Cor( 1S) 2.00000 -477.88690 11 Br 2 S Cor( 2S) 1.99997 -66.50149 12 Br 2 S Cor( 3S) 1.99955 -8.19158 13 Br 2 S Val( 4S) 1.86769 -1.22478 14 Br 2 S Ryd( 5S) 0.00193 0.65970 15 Br 2 S Ryd( 7S) 0.00000 24.46005 16 Br 2 S Ryd( 6S) 0.00000 22.90865 17 Br 2 px Cor( 2p) 2.00000 -56.21285 18 Br 2 px Cor( 3p) 1.99998 -6.62135 19 Br 2 px Val( 4p) 1.93917 -0.31807 20 Br 2 px Ryd( 5p) 0.00055 0.52629 21 Br 2 py Cor( 2p) 2.00000 -56.21599 22 Br 2 py Cor( 3p) 1.99975 -6.63141 23 Br 2 py Val( 4p) 1.37188 -0.30704 24 Br 2 py Ryd( 5p) 0.00120 0.46547 25 Br 2 pz Cor( 2p) 2.00000 -56.21345 26 Br 2 pz Cor( 3p) 1.99997 -6.62378 27 Br 2 pz Val( 4p) 1.82943 -0.31934 28 Br 2 pz Ryd( 5p) 0.00035 0.50429 29 Br 2 dxy Cor( 3d) 1.99973 -2.63969 30 Br 2 dxz Cor( 3d) 2.00000 -2.63185 31 Br 2 dyz Cor( 3d) 1.99984 -2.64168 32 Br 2 dx2y2 Cor( 3d) 1.99966 -2.63969 33 Br 2 dz2 Cor( 3d) 1.99989 -2.63574 34 Br 3 S Cor( 1S) 2.00000 -477.88690 35 Br 3 S Cor( 2S) 1.99997 -66.50149 36 Br 3 S Cor( 3S) 1.99955 -8.19158 37 Br 3 S Val( 4S) 1.86769 -1.22478 38 Br 3 S Ryd( 5S) 0.00193 0.65970 39 Br 3 S Ryd( 7S) 0.00000 24.46005 40 Br 3 S Ryd( 6S) 0.00000 22.90865 41 Br 3 px Cor( 2p) 2.00000 -56.21520 42 Br 3 px Cor( 3p) 1.99981 -6.62889 43 Br 3 px Val( 4p) 1.51370 -0.30980 44 Br 3 px Ryd( 5p) 0.00104 0.48067 45 Br 3 py Cor( 2p) 2.00000 -56.21363 46 Br 3 py Cor( 3p) 1.99992 -6.62386 47 Br 3 py Val( 4p) 1.79735 -0.31531 48 Br 3 py Ryd( 5p) 0.00071 0.51109 49 Br 3 pz Cor( 2p) 2.00000 -56.21345 50 Br 3 pz Cor( 3p) 1.99997 -6.62378 51 Br 3 pz Val( 4p) 1.82943 -0.31934 52 Br 3 pz Ryd( 5p) 0.00035 0.50429 53 Br 3 dxy Cor( 3d) 1.99967 -2.63969 54 Br 3 dxz Cor( 3d) 1.99988 -2.63922 55 Br 3 dyz Cor( 3d) 1.99996 -2.63431 56 Br 3 dx2y2 Cor( 3d) 1.99971 -2.63969 57 Br 3 dz2 Cor( 3d) 1.99989 -2.63574 58 Br 4 S Cor( 1S) 2.00000 -477.88690 59 Br 4 S Cor( 2S) 1.99997 -66.50149 60 Br 4 S Cor( 3S) 1.99955 -8.19158 61 Br 4 S Val( 4S) 1.86769 -1.22478 62 Br 4 S Ryd( 5S) 0.00193 0.65970 63 Br 4 S Ryd( 7S) 0.00000 24.46005 64 Br 4 S Ryd( 6S) 0.00000 22.90865 65 Br 4 px Cor( 2p) 2.00000 -56.21520 66 Br 4 px Cor( 3p) 1.99981 -6.62889 67 Br 4 px Val( 4p) 1.51370 -0.30980 68 Br 4 px Ryd( 5p) 0.00104 0.48067 69 Br 4 py Cor( 2p) 2.00000 -56.21363 70 Br 4 py Cor( 3p) 1.99992 -6.62386 71 Br 4 py Val( 4p) 1.79735 -0.31531 72 Br 4 py Ryd( 5p) 0.00071 0.51109 73 Br 4 pz Cor( 2p) 2.00000 -56.21345 74 Br 4 pz Cor( 3p) 1.99997 -6.62378 75 Br 4 pz Val( 4p) 1.82943 -0.31934 76 Br 4 pz Ryd( 5p) 0.00035 0.50429 77 Br 4 dxy Cor( 3d) 1.99967 -2.63969 78 Br 4 dxz Cor( 3d) 1.99988 -2.63922 79 Br 4 dyz Cor( 3d) 1.99996 -2.63431 80 Br 4 dx2y2 Cor( 3d) 1.99971 -2.63969 81 Br 4 dz2 Cor( 3d) 1.99989 -2.63574 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.03163 1.99991 2.93387 0.03459 4.96837 Br 2 -0.01054 27.99833 7.00817 0.00404 35.01054 Br 3 -0.01054 27.99833 7.00817 0.00404 35.01054 Br 4 -0.01054 27.99833 7.00817 0.00404 35.01054 ======================================================================= * Total * 0.00000 85.99491 23.95838 0.04670 110.00000 Natural Population -------------------------------------------------------- Core 85.99491 ( 99.9941% of 86) Valence 23.95838 ( 99.8266% of 24) Natural Minimal Basis 109.95330 ( 99.9575% of 110) Natural Rydberg Basis 0.04670 ( 0.0425% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.96)3p( 0.03) Br 2 [core]4S( 1.87)4p( 5.14) Br 3 [core]4S( 1.87)4p( 5.14) Br 4 [core]4S( 1.87)4p( 5.14) 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) 1.90 109.39569 0.60431 43 4 0 8 2 1 0.23 2(2) 1.90 109.39569 0.60431 43 4 0 8 2 1 0.23 3(1) 1.80 109.22548 0.77452 43 3 0 9 0 1 0.23 4(2) 1.80 109.22548 0.77452 43 3 0 9 0 1 0.23 5(1) 1.70 109.22548 0.77452 43 3 0 9 0 1 0.23 6(2) 1.70 109.22548 0.77452 43 3 0 9 0 1 0.23 7(1) 1.60 109.22548 0.77452 43 3 0 9 0 1 0.23 8(2) 1.60 109.22548 0.77452 43 3 0 9 0 1 0.23 9(1) 1.50 109.22548 0.77452 43 3 0 9 0 1 0.23 10(2) 1.50 109.22548 0.77452 43 3 0 9 0 1 0.23 11(1) 1.90 109.39569 0.60431 43 4 0 8 2 1 0.23 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99488 ( 99.994% of 86) Valence Lewis 23.40080 ( 97.503% of 24) ================== ============================ Total Lewis 109.39569 ( 99.451% of 110) ----------------------------------------------------- Valence non-Lewis 0.56382 ( 0.513% of 110) Rydberg non-Lewis 0.04049 ( 0.037% of 110) ================== ============================ Total non-Lewis 0.60431 ( 0.549% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98947) BD ( 1) B 1 -Br 2 ( 38.30%) 0.6189* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5773 0.0021 0.0000 0.0000 -0.8157 -0.0365 0.0000 0.0000 ( 61.70%) 0.7855*Br 2 s( 16.20%)p 5.17( 83.80%) 0.0000 0.0000 0.0000 -0.4014 -0.0296 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9151 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.98947) BD ( 1) B 1 -Br 3 ( 38.30%) 0.6189* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 -0.0021 0.7064 0.0316 -0.4078 -0.0183 0.0000 0.0000 ( 61.70%) 0.7855*Br 3 s( 16.20%)p 5.17( 83.80%) 0.0000 0.0000 0.0000 0.4014 0.0296 -0.0008 -0.0005 0.0000 0.0000 -0.7925 -0.0216 0.0000 0.0000 0.4575 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99976) BD ( 1) B 1 -Br 4 ( 10.26%) 0.3203* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0498 ( 89.74%) 0.9473*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.98947) BD ( 2) B 1 -Br 4 ( 38.30%) 0.6189* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 -0.0021 -0.7064 -0.0316 -0.4078 -0.0183 0.0000 0.0000 ( 61.70%) 0.7855*Br 4 s( 16.20%)p 5.17( 83.80%) 0.0000 0.0000 0.0000 0.4014 0.0296 -0.0008 -0.0005 0.0000 0.0000 0.7925 0.0216 0.0000 0.0000 0.4575 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99955) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 5)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 6)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99975) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 8)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99997) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99972) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 17. (1.99984) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 18. (1.99966) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 19. (1.99989) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 20. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99955) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99981) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99992) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99967) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99988) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 31. (1.99996) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 32. (1.99971) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (1.99989) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 34. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99997) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99955) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (2.00000) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99981) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99992) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (2.00000) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99997) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99967) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99988) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 45. (1.99996) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 46. (1.99971) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (1.99989) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 48. (1.98522) LP ( 1)Br 2 s( 83.89%)p 0.19( 16.11%) 0.0000 -0.0001 0.0005 0.9159 -0.0072 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.4013 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.93930) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 1.0000 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 50. (1.82955) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.98522) LP ( 1)Br 3 s( 83.89%)p 0.19( 16.11%) 0.0000 -0.0001 0.0005 0.9159 -0.0072 0.0002 0.0001 0.0000 0.0004 0.3476 0.0056 0.0000 -0.0002 -0.2007 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.93930) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.5000 -0.0040 0.0000 -0.0001 0.8660 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0007 0.0000 53. (1.82955) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.98522) LP ( 1)Br 4 s( 83.89%)p 0.19( 16.11%) 0.0000 -0.0001 0.0005 0.9159 -0.0072 0.0002 0.0001 0.0000 -0.0004 -0.3476 -0.0056 0.0000 -0.0002 -0.2007 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.93930) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.5000 0.0040 0.0000 -0.0001 0.8660 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0007 0.0000 56. (0.01566) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0447 0.9990 0.0000 0.0000 0.0000 0.0000 57. (0.01566) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0447 0.9990 0.0000 0.0000 58. (0.00246) RY*( 3) B 1 s(100.00%) 0.0000 0.0037 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (0.00012) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0498 0.9988 60. (0.00143) RY*( 1)Br 2 s( 68.26%)p 0.47( 31.74%) 0.0000 0.0000 0.0000 -0.0067 0.8258 0.0202 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0391 -0.5621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (0.00043) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (0.00023) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (0.00010) RY*( 4)Br 2 s( 32.07%)p 2.12( 67.93%) 0.0000 0.0000 0.0000 0.0004 0.5585 0.0898 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.8242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (0.00000) RY*( 5)Br 2 s( 99.60%)p 0.00( 0.40%) 65. (0.00000) RY*( 6)Br 2 s( 99.98%)p 0.00( 0.02%) 66. (0.00143) RY*( 1)Br 3 s( 68.26%)p 0.47( 31.74%) 0.0000 0.0000 0.0000 -0.0067 0.8258 0.0202 0.0148 0.0000 0.0000 0.0339 -0.4868 0.0000 0.0000 -0.0196 0.2810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (0.00043) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.5000 0.0000 0.0000 0.0069 0.8660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00023) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (0.00010) RY*( 4)Br 3 s( 32.07%)p 2.12( 67.93%) 0.0000 0.0000 0.0000 0.0004 0.5585 0.0898 0.0257 0.0000 0.0000 -0.0037 0.7138 0.0000 0.0000 0.0021 -0.4121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (0.00000) RY*( 5)Br 3 s( 99.60%)p 0.00( 0.40%) 71. (0.00000) RY*( 6)Br 3 s( 99.98%)p 0.00( 0.02%) 72. (0.00143) RY*( 1)Br 4 s( 68.26%)p 0.47( 31.74%) 0.0000 0.0000 0.0000 -0.0067 0.8258 0.0202 0.0148 0.0000 0.0000 -0.0339 0.4868 0.0000 0.0000 -0.0196 0.2810 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00043) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.5000 0.0000 0.0000 0.0069 0.8660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 74. (0.00024) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00010) RY*( 4)Br 4 s( 32.07%)p 2.12( 67.93%) 0.0000 0.0000 0.0000 0.0004 0.5585 0.0898 0.0257 0.0000 0.0000 0.0037 -0.7138 0.0000 0.0000 0.0021 -0.4121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00000) RY*( 5)Br 4 s( 99.98%)p 0.00( 0.02%) 77. (0.00000) RY*( 6)Br 4 s( 99.60%)p 0.00( 0.40%) 78. (0.07432) BD*( 1) B 1 -Br 2 ( 61.70%) 0.7855* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5773 0.0021 0.0000 0.0000 -0.8157 -0.0365 0.0000 0.0000 ( 38.30%) -0.6189*Br 2 s( 16.20%)p 5.17( 83.80%) 0.0000 0.0000 0.0000 -0.4014 -0.0296 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9151 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (0.07432) BD*( 1) B 1 -Br 3 ( 61.70%) 0.7855* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 -0.0021 0.7064 0.0316 -0.4078 -0.0183 0.0000 0.0000 ( 38.30%) -0.6189*Br 3 s( 16.20%)p 5.17( 83.80%) 0.0000 0.0000 0.0000 0.4014 0.0296 -0.0008 -0.0005 0.0000 0.0000 -0.7925 -0.0216 0.0000 0.0000 0.4575 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (0.34088) BD*( 1) B 1 -Br 4 ( 89.74%) 0.9473* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0498 ( 10.26%) -0.3203*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 81. (0.07432) BD*( 2) B 1 -Br 4 ( 61.70%) 0.7855* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 -0.0021 -0.7064 -0.0316 -0.4078 -0.0183 0.0000 0.0000 ( 38.30%) -0.6189*Br 4 s( 16.20%)p 5.17( 83.80%) 0.0000 0.0000 0.0000 0.4014 0.0296 -0.0008 -0.0005 0.0000 0.0000 0.7925 0.0216 0.0000 0.0000 0.4575 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) B 1 -Br 4 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 49. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 50. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 2)Br 3 -- -- 90.0 60.0 -- -- -- -- 53. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 55. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 80. BD*( 1) B 1 -Br 4 90.0 210.0 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) B 1 -Br 2 / 57. RY*( 2) B 1 1.77 1.12 0.040 2. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.33 1.12 0.034 4. BD ( 2) B 1 -Br 4 / 56. RY*( 1) B 1 1.33 1.12 0.034 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 1.20 66.93 0.254 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 6.06 8.62 0.205 8. CR ( 3)Br 2 / 58. RY*( 3) B 1 0.87 8.67 0.077 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.64 7.06 0.060 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 0.90 66.93 0.220 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 4.55 8.62 0.177 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 1.52 8.62 0.102 22. CR ( 3)Br 3 / 58. RY*( 3) B 1 0.87 8.67 0.077 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 0.90 66.93 0.220 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 4.55 8.62 0.177 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 1.52 8.62 0.102 36. CR ( 3)Br 4 / 58. RY*( 3) B 1 0.87 8.67 0.077 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 11.39 1.53 0.118 48. LP ( 1)Br 2 / 58. RY*( 3) B 1 1.10 1.59 0.037 48. LP ( 1)Br 2 / 79. BD*( 1) B 1 -Br 3 1.11 1.13 0.032 48. LP ( 1)Br 2 / 81. BD*( 2) B 1 -Br 4 1.11 1.13 0.032 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.06 0.74 0.025 49. LP ( 2)Br 2 / 79. BD*( 1) B 1 -Br 3 7.71 0.34 0.046 49. LP ( 2)Br 2 / 81. BD*( 2) B 1 -Br 4 7.71 0.34 0.046 50. LP ( 3)Br 2 / 80. BD*( 1) B 1 -Br 4 29.99 0.18 0.068 51. LP ( 1)Br 3 / 56. RY*( 1) B 1 8.54 1.53 0.102 51. LP ( 1)Br 3 / 57. RY*( 2) B 1 2.85 1.53 0.059 51. LP ( 1)Br 3 / 58. RY*( 3) B 1 1.10 1.59 0.037 51. LP ( 1)Br 3 / 78. BD*( 1) B 1 -Br 2 1.11 1.13 0.032 51. LP ( 1)Br 3 / 81. BD*( 2) B 1 -Br 4 1.11 1.13 0.032 52. LP ( 2)Br 3 / 57. RY*( 2) B 1 0.80 0.74 0.022 52. LP ( 2)Br 3 / 78. BD*( 1) B 1 -Br 2 7.71 0.34 0.046 52. LP ( 2)Br 3 / 81. BD*( 2) B 1 -Br 4 7.71 0.34 0.046 53. LP ( 3)Br 3 / 80. BD*( 1) B 1 -Br 4 29.99 0.18 0.068 54. LP ( 1)Br 4 / 56. RY*( 1) B 1 8.54 1.53 0.102 54. LP ( 1)Br 4 / 57. RY*( 2) B 1 2.85 1.53 0.059 54. LP ( 1)Br 4 / 58. RY*( 3) B 1 1.10 1.59 0.037 54. LP ( 1)Br 4 / 78. BD*( 1) B 1 -Br 2 1.11 1.13 0.032 54. LP ( 1)Br 4 / 79. BD*( 1) B 1 -Br 3 1.11 1.13 0.032 55. LP ( 2)Br 4 / 57. RY*( 2) B 1 0.80 0.74 0.022 55. LP ( 2)Br 4 / 78. BD*( 1) B 1 -Br 2 7.71 0.34 0.046 55. LP ( 2)Br 4 / 79. BD*( 1) B 1 -Br 3 7.71 0.34 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.98947 -0.69795 57(g) 2. BD ( 1) B 1 -Br 3 1.98947 -0.69795 56(g) 3. BD ( 1) B 1 -Br 4 1.99976 -0.34631 80(g) 4. BD ( 2) B 1 -Br 4 1.98947 -0.69795 56(g) 5. CR ( 1) B 1 1.99991 -6.89550 6. CR ( 1)Br 2 2.00000 -477.88690 7. CR ( 2)Br 2 1.99997 -66.50192 57(v) 8. CR ( 3)Br 2 1.99955 -8.19327 57(v),58(v) 9. CR ( 4)Br 2 2.00000 -56.21284 10. CR ( 5)Br 2 1.99998 -6.62140 11. CR ( 6)Br 2 2.00000 -56.21599 12. CR ( 7)Br 2 1.99975 -6.63131 57(v) 13. CR ( 8)Br 2 2.00000 -56.21345 14. CR ( 9)Br 2 1.99997 -6.62378 15. CR ( 10)Br 2 1.99972 -2.63969 16. CR ( 11)Br 2 2.00000 -2.63185 17. CR ( 12)Br 2 1.99984 -2.64168 18. CR ( 13)Br 2 1.99966 -2.63969 19. CR ( 14)Br 2 1.99989 -2.63574 20. CR ( 1)Br 3 2.00000 -477.88690 21. CR ( 2)Br 3 1.99997 -66.50192 56(v) 22. CR ( 3)Br 3 1.99955 -8.19327 56(v),57(v),58(v) 23. CR ( 4)Br 3 2.00000 -56.21520 24. CR ( 5)Br 3 1.99981 -6.62884 25. CR ( 6)Br 3 2.00000 -56.21363 26. CR ( 7)Br 3 1.99992 -6.62388 27. CR ( 8)Br 3 2.00000 -56.21345 28. CR ( 9)Br 3 1.99997 -6.62378 29. CR ( 10)Br 3 1.99967 -2.63969 30. CR ( 11)Br 3 1.99988 -2.63922 31. CR ( 12)Br 3 1.99996 -2.63431 32. CR ( 13)Br 3 1.99971 -2.63969 33. CR ( 14)Br 3 1.99989 -2.63574 34. CR ( 1)Br 4 2.00000 -477.88690 35. CR ( 2)Br 4 1.99997 -66.50192 56(v) 36. CR ( 3)Br 4 1.99955 -8.19327 56(v),57(v),58(v) 37. CR ( 4)Br 4 2.00000 -56.21520 38. CR ( 5)Br 4 1.99981 -6.62884 39. CR ( 6)Br 4 2.00000 -56.21363 40. CR ( 7)Br 4 1.99992 -6.62388 41. CR ( 8)Br 4 2.00000 -56.21345 42. CR ( 9)Br 4 1.99997 -6.62378 43. CR ( 10)Br 4 1.99967 -2.63969 44. CR ( 11)Br 4 1.99988 -2.63922 45. CR ( 12)Br 4 1.99996 -2.63431 46. CR ( 13)Br 4 1.99971 -2.63969 47. CR ( 14)Br 4 1.99989 -2.63574 48. LP ( 1)Br 2 1.98522 -1.10974 57(v),79(v),81(v),58(v) 49. LP ( 2)Br 2 1.93930 -0.31811 79(v),81(v),56(v) 50. LP ( 3)Br 2 1.82955 -0.31948 80(v) 51. LP ( 1)Br 3 1.98522 -1.10974 56(v),57(v),78(v),81(v) 58(v) 52. LP ( 2)Br 3 1.93930 -0.31811 78(v),81(v),57(v) 53. LP ( 3)Br 3 1.82955 -0.31948 80(v) 54. LP ( 1)Br 4 1.98522 -1.10974 56(v),57(v),78(v),79(v) 58(v) 55. LP ( 2)Br 4 1.93930 -0.31811 78(v),79(v),57(v) 56. RY*( 1) B 1 0.01566 0.42525 57. RY*( 2) B 1 0.01566 0.42525 58. RY*( 3) B 1 0.00246 0.47610 59. RY*( 4) B 1 0.00012 0.39686 60. RY*( 1)Br 2 0.00143 0.60490 61. RY*( 2)Br 2 0.00043 0.52638 62. RY*( 3)Br 2 0.00023 0.50443 63. RY*( 4)Br 2 0.00010 0.62180 64. RY*( 5)Br 2 0.00000 24.27771 65. RY*( 6)Br 2 0.00000 22.98483 66. RY*( 1)Br 3 0.00143 0.60490 67. RY*( 2)Br 3 0.00043 0.52638 68. RY*( 3)Br 3 0.00023 0.50443 69. RY*( 4)Br 3 0.00010 0.62180 70. RY*( 5)Br 3 0.00000 24.27712 71. RY*( 6)Br 3 0.00000 22.98542 72. RY*( 1)Br 4 0.00143 0.60490 73. RY*( 2)Br 4 0.00043 0.52638 74. RY*( 3)Br 4 0.00024 0.50442 75. RY*( 4)Br 4 0.00010 0.62180 76. RY*( 5)Br 4 0.00000 22.98542 77. RY*( 6)Br 4 0.00000 24.27712 78. BD*( 1) B 1 -Br 2 0.07432 0.02421 79. BD*( 1) B 1 -Br 3 0.07432 0.02421 80. BD*( 1) B 1 -Br 4 0.34088 -0.13991 81. BD*( 2) B 1 -Br 4 0.07432 0.02421 ------------------------------- Total Lewis 109.39569 ( 99.4506%) Valence non-Lewis 0.56382 ( 0.5126%) Rydberg non-Lewis 0.04049 ( 0.0368%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0116 0.0007 0.0040 56.4817 56.4817 57.0194 Low frequencies --- 145.1164 145.1199 200.4922 Diagonal vibrational polarizability: 21.9783699 21.9790992 0.4513439 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 E' E' A1' Frequencies -- 145.1164 145.1199 200.4922 Red. masses -- 72.6012 72.6018 78.9183 Frc consts -- 0.9008 0.9008 1.8691 IR Inten -- 0.1085 0.1086 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.30 0.00 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 2 35 0.56 0.00 0.00 0.00 -0.54 0.00 0.00 0.58 0.00 3 35 -0.26 0.48 0.00 0.48 0.29 0.00 0.50 -0.29 0.00 4 35 -0.26 -0.48 0.00 -0.48 0.29 0.00 -0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 435.6976 594.1600 594.1888 Red. masses -- 11.4470 11.5933 11.5933 Frc consts -- 1.2803 2.4114 2.4116 IR Inten -- 3.1838 286.5059 286.5246 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.00 1.00 0.00 1.00 0.00 0.00 2 35 0.00 0.00 -0.05 0.00 -0.07 0.00 -0.02 0.00 0.00 3 35 0.00 0.00 -0.05 0.02 -0.03 0.00 -0.06 0.02 0.00 4 35 0.00 0.00 -0.05 -0.02 -0.03 0.00 -0.06 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1724.923091724.923093449.84617 X 0.86603 0.50000 0.00000 Y -0.50000 0.86603 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05021 0.05021 0.02511 Rotational constants (GHZ): 1.04627 1.04627 0.52314 Zero-point vibrational energy 12649.2 (Joules/Mol) 3.02322 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.79 208.79 288.46 626.87 854.86 (Kelvin) 854.90 Zero-point correction= 0.004818 (Hartree/Particle) Thermal correction to Energy= 0.010117 Thermal correction to Enthalpy= 0.011061 Thermal correction to Gibbs Free Energy= -0.026441 Sum of electronic and zero-point Energies= -7739.655689 Sum of electronic and thermal Energies= -7739.650390 Sum of electronic and thermal Enthalpies= -7739.649446 Sum of electronic and thermal Free Energies= -7739.686947 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.348 15.097 78.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 27.147 Vibrational 4.571 9.136 9.359 Vibration 1 0.617 1.908 2.735 Vibration 2 0.617 1.908 2.735 Vibration 3 0.638 1.839 2.129 Vibration 4 0.796 1.392 0.840 Vibration 5 0.952 1.044 0.460 Vibration 6 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.145140D+13 12.161787 28.003550 Total V=0 0.238683D+15 14.377822 33.106158 Vib (Bot) 0.495346D-01 -1.305091 -3.005083 Vib (Bot) 1 0.139922D+01 0.145887 0.335918 Vib (Bot) 2 0.139919D+01 0.145876 0.335893 Vib (Bot) 3 0.994342D+00 -0.002464 -0.005674 Vib (Bot) 4 0.398124D+00 -0.399982 -0.920992 Vib (Bot) 5 0.252821D+00 -0.597187 -1.375075 Vib (Bot) 6 0.252801D+00 -0.597221 -1.375153 Vib (V=0) 0.814599D+01 0.910944 2.097526 Vib (V=0) 1 0.198588D+01 0.297952 0.686060 Vib (V=0) 2 0.198584D+01 0.297945 0.686044 Vib (V=0) 3 0.161298D+01 0.207628 0.478081 Vib (V=0) 4 0.113914D+01 0.056578 0.130275 Vib (V=0) 5 0.106028D+01 0.025422 0.058537 Vib (V=0) 6 0.106028D+01 0.025419 0.058529 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.191146D+06 5.281365 12.160792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 0.031737094 0.018323420 0.000000000 3 35 -0.031737094 0.018323420 0.000000000 4 35 0.000000000 -0.036646840 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036646840 RMS 0.018323420 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.13860 Y1 -0.00001 0.13861 Z1 0.00000 0.00000 0.07558 X2 -0.05880 -0.02183 0.00000 0.08046 Y2 -0.02183 -0.03359 0.00000 0.03048 0.04527 Z2 0.00000 0.00000 -0.02519 0.00000 0.00000 X3 -0.05880 0.02183 0.00000 -0.01833 0.00365 Y3 0.02183 -0.03360 0.00000 -0.00365 0.00165 Z3 0.00000 0.00000 -0.02519 0.00000 0.00000 X4 -0.02099 0.00000 0.00000 -0.00334 -0.01230 Y4 0.00000 -0.07141 0.00000 -0.00500 -0.01333 Z4 0.00000 0.00000 -0.02519 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01475 X3 0.00000 0.08046 Y3 0.00000 -0.03048 0.04527 Z3 0.00522 0.00000 0.00000 0.01475 X4 0.00000 -0.00334 0.01230 0.00000 0.02768 Y4 0.00000 0.00500 -0.01333 0.00000 0.00000 Z4 0.00522 0.00000 0.00000 0.00522 0.00000 Y4 Z4 Y4 0.09806 Z4 0.00000 0.01475 ITU= 0 Eigenvalues --- 0.05675 0.05675 0.09146 0.12005 0.18851 Eigenvalues --- 0.18853 Quadratic step=5.287D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.145D-02. Angle between NR and scaled steps= 0.00 degrees. Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 3.95D-06 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.30583 0.03174 0.00000 0.15005 0.15005 -3.15578 Y2 -1.90862 0.01832 0.00000 0.08663 0.08663 -1.82199 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.30583 -0.03174 0.00000 -0.15005 -0.15005 3.15578 Y3 -1.90862 0.01832 0.00000 0.08663 0.08663 -1.82199 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 3.81725 -0.03665 0.00000 -0.17327 -0.17327 3.64398 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036647 0.000450 NO RMS Force 0.018323 0.000300 NO Maximum Displacement 0.173267 0.001800 NO RMS Displacement 0.086633 0.001200 NO Predicted change in Energy=-1.364292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G|B1Br3|JP2016|03-May-2 018|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||BBr3 Frequ ency||0,1|B,0.,0.0000003691,0.|Br,-1.7493714751,-1.009999723,0.|Br,1.7 493714751,-1.009999723,0.|Br,0.,2.0200005532,0.||Version=EM64W-G09RevD .01|State=1-A1'|HF=-7739.6605069|RMSD=2.518e-009|RMSF=1.832e-002|ZeroP oint=0.0048178|Thermal=0.0101167|Dipole=0.,0.,0.|DipoleDeriv=1.7411653 ,-0.0000249,0.,-0.0000249,1.741194,0.,0.,0.,0.1853559,-0.7761358,-0.33 90785,0.,-0.3390785,-0.3846017,0.,0.,0.,-0.0617892,-0.7761611,0.339097 5,0.,0.3390841,-0.384613,0.,0.,0.,-0.0617863,-0.1888388,-0.0000066,0., 0.0000067,-0.9719354,0.,0.,0.,-0.0617863|Polar=70.8735459,-0.0001828,7 0.8737569,0.,0.,17.4255748|PG=D03H [O(B1),3C2(Br1)]|NImag=0||0.1385991 6,-0.00000600,0.13860609,0.,0.,0.07557568,-0.05879643,-0.02182593,0.,0 .08046385,-0.02182593,-0.03359402,0.,0.03047598,0.04527322,0.,0.,-0.02 519202,0.,0.,0.01474909,-0.05880246,0.02183010,0.,-0.01832653,0.003651 69,0.,0.08046385,0.02182784,-0.03359645,0.,-0.00365169,0.00165322,0.,- 0.03047598,0.04527322,0.,0.,-0.02519192,0.,0.,0.00522147,0.,0.,0.01474 909,-0.02099351,-0.00000117,0.,-0.00334172,-0.01230318,0.,-0.00334172, 0.01230318,0.,0.02767790,0.00000110,-0.07140540,0.,-0.00499979,-0.0133 3159,0.,0.00499979,-0.01333159,0.,0.,0.09805916,0.,0.,-0.02519192,0.,0 .,0.00522147,0.,0.,0.00522147,0.,0.,0.01474909||0.,0.,0.,-0.03173709,- 0.01832342,0.,0.03173709,-0.01832342,0.,0.,0.03664684,0.|||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 14:46:33 2018.