Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3644. 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 15-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\xx_bh3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=c onnectivity ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; ------------- bh3 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 1.90248 0. Br -1.6476 -0.95124 0. Br 1.6476 -0.95124 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 0.000000 1.902480 0.000000 3 35 0 -1.647596 -0.951240 0.000000 4 35 0 1.647596 -0.951240 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.902480 0.000000 3 Br 1.902480 3.295192 0.000000 4 Br 1.902480 3.295192 3.295192 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 1.902480 0.000000 3 35 0 -1.647596 -0.951240 0.000000 4 35 0 1.647596 -0.951240 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1795268 1.1795268 0.5897634 Standard basis: 6-31G(d,p) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 31 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 31 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 105 basis functions, 277 primitive gaussians, 105 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 736.2002510299 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= 105 RedAO= T EigKep= 7.30D-04 NBF= 46 11 31 17 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 46 11 31 17 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\xx_bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=19635734. 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. SCF Done: E(RB3LYP) = -7740.07645413 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 105 NBasis= 105 NAE= 55 NBE= 55 NFC= 0 NFV= 0 NROrb= 105 NOA= 55 NOB= 55 NVA= 50 NVB= 50 **** Warning!!: The largest alpha MO coefficient is 0.16152012D+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=19584504. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.06D-14 1.11D-08 XBig12= 7.80D+01 5.80D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.06D-14 1.11D-08 XBig12= 7.18D+00 7.61D-01. 9 vectors produced by pass 2 Test12= 3.06D-14 1.11D-08 XBig12= 4.92D-01 2.15D-01. 9 vectors produced by pass 3 Test12= 3.06D-14 1.11D-08 XBig12= 1.24D-02 2.77D-02. 9 vectors produced by pass 4 Test12= 3.06D-14 1.11D-08 XBig12= 1.31D-04 3.03D-03. 8 vectors produced by pass 5 Test12= 3.06D-14 1.11D-08 XBig12= 8.47D-07 2.21D-04. 8 vectors produced by pass 6 Test12= 3.06D-14 1.11D-08 XBig12= 1.18D-09 1.02D-05. 3 vectors produced by pass 7 Test12= 3.06D-14 1.11D-08 XBig12= 1.62D-12 3.22D-07. 1 vectors produced by pass 8 Test12= 3.06D-14 1.11D-08 XBig12= 3.63D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.50D-16 Solved reduced A of dimension 65 with 9 vectors. Isotropic polarizability for W= 0.000000 60.90 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') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1") (E") (E") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (E") (E") (A2") (E") (E") (A1') (E') (E') (A2') (A1") (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -482.93085-482.93085-482.93070 -61.89409 -61.89409 Alpha occ. eigenvalues -- -61.89272 -56.41342 -56.41342 -56.41322 -56.41098 Alpha occ. eigenvalues -- -56.41098 -56.41096 -56.41046 -56.41023 -56.41023 Alpha occ. eigenvalues -- -8.60577 -8.60577 -8.60535 -6.90129 -6.55670 Alpha occ. eigenvalues -- -6.55670 -6.55669 -6.54928 -6.54928 -6.54928 Alpha occ. eigenvalues -- -6.54676 -6.54675 -6.54675 -2.67328 -2.67328 Alpha occ. eigenvalues -- -2.67327 -2.67140 -2.67139 -2.67139 -2.66941 Alpha occ. eigenvalues -- -2.66941 -2.66939 -2.66347 -2.66347 -2.66347 Alpha occ. eigenvalues -- -2.66333 -2.66333 -2.66333 -0.83175 -0.78621 Alpha occ. eigenvalues -- -0.78621 -0.50561 -0.42030 -0.42030 -0.37322 Alpha occ. eigenvalues -- -0.31821 -0.31821 -0.31372 -0.31372 -0.28747 Alpha virt. eigenvalues -- -0.07434 0.00953 0.07895 0.07895 0.19481 Alpha virt. eigenvalues -- 0.25904 0.25904 0.34592 0.34592 0.38362 Alpha virt. eigenvalues -- 0.39618 0.39618 0.40472 0.43402 0.43402 Alpha virt. eigenvalues -- 0.43670 0.43746 0.43746 0.44740 0.46690 Alpha virt. eigenvalues -- 0.47586 0.48062 0.48062 0.53586 0.53586 Alpha virt. eigenvalues -- 0.59844 0.59844 0.69015 0.69186 0.72537 Alpha virt. eigenvalues -- 0.82224 0.85000 0.85000 0.98517 0.98517 Alpha virt. eigenvalues -- 1.38438 1.38438 1.55088 1.58916 1.58916 Alpha virt. eigenvalues -- 1.63232 1.63232 1.65244 3.33808 8.56235 Alpha virt. eigenvalues -- 8.63014 8.63014 72.07226 73.87941 73.87941 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (E')--O (E')--O Eigenvalues -- -482.93085-482.93085-482.93070 -61.89409 -61.89409 1 1 B 1S 0.00000 0.00000 -0.00008 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00083 0.00000 0.00000 3 2PX 0.00000 0.00044 0.00000 0.00000 0.00379 4 2PY -0.00044 0.00000 0.00000 -0.00379 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00250 0.00000 0.00000 7 3PX 0.00000 -0.00231 0.00000 0.00000 -0.02016 8 3PY 0.00231 0.00000 0.00000 0.02016 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00012 0.00000 -0.00007 -0.00096 0.00000 11 4YY 0.00012 0.00000 -0.00007 0.00096 0.00000 12 4ZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 13 4XY 0.00000 0.00013 0.00000 0.00000 0.00110 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.81225 0.00000 0.57431 -0.34414 0.00000 17 2S 0.02618 0.00000 0.01833 0.95253 0.00000 18 3S -0.03478 0.00000 -0.02400 -0.22663 0.00000 19 4S -0.03501 0.00000 -0.02401 -0.32602 0.00000 20 5S -0.01885 0.00000 -0.01379 -0.16297 0.00000 21 6S -0.01877 0.00000 -0.01056 -0.16285 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY -0.00002 0.00000 -0.00001 -0.00061 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 -0.00001 0.00000 0.00000 -0.00008 26 8PY 0.00005 0.00000 0.00004 0.00039 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00006 0.00000 0.00000 0.00053 29 9PY -0.00031 0.00000 -0.00012 -0.00264 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00010 0.00000 0.00000 0.00090 32 10PY 0.00159 0.00000 0.00042 0.01386 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.03331 0.00000 0.02285 0.29290 0.00000 35 11YY 0.03335 0.00000 0.02286 0.29326 0.00000 36 11ZZ 0.03330 0.00000 0.02286 0.29279 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00001 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00910 0.00000 0.00583 0.07873 0.00000 41 12YY 0.00873 0.00000 0.00575 0.07556 0.00000 42 12ZZ 0.00920 0.00000 0.00576 0.07961 0.00000 43 12XY 0.00000 -0.00003 0.00000 0.00000 -0.00027 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.40612 0.70343 0.57431 0.17207 -0.29804 47 2S -0.01309 0.02267 0.01833 -0.47627 0.82492 48 3S 0.01739 -0.03012 -0.02400 0.11332 -0.19627 49 4S 0.01751 -0.03032 -0.02401 0.16301 -0.28234 50 5S 0.00943 -0.01633 -0.01379 0.08149 -0.14114 51 6S 0.00938 -0.01625 -0.01056 0.08142 -0.14103 52 7PX -0.00001 0.00001 0.00001 -0.00026 0.00046 53 7PY -0.00001 0.00001 0.00001 -0.00015 0.00026 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00002 -0.00004 -0.00003 0.00014 -0.00031 56 8PY 0.00002 -0.00002 -0.00002 0.00015 -0.00014 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00011 0.00024 0.00010 -0.00092 0.00212 59 9PY -0.00012 0.00011 0.00006 -0.00106 0.00092 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00073 -0.00117 -0.00037 0.00639 -0.01017 62 10PY 0.00032 -0.00073 -0.00021 0.00279 -0.00639 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.01667 0.02888 0.02286 -0.14659 0.25389 65 11YY -0.01666 0.02886 0.02285 -0.14649 0.25374 66 11ZZ -0.01665 0.02884 0.02286 -0.14640 0.25356 67 11XY -0.00001 0.00002 0.00000 -0.00009 0.00016 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00439 0.00765 0.00577 -0.03800 0.06622 71 12YY -0.00452 0.00779 0.00581 -0.03914 0.06740 72 12ZZ -0.00460 0.00797 0.00576 -0.03980 0.06894 73 12XY 0.00008 -0.00017 -0.00004 0.00068 -0.00144 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.40612 -0.70343 0.57431 0.17207 0.29804 77 2S -0.01309 -0.02267 0.01833 -0.47627 -0.82492 78 3S 0.01739 0.03012 -0.02400 0.11332 0.19627 79 4S 0.01751 0.03032 -0.02401 0.16301 0.28234 80 5S 0.00943 0.01633 -0.01379 0.08149 0.14114 81 6S 0.00938 0.01625 -0.01056 0.08142 0.14103 82 7PX 0.00001 0.00001 -0.00001 0.00026 0.00046 83 7PY -0.00001 -0.00001 0.00001 -0.00015 -0.00026 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.00002 -0.00004 0.00003 -0.00014 -0.00031 86 8PY 0.00002 0.00002 -0.00002 0.00015 0.00014 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00011 0.00024 -0.00010 0.00092 0.00212 89 9PY -0.00012 -0.00011 0.00006 -0.00106 -0.00092 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.00073 -0.00117 0.00037 -0.00639 -0.01017 92 10PY 0.00032 0.00073 -0.00021 0.00279 0.00639 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.01667 -0.02888 0.02286 -0.14659 -0.25389 95 11YY -0.01666 -0.02886 0.02285 -0.14649 -0.25374 96 11ZZ -0.01665 -0.02884 0.02286 -0.14640 -0.25356 97 11XY 0.00001 0.00002 0.00000 0.00009 0.00016 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00439 -0.00765 0.00577 -0.03800 -0.06622 101 12YY -0.00452 -0.00779 0.00581 -0.03914 -0.06740 102 12ZZ -0.00460 -0.00797 0.00576 -0.03980 -0.06894 103 12XY -0.00008 -0.00017 0.00004 -0.00068 -0.00144 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 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 -- -61.89272 -56.41342 -56.41342 -56.41322 -56.41098 1 1 B 1S -0.00075 0.00000 0.00000 -0.00017 0.00000 2 2S -0.00718 0.00000 0.00000 0.00572 0.00000 3 2PX 0.00000 0.00000 -0.00171 0.00000 0.00000 4 2PY 0.00000 -0.00171 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02199 0.00000 0.00000 0.00345 0.00000 7 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 8 3PY 0.00000 0.00170 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00069 0.00246 0.00000 -0.00489 0.00000 11 4YY -0.00069 -0.00246 0.00000 -0.00489 0.00000 12 4ZZ -0.00052 0.00000 0.00000 -0.00091 0.00000 13 4XY 0.00000 0.00000 0.00285 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00022 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S -0.24352 -0.00010 0.00000 -0.00006 0.00000 17 2S 0.67255 0.00136 0.00000 0.00098 0.00000 18 3S -0.15703 -0.00279 0.00000 -0.00202 0.00000 19 4S -0.22746 -0.00141 0.00000 -0.00124 0.00000 20 5S -0.12081 0.00344 0.00000 -0.00077 0.00000 21 6S -0.09257 -0.01625 0.00000 -0.00465 0.00000 22 7PX 0.00000 0.00000 0.04047 0.00000 0.00000 23 7PY -0.00043 0.79665 0.00000 0.56407 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00264 0.00000 0.00000 26 8PY 0.00028 0.05036 0.00000 0.03556 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 -0.00126 0.00000 0.00000 29 9PY -0.00103 -0.01666 0.00000 -0.01092 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00123 0.00000 0.00000 32 10PY 0.00369 0.00932 0.00000 0.00430 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.20367 0.00259 0.00000 0.00195 0.00000 35 11YY 0.20378 0.00256 0.00000 0.00181 0.00000 36 11ZZ 0.20376 0.00251 0.00000 0.00200 0.00000 37 11XY 0.00000 0.00000 0.00005 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.05104 0.00450 0.00000 0.00178 0.00000 41 12YY 0.05033 0.00501 0.00000 0.00292 0.00000 42 12ZZ 0.05035 0.00501 0.00000 0.00142 0.00000 43 12XY 0.00000 0.00000 -0.00031 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00018 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.24352 0.00005 0.00009 -0.00006 0.00000 47 2S 0.67255 -0.00068 -0.00118 0.00098 0.00000 48 3S -0.15703 0.00140 0.00242 -0.00202 0.00000 49 4S -0.22746 0.00071 0.00122 -0.00124 0.00000 50 5S -0.12081 -0.00172 -0.00298 -0.00077 0.00000 51 6S -0.09257 0.00812 0.01407 -0.00465 0.00000 52 7PX 0.00037 0.32744 0.60760 -0.48850 0.00000 53 7PY 0.00021 0.22951 0.32744 -0.28204 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.69093 55 8PX -0.00024 0.02067 0.03843 -0.03079 0.00000 56 8PY -0.00014 0.01457 0.02067 -0.01778 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.04326 58 9PX 0.00089 -0.00667 -0.01281 0.00945 0.00000 59 9PY 0.00051 -0.00511 -0.00667 0.00546 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01274 61 10PX -0.00320 0.00351 0.00730 -0.00373 0.00000 62 10PY -0.00185 0.00325 0.00351 -0.00215 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00551 64 11XX 0.20375 -0.00125 -0.00224 0.00185 0.00000 65 11YY 0.20370 -0.00132 -0.00222 0.00191 0.00000 66 11ZZ 0.20376 -0.00125 -0.00217 0.00200 0.00000 67 11XY 0.00006 -0.00002 0.00002 -0.00007 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00002 70 12XX 0.05050 -0.00265 -0.00411 0.00264 0.00000 71 12YY 0.05086 -0.00211 -0.00412 0.00207 0.00000 72 12ZZ 0.05035 -0.00251 -0.00434 0.00142 0.00000 73 12XY -0.00035 0.00001 -0.00030 0.00057 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00013 75 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 4 Br 1S -0.24352 0.00005 -0.00009 -0.00006 0.00000 77 2S 0.67255 -0.00068 0.00118 0.00098 0.00000 78 3S -0.15703 0.00140 -0.00242 -0.00202 0.00000 79 4S -0.22746 0.00071 -0.00122 -0.00124 0.00000 80 5S -0.12081 -0.00172 0.00298 -0.00077 0.00000 81 6S -0.09257 0.00812 -0.01407 -0.00465 0.00000 82 7PX -0.00037 -0.32744 0.60760 0.48850 0.00000 83 7PY 0.00021 0.22951 -0.32744 -0.28204 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 -0.69093 85 8PX 0.00024 -0.02067 0.03843 0.03079 0.00000 86 8PY -0.00014 0.01457 -0.02067 -0.01778 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04326 88 9PX -0.00089 0.00667 -0.01281 -0.00945 0.00000 89 9PY 0.00051 -0.00511 0.00667 0.00546 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.01274 91 10PX 0.00320 -0.00351 0.00730 0.00373 0.00000 92 10PY -0.00185 0.00325 -0.00351 -0.00215 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00551 94 11XX 0.20375 -0.00125 0.00224 0.00185 0.00000 95 11YY 0.20370 -0.00132 0.00222 0.00191 0.00000 96 11ZZ 0.20376 -0.00125 0.00217 0.00200 0.00000 97 11XY -0.00006 0.00002 0.00002 0.00007 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 100 12XX 0.05050 -0.00265 0.00411 0.00264 0.00000 101 12YY 0.05086 -0.00211 0.00412 0.00207 0.00000 102 12ZZ 0.05035 -0.00251 0.00434 0.00142 0.00000 103 12XY 0.00035 -0.00001 -0.00030 -0.00057 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00013 105 12YZ 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 -- -56.41098 -56.41096 -56.41046 -56.41023 -56.41023 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 0.00057 4 2PY 0.00000 0.00000 0.00000 0.00057 0.00000 5 2PZ 0.00000 0.00070 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 -0.00138 8 3PY 0.00000 0.00000 0.00000 -0.00138 0.00000 9 3PZ 0.00000 -0.00353 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00025 0.00000 11 4YY 0.00000 0.00000 0.00000 -0.00025 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00029 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 0.00000 0.00000 0.00003 0.00000 17 2S 0.00000 0.00000 0.00000 0.00003 0.00000 18 3S 0.00000 0.00000 0.00000 -0.00029 0.00000 19 4S 0.00000 0.00000 0.00000 -0.00005 0.00000 20 5S 0.00000 0.00000 0.00000 0.00147 0.00000 21 6S 0.00000 0.00000 0.00000 -0.00358 0.00000 22 7PX 0.00000 0.00000 0.56412 0.00000 0.79680 23 7PY 0.00000 0.00000 0.00000 -0.04052 0.00000 24 7PZ 0.79782 0.56414 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.03540 0.00000 0.04985 26 8PY 0.00000 0.00000 0.00000 -0.00245 0.00000 27 8PZ 0.04995 0.03531 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 -0.01089 0.00000 -0.01453 29 9PY 0.00000 0.00000 0.00000 0.00023 0.00000 30 9PZ -0.01471 -0.01041 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00557 0.00000 0.00622 32 10PY 0.00000 0.00000 0.00000 0.00050 0.00000 33 10PZ 0.00637 0.00517 0.00000 0.00000 0.00000 34 11XX 0.00000 0.00000 0.00000 0.00025 0.00000 35 11YY 0.00000 0.00000 0.00000 0.00027 0.00000 36 11ZZ 0.00000 0.00000 0.00000 0.00018 0.00000 37 11XY 0.00000 0.00000 0.00007 0.00000 -0.00002 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ -0.00001 0.00004 0.00000 0.00000 0.00000 40 12XX 0.00000 0.00000 0.00000 0.00091 0.00000 41 12YY 0.00000 0.00000 0.00000 0.00084 0.00000 42 12ZZ 0.00000 0.00000 0.00000 0.00136 0.00000 43 12XY 0.00000 0.00000 -0.00057 0.00000 -0.00005 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ -0.00011 -0.00050 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 -0.00001 -0.00002 47 2S 0.00000 0.00000 0.00000 -0.00002 -0.00003 48 3S 0.00000 0.00000 0.00000 0.00014 0.00025 49 4S 0.00000 0.00000 0.00000 0.00002 0.00004 50 5S 0.00000 0.00000 0.00000 -0.00073 -0.00127 51 6S 0.00000 0.00000 0.00000 0.00179 0.00310 52 7PX 0.00000 0.00000 -0.28206 -0.36257 0.16881 53 7PY 0.00000 0.00000 0.48854 0.58747 -0.36257 54 7PZ -0.39891 0.56414 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 -0.01770 -0.02265 0.01062 56 8PY 0.00000 0.00000 0.03066 0.03677 -0.02265 57 8PZ -0.02497 0.03531 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00544 0.00639 -0.00346 59 9PY 0.00000 0.00000 -0.00943 -0.01084 0.00639 60 9PZ 0.00735 -0.01041 0.00000 0.00000 0.00000 61 10PX 0.00000 0.00000 -0.00278 -0.00248 0.00193 62 10PY 0.00000 0.00000 0.00482 0.00479 -0.00248 63 10PZ -0.00318 0.00517 0.00000 0.00000 0.00000 64 11XX 0.00000 0.00000 0.00005 -0.00015 -0.00022 65 11YY 0.00000 0.00000 -0.00005 -0.00011 -0.00023 66 11ZZ 0.00000 0.00000 0.00000 -0.00009 -0.00015 67 11XY 0.00000 0.00000 -0.00003 0.00001 -0.00001 68 11XZ -0.00002 -0.00003 0.00000 0.00000 0.00000 69 11YZ 0.00002 -0.00002 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 -0.00043 -0.00046 -0.00072 71 12YY 0.00000 0.00000 0.00043 -0.00041 -0.00080 72 12ZZ 0.00000 0.00000 0.00000 -0.00068 -0.00118 73 12XY 0.00000 0.00000 0.00028 0.00004 0.00002 74 12XZ 0.00003 0.00043 0.00000 0.00000 0.00000 75 12YZ -0.00017 0.00025 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 -0.00001 0.00002 77 2S 0.00000 0.00000 0.00000 -0.00002 0.00003 78 3S 0.00000 0.00000 0.00000 0.00014 -0.00025 79 4S 0.00000 0.00000 0.00000 0.00002 -0.00004 80 5S 0.00000 0.00000 0.00000 -0.00073 0.00127 81 6S 0.00000 0.00000 0.00000 0.00179 -0.00310 82 7PX 0.00000 0.00000 -0.28206 0.36257 0.16881 83 7PY 0.00000 0.00000 -0.48854 0.58747 0.36257 84 7PZ -0.39891 0.56414 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 -0.01770 0.02265 0.01062 86 8PY 0.00000 0.00000 -0.03066 0.03677 0.02265 87 8PZ -0.02497 0.03531 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00544 -0.00639 -0.00346 89 9PY 0.00000 0.00000 0.00943 -0.01084 -0.00639 90 9PZ 0.00735 -0.01041 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00000 -0.00278 0.00248 0.00193 92 10PY 0.00000 0.00000 -0.00482 0.00479 0.00248 93 10PZ -0.00318 0.00517 0.00000 0.00000 0.00000 94 11XX 0.00000 0.00000 -0.00005 -0.00015 0.00022 95 11YY 0.00000 0.00000 0.00005 -0.00011 0.00023 96 11ZZ 0.00000 0.00000 0.00000 -0.00009 0.00015 97 11XY 0.00000 0.00000 -0.00003 -0.00001 -0.00001 98 11XZ 0.00002 0.00003 0.00000 0.00000 0.00000 99 11YZ 0.00002 -0.00002 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00043 -0.00046 0.00072 101 12YY 0.00000 0.00000 -0.00043 -0.00041 0.00080 102 12ZZ 0.00000 0.00000 0.00000 -0.00068 0.00118 103 12XY 0.00000 0.00000 0.00028 -0.00004 0.00002 104 12XZ -0.00003 -0.00043 0.00000 0.00000 0.00000 105 12YZ -0.00017 0.00025 0.00000 0.00000 0.00000 16 17 18 19 20 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -8.60577 -8.60577 -8.60535 -6.90129 -6.55670 1 1 B 1S 0.00000 0.00000 0.00119 0.99308 0.00000 2 2S 0.00000 0.00000 0.01030 0.05364 0.00000 3 2PX 0.00000 -0.00556 0.00000 0.00000 0.00125 4 2PY 0.00556 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 -0.03277 -0.01848 0.00000 7 3PX 0.00000 0.03020 0.00000 0.00000 -0.00116 8 3PY -0.03020 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00109 0.00000 0.00121 -0.00833 0.00000 11 4YY -0.00109 0.00000 0.00121 -0.00833 0.00000 12 4ZZ 0.00000 0.00000 0.00068 -0.00919 0.00000 13 4XY 0.00000 -0.00126 0.00000 0.00000 -0.00168 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.13703 0.00000 0.09696 -0.00004 0.00000 17 2S -0.76740 0.00000 -0.54216 0.00002 0.00000 18 3S 0.70625 0.00000 0.49767 0.00031 0.00000 19 4S 1.01688 0.00000 0.71860 -0.00019 0.00000 20 5S 0.23330 0.00000 0.17547 -0.00204 0.00000 21 6S 0.23739 0.00000 0.13618 0.00797 0.00000 22 7PX 0.00000 -0.00003 0.00000 0.00000 -0.00027 23 7PY 0.00179 0.00000 0.00127 0.00021 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00010 0.00000 0.00000 0.00065 26 8PY -0.00454 0.00000 -0.00319 -0.00054 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 -0.00077 0.00000 0.00000 0.00037 29 9PY 0.00359 0.00000 0.00122 0.00057 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 -0.00148 0.00000 0.00000 -0.00073 32 10PY -0.02051 0.00000 -0.00540 -0.00149 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX -0.35844 0.00000 -0.25203 -0.00028 0.00000 35 11YY -0.35734 0.00000 -0.25104 -0.00025 0.00000 36 11ZZ -0.35787 0.00000 -0.25188 -0.00031 0.00000 37 11XY 0.00000 -0.00002 0.00000 0.00000 -0.00005 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.11317 0.00000 -0.07420 -0.00146 0.00000 41 12YY -0.10847 0.00000 -0.07310 -0.00239 0.00000 42 12ZZ -0.11444 0.00000 -0.07315 -0.00122 0.00000 43 12XY 0.00000 0.00051 0.00000 0.00000 0.00032 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.06852 0.11867 0.09696 -0.00004 -0.00056 47 2S 0.38370 -0.66459 -0.54216 0.00002 0.00357 48 3S -0.35312 0.61163 0.49767 0.00031 -0.00432 49 4S -0.50844 0.88065 0.71859 -0.00019 -0.00386 50 5S -0.11665 0.20204 0.17547 -0.00204 0.00185 51 6S -0.11869 0.20558 0.13618 0.00797 -0.00989 52 7PX 0.00076 -0.00135 -0.00110 -0.00018 -0.26431 53 7PY 0.00047 -0.00076 -0.00063 -0.00010 -0.15244 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00192 0.00343 0.00276 0.00047 0.64857 56 8PY -0.00121 0.00192 0.00159 0.00027 0.37408 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00122 -0.00289 -0.00106 -0.00050 0.01784 59 9PY 0.00148 -0.00122 -0.00061 -0.00029 0.01009 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.00952 0.01502 0.00468 0.00129 -0.00578 62 10PY -0.00402 0.00952 0.00270 0.00074 -0.00292 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.17882 -0.30969 -0.25129 -0.00026 0.00312 65 11YY 0.17907 -0.31018 -0.25178 -0.00027 0.00196 66 11ZZ 0.17893 -0.30992 -0.25188 -0.00031 0.00133 67 11XY -0.00028 0.00047 0.00050 0.00001 0.00111 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.05449 -0.09515 -0.07337 -0.00216 0.00296 71 12YY 0.05633 -0.09680 -0.07392 -0.00169 0.00298 72 12ZZ 0.05722 -0.09911 -0.07315 -0.00122 0.00302 73 12XY -0.00095 0.00216 0.00055 -0.00047 0.00031 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.06852 -0.11867 0.09696 -0.00004 0.00056 77 2S 0.38370 0.66459 -0.54216 0.00002 -0.00357 78 3S -0.35312 -0.61163 0.49767 0.00031 0.00432 79 4S -0.50844 -0.88065 0.71859 -0.00019 0.00386 80 5S -0.11665 -0.20204 0.17547 -0.00204 -0.00185 81 6S -0.11869 -0.20558 0.13618 0.00797 0.00989 82 7PX -0.00076 -0.00135 0.00110 0.00018 -0.26431 83 7PY 0.00047 0.00076 -0.00063 -0.00010 0.15244 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00192 0.00343 -0.00276 -0.00047 0.64857 86 8PY -0.00121 -0.00192 0.00159 0.00027 -0.37408 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00122 -0.00289 0.00106 0.00050 0.01784 89 9PY 0.00148 0.00122 -0.00061 -0.00029 -0.01009 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00952 0.01502 -0.00468 -0.00129 -0.00578 92 10PY -0.00402 -0.00952 0.00270 0.00074 0.00292 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.17882 0.30969 -0.25129 -0.00026 -0.00312 95 11YY 0.17907 0.31018 -0.25178 -0.00027 -0.00196 96 11ZZ 0.17893 0.30992 -0.25188 -0.00031 -0.00133 97 11XY 0.00028 0.00047 -0.00050 -0.00001 0.00111 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.05449 0.09515 -0.07337 -0.00216 -0.00296 101 12YY 0.05633 0.09680 -0.07392 -0.00169 -0.00298 102 12ZZ 0.05722 0.09911 -0.07315 -0.00122 -0.00302 103 12XY 0.00095 0.00216 -0.00055 0.00047 0.00031 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 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 -- -6.55670 -6.55669 -6.54928 -6.54928 -6.54928 1 1 B 1S 0.00000 0.00095 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00256 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00125 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00052 6 3S 0.00000 -0.00281 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00116 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00258 10 4XX -0.00145 0.00264 0.00000 0.00000 0.00000 11 4YY 0.00145 0.00264 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00020 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00017 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00000 16 2 Br 1S 0.00065 0.00046 0.00000 0.00000 0.00000 17 2S -0.00413 -0.00291 0.00000 0.00000 0.00000 18 3S 0.00499 0.00351 0.00000 0.00000 0.00000 19 4S 0.00445 0.00320 0.00000 0.00000 0.00000 20 5S -0.00214 0.00061 0.00000 0.00000 0.00000 21 6S 0.01142 0.00350 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY -0.35232 -0.24915 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 -0.35248 -0.24924 25 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 8PY 0.86454 0.61139 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.86509 0.61172 28 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 9PY 0.02366 0.01615 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.02178 0.01540 31 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 10PY -0.00747 -0.00376 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 -0.00530 -0.00420 34 11XX -0.00164 -0.00116 0.00000 0.00000 0.00000 35 11YY -0.00424 -0.00293 0.00000 0.00000 0.00000 36 11ZZ -0.00153 -0.00115 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00002 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 -0.00156 -0.00113 40 12XX -0.00317 -0.00131 0.00000 0.00000 0.00000 41 12YY -0.00369 -0.00216 0.00000 0.00000 0.00000 42 12ZZ -0.00349 -0.00107 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00005 0.00031 46 3 Br 1S -0.00032 0.00046 0.00000 0.00000 0.00000 47 2S 0.00206 -0.00291 0.00000 0.00000 0.00000 48 3S -0.00250 0.00351 0.00000 0.00000 0.00000 49 4S -0.00223 0.00320 0.00000 0.00000 0.00000 50 5S 0.00107 0.00061 0.00000 0.00000 0.00000 51 6S -0.00571 0.00350 0.00000 0.00000 0.00000 52 7PX -0.15244 0.21577 0.00000 0.00000 0.00000 53 7PY -0.08828 0.12457 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 -0.30526 0.17624 -0.24924 55 8PX 0.37408 -0.52948 0.00000 0.00000 0.00000 56 8PY 0.21662 -0.30569 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.74919 -0.43255 0.61172 58 9PX 0.01009 -0.01399 0.00000 0.00000 0.00000 59 9PY 0.00619 -0.00808 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.01886 -0.01089 0.01540 61 10PX -0.00292 0.00325 0.00000 0.00000 0.00000 62 10PY -0.00242 0.00188 0.00000 0.00000 0.00000 63 10PZ 0.00000 0.00000 -0.00459 0.00265 -0.00420 64 11XX 0.00176 -0.00248 0.00000 0.00000 0.00000 65 11YY 0.00117 -0.00160 0.00000 0.00000 0.00000 66 11ZZ 0.00077 -0.00115 0.00000 0.00000 0.00000 67 11XY 0.00067 -0.00088 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00117 -0.00066 0.00098 69 11YZ 0.00000 0.00000 0.00066 -0.00040 0.00056 70 12XX 0.00199 -0.00195 0.00000 0.00000 0.00000 71 12YY 0.00144 -0.00152 0.00000 0.00000 0.00000 72 12ZZ 0.00174 -0.00107 0.00000 0.00000 0.00000 73 12XY -0.00001 -0.00043 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 -0.00007 -0.00004 -0.00027 75 12YZ 0.00000 0.00000 0.00004 0.00011 -0.00016 76 4 Br 1S -0.00032 0.00046 0.00000 0.00000 0.00000 77 2S 0.00206 -0.00291 0.00000 0.00000 0.00000 78 3S -0.00250 0.00351 0.00000 0.00000 0.00000 79 4S -0.00223 0.00320 0.00000 0.00000 0.00000 80 5S 0.00107 0.00061 0.00000 0.00000 0.00000 81 6S -0.00571 0.00350 0.00000 0.00000 0.00000 82 7PX 0.15244 -0.21577 0.00000 0.00000 0.00000 83 7PY -0.08828 0.12457 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.30526 0.17624 -0.24924 85 8PX -0.37408 0.52948 0.00000 0.00000 0.00000 86 8PY 0.21662 -0.30569 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 -0.74919 -0.43255 0.61172 88 9PX -0.01009 0.01399 0.00000 0.00000 0.00000 89 9PY 0.00619 -0.00808 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 -0.01886 -0.01089 0.01540 91 10PX 0.00292 -0.00325 0.00000 0.00000 0.00000 92 10PY -0.00242 0.00188 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00459 0.00265 -0.00420 94 11XX 0.00176 -0.00248 0.00000 0.00000 0.00000 95 11YY 0.00117 -0.00160 0.00000 0.00000 0.00000 96 11ZZ 0.00077 -0.00115 0.00000 0.00000 0.00000 97 11XY -0.00067 0.00088 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00117 0.00066 -0.00098 99 11YZ 0.00000 0.00000 -0.00066 -0.00040 0.00056 100 12XX 0.00199 -0.00195 0.00000 0.00000 0.00000 101 12YY 0.00144 -0.00152 0.00000 0.00000 0.00000 102 12ZZ 0.00174 -0.00107 0.00000 0.00000 0.00000 103 12XY 0.00001 0.00043 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 -0.00007 0.00004 0.00027 105 12YZ 0.00000 0.00000 -0.00004 0.00011 -0.00016 26 27 28 29 30 (A2')--O (E')--O (E')--O (E')--O (E')--O Eigenvalues -- -6.54676 -6.54675 -6.54675 -2.67328 -2.67328 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 -0.00035 0.00000 -0.00260 4 2PY 0.00000 -0.00035 0.00000 0.00260 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 0.00069 0.00000 0.00972 8 3PY 0.00000 0.00069 0.00000 -0.00972 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00024 0.00000 -0.00196 0.00000 11 4YY 0.00000 0.00024 0.00000 0.00196 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00028 0.00000 0.00226 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 -0.00001 0.00000 -0.00031 0.00000 17 2S 0.00000 -0.00003 0.00000 0.00179 0.00000 18 3S 0.00000 0.00014 0.00000 -0.00177 0.00000 19 4S 0.00000 -0.00008 0.00000 -0.00338 0.00000 20 5S 0.00000 -0.00136 0.00000 -0.00474 0.00000 21 6S 0.00000 0.00329 0.00000 0.02006 0.00000 22 7PX -0.24923 0.00000 -0.35250 0.00000 -0.00001 23 7PY 0.00000 0.00031 0.00000 -0.00087 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.61169 0.00000 0.86516 0.00000 0.00004 26 8PY 0.00000 -0.00078 0.00000 0.00227 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.01564 0.00000 0.02154 0.00000 -0.00005 29 9PY 0.00000 0.00039 0.00000 0.00017 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX -0.00447 0.00000 -0.00509 0.00000 -0.00153 32 10PY 0.00000 -0.00079 0.00000 -0.00632 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.00000 -0.00010 0.00000 -0.31952 0.00000 35 11YY 0.00000 -0.00011 0.00000 0.80752 0.00000 36 11ZZ 0.00000 -0.00005 0.00000 -0.48578 0.00000 37 11XY -0.00118 0.00000 -0.00159 0.00000 0.00202 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00000 -0.00077 0.00000 -0.01126 0.00000 41 12YY 0.00000 -0.00071 0.00000 0.01549 0.00000 42 12ZZ 0.00000 -0.00110 0.00000 -0.01511 0.00000 43 12XY 0.00037 0.00000 -0.00003 0.00000 0.00099 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00015 -0.00027 47 2S 0.00000 0.00001 0.00002 -0.00089 0.00155 48 3S 0.00000 -0.00007 -0.00012 0.00088 -0.00153 49 4S 0.00000 0.00004 0.00007 0.00169 -0.00293 50 5S 0.00000 0.00068 0.00118 0.00237 -0.00410 51 6S 0.00000 -0.00165 -0.00285 -0.01003 0.01737 52 7PX 0.12462 0.15277 -0.08789 -0.00038 0.00065 53 7PY -0.21584 -0.26430 0.15277 -0.00021 0.00038 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.30585 -0.37496 0.21571 0.00100 -0.00169 56 8PY 0.52974 0.64868 -0.37496 0.00054 -0.00100 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00782 -0.00916 0.00568 0.00005 -0.00014 59 9PY 0.01354 0.01625 -0.00916 0.00008 -0.00005 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00224 0.00186 -0.00186 -0.00340 0.00436 62 10PY -0.00387 -0.00402 0.00186 -0.00043 0.00340 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.00089 -0.00098 0.00069 -0.26424 0.45459 65 11YY 0.00089 0.00109 -0.00051 0.02020 -0.03194 66 11ZZ 0.00000 0.00003 0.00005 0.24293 -0.42072 67 11XY 0.00059 0.00069 -0.00039 -0.28093 0.48855 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00028 0.00034 0.00064 -0.00505 0.00725 71 12YY -0.00028 0.00040 0.00064 0.00293 -0.00359 72 12ZZ 0.00000 0.00055 0.00095 0.00755 -0.01308 73 12XY -0.00018 0.00000 -0.00004 -0.00626 0.01183 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00015 0.00027 77 2S 0.00000 0.00001 -0.00002 -0.00089 -0.00155 78 3S 0.00000 -0.00007 0.00012 0.00088 0.00153 79 4S 0.00000 0.00004 -0.00007 0.00169 0.00293 80 5S 0.00000 0.00068 -0.00118 0.00237 0.00410 81 6S 0.00000 -0.00165 0.00285 -0.01003 -0.01737 82 7PX 0.12462 -0.15277 -0.08789 0.00038 0.00065 83 7PY 0.21584 -0.26430 -0.15277 -0.00021 -0.00038 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.30585 0.37496 0.21571 -0.00100 -0.00169 86 8PY -0.52974 0.64868 0.37496 0.00054 0.00100 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00782 0.00916 0.00568 -0.00005 -0.00014 89 9PY -0.01354 0.01625 0.00916 0.00008 0.00005 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00224 -0.00186 -0.00186 0.00340 0.00436 92 10PY 0.00387 -0.00402 -0.00186 -0.00043 -0.00340 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00089 -0.00098 -0.00069 -0.26424 -0.45459 95 11YY -0.00089 0.00109 0.00051 0.02020 0.03194 96 11ZZ 0.00000 0.00003 -0.00005 0.24293 0.42072 97 11XY 0.00059 -0.00069 -0.00039 0.28093 0.48855 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00028 0.00034 -0.00064 -0.00505 -0.00725 101 12YY 0.00028 0.00040 -0.00064 0.00293 0.00359 102 12ZZ 0.00000 0.00055 -0.00095 0.00755 0.01308 103 12XY -0.00018 0.00000 -0.00004 0.00626 0.01183 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (A1')--O (A2")--O (E")--O (E")--O (E')--O Eigenvalues -- -2.67327 -2.67140 -2.67139 -2.67139 -2.66941 1 1 B 1S -0.00238 0.00000 0.00000 0.00000 0.00000 2 2S -0.00066 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00103 5 2PZ 0.00000 -0.00103 0.00000 0.00000 0.00000 6 3S -0.01216 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.01219 9 3PZ 0.00000 0.00419 0.00000 0.00000 0.00000 10 4XX 0.00264 0.00000 0.00000 0.00000 0.00074 11 4YY 0.00264 0.00000 0.00000 0.00000 -0.00074 12 4ZZ 0.00043 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00022 0.00000 15 4YZ 0.00000 0.00000 -0.00022 0.00000 0.00000 16 2 Br 1S -0.00022 0.00000 0.00000 0.00000 -0.00001 17 2S 0.00126 0.00000 0.00000 0.00000 -0.00004 18 3S -0.00123 0.00000 0.00000 0.00000 0.00015 19 4S -0.00229 0.00000 0.00000 0.00000 0.00003 20 5S -0.00137 0.00000 0.00000 0.00000 -0.00333 21 6S 0.00896 0.00000 0.00000 0.00000 0.01235 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY -0.00065 0.00000 0.00000 0.00000 -0.00003 24 7PZ 0.00000 -0.00051 -0.00074 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 8PY 0.00172 0.00000 0.00000 0.00000 0.00011 27 8PZ 0.00000 0.00135 0.00195 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 9PY -0.00051 0.00000 0.00000 0.00000 -0.00036 30 9PZ 0.00000 -0.00018 -0.00058 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 10PY -0.00306 0.00000 0.00000 0.00000 -0.00450 33 10PZ 0.00000 -0.00142 -0.00027 0.00000 0.00000 34 11XX -0.22624 0.00000 0.00000 0.00000 0.00041 35 11YY 0.57112 0.00000 0.00000 0.00000 -0.00226 36 11ZZ -0.34345 0.00000 0.00000 0.00000 0.00150 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00024 0.00000 39 11YZ 0.00000 0.57467 0.81282 0.00000 0.00000 40 12XX -0.00726 0.00000 0.00000 0.00000 -0.00167 41 12YY 0.01183 0.00000 0.00000 0.00000 -0.00020 42 12ZZ -0.00938 0.00000 0.00000 0.00000 -0.00144 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00008 0.00000 45 12YZ 0.00000 0.01332 0.01794 0.00000 0.00000 46 3 Br 1S -0.00022 0.00000 0.00000 0.00000 0.00000 47 2S 0.00126 0.00000 0.00000 0.00000 0.00002 48 3S -0.00123 0.00000 0.00000 0.00000 -0.00007 49 4S -0.00229 0.00000 0.00000 0.00000 -0.00001 50 5S -0.00137 0.00000 0.00000 0.00000 0.00166 51 6S 0.00896 0.00000 0.00000 0.00000 -0.00618 52 7PX 0.00056 0.00000 0.00000 0.00000 -0.00035 53 7PY 0.00033 0.00000 0.00000 0.00000 0.00057 54 7PZ 0.00000 -0.00051 0.00037 0.00064 0.00000 55 8PX -0.00149 0.00000 0.00000 0.00000 0.00093 56 8PY -0.00086 0.00000 0.00000 0.00000 -0.00150 57 8PZ 0.00000 0.00135 -0.00097 -0.00169 0.00000 58 9PX 0.00044 0.00000 0.00000 0.00000 -0.00040 59 9PY 0.00025 0.00000 0.00000 0.00000 0.00032 60 9PZ 0.00000 -0.00018 0.00029 0.00050 0.00000 61 10PX 0.00265 0.00000 0.00000 0.00000 -0.00306 62 10PY 0.00153 0.00000 0.00000 0.00000 0.00080 63 10PZ 0.00000 -0.00142 0.00013 0.00023 0.00000 64 11XX 0.37172 0.00000 0.00000 0.00000 -0.52708 65 11YY -0.02690 0.00000 0.00000 0.00000 0.52800 66 11ZZ -0.34339 0.00000 0.00000 0.00000 -0.00075 67 11XY 0.39861 0.00000 0.00000 0.00000 0.35258 68 11XZ 0.00000 -0.49768 0.35185 0.60967 0.00000 69 11YZ 0.00000 -0.28734 0.20338 0.35186 0.00000 70 12XX 0.00706 0.00000 0.00000 0.00000 -0.01209 71 12YY -0.00249 0.00000 0.00000 0.00000 0.01303 72 12ZZ -0.00937 0.00000 0.00000 0.00000 0.00072 73 12XY 0.00955 0.00000 0.00000 0.00000 0.00788 74 12XZ 0.00000 -0.01154 0.00773 0.01347 0.00000 75 12YZ 0.00000 -0.00666 0.00454 0.00773 0.00000 76 4 Br 1S -0.00022 0.00000 0.00000 0.00000 0.00000 77 2S 0.00126 0.00000 0.00000 0.00000 0.00002 78 3S -0.00123 0.00000 0.00000 0.00000 -0.00007 79 4S -0.00229 0.00000 0.00000 0.00000 -0.00001 80 5S -0.00137 0.00000 0.00000 0.00000 0.00166 81 6S 0.00896 0.00000 0.00000 0.00000 -0.00618 82 7PX -0.00056 0.00000 0.00000 0.00000 0.00035 83 7PY 0.00033 0.00000 0.00000 0.00000 0.00057 84 7PZ 0.00000 -0.00051 0.00037 -0.00064 0.00000 85 8PX 0.00149 0.00000 0.00000 0.00000 -0.00093 86 8PY -0.00086 0.00000 0.00000 0.00000 -0.00150 87 8PZ 0.00000 0.00135 -0.00097 0.00169 0.00000 88 9PX -0.00044 0.00000 0.00000 0.00000 0.00040 89 9PY 0.00025 0.00000 0.00000 0.00000 0.00032 90 9PZ 0.00000 -0.00018 0.00029 -0.00050 0.00000 91 10PX -0.00265 0.00000 0.00000 0.00000 0.00306 92 10PY 0.00153 0.00000 0.00000 0.00000 0.00080 93 10PZ 0.00000 -0.00142 0.00013 -0.00023 0.00000 94 11XX 0.37172 0.00000 0.00000 0.00000 -0.52708 95 11YY -0.02690 0.00000 0.00000 0.00000 0.52800 96 11ZZ -0.34339 0.00000 0.00000 0.00000 -0.00075 97 11XY -0.39861 0.00000 0.00000 0.00000 -0.35258 98 11XZ 0.00000 0.49768 -0.35185 0.60967 0.00000 99 11YZ 0.00000 -0.28734 0.20338 -0.35186 0.00000 100 12XX 0.00706 0.00000 0.00000 0.00000 -0.01209 101 12YY -0.00249 0.00000 0.00000 0.00000 0.01303 102 12ZZ -0.00937 0.00000 0.00000 0.00000 0.00072 103 12XY -0.00955 0.00000 0.00000 0.00000 -0.00788 104 12XZ 0.00000 0.01154 -0.00773 0.01347 0.00000 105 12YZ 0.00000 -0.00666 0.00454 -0.00773 0.00000 36 37 38 39 40 (E')--O (A2')--O (A1")--O (E")--O (E")--O Eigenvalues -- -2.66941 -2.66939 -2.66347 -2.66347 -2.66347 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 -0.00103 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 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.01219 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 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY -0.00085 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 15 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 16 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3S 0.00000 0.00000 0.00000 0.00000 0.00000 19 4S 0.00000 0.00000 0.00000 0.00000 0.00000 20 5S 0.00000 0.00000 0.00000 0.00000 0.00000 21 6S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7PX -0.00078 -0.00053 0.00000 0.00000 0.00000 23 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 8PX 0.00204 0.00137 0.00000 0.00000 0.00000 26 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 28 9PX -0.00055 -0.00011 0.00000 0.00000 0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00013 0.00000 31 10PX -0.00256 -0.00088 0.00000 0.00000 0.00000 32 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 34 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 35 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 36 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 11XY 0.81275 0.57466 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.57486 0.00000 0.81298 39 11YZ 0.00000 0.00000 0.00000 -0.00025 0.00000 40 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 12XY 0.01905 0.01298 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.01219 0.00000 0.01717 45 12YZ 0.00000 0.00000 0.00000 0.00003 0.00000 46 3 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 0.00000 0.00000 0.00000 0.00000 48 3S 0.00013 0.00000 0.00000 0.00000 0.00000 49 4S 0.00002 0.00000 0.00000 0.00000 0.00000 50 5S -0.00288 0.00000 0.00000 0.00000 0.00000 51 6S 0.01070 0.00000 0.00000 0.00000 0.00000 52 7PX -0.00017 0.00026 0.00000 0.00000 0.00000 53 7PY 0.00035 -0.00046 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 8PX 0.00043 -0.00069 0.00000 0.00000 0.00000 56 8PY -0.00093 0.00119 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00001 0.00002 58 9PX 0.00014 0.00006 0.00000 0.00000 0.00000 59 9PY 0.00040 -0.00010 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 -0.00007 -0.00011 61 10PX 0.00273 0.00044 0.00000 0.00000 0.00000 62 10PY 0.00305 -0.00076 0.00000 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00011 0.00019 64 11XX -0.30612 0.43105 0.00000 0.00000 0.00000 65 11YY 0.30451 -0.43105 0.00000 0.00000 0.00000 66 11ZZ 0.00130 0.00000 0.00000 0.00000 0.00000 67 11XY 0.20200 -0.28737 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 -0.28743 -0.35214 0.20306 69 11YZ 0.00000 0.00000 0.49784 0.60967 -0.35214 70 12XX -0.00764 0.00974 0.00000 0.00000 0.00000 71 12YY 0.00602 -0.00974 0.00000 0.00000 0.00000 72 12ZZ -0.00124 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00540 -0.00649 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 -0.00609 -0.00742 0.00431 75 12YZ 0.00000 0.00000 0.01056 0.01288 -0.00742 76 4 Br 1S 0.00001 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00000 0.00000 0.00000 78 3S -0.00013 0.00000 0.00000 0.00000 0.00000 79 4S -0.00002 0.00000 0.00000 0.00000 0.00000 80 5S 0.00288 0.00000 0.00000 0.00000 0.00000 81 6S -0.01070 0.00000 0.00000 0.00000 0.00000 82 7PX -0.00017 0.00026 0.00000 0.00000 0.00000 83 7PY -0.00035 0.00046 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001 85 8PX 0.00043 -0.00069 0.00000 0.00000 0.00000 86 8PY 0.00093 -0.00119 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 88 9PX 0.00014 0.00006 0.00000 0.00000 0.00000 89 9PY -0.00040 0.00010 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 -0.00007 0.00011 91 10PX 0.00273 0.00044 0.00000 0.00000 0.00000 92 10PY -0.00305 0.00076 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00011 -0.00019 94 11XX 0.30612 -0.43105 0.00000 0.00000 0.00000 95 11YY -0.30451 0.43105 0.00000 0.00000 0.00000 96 11ZZ -0.00130 0.00000 0.00000 0.00000 0.00000 97 11XY 0.20200 -0.28737 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 -0.28743 0.35214 0.20306 99 11YZ 0.00000 0.00000 -0.49784 0.60967 0.35214 100 12XX 0.00764 -0.00974 0.00000 0.00000 0.00000 101 12YY -0.00602 0.00974 0.00000 0.00000 0.00000 102 12ZZ 0.00124 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00540 -0.00649 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 -0.00609 0.00742 0.00431 105 12YZ 0.00000 0.00000 -0.01056 0.01288 0.00742 41 42 43 44 45 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -2.66333 -2.66333 -2.66333 -0.83175 -0.78621 1 1 B 1S 0.00000 0.00000 0.00016 0.10017 0.00000 2 2S 0.00000 0.00000 -0.00085 -0.16935 0.00000 3 2PX 0.00000 -0.00042 0.00000 0.00000 0.00000 4 2PY -0.00042 0.00000 0.00000 0.00000 -0.13280 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00671 -0.06943 0.00000 7 3PX 0.00000 0.00042 0.00000 0.00000 0.00000 8 3PY 0.00042 0.00000 0.00000 0.00000 -0.00870 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00028 0.00000 -0.00030 -0.00992 0.01338 11 4YY -0.00028 0.00000 -0.00030 -0.00992 -0.01338 12 4ZZ 0.00000 0.00000 -0.00018 0.00929 0.00000 13 4XY 0.00000 0.00033 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00010 0.00000 0.00007 0.02735 0.04300 17 2S -0.00065 0.00000 -0.00044 -0.17705 -0.27875 18 3S 0.00085 0.00000 0.00049 0.20433 0.32232 19 4S 0.00093 0.00000 0.00073 0.36510 0.57662 20 5S -0.00064 0.00000 0.00135 -0.30658 -0.49199 21 6S 0.00036 0.00000 -0.00493 -0.17023 -0.27663 22 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 7PY 0.00010 0.00000 0.00006 0.01201 0.00955 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 -0.00004 0.00000 0.00000 0.00000 26 8PY -0.00026 0.00000 -0.00015 -0.03649 -0.02906 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00020 0.00000 0.00000 0.00000 29 9PY 0.00016 0.00000 -0.00013 0.06183 0.05077 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 -0.00044 0.00000 0.00000 0.00000 32 10PY -0.00006 0.00000 0.00176 0.02334 0.01084 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.74673 0.00000 0.52798 -0.09807 -0.15149 35 11YY -0.09639 0.00000 -0.06777 -0.08082 -0.13537 36 11ZZ -0.65151 0.00000 -0.46082 -0.09801 -0.14996 37 11XY 0.00000 -0.00043 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.01572 0.00000 0.01227 -0.02394 -0.04224 41 12YY -0.00216 0.00000 -0.00112 -0.05237 -0.06564 42 12ZZ -0.01391 0.00000 -0.00871 -0.02453 -0.04628 43 12XY 0.00000 0.00019 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.00005 -0.00008 0.00007 0.02735 -0.02150 47 2S 0.00033 0.00057 -0.00044 -0.17705 0.13937 48 3S -0.00043 -0.00074 0.00049 0.20433 -0.16116 49 4S -0.00047 -0.00081 0.00073 0.36510 -0.28831 50 5S 0.00032 0.00055 0.00135 -0.30658 0.24599 51 6S -0.00018 -0.00032 -0.00493 -0.17023 0.13831 52 7PX 0.00004 0.00008 -0.00005 -0.01040 0.00523 53 7PY 0.00003 0.00004 -0.00003 -0.00601 0.00050 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00010 -0.00020 0.00013 0.03160 -0.01589 56 8PY -0.00009 -0.00010 0.00008 0.01825 -0.00154 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00002 0.00017 0.00012 -0.05355 0.02713 59 9PY 0.00019 -0.00002 0.00007 -0.03092 0.00378 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00016 -0.00016 -0.00152 -0.02021 0.00863 62 10PY -0.00034 0.00016 -0.00088 -0.01167 -0.00410 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.05747 -0.09890 0.08116 -0.08513 0.06742 65 11YY -0.26771 -0.46431 0.37902 -0.09376 0.07600 66 11ZZ 0.32577 0.56423 -0.46080 -0.09801 0.07498 67 11XY 0.21097 0.36498 -0.29786 0.00862 -0.00251 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00103 -0.00207 0.00223 -0.04526 0.03362 71 12YY -0.00575 -0.00967 0.00892 -0.03105 0.02032 72 12ZZ 0.00696 0.01205 -0.00871 -0.02453 0.02314 73 12XY 0.00439 0.00779 -0.00669 -0.01421 0.00337 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.00005 0.00008 0.00007 0.02735 -0.02150 77 2S 0.00033 -0.00057 -0.00044 -0.17705 0.13937 78 3S -0.00043 0.00074 0.00049 0.20433 -0.16116 79 4S -0.00047 0.00081 0.00073 0.36510 -0.28831 80 5S 0.00032 -0.00055 0.00135 -0.30658 0.24599 81 6S -0.00018 0.00032 -0.00493 -0.17023 0.13831 82 7PX -0.00004 0.00008 0.00005 0.01040 -0.00523 83 7PY 0.00003 -0.00004 -0.00003 -0.00601 0.00050 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00010 -0.00020 -0.00013 -0.03160 0.01589 86 8PY -0.00009 0.00010 0.00008 0.01825 -0.00154 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00002 0.00017 -0.00012 0.05355 -0.02713 89 9PY 0.00019 0.00002 0.00007 -0.03092 0.00378 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.00016 -0.00016 0.00152 0.02021 -0.00863 92 10PY -0.00034 -0.00016 -0.00088 -0.01167 -0.00410 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.05747 0.09890 0.08116 -0.08513 0.06742 95 11YY -0.26771 0.46431 0.37902 -0.09376 0.07600 96 11ZZ 0.32577 -0.56423 -0.46080 -0.09801 0.07498 97 11XY -0.21097 0.36498 0.29786 -0.00862 0.00251 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00103 0.00207 0.00223 -0.04526 0.03362 101 12YY -0.00575 0.00967 0.00892 -0.03105 0.02032 102 12ZZ 0.00696 -0.01205 -0.00871 -0.02453 0.02314 103 12XY -0.00439 0.00779 0.00669 0.01421 -0.00337 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 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 -- -0.78621 -0.50561 -0.42030 -0.42030 -0.37322 1 1 B 1S 0.00000 -0.15343 0.00000 0.00000 0.00000 2 2S 0.00000 0.30518 0.00000 0.00000 0.00000 3 2PX 0.13280 0.00000 0.00000 0.33813 0.00000 4 2PY 0.00000 0.00000 -0.33813 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25156 6 3S 0.00000 0.20430 0.00000 0.00000 0.00000 7 3PX 0.00870 0.00000 0.00000 0.06178 0.00000 8 3PY 0.00000 0.00000 -0.06178 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13697 10 4XX 0.00000 0.01013 0.00639 0.00000 0.00000 11 4YY 0.00000 0.01013 -0.00639 0.00000 0.00000 12 4ZZ 0.00000 -0.00616 0.00000 0.00000 0.00000 13 4XY -0.01545 0.00000 0.00000 -0.00738 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 0.01418 -0.00938 0.00000 0.00000 17 2S 0.00000 -0.09239 0.06150 0.00000 0.00000 18 3S 0.00000 0.10763 -0.07222 0.00000 0.00000 19 4S 0.00000 0.19512 -0.13049 0.00000 0.00000 20 5S 0.00000 -0.14950 0.09279 0.00000 0.00000 21 6S 0.00000 -0.19607 0.16330 0.00000 0.00000 22 7PX 0.00252 0.00000 0.00000 0.03209 0.00000 23 7PY 0.00000 -0.04544 0.07175 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.05388 25 8PX -0.00763 0.00000 0.00000 -0.09859 0.00000 26 8PY 0.00000 0.13924 -0.22035 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 -0.16576 28 9PX 0.01188 0.00000 0.00000 0.17610 0.00000 29 9PY 0.00000 -0.24627 0.39407 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.29823 31 10PX 0.00908 0.00000 0.00000 0.12729 0.00000 32 10PY 0.00000 -0.13687 0.25072 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.22648 34 11XX 0.00000 -0.04001 0.02376 0.00000 0.00000 35 11YY 0.00000 -0.06538 0.05131 0.00000 0.00000 36 11ZZ 0.00000 -0.03983 0.02274 0.00000 0.00000 37 11XY 0.00350 0.00000 0.00000 0.01285 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.01290 40 12XX 0.00000 -0.01855 0.01374 0.00000 0.00000 41 12YY 0.00000 0.02489 -0.02797 0.00000 0.00000 42 12ZZ 0.00000 -0.01782 0.01720 0.00000 0.00000 43 12XY -0.00573 0.00000 0.00000 -0.02768 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 -0.02989 46 3 Br 1S 0.03724 0.01418 0.00469 -0.00813 0.00000 47 2S -0.24140 -0.09239 -0.03075 0.05326 0.00000 48 3S 0.27914 0.10763 0.03611 -0.06255 0.00000 49 4S 0.49937 0.19512 0.06525 -0.11301 0.00000 50 5S -0.42607 -0.14950 -0.04640 0.08036 0.00000 51 6S -0.23957 -0.19607 -0.08165 0.14142 0.00000 52 7PX -0.00653 0.03936 0.04497 -0.04579 0.00000 53 7PY -0.00523 0.02272 -0.00613 -0.04497 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.05388 55 8PX 0.01989 -0.12059 -0.13811 0.14062 0.00000 56 8PY 0.01589 -0.06962 0.01886 0.13811 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 -0.16576 58 9PX -0.03510 0.21328 0.24689 -0.25153 0.00000 59 9PY -0.02713 0.12314 -0.03356 -0.24689 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.29823 61 10PX -0.00586 0.11853 0.16368 -0.15622 0.00000 62 10PY -0.00863 0.06843 -0.03279 -0.16368 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.22648 64 11XX -0.12203 -0.05904 -0.03056 0.03365 0.00000 65 11YY -0.12639 -0.04635 -0.00698 0.03136 0.00000 66 11ZZ -0.12987 -0.03983 -0.01137 0.01969 0.00000 67 11XY 0.00786 -0.01268 -0.00132 0.01514 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.01117 69 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00645 70 12XX -0.04963 0.01403 0.02675 -0.00481 0.00000 71 12YY -0.04380 -0.00769 -0.01964 -0.00751 0.00000 72 12ZZ -0.04008 -0.01782 -0.00860 0.01489 0.00000 73 12XY -0.01157 0.02172 -0.00156 -0.02498 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.02589 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.01495 76 4 Br 1S -0.03724 0.01418 0.00469 0.00813 0.00000 77 2S 0.24140 -0.09239 -0.03075 -0.05326 0.00000 78 3S -0.27914 0.10763 0.03611 0.06255 0.00000 79 4S -0.49937 0.19512 0.06525 0.11301 0.00000 80 5S 0.42607 -0.14950 -0.04640 -0.08036 0.00000 81 6S 0.23957 -0.19607 -0.08165 -0.14142 0.00000 82 7PX -0.00653 -0.03936 -0.04497 -0.04579 0.00000 83 7PY 0.00523 0.02272 -0.00613 0.04497 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.05388 85 8PX 0.01989 0.12059 0.13811 0.14062 0.00000 86 8PY -0.01589 -0.06962 0.01886 -0.13811 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 -0.16576 88 9PX -0.03510 -0.21328 -0.24689 -0.25153 0.00000 89 9PY 0.02713 0.12314 -0.03356 0.24689 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.29823 91 10PX -0.00586 -0.11853 -0.16368 -0.15622 0.00000 92 10PY 0.00863 0.06843 -0.03279 0.16368 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.22648 94 11XX 0.12203 -0.05904 -0.03056 -0.03365 0.00000 95 11YY 0.12639 -0.04635 -0.00698 -0.03136 0.00000 96 11ZZ 0.12987 -0.03983 -0.01137 -0.01969 0.00000 97 11XY 0.00786 0.01268 0.00132 0.01514 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.01117 99 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00645 100 12XX 0.04963 0.01403 0.02675 0.00481 0.00000 101 12YY 0.04380 -0.00769 -0.01964 0.00751 0.00000 102 12ZZ 0.04008 -0.01782 -0.00860 -0.01489 0.00000 103 12XY -0.01157 -0.02172 0.00156 -0.02498 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 -0.02589 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.01495 51 52 53 54 55 (E')--O (E')--O (E")--O (E")--O (A2')--O Eigenvalues -- -0.31821 -0.31821 -0.31372 -0.31372 -0.28747 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 -0.08863 0.00000 0.00000 0.00000 4 2PY -0.08863 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 0.05730 0.00000 0.00000 0.00000 8 3PY 0.05730 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.03004 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03004 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03469 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02732 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02732 0.00000 16 2 Br 1S 0.00086 0.00000 0.00000 0.00000 0.00000 17 2S -0.00620 0.00000 0.00000 0.00000 0.00000 18 3S 0.00831 0.00000 0.00000 0.00000 0.00000 19 4S 0.01171 0.00000 0.00000 0.00000 0.00000 20 5S -0.03403 0.00000 0.00000 0.00000 0.00000 21 6S 0.02042 0.00000 0.00000 0.00000 0.00000 22 7PX 0.00000 0.08093 0.00000 0.00000 0.06695 23 7PY 0.04121 0.00000 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.09085 0.00000 25 8PX 0.00000 -0.24938 0.00000 0.00000 -0.20655 26 8PY -0.12705 0.00000 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 -0.27996 0.00000 28 9PX 0.00000 0.45261 0.00000 0.00000 0.37979 29 9PY 0.23656 0.00000 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.50846 0.00000 31 10PX 0.00000 0.37722 0.00000 0.00000 0.31598 32 10PY 0.19136 0.00000 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.43331 0.00000 34 11XX -0.00948 0.00000 0.00000 0.00000 0.00000 35 11YY 0.00239 0.00000 0.00000 0.00000 0.00000 36 11ZZ -0.00481 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00428 0.00000 0.00000 -0.00085 38 11XZ 0.00000 0.00000 0.00210 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00516 0.00000 40 12XX 0.00143 0.00000 0.00000 0.00000 0.00000 41 12YY -0.03009 0.00000 0.00000 0.00000 0.00000 42 12ZZ -0.01222 0.00000 0.00000 0.00000 0.00000 43 12XY 0.00000 -0.01412 0.00000 0.00000 -0.00246 44 12XZ 0.00000 0.00000 -0.00697 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 -0.02112 0.00000 46 3 Br 1S -0.00043 -0.00075 0.00000 0.00000 0.00000 47 2S 0.00310 0.00537 0.00000 0.00000 0.00000 48 3S -0.00416 -0.00720 0.00000 0.00000 0.00000 49 4S -0.00585 -0.01014 0.00000 0.00000 0.00000 50 5S 0.01702 0.02947 0.00000 0.00000 0.00000 51 6S -0.01021 -0.01769 0.00000 0.00000 0.00000 52 7PX -0.01720 0.05114 0.00000 0.00000 -0.03348 53 7PY 0.07100 -0.01720 0.00000 0.00000 0.05798 54 7PZ 0.00000 0.00000 0.07867 -0.04542 0.00000 55 8PX 0.05297 -0.15763 0.00000 0.00000 0.10328 56 8PY -0.21879 0.05297 0.00000 0.00000 -0.17888 57 8PZ 0.00000 0.00000 -0.24245 0.13998 0.00000 58 9PX -0.09355 0.29057 0.00000 0.00000 -0.18990 59 9PY 0.39860 -0.09355 0.00000 0.00000 0.32891 60 9PZ 0.00000 0.00000 0.44034 -0.25423 0.00000 61 10PX -0.08048 0.23783 0.00000 0.00000 -0.15799 62 10PY 0.33076 -0.08048 0.00000 0.00000 0.27365 63 10PZ 0.00000 0.00000 0.37526 -0.21666 0.00000 64 11XX 0.00307 -0.00110 0.00000 0.00000 -0.00064 65 11YY 0.00048 0.00724 0.00000 0.00000 0.00064 66 11ZZ 0.00241 0.00417 0.00000 0.00000 0.00000 67 11XY -0.00482 -0.00407 0.00000 0.00000 0.00043 68 11XZ 0.00000 0.00000 -0.00335 0.00314 0.00000 69 11YZ 0.00000 0.00000 -0.00314 -0.00028 0.00000 70 12XX 0.00193 0.02453 0.00000 0.00000 -0.00185 71 12YY 0.01239 0.00029 0.00000 0.00000 0.00185 72 12ZZ 0.00611 0.01058 0.00000 0.00000 0.00000 73 12XY 0.01399 0.01012 0.00000 0.00000 0.00123 74 12XZ 0.00000 0.00000 0.01409 -0.01216 0.00000 75 12YZ 0.00000 0.00000 0.01216 -0.00005 0.00000 76 4 Br 1S -0.00043 0.00075 0.00000 0.00000 0.00000 77 2S 0.00310 -0.00537 0.00000 0.00000 0.00000 78 3S -0.00416 0.00720 0.00000 0.00000 0.00000 79 4S -0.00585 0.01014 0.00000 0.00000 0.00000 80 5S 0.01702 -0.02947 0.00000 0.00000 0.00000 81 6S -0.01021 0.01769 0.00000 0.00000 0.00000 82 7PX 0.01720 0.05114 0.00000 0.00000 -0.03348 83 7PY 0.07100 0.01720 0.00000 0.00000 -0.05798 84 7PZ 0.00000 0.00000 -0.07867 -0.04542 0.00000 85 8PX -0.05297 -0.15763 0.00000 0.00000 0.10328 86 8PY -0.21879 -0.05297 0.00000 0.00000 0.17888 87 8PZ 0.00000 0.00000 0.24245 0.13998 0.00000 88 9PX 0.09355 0.29057 0.00000 0.00000 -0.18990 89 9PY 0.39860 0.09355 0.00000 0.00000 -0.32891 90 9PZ 0.00000 0.00000 -0.44034 -0.25423 0.00000 91 10PX 0.08048 0.23783 0.00000 0.00000 -0.15799 92 10PY 0.33076 0.08048 0.00000 0.00000 -0.27365 93 10PZ 0.00000 0.00000 -0.37526 -0.21666 0.00000 94 11XX 0.00307 0.00110 0.00000 0.00000 0.00064 95 11YY 0.00048 -0.00724 0.00000 0.00000 -0.00064 96 11ZZ 0.00241 -0.00417 0.00000 0.00000 0.00000 97 11XY 0.00482 -0.00407 0.00000 0.00000 0.00043 98 11XZ 0.00000 0.00000 -0.00335 -0.00314 0.00000 99 11YZ 0.00000 0.00000 0.00314 -0.00028 0.00000 100 12XX 0.00193 -0.02453 0.00000 0.00000 0.00185 101 12YY 0.01239 -0.00029 0.00000 0.00000 -0.00185 102 12ZZ 0.00611 -0.01058 0.00000 0.00000 0.00000 103 12XY -0.01399 0.01012 0.00000 0.00000 0.00123 104 12XZ 0.00000 0.00000 0.01409 0.01216 0.00000 105 12YZ 0.00000 0.00000 -0.01216 -0.00005 0.00000 56 57 58 59 60 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- -0.07434 0.00953 0.07895 0.07895 0.19481 1 1 B 1S 0.00000 -0.19525 0.00000 0.00000 0.01012 2 2S 0.00000 0.29384 0.00000 0.00000 -0.37773 3 2PX 0.00000 0.00000 0.00000 0.57228 0.00000 4 2PY 0.00000 0.00000 0.57228 0.00000 0.00000 5 2PZ 0.55010 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.62715 0.00000 0.00000 -0.40734 7 3PX 0.00000 0.00000 0.00000 1.22711 0.00000 8 3PY 0.00000 0.00000 1.22711 0.00000 0.00000 9 3PZ 0.54077 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00332 0.02142 0.00000 -0.01491 11 4YY 0.00000 -0.00332 -0.02142 0.00000 -0.01491 12 4ZZ 0.00000 0.02413 0.00000 0.00000 0.02066 13 4XY 0.00000 0.00000 0.00000 0.02473 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 0.01065 0.01356 0.00000 0.01343 17 2S 0.00000 -0.07108 -0.09154 0.00000 -0.11103 18 3S 0.00000 0.08582 0.11225 0.00000 0.17591 19 4S 0.00000 0.15277 0.19581 0.00000 0.17460 20 5S 0.00000 -0.07869 -0.05613 0.00000 -1.35235 21 6S 0.00000 -0.46757 -0.91954 0.00000 2.58371 22 7PX 0.00000 0.00000 0.00000 -0.01670 0.00000 23 7PY 0.00000 0.04234 0.03642 0.00000 0.00055 24 7PZ -0.03551 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.05165 0.00000 26 8PY 0.00000 -0.13136 -0.11305 0.00000 -0.00221 27 8PZ 0.11000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 -0.07934 0.00000 29 9PY 0.00000 0.23446 0.18691 0.00000 0.03503 30 9PZ -0.20325 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 -0.33476 0.00000 32 10PY 0.00000 0.58673 0.88316 0.00000 -0.18858 33 10PZ -0.27867 0.00000 0.00000 0.00000 0.00000 34 11XX 0.00000 -0.01346 -0.02572 0.00000 -0.11148 35 11YY 0.00000 -0.07895 -0.10813 0.00000 -0.04897 36 11ZZ 0.00000 -0.02404 -0.01942 0.00000 -0.09667 37 11XY 0.00000 0.00000 0.00000 0.05005 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.03320 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00000 -0.05375 -0.02960 0.00000 -0.47985 41 12YY 0.00000 0.08734 0.12512 0.00000 -0.70070 42 12ZZ 0.00000 -0.01489 -0.05511 0.00000 -0.53621 43 12XY 0.00000 0.00000 0.00000 -0.13136 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ -0.08184 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.01065 -0.00678 -0.01175 0.01343 47 2S 0.00000 -0.07108 0.04577 0.07928 -0.11103 48 3S 0.00000 0.08582 -0.05612 -0.09721 0.17591 49 4S 0.00000 0.15277 -0.09791 -0.16958 0.17460 50 5S 0.00000 -0.07869 0.02807 0.04861 -1.35235 51 6S 0.00000 -0.46757 0.45977 0.79635 2.58371 52 7PX 0.00000 -0.03666 0.02300 0.02314 -0.00047 53 7PY 0.00000 -0.02117 -0.00342 0.02300 -0.00027 54 7PZ -0.03551 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.11376 -0.07131 -0.07187 0.00192 56 8PY 0.00000 0.06568 0.01047 -0.07131 0.00111 57 8PZ 0.11000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 -0.20305 0.11529 0.12035 -0.03034 59 9PY 0.00000 -0.11723 -0.01278 0.11529 -0.01752 60 9PZ -0.20325 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00000 -0.50812 0.52738 0.57868 0.16331 62 10PY 0.00000 -0.29336 -0.03028 0.52738 0.09429 63 10PZ -0.27867 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00000 -0.06257 0.07627 0.05703 -0.06460 65 11YY 0.00000 -0.02983 -0.00935 0.05889 -0.09585 66 11ZZ 0.00000 -0.02404 0.00971 0.01682 -0.09667 67 11XY 0.00000 -0.03275 -0.00107 0.04820 0.03126 68 11XZ -0.02875 0.00000 0.00000 0.00000 0.00000 69 11YZ -0.01660 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.05207 -0.12854 -0.02560 -0.64549 71 12YY 0.00000 -0.01848 0.08078 -0.05712 -0.53507 72 12ZZ 0.00000 -0.01489 0.02756 0.04773 -0.53621 73 12XY 0.00000 0.07055 0.01820 -0.09983 -0.11043 74 12XZ 0.07088 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.04092 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.01065 -0.00678 0.01175 0.01343 77 2S 0.00000 -0.07108 0.04577 -0.07928 -0.11103 78 3S 0.00000 0.08582 -0.05612 0.09721 0.17591 79 4S 0.00000 0.15277 -0.09791 0.16958 0.17460 80 5S 0.00000 -0.07869 0.02807 -0.04861 -1.35235 81 6S 0.00000 -0.46757 0.45977 -0.79635 2.58371 82 7PX 0.00000 0.03666 -0.02300 0.02314 0.00047 83 7PY 0.00000 -0.02117 -0.00342 -0.02300 -0.00027 84 7PZ -0.03551 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 -0.11376 0.07131 -0.07187 -0.00192 86 8PY 0.00000 0.06568 0.01047 0.07131 0.00111 87 8PZ 0.11000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.20305 -0.11529 0.12035 0.03034 89 9PY 0.00000 -0.11723 -0.01278 -0.11529 -0.01752 90 9PZ -0.20325 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00000 0.50812 -0.52738 0.57868 -0.16331 92 10PY 0.00000 -0.29336 -0.03028 -0.52738 0.09429 93 10PZ -0.27867 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00000 -0.06257 0.07627 -0.05703 -0.06460 95 11YY 0.00000 -0.02983 -0.00935 -0.05889 -0.09585 96 11ZZ 0.00000 -0.02404 0.00971 -0.01682 -0.09667 97 11XY 0.00000 0.03275 0.00107 0.04820 -0.03126 98 11XZ 0.02875 0.00000 0.00000 0.00000 0.00000 99 11YZ -0.01660 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.05207 -0.12854 0.02560 -0.64549 101 12YY 0.00000 -0.01848 0.08078 0.05712 -0.53507 102 12ZZ 0.00000 -0.01489 0.02756 -0.04773 -0.53621 103 12XY 0.00000 -0.07055 -0.01820 -0.09983 0.11043 104 12XZ -0.07088 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.04092 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (E')--V (E')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.25904 0.25904 0.34592 0.34592 0.38362 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.04192 2 2S 0.00000 0.00000 0.00000 0.00000 -0.75520 3 2PX 0.00000 0.38383 0.00000 -0.31197 0.00000 4 2PY -0.38383 0.00000 0.31197 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 2.35787 7 3PX 0.00000 -0.43129 0.00000 1.02270 0.00000 8 3PY 0.43129 0.00000 -1.02270 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00046 0.00000 -0.08926 0.00000 -0.03788 11 4YY 0.00046 0.00000 0.08926 0.00000 -0.03788 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.05492 13 4XY 0.00000 0.00053 0.00000 0.10307 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.01372 0.00000 0.01222 0.00000 -0.00211 17 2S -0.11681 0.00000 -0.10152 0.00000 0.01613 18 3S 0.19177 0.00000 0.16215 0.00000 -0.02452 19 4S 0.17087 0.00000 0.15912 0.00000 -0.02528 20 5S -1.57436 0.00000 -1.34458 0.00000 0.51264 21 6S 2.87411 0.00000 2.92976 0.00000 -1.35809 22 7PX 0.00000 0.02176 0.00000 0.00054 0.00000 23 7PY -0.01489 0.00000 -0.04327 0.00000 -0.00065 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 -0.06883 0.00000 -0.00233 0.00000 26 8PY 0.04605 0.00000 0.13888 0.00000 0.00197 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.17678 0.00000 0.03911 0.00000 29 9PY -0.06387 0.00000 -0.46189 0.00000 -0.00798 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.03500 0.00000 -0.27046 0.00000 32 10PY -0.08615 0.00000 0.13336 0.00000 0.42406 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX -0.12817 0.00000 -0.03219 0.00000 0.08632 35 11YY -0.01439 0.00000 -0.12280 0.00000 0.04561 36 11ZZ -0.13689 0.00000 -0.08059 0.00000 -0.09884 37 11XY 0.00000 -0.04037 0.00000 0.09630 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.55470 0.00000 -0.75923 0.00000 -0.14303 41 12YY -1.01359 0.00000 -0.35111 0.00000 -0.03549 42 12ZZ -0.51967 0.00000 -0.53658 0.00000 0.70517 43 12XY 0.00000 0.14916 0.00000 -0.38546 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.00686 0.01188 -0.00611 0.01059 -0.00211 47 2S 0.05841 -0.10116 0.05076 -0.08792 0.01613 48 3S -0.09588 0.16608 -0.08107 0.14042 -0.02452 49 4S -0.08543 0.14798 -0.07956 0.13781 -0.02528 50 5S 0.78718 -1.36343 0.67229 -1.16444 0.51264 51 6S -1.43705 2.48905 -1.46488 2.53724 -1.35809 52 7PX 0.00298 0.01661 -0.01850 0.03259 0.00057 53 7PY -0.02005 -0.00298 -0.01122 0.01850 0.00033 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00987 -0.05174 0.05913 -0.10474 -0.00171 56 8PY 0.06314 0.00987 0.03647 -0.05913 -0.00099 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.04889 0.09210 -0.18307 0.35620 0.00691 59 9PY -0.14856 -0.04889 -0.14480 0.18307 0.00399 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.02215 0.07336 -0.05937 -0.16763 -0.36725 62 10PY -0.04779 0.02215 0.23618 0.05937 -0.21203 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.04764 -0.02196 -0.01248 -0.12285 0.05579 65 11YY 0.02364 -0.10151 0.08997 -0.01138 0.07614 66 11ZZ 0.06845 -0.11855 0.04029 -0.06979 -0.09884 67 11XY -0.04593 0.03918 0.06435 -0.01516 -0.02036 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.35255 -0.83438 0.47693 -0.24788 -0.06237 71 12YY 0.43159 -0.52380 0.07824 -0.71370 -0.11615 72 12ZZ 0.25983 -0.45005 0.26829 -0.46469 0.70517 73 12XY 0.17931 -0.16142 -0.26894 0.08036 0.05377 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.00686 -0.01188 -0.00611 -0.01059 -0.00211 77 2S 0.05841 0.10116 0.05076 0.08792 0.01613 78 3S -0.09588 -0.16608 -0.08107 -0.14042 -0.02452 79 4S -0.08543 -0.14798 -0.07956 -0.13781 -0.02528 80 5S 0.78718 1.36343 0.67229 1.16444 0.51264 81 6S -1.43705 -2.48905 -1.46488 -2.53724 -1.35809 82 7PX -0.00298 0.01661 0.01850 0.03259 -0.00057 83 7PY -0.02005 0.00298 -0.01122 -0.01850 0.00033 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00987 -0.05174 -0.05913 -0.10474 0.00171 86 8PY 0.06314 -0.00987 0.03647 0.05913 -0.00099 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.04889 0.09210 0.18307 0.35620 -0.00691 89 9PY -0.14856 0.04889 -0.14480 -0.18307 0.00399 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.02215 0.07336 0.05937 -0.16763 0.36725 92 10PY -0.04779 -0.02215 0.23618 -0.05937 -0.21203 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.04764 0.02196 -0.01248 0.12285 0.05579 95 11YY 0.02364 0.10151 0.08997 0.01138 0.07614 96 11ZZ 0.06845 0.11855 0.04029 0.06979 -0.09884 97 11XY 0.04593 0.03918 -0.06435 -0.01516 0.02036 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.35255 0.83438 0.47693 0.24788 -0.06237 101 12YY 0.43159 0.52380 0.07824 0.71370 -0.11615 102 12ZZ 0.25983 0.45005 0.26829 0.46469 0.70517 103 12XY -0.17931 -0.16142 0.26894 0.08036 -0.05377 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 (E")--V (E")--V (A2")--V (E")--V (E")--V Eigenvalues -- 0.39618 0.39618 0.40472 0.43402 0.43402 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 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.97668 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 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.02564 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.14713 0.00000 0.00000 -0.02392 15 4YZ -0.14713 0.00000 0.00000 -0.02392 0.00000 16 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3S 0.00000 0.00000 0.00000 0.00000 0.00000 19 4S 0.00000 0.00000 0.00000 0.00000 0.00000 20 5S 0.00000 0.00000 0.00000 0.00000 0.00000 21 6S 0.00000 0.00000 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 7PZ -0.00175 0.00000 -0.04057 -0.04579 0.00000 25 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 8PZ 0.00610 0.00000 0.13002 0.14733 0.00000 28 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 9PZ -0.04029 0.00000 -0.40477 -0.48868 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 10PZ 0.08883 0.00000 0.16734 0.46814 0.00000 34 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 35 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 36 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.08205 0.00000 0.00000 -0.14129 39 11YZ -0.15061 0.00000 0.00891 -0.07083 0.00000 40 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 -0.38028 0.00000 0.00000 0.65581 45 12YZ 0.68693 0.00000 0.00004 0.32465 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 0.00000 0.00000 0.00000 51 6S 0.00000 0.00000 0.00000 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00088 0.00152 -0.04057 0.02290 0.03966 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ -0.00305 -0.00528 0.13002 -0.07367 -0.12759 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.02014 0.03489 -0.40477 0.24434 0.42321 61 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10PZ -0.04441 -0.07693 0.16734 -0.23407 -0.40542 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ -0.10074 -0.09244 -0.00772 0.03051 -0.08844 69 11YZ 0.02389 -0.10074 -0.00446 -0.12368 0.03051 70 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.46212 0.42013 -0.00004 -0.14340 0.40744 75 12YZ -0.11348 0.46212 -0.00002 0.57302 -0.14340 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 0.00000 0.00000 0.00000 81 6S 0.00000 0.00000 0.00000 0.00000 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00088 -0.00152 -0.04057 0.02290 -0.03966 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ -0.00305 0.00528 0.13002 -0.07367 0.12759 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.02014 -0.03489 -0.40477 0.24434 -0.42321 91 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ -0.04441 0.07693 0.16734 -0.23407 0.40542 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.10074 -0.09244 0.00772 -0.03051 -0.08844 99 11YZ 0.02389 0.10074 -0.00446 -0.12368 -0.03051 100 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ -0.46212 0.42013 0.00004 0.14340 0.40744 105 12YZ -0.11348 -0.46212 -0.00002 0.57302 0.14340 71 72 73 74 75 (A1')--V (E')--V (E')--V (A2')--V (A1")--V Eigenvalues -- 0.43670 0.43746 0.43746 0.44740 0.46690 1 1 B 1S 0.06570 0.00000 0.00000 0.00000 0.00000 2 2S 0.08354 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.06990 0.00000 0.00000 4 2PY 0.00000 -0.06990 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.37476 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.62329 0.00000 0.00000 8 3PY 0.00000 0.62329 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.11186 0.01210 0.00000 0.00000 0.00000 11 4YY 0.11186 -0.01210 0.00000 0.00000 0.00000 12 4ZZ -0.09320 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01397 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00108 -0.00034 0.00000 0.00000 0.00000 17 2S -0.01807 0.00166 0.00000 0.00000 0.00000 18 3S 0.04342 -0.00071 0.00000 0.00000 0.00000 19 4S 0.00422 -0.00618 0.00000 0.00000 0.00000 20 5S -0.20293 0.09606 0.00000 0.00000 0.00000 21 6S 0.45707 -0.42296 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 -0.06238 -0.04218 0.00000 23 7PY -0.06817 0.00143 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.20052 0.13587 0.00000 26 8PY 0.21889 -0.00489 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 -0.66150 -0.45832 0.00000 29 9PY -0.72204 0.02868 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.71432 0.46790 0.00000 32 10PY 0.75010 0.15341 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.00457 0.11469 0.00000 0.00000 0.00000 35 11YY -0.04241 0.01121 0.00000 0.00000 0.00000 36 11ZZ -0.03014 -0.12528 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 -0.01337 -0.10133 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 -0.12690 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.25897 -0.50420 0.00000 0.00000 0.00000 41 12YY -0.09271 -0.04981 0.00000 0.00000 0.00000 42 12ZZ -0.10319 0.60520 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.02803 0.46126 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.59177 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00108 0.00017 -0.00029 0.00000 0.00000 47 2S -0.01807 -0.00083 0.00144 0.00000 0.00000 48 3S 0.04342 0.00036 -0.00062 0.00000 0.00000 49 4S 0.00422 0.00309 -0.00535 0.00000 0.00000 50 5S -0.20293 -0.04803 0.08319 0.00000 0.00000 51 6S 0.45707 0.21148 -0.36629 0.00000 0.00000 52 7PX 0.05903 -0.02639 -0.01667 0.02109 0.00000 53 7PY 0.03408 0.04714 0.02639 -0.03653 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.18956 0.08471 0.05379 -0.06794 0.00000 56 8PY -0.10944 -0.15161 -0.08471 0.11767 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.62531 -0.27402 -0.18688 0.22916 0.00000 59 9PY 0.36102 0.50329 0.27402 -0.39692 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.64960 0.37574 0.06352 -0.23395 0.00000 62 10PY -0.37505 -0.49738 -0.37574 0.40521 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.03066 -0.00986 0.03713 -0.07599 0.00000 65 11YY -0.00717 -0.05309 0.07191 0.07599 0.00000 66 11ZZ -0.03014 0.06264 -0.10850 0.00000 0.00000 67 11XY -0.02349 0.02008 -0.04815 0.05066 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.06345 69 11YZ 0.00000 0.00000 0.00000 0.00000 -0.10990 70 12XX -0.13427 0.06350 -0.15203 0.34594 0.00000 71 12YY -0.21740 0.21351 -0.32776 -0.34594 0.00000 72 12ZZ -0.10319 -0.30260 0.52412 0.00000 0.00000 73 12XY 0.08313 -0.10146 0.20376 -0.23063 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 -0.29588 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.51249 76 4 Br 1S 0.00108 0.00017 0.00029 0.00000 0.00000 77 2S -0.01807 -0.00083 -0.00144 0.00000 0.00000 78 3S 0.04342 0.00036 0.00062 0.00000 0.00000 79 4S 0.00422 0.00309 0.00535 0.00000 0.00000 80 5S -0.20293 -0.04803 -0.08319 0.00000 0.00000 81 6S 0.45707 0.21148 0.36629 0.00000 0.00000 82 7PX -0.05903 0.02639 -0.01667 0.02109 0.00000 83 7PY 0.03408 0.04714 -0.02639 0.03653 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.18956 -0.08471 0.05379 -0.06794 0.00000 86 8PY -0.10944 -0.15161 0.08471 -0.11767 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.62531 0.27402 -0.18688 0.22916 0.00000 89 9PY 0.36102 0.50329 -0.27402 0.39692 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.64960 -0.37574 0.06352 -0.23395 0.00000 92 10PY -0.37505 -0.49738 0.37574 -0.40521 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.03066 -0.00986 -0.03713 0.07599 0.00000 95 11YY -0.00717 -0.05309 -0.07191 -0.07599 0.00000 96 11ZZ -0.03014 0.06264 0.10850 0.00000 0.00000 97 11XY 0.02349 -0.02008 -0.04815 0.05066 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.06345 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.10990 100 12XX -0.13427 0.06350 0.15203 -0.34594 0.00000 101 12YY -0.21740 0.21351 0.32776 0.34594 0.00000 102 12ZZ -0.10319 -0.30260 -0.52412 0.00000 0.00000 103 12XY -0.08313 0.10146 0.20376 -0.23063 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 -0.29588 105 12YZ 0.00000 0.00000 0.00000 0.00000 -0.51249 76 77 78 79 80 (A2")--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.47586 0.48062 0.48062 0.53586 0.53586 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 -0.25924 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.25924 0.00000 0.00000 5 2PZ -0.60608 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.35422 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.35422 0.00000 0.00000 9 3PZ 0.68641 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.04076 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.04076 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.04706 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.01689 15 4YZ 0.00000 0.00000 0.00000 -0.01689 0.00000 16 2 Br 1S 0.00000 0.00000 0.00178 0.00000 0.00000 17 2S 0.00000 0.00000 -0.01016 0.00000 0.00000 18 3S 0.00000 0.00000 0.00933 0.00000 0.00000 19 4S 0.00000 0.00000 0.02664 0.00000 0.00000 20 5S 0.00000 0.00000 -0.48486 0.00000 0.00000 21 6S 0.00000 0.00000 1.46790 0.00000 0.00000 22 7PX 0.00000 0.06759 0.00000 0.00000 0.00000 23 7PY 0.00000 0.00000 0.05527 0.00000 0.00000 24 7PZ 0.05151 0.00000 0.00000 0.09135 0.00000 25 8PX 0.00000 -0.21734 0.00000 0.00000 0.00000 26 8PY 0.00000 0.00000 -0.17777 0.00000 0.00000 27 8PZ -0.16578 0.00000 0.00000 -0.29439 0.00000 28 9PX 0.00000 0.71795 0.00000 0.00000 0.00000 29 9PY 0.00000 0.00000 0.59480 0.00000 0.00000 30 9PZ 0.55326 0.00000 0.00000 0.98918 0.00000 31 10PX 0.00000 -0.85455 0.00000 0.00000 0.00000 32 10PY 0.00000 0.00000 -1.07778 0.00000 0.00000 33 10PZ -0.63322 0.00000 0.00000 -0.97295 0.00000 34 11XX 0.00000 0.00000 0.08244 0.00000 0.00000 35 11YY 0.00000 0.00000 -0.01229 0.00000 0.00000 36 11ZZ 0.00000 0.00000 -0.08032 0.00000 0.00000 37 11XY 0.00000 0.01965 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.07022 39 11YZ 0.07161 0.00000 0.00000 -0.04834 0.00000 40 12XX 0.00000 0.00000 -0.56154 0.00000 0.00000 41 12YY 0.00000 0.00000 -0.04169 0.00000 0.00000 42 12ZZ 0.00000 0.00000 0.20078 0.00000 0.00000 43 12XY 0.00000 -0.04175 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 -0.33301 45 12YZ -0.30906 0.00000 0.00000 0.23029 0.00000 46 3 Br 1S 0.00000 0.00154 -0.00089 0.00000 0.00000 47 2S 0.00000 -0.00880 0.00508 0.00000 0.00000 48 3S 0.00000 0.00808 -0.00467 0.00000 0.00000 49 4S 0.00000 0.02307 -0.01332 0.00000 0.00000 50 5S 0.00000 -0.41990 0.24243 0.00000 0.00000 51 6S 0.00000 1.27124 -0.73395 0.00000 0.00000 52 7PX 0.00000 -0.02456 0.05320 0.00000 0.00000 53 7PY 0.00000 -0.05320 -0.03687 0.00000 0.00000 54 7PZ 0.05151 0.00000 0.00000 -0.04568 0.07911 55 8PX 0.00000 0.07899 -0.17109 0.00000 0.00000 56 8PY 0.00000 0.17109 0.11857 0.00000 0.00000 57 8PZ -0.16578 0.00000 0.00000 0.14719 -0.25495 58 9PX 0.00000 -0.26661 0.56844 0.00000 0.00000 59 9PY 0.00000 -0.56844 -0.38976 0.00000 0.00000 60 9PZ 0.55326 0.00000 0.00000 -0.49459 0.85666 61 10PX 0.00000 0.59470 -0.83673 0.00000 0.00000 62 10PY 0.00000 0.83673 0.37147 0.00000 0.00000 63 10PZ -0.63322 0.00000 0.00000 0.48647 -0.84260 64 11XX 0.00000 0.00250 -0.01846 0.00000 0.00000 65 11YY 0.00000 0.05826 -0.01662 0.00000 0.00000 66 11ZZ 0.00000 -0.06956 0.04016 0.00000 0.00000 67 11XY 0.00000 -0.03611 0.03219 0.00000 0.00000 68 11XZ -0.06202 0.00000 0.00000 0.00948 0.05381 69 11YZ -0.03581 0.00000 0.00000 -0.06475 -0.00948 70 12XX 0.00000 -0.13300 0.11294 0.00000 0.00000 71 12YY 0.00000 -0.38942 0.18867 0.00000 0.00000 72 12ZZ 0.00000 0.17388 -0.10039 0.00000 0.00000 73 12XY 0.00000 0.21467 -0.14804 0.00000 0.00000 74 12XZ 0.26765 0.00000 0.00000 -0.04448 -0.25597 75 12YZ 0.15453 0.00000 0.00000 0.30733 0.04448 76 4 Br 1S 0.00000 -0.00154 -0.00089 0.00000 0.00000 77 2S 0.00000 0.00880 0.00508 0.00000 0.00000 78 3S 0.00000 -0.00808 -0.00467 0.00000 0.00000 79 4S 0.00000 -0.02307 -0.01332 0.00000 0.00000 80 5S 0.00000 0.41990 0.24243 0.00000 0.00000 81 6S 0.00000 -1.27124 -0.73395 0.00000 0.00000 82 7PX 0.00000 -0.02456 -0.05320 0.00000 0.00000 83 7PY 0.00000 0.05320 -0.03687 0.00000 0.00000 84 7PZ 0.05151 0.00000 0.00000 -0.04568 -0.07911 85 8PX 0.00000 0.07899 0.17109 0.00000 0.00000 86 8PY 0.00000 -0.17109 0.11857 0.00000 0.00000 87 8PZ -0.16578 0.00000 0.00000 0.14719 0.25495 88 9PX 0.00000 -0.26661 -0.56844 0.00000 0.00000 89 9PY 0.00000 0.56844 -0.38976 0.00000 0.00000 90 9PZ 0.55326 0.00000 0.00000 -0.49459 -0.85666 91 10PX 0.00000 0.59470 0.83673 0.00000 0.00000 92 10PY 0.00000 -0.83673 0.37147 0.00000 0.00000 93 10PZ -0.63322 0.00000 0.00000 0.48647 0.84260 94 11XX 0.00000 -0.00250 -0.01846 0.00000 0.00000 95 11YY 0.00000 -0.05826 -0.01662 0.00000 0.00000 96 11ZZ 0.00000 0.06956 0.04016 0.00000 0.00000 97 11XY 0.00000 -0.03611 -0.03219 0.00000 0.00000 98 11XZ 0.06202 0.00000 0.00000 -0.00948 0.05381 99 11YZ -0.03581 0.00000 0.00000 -0.06475 0.00948 100 12XX 0.00000 0.13300 0.11294 0.00000 0.00000 101 12YY 0.00000 0.38942 0.18867 0.00000 0.00000 102 12ZZ 0.00000 -0.17388 -0.10039 0.00000 0.00000 103 12XY 0.00000 0.21467 0.14804 0.00000 0.00000 104 12XZ -0.26765 0.00000 0.00000 0.04448 -0.25597 105 12YZ 0.15453 0.00000 0.00000 0.30733 -0.04448 81 82 83 84 85 (E')--V (E')--V (A1')--V (A2')--V (A2")--V Eigenvalues -- 0.59844 0.59844 0.69015 0.69186 0.72537 1 1 B 1S 0.00000 0.00000 -0.09208 0.00000 0.00000 2 2S 0.00000 0.00000 -1.96975 0.00000 0.00000 3 2PX 0.00000 -0.79800 0.00000 0.00000 0.00000 4 2PY 0.79800 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.26777 6 3S 0.00000 0.00000 5.92497 0.00000 0.00000 7 3PX 0.00000 2.28058 0.00000 0.00000 0.00000 8 3PY -2.28058 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.56027 10 4XX 0.09409 0.00000 -0.05131 0.00000 0.00000 11 4YY -0.09409 0.00000 -0.05131 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.05019 0.00000 0.00000 13 4XY 0.00000 -0.10865 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.01003 0.00000 -0.00652 0.00000 0.00000 17 2S -0.07305 0.00000 0.04594 0.00000 0.00000 18 3S 0.10112 0.00000 -0.06192 0.00000 0.00000 19 4S 0.14228 0.00000 -0.09104 0.00000 0.00000 20 5S -1.55487 0.00000 1.29253 0.00000 0.00000 21 6S 3.79939 0.00000 -3.30049 0.00000 0.00000 22 7PX 0.00000 -0.03689 0.00000 -0.05750 0.00000 23 7PY 0.05777 0.00000 -0.02004 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.02954 25 8PX 0.00000 0.11915 0.00000 0.18646 0.00000 26 8PY -0.18674 0.00000 0.06473 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09638 28 9PX 0.00000 -0.40059 0.00000 -0.67148 0.00000 29 9PY 0.65739 0.00000 -0.23701 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.38541 31 10PX 0.00000 0.07745 0.00000 0.78242 0.00000 32 10PY -1.51838 0.00000 1.29898 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 -0.78528 34 11XX -0.11689 0.00000 -0.03147 0.00000 0.00000 35 11YY 0.00602 0.00000 0.04085 0.00000 0.00000 36 11ZZ -0.02797 0.00000 0.07236 0.00000 0.00000 37 11XY 0.00000 0.03111 0.00000 0.08510 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 -0.11143 40 12XX -0.19308 0.00000 0.74447 0.00000 0.00000 41 12YY -0.70135 0.00000 0.20151 0.00000 0.00000 42 12ZZ -0.62645 0.00000 0.22726 0.00000 0.00000 43 12XY 0.00000 -0.06608 0.00000 -0.42007 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.63097 46 3 Br 1S -0.00502 0.00869 -0.00652 0.00000 0.00000 47 2S 0.03653 -0.06326 0.04594 0.00000 0.00000 48 3S -0.05056 0.08757 -0.06192 0.00000 0.00000 49 4S -0.07114 0.12322 -0.09104 0.00000 0.00000 50 5S 0.77744 -1.34656 1.29253 0.00000 0.00000 51 6S -1.89970 3.29037 -3.30049 0.00000 0.00000 52 7PX 0.00904 -0.05255 0.01735 0.02875 0.00000 53 7PY 0.04211 -0.00904 0.01002 -0.04980 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.02954 55 8PX -0.02926 0.16984 -0.05606 -0.09323 0.00000 56 8PY -0.13605 0.02926 -0.03237 0.16148 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09638 58 9PX 0.11119 -0.59319 0.20526 0.33574 0.00000 59 9PY 0.46479 -0.11119 0.11851 -0.58152 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.38541 61 10PX -0.62394 1.15815 -1.12495 -0.39121 0.00000 62 10PY -0.43769 0.62394 -0.64949 0.67759 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 -0.78528 64 11XX -0.00785 -0.03307 0.02277 0.06382 0.00000 65 11YY 0.06329 -0.06295 -0.01339 -0.06382 0.00000 66 11ZZ 0.01399 -0.02423 0.07236 0.00000 0.00000 67 11XY -0.01725 0.06100 0.03616 -0.04255 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.09650 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.05571 70 12XX 0.33006 -0.47257 0.33725 -0.31505 0.00000 71 12YY 0.11715 -0.30203 0.60873 0.31505 0.00000 72 12ZZ 0.31322 -0.54252 0.22726 0.00000 0.00000 73 12XY 0.09846 -0.23661 -0.27148 0.21004 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 -0.54644 75 12YZ 0.00000 0.00000 0.00000 0.00000 -0.31549 76 4 Br 1S -0.00502 -0.00869 -0.00652 0.00000 0.00000 77 2S 0.03653 0.06326 0.04594 0.00000 0.00000 78 3S -0.05056 -0.08757 -0.06192 0.00000 0.00000 79 4S -0.07114 -0.12322 -0.09104 0.00000 0.00000 80 5S 0.77744 1.34656 1.29253 0.00000 0.00000 81 6S -1.89970 -3.29037 -3.30049 0.00000 0.00000 82 7PX -0.00904 -0.05255 -0.01735 0.02875 0.00000 83 7PY 0.04211 0.00904 0.01002 0.04980 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.02954 85 8PX 0.02926 0.16984 0.05606 -0.09323 0.00000 86 8PY -0.13605 -0.02926 -0.03237 -0.16148 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09638 88 9PX -0.11119 -0.59319 -0.20526 0.33574 0.00000 89 9PY 0.46479 0.11119 0.11851 0.58152 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.38541 91 10PX 0.62394 1.15815 1.12495 -0.39121 0.00000 92 10PY -0.43769 -0.62394 -0.64949 -0.67759 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 -0.78528 94 11XX -0.00785 0.03307 0.02277 -0.06382 0.00000 95 11YY 0.06329 0.06295 -0.01339 0.06382 0.00000 96 11ZZ 0.01399 0.02423 0.07236 0.00000 0.00000 97 11XY 0.01725 0.06100 -0.03616 -0.04255 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 -0.09650 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.05571 100 12XX 0.33006 0.47257 0.33725 0.31505 0.00000 101 12YY 0.11715 0.30203 0.60873 -0.31505 0.00000 102 12ZZ 0.31322 0.54252 0.22726 0.00000 0.00000 103 12XY -0.09846 -0.23661 0.27148 0.21004 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.54644 105 12YZ 0.00000 0.00000 0.00000 0.00000 -0.31549 86 87 88 89 90 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.82224 0.85000 0.85000 0.98517 0.98517 1 1 B 1S 0.06578 0.00000 0.00000 0.00000 0.00000 2 2S -0.93293 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.80711 0.00000 0.49089 4 2PY 0.00000 -0.80711 0.00000 -0.49089 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.37870 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 3.56812 0.00000 4.21209 8 3PY 0.00000 3.56812 0.00000 -4.21209 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08971 -0.02377 0.00000 -0.02194 0.00000 11 4YY -0.08971 0.02377 0.00000 0.02194 0.00000 12 4ZZ -0.14069 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02745 0.00000 0.02533 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S -0.00011 0.00372 0.00000 0.00762 0.00000 17 2S -0.00220 -0.02223 0.00000 -0.06123 0.00000 18 3S 0.00846 0.02145 0.00000 0.09674 0.00000 19 4S -0.00505 0.06173 0.00000 0.10019 0.00000 20 5S -0.63914 0.48734 0.00000 -2.74153 0.00000 21 6S 1.57030 -2.63855 0.00000 7.26320 0.00000 22 7PX 0.00000 0.00000 0.01372 0.00000 -0.01511 23 7PY 0.00666 0.03971 0.00000 0.01985 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 -0.04562 0.00000 0.04838 26 8PY -0.02299 -0.12992 0.00000 -0.06703 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 0.23919 0.00000 -0.11047 29 9PY 0.18533 0.51184 0.00000 0.42640 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 -1.00390 0.00000 -0.65102 32 10PY -0.79109 0.53972 0.00000 -2.76515 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.07739 -0.00307 0.00000 0.02057 0.00000 35 11YY -0.12857 -0.06102 0.00000 -0.20002 0.00000 36 11ZZ 0.03703 0.03793 0.00000 0.04577 0.00000 37 11XY 0.00000 0.00000 -0.12651 0.00000 -0.09680 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.70849 0.19326 0.00000 -1.38443 0.00000 41 12YY 0.48134 0.36610 0.00000 0.12612 0.00000 42 12ZZ -0.50152 -0.00797 0.00000 -1.52397 0.00000 43 12XY 0.00000 0.00000 0.80413 0.00000 0.69325 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.00011 -0.00186 -0.00322 -0.00381 0.00660 47 2S -0.00220 0.01112 0.01925 0.03061 -0.05302 48 3S 0.00846 -0.01073 -0.01858 -0.04837 0.08378 49 4S -0.00505 -0.03086 -0.05346 -0.05009 0.08677 50 5S -0.63914 -0.24367 -0.42205 1.37077 -2.37424 51 6S 1.57030 1.31928 2.28505 -3.63160 6.29011 52 7PX -0.00577 0.01125 0.03321 0.00205 -0.01866 53 7PY -0.00333 0.02022 0.01125 0.01630 -0.00205 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.01991 -0.03650 -0.10884 -0.00808 0.06237 56 8PY 0.01150 -0.06670 -0.03650 -0.05304 0.00808 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.16050 0.11806 0.44368 0.13680 -0.34741 59 9PY -0.09267 0.30735 0.11806 0.18945 -0.13680 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.68510 0.66841 0.15381 -1.47925 1.91111 62 10PY 0.39554 -0.61800 0.66841 -0.20302 1.47925 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.07708 -0.05891 0.08774 0.13531 -0.08916 65 11YY 0.02590 0.09095 -0.03224 -0.04558 -0.06624 66 11ZZ 0.03703 -0.01897 -0.03285 -0.02289 0.03964 67 11XY -0.10298 0.06927 -0.00654 0.01323 -0.11972 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.18388 0.36085 -0.58118 -0.32452 -0.47779 71 12YY -0.41104 -0.64053 0.09676 0.95368 -0.61194 72 12ZZ -0.50152 0.00398 0.00690 0.76199 -1.31980 73 12XY 0.59492 -0.39141 0.12619 -0.07745 0.82740 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.00011 -0.00186 0.00322 -0.00381 -0.00660 77 2S -0.00220 0.01112 -0.01925 0.03061 0.05302 78 3S 0.00846 -0.01073 0.01858 -0.04837 -0.08378 79 4S -0.00505 -0.03086 0.05346 -0.05009 -0.08677 80 5S -0.63914 -0.24367 0.42205 1.37077 2.37424 81 6S 1.57030 1.31928 -2.28505 -3.63160 -6.29011 82 7PX 0.00577 -0.01125 0.03321 -0.00205 -0.01866 83 7PY -0.00333 0.02022 -0.01125 0.01630 0.00205 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.01991 0.03650 -0.10884 0.00808 0.06237 86 8PY 0.01150 -0.06670 0.03650 -0.05304 -0.00808 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.16050 -0.11806 0.44368 -0.13680 -0.34741 89 9PY -0.09267 0.30735 -0.11806 0.18945 0.13680 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.68510 -0.66841 0.15381 1.47925 1.91111 92 10PY 0.39554 -0.61800 -0.66841 -0.20302 -1.47925 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.07708 -0.05891 -0.08774 0.13531 0.08916 95 11YY 0.02590 0.09095 0.03224 -0.04558 0.06624 96 11ZZ 0.03703 -0.01897 0.03285 -0.02289 -0.03964 97 11XY 0.10298 -0.06927 -0.00654 -0.01323 -0.11972 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.18388 0.36085 0.58118 -0.32452 0.47779 101 12YY -0.41104 -0.64053 -0.09676 0.95368 0.61194 102 12ZZ -0.50152 0.00398 -0.00690 0.76199 1.31980 103 12XY -0.59492 0.39141 0.12619 0.07745 0.82740 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.38438 1.38438 1.55088 1.58916 1.58916 1 1 B 1S 0.00000 0.00000 0.02701 0.00000 0.00000 2 2S 0.00000 0.00000 0.71882 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.25527 4 2PY 0.00000 0.00000 0.00000 0.25527 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -2.46856 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.20669 8 3PY 0.00000 0.00000 0.00000 -1.20669 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.12841 -0.04995 0.00000 11 4YY 0.00000 0.00000 -0.12841 0.04995 0.00000 12 4ZZ 0.00000 0.00000 0.31506 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.05768 14 4XZ 0.00000 1.05978 0.00000 0.00000 0.00000 15 4YZ 1.05978 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 0.00000 -0.03576 -0.05208 0.00000 17 2S 0.00000 0.00000 0.17676 0.25427 0.00000 18 3S 0.00000 0.00000 -0.07734 -0.09755 0.00000 19 4S 0.00000 0.00000 -0.72304 -1.08108 0.00000 20 5S 0.00000 0.00000 -0.43300 -1.03030 0.00000 21 6S 0.00000 0.00000 4.07591 6.88601 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 -0.00366 23 7PY 0.00000 0.00000 0.00167 0.01659 0.00000 24 7PZ -0.00428 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.00000 0.01222 26 8PY 0.00000 0.00000 -0.00531 -0.05516 0.00000 27 8PZ 0.01289 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.00000 -0.05546 29 9PY 0.00000 0.00000 0.02919 0.25344 0.00000 30 9PZ 0.01447 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00000 -0.05448 32 10PY 0.00000 0.00000 -0.49275 -0.87372 0.00000 33 10PZ -0.18513 0.00000 0.00000 0.00000 0.00000 34 11XX 0.00000 0.00000 0.03085 0.02726 0.00000 35 11YY 0.00000 0.00000 0.00422 -0.00053 0.00000 36 11ZZ 0.00000 0.00000 0.02147 0.04035 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 -0.00054 38 11XZ 0.00000 0.01582 0.00000 0.00000 0.00000 39 11YZ -0.06472 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00000 0.00000 -1.49601 -2.33440 0.00000 41 12YY 0.00000 0.00000 -1.25068 -2.14825 0.00000 42 12ZZ 0.00000 0.00000 -1.43630 -2.41365 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.03174 44 12XZ 0.00000 -0.08287 0.00000 0.00000 0.00000 45 12YZ 0.38686 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 -0.03576 0.02604 -0.04511 47 2S 0.00000 0.00000 0.17676 -0.12714 0.22021 48 3S 0.00000 0.00000 -0.07734 0.04877 -0.08448 49 4S 0.00000 0.00000 -0.72304 0.54054 -0.93624 50 5S 0.00000 0.00000 -0.43300 0.51515 -0.89226 51 6S 0.00000 0.00000 4.07591 -3.44300 5.96346 52 7PX 0.00000 0.00000 -0.00145 0.00560 -0.01336 53 7PY 0.00000 0.00000 -0.00084 0.00690 -0.00560 54 7PZ 0.00214 0.00370 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00460 -0.01859 0.04442 56 8PY 0.00000 0.00000 0.00265 -0.02295 0.01859 57 8PZ -0.00644 -0.01116 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 -0.02528 0.08573 -0.20394 59 9PY 0.00000 0.00000 -0.01460 0.10495 -0.08573 60 9PZ -0.00724 -0.01253 0.00000 0.00000 0.00000 61 10PX 0.00000 0.00000 0.42673 -0.40192 0.64167 62 10PY 0.00000 0.00000 0.24637 -0.17757 0.40192 63 10PZ 0.09256 0.16033 0.00000 0.00000 0.00000 64 11XX 0.00000 0.00000 0.01088 -0.00286 0.00576 65 11YY 0.00000 0.00000 0.02419 -0.01050 0.01739 66 11ZZ 0.00000 0.00000 0.02147 -0.02017 0.03494 67 11XY 0.00000 0.00000 -0.01331 0.00671 -0.01217 68 11XZ -0.03487 -0.04458 0.00000 0.00000 0.00000 69 11YZ -0.00431 -0.03487 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 -1.31201 1.07678 -1.91264 71 12YY 0.00000 0.00000 -1.43468 1.16454 -1.96945 72 12ZZ 0.00000 0.00000 -1.43630 1.20683 -2.09028 73 12XY 0.00000 0.00000 0.12266 -0.03280 0.08854 74 12XZ 0.20340 0.26943 0.00000 0.00000 0.00000 75 12YZ 0.03457 0.20340 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 -0.03576 0.02604 0.04511 77 2S 0.00000 0.00000 0.17676 -0.12714 -0.22021 78 3S 0.00000 0.00000 -0.07734 0.04877 0.08448 79 4S 0.00000 0.00000 -0.72304 0.54054 0.93624 80 5S 0.00000 0.00000 -0.43300 0.51515 0.89226 81 6S 0.00000 0.00000 4.07591 -3.44300 -5.96346 82 7PX 0.00000 0.00000 0.00145 -0.00560 -0.01336 83 7PY 0.00000 0.00000 -0.00084 0.00690 0.00560 84 7PZ 0.00214 -0.00370 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 -0.00460 0.01859 0.04442 86 8PY 0.00000 0.00000 0.00265 -0.02295 -0.01859 87 8PZ -0.00644 0.01116 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.02528 -0.08573 -0.20394 89 9PY 0.00000 0.00000 -0.01460 0.10495 0.08573 90 9PZ -0.00724 0.01253 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00000 -0.42673 0.40192 0.64167 92 10PY 0.00000 0.00000 0.24637 -0.17757 -0.40192 93 10PZ 0.09256 -0.16033 0.00000 0.00000 0.00000 94 11XX 0.00000 0.00000 0.01088 -0.00286 -0.00576 95 11YY 0.00000 0.00000 0.02419 -0.01050 -0.01739 96 11ZZ 0.00000 0.00000 0.02147 -0.02017 -0.03494 97 11XY 0.00000 0.00000 0.01331 -0.00671 -0.01217 98 11XZ 0.03487 -0.04458 0.00000 0.00000 0.00000 99 11YZ -0.00431 0.03487 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 -1.31201 1.07678 1.91264 101 12YY 0.00000 0.00000 -1.43468 1.16454 1.96945 102 12ZZ 0.00000 0.00000 -1.43630 1.20683 2.09028 103 12XY 0.00000 0.00000 -0.12266 0.03280 0.08854 104 12XZ -0.20340 0.26943 0.00000 0.00000 0.00000 105 12YZ 0.03457 -0.20340 0.00000 0.00000 0.00000 96 97 98 99 100 (E')--V (E')--V (A1')--V (A1')--V (A1')--V Eigenvalues -- 1.63232 1.63232 1.65244 3.33808 8.56235 1 1 B 1S 0.00000 0.00000 -0.13205 -0.47813 0.01177 2 2S 0.00000 0.00000 -0.49487 4.14379 0.15307 3 2PX 0.00000 0.31730 0.00000 0.00000 0.00000 4 2PY -0.31730 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 3.38755 0.65053 -0.46856 7 3PX 0.00000 1.87280 0.00000 0.00000 0.00000 8 3PY -1.87280 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 1.08418 0.00000 0.60135 -2.19890 0.02153 11 4YY -1.08418 0.00000 0.60135 -2.19890 0.02153 12 4ZZ 0.00000 0.00000 -1.15519 -2.05363 0.01168 13 4XY 0.00000 -1.25190 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S -0.00283 0.00000 -0.00992 0.00050 0.06527 17 2S 0.03123 0.00000 0.04037 0.00611 -1.05888 18 3S -0.06579 0.00000 0.00934 -0.03405 3.22375 19 4S -0.02123 0.00000 -0.22412 0.05220 -1.12943 20 5S -0.89199 0.00000 0.61370 0.07667 1.37196 21 6S 2.63758 0.00000 -0.84857 -0.55722 1.83589 22 7PX 0.00000 0.00608 0.00000 0.00000 0.00000 23 7PY -0.03639 0.00000 0.02488 -0.01463 0.00246 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 -0.01923 0.00000 0.00000 0.00000 26 8PY 0.11884 0.00000 -0.08114 0.04816 -0.00809 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.04122 0.00000 0.00000 0.00000 29 9PY -0.29378 0.00000 0.20382 -0.09351 0.02510 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 -0.23843 0.00000 0.00000 0.00000 32 10PY -1.05929 0.00000 0.76705 0.02351 -0.07879 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX 0.06364 0.00000 -0.02977 0.01983 -1.15756 35 11YY -0.03188 0.00000 0.03447 -0.00132 -1.15898 36 11ZZ 0.06001 0.00000 -0.03303 0.02239 -1.15944 37 11XY 0.00000 0.02060 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.52629 0.00000 -0.06263 0.11333 -0.93130 41 12YY 0.45157 0.00000 -0.72685 0.35682 -0.91953 42 12ZZ -0.50896 0.00000 -0.04736 0.09800 -0.91598 43 12XY 0.00000 -0.07357 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00142 -0.00245 -0.00992 0.00050 0.06527 47 2S -0.01562 0.02705 0.04037 0.00611 -1.05888 48 3S 0.03290 -0.05698 0.00934 -0.03405 3.22375 49 4S 0.01061 -0.01838 -0.22412 0.05220 -1.12943 50 5S 0.44599 -0.77248 0.61370 0.07667 1.37196 51 6S -1.31879 2.28421 -0.84857 -0.55722 1.83589 52 7PX -0.01312 0.02882 -0.02155 0.01267 -0.00213 53 7PY -0.01366 0.01312 -0.01244 0.00732 -0.00123 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.04313 -0.09394 0.07027 -0.04171 0.00701 56 8PY 0.04413 -0.04313 0.04057 -0.02408 0.00405 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.10936 0.23064 -0.17651 0.08099 -0.02174 59 9PY -0.10436 0.10936 -0.10191 0.04676 -0.01255 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.56193 0.73486 -0.66428 -0.02036 0.06824 62 10PY -0.08600 0.56193 -0.38352 -0.01175 0.03940 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.00938 -0.01466 0.01841 0.00397 -1.15862 65 11YY -0.00650 0.04216 -0.01371 0.01454 -1.15791 66 11ZZ -0.03001 0.05197 -0.03303 0.02239 -1.15944 67 11XY 0.03280 -0.03621 0.03212 -0.01057 -0.00071 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.05577 0.20695 -0.56079 0.29595 -0.92248 71 12YY 0.09313 -0.27166 -0.22869 0.17420 -0.92836 72 12ZZ 0.25448 -0.44077 -0.04736 0.09800 -0.91598 73 12XY -0.27632 0.40503 -0.33211 0.12175 0.00588 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00142 0.00245 -0.00992 0.00050 0.06527 77 2S -0.01562 -0.02705 0.04037 0.00611 -1.05888 78 3S 0.03290 0.05698 0.00934 -0.03405 3.22375 79 4S 0.01061 0.01838 -0.22412 0.05220 -1.12943 80 5S 0.44599 0.77248 0.61370 0.07667 1.37196 81 6S -1.31879 -2.28421 -0.84857 -0.55722 1.83589 82 7PX 0.01312 0.02882 0.02155 -0.01267 0.00213 83 7PY -0.01366 -0.01312 -0.01244 0.00732 -0.00123 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.04313 -0.09394 -0.07027 0.04171 -0.00701 86 8PY 0.04413 0.04313 0.04057 -0.02408 0.00405 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.10936 0.23064 0.17651 -0.08099 0.02174 89 9PY -0.10436 -0.10936 -0.10191 0.04676 -0.01255 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.56193 0.73486 0.66428 0.02036 -0.06824 92 10PY -0.08600 -0.56193 -0.38352 -0.01175 0.03940 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.00938 0.01466 0.01841 0.00397 -1.15862 95 11YY -0.00650 -0.04216 -0.01371 0.01454 -1.15791 96 11ZZ -0.03001 -0.05197 -0.03303 0.02239 -1.15944 97 11XY -0.03280 -0.03621 -0.03212 0.01057 0.00071 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.05577 -0.20695 -0.56079 0.29595 -0.92248 101 12YY 0.09313 0.27166 -0.22869 0.17420 -0.92836 102 12ZZ 0.25448 0.44077 -0.04736 0.09800 -0.91598 103 12XY 0.27632 0.40503 0.33211 -0.12175 -0.00588 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 8.63014 8.63014 72.07226 73.87941 73.87941 1 1 B 1S 0.00000 0.00000 0.02435 0.00000 0.00000 2 2S 0.00000 0.00000 0.25129 0.00000 0.00000 3 2PX 0.00000 -0.08843 0.00000 0.00000 -0.11174 4 2PY 0.08843 0.00000 0.00000 0.11174 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.67794 0.00000 0.00000 7 3PX 0.00000 0.42893 0.00000 0.00000 0.60556 8 3PY -0.42893 0.00000 0.00000 -0.60556 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01780 0.00000 0.00008 0.04256 0.00000 11 4YY -0.01780 0.00000 0.00008 -0.04256 0.00000 12 4ZZ 0.00000 0.00000 0.01141 0.00000 0.00000 13 4XY 0.00000 -0.02056 0.00000 0.00000 -0.04915 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.09350 0.00000 -0.53678 -0.76781 0.00000 17 2S -1.49595 0.00000 -1.88184 -2.71587 0.00000 18 3S 4.56215 0.00000 5.75762 8.31863 0.00000 19 4S -1.64759 0.00000 11.31159 16.15201 0.00000 20 5S 1.70153 0.00000 4.74765 6.50398 0.00000 21 6S 3.23505 0.00000 2.99965 5.22627 0.00000 22 7PX 0.00000 -0.00049 0.00000 0.00000 -0.00053 23 7PY 0.00329 0.00000 0.00273 0.00351 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00170 0.00000 0.00000 0.00192 26 8PY -0.01109 0.00000 -0.00942 -0.01242 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 -0.01173 0.00000 0.00000 -0.01533 29 9PY 0.06076 0.00000 0.03210 0.07699 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 -0.01948 0.00000 0.00000 -0.02383 32 10PY -0.29396 0.00000 -0.11625 -0.42026 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX -1.62148 0.00000 -8.63497 -12.39249 0.00000 35 11YY -1.62815 0.00000 -8.63824 -12.40250 0.00000 36 11ZZ -1.61862 0.00000 -8.63723 -12.38897 0.00000 37 11XY 0.00000 0.00001 0.00000 0.00000 0.00004 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -1.43241 0.00000 -1.73508 -2.66458 0.00000 41 12YY -1.36777 0.00000 -1.70797 -2.56293 0.00000 42 12ZZ -1.45209 0.00000 -1.71528 -2.69083 0.00000 43 12XY 0.00000 0.00535 0.00000 0.00000 0.00485 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S -0.04675 0.08097 -0.53678 0.38390 -0.66494 47 2S 0.74797 -1.29553 -1.88184 1.35794 -2.35201 48 3S -2.28108 3.95094 5.75762 -4.15931 7.20415 49 4S 0.82379 -1.42685 11.31159 -8.07600 13.98805 50 5S -0.85076 1.47356 4.74765 -3.25199 5.63261 51 6S -1.61752 2.80163 2.99965 -2.61313 4.52608 52 7PX 0.00121 -0.00259 -0.00237 0.00129 -0.00277 53 7PY 0.00119 -0.00121 -0.00137 0.00127 -0.00129 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00407 0.00874 0.00816 -0.00455 0.00979 56 8PY -0.00405 0.00407 0.00471 -0.00454 0.00455 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.02123 -0.04850 -0.02780 0.02670 -0.06157 59 9PY 0.02399 -0.02123 -0.01605 0.03074 -0.02670 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.13572 0.21560 0.10067 -0.19230 0.30924 62 10PY -0.05888 0.13572 0.05812 -0.08719 0.19230 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.81324 -1.40858 -8.63743 6.19997 -10.73872 65 11YY 0.81158 -1.40569 -8.63580 6.19752 -10.73436 66 11ZZ 0.80931 -1.40177 -8.63723 6.19448 -10.72916 67 11XY 0.00167 -0.00289 -0.00163 0.00252 -0.00433 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.68849 -1.20052 -1.71475 1.29102 -2.24339 71 12YY 0.71160 -1.22450 -1.72831 1.32273 -2.28376 72 12ZZ 0.72604 -1.25755 -1.71528 1.34541 -2.33033 73 12XY -0.01384 0.02933 0.01356 -0.02331 0.04523 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S -0.04675 -0.08097 -0.53678 0.38390 0.66494 77 2S 0.74797 1.29553 -1.88184 1.35794 2.35201 78 3S -2.28108 -3.95094 5.75762 -4.15931 -7.20415 79 4S 0.82379 1.42685 11.31159 -8.07600 -13.98805 80 5S -0.85076 -1.47356 4.74765 -3.25199 -5.63261 81 6S -1.61752 -2.80163 2.99965 -2.61313 -4.52608 82 7PX -0.00121 -0.00259 0.00237 -0.00129 -0.00277 83 7PY 0.00119 0.00121 -0.00137 0.00127 0.00129 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00407 0.00874 -0.00816 0.00455 0.00979 86 8PY -0.00405 -0.00407 0.00471 -0.00454 -0.00455 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.02123 -0.04850 0.02780 -0.02670 -0.06157 89 9PY 0.02399 0.02123 -0.01605 0.03074 0.02670 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.13572 0.21560 -0.10067 0.19230 0.30924 92 10PY -0.05888 -0.13572 0.05812 -0.08719 -0.19230 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.81324 1.40858 -8.63743 6.19997 10.73872 95 11YY 0.81158 1.40569 -8.63580 6.19752 10.73436 96 11ZZ 0.80931 1.40177 -8.63723 6.19448 10.72916 97 11XY -0.00167 -0.00289 0.00163 -0.00252 -0.00433 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.68849 1.20052 -1.71475 1.29102 2.24339 101 12YY 0.71160 1.22450 -1.72831 1.32273 2.28376 102 12ZZ 0.72604 1.25755 -1.71528 1.34541 2.33033 103 12XY 0.01384 0.02933 -0.01356 0.02331 0.04523 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.03959 2 2S -0.02101 0.24979 3 2PX 0.00000 0.00000 0.27977 4 2PY 0.00000 0.00000 0.00000 0.27977 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12657 6 3S -0.11336 0.14530 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03336 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03336 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06890 10 4XX -0.02163 0.00862 0.00000 -0.01320 0.00000 11 4YY -0.02163 0.00862 0.00000 0.01320 0.00000 12 4ZZ -0.01450 -0.00789 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01525 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00155 0.00393 0.00000 -0.00181 0.00000 17 2S -0.00938 -0.01725 0.00000 0.01777 0.00000 18 3S 0.00996 0.00902 0.00000 -0.02863 0.00000 19 4S 0.01497 0.01349 0.00000 -0.05318 0.00000 20 5S -0.01900 0.01773 0.00000 0.07775 0.00000 21 6S 0.04232 -0.05709 0.00000 -0.03649 0.00000 22 7PX 0.00000 0.00000 0.00904 0.00000 0.00000 23 7PY 0.01610 -0.02402 0.00000 -0.06199 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.02816 25 8PX 0.00000 0.00000 -0.02505 0.00000 0.00000 26 8PY -0.04998 0.09449 0.00000 0.18119 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08399 28 9PX 0.00000 0.00000 0.04201 0.00000 0.00000 29 9PY 0.08914 -0.17137 0.00000 -0.32173 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.15002 31 10PX 0.00000 0.00000 0.02167 0.00000 0.00000 32 10PY 0.04371 -0.09170 0.00000 -0.20678 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.11397 34 11XX -0.00759 0.00004 0.00000 0.01731 0.00000 35 11YY -0.00028 -0.02129 0.00000 -0.00114 0.00000 36 11ZZ -0.00746 0.00196 0.00000 0.01710 0.00000 37 11XY 0.00000 0.00000 0.00717 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00530 40 12XX -0.00221 -0.00563 0.00000 -0.00028 0.00000 41 12YY -0.02319 0.03047 0.00000 0.03996 0.00000 42 12ZZ -0.00208 -0.00489 0.00000 0.00085 0.00000 43 12XY 0.00000 0.00000 -0.01779 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 -0.01507 46 3 Br 1S 0.00155 0.00393 0.00156 0.00090 0.00000 47 2S -0.00938 -0.01725 -0.01539 -0.00889 0.00000 48 3S 0.00996 0.00902 0.02480 0.01432 0.00000 49 4S 0.01497 0.01349 0.04606 0.02659 0.00000 50 5S -0.01900 0.01773 -0.06734 -0.03888 0.00000 51 6S 0.04232 -0.05709 0.03160 0.01824 0.00000 52 7PX -0.01394 0.02080 -0.04423 -0.03075 0.00000 53 7PY -0.00805 0.01201 -0.03075 -0.00872 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.02816 55 8PX 0.04329 -0.08183 0.12963 0.08931 0.00000 56 8PY 0.02499 -0.04725 0.08931 0.02651 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08399 58 9PX -0.07720 0.14841 -0.23080 -0.15750 0.00000 59 9PY -0.04457 0.08568 -0.15750 -0.04893 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.15002 61 10PX -0.03785 0.07941 -0.14966 -0.09892 0.00000 62 10PY -0.02185 0.04585 -0.09892 -0.03544 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.11397 64 11XX -0.00211 -0.01596 -0.00570 0.00292 0.00000 65 11YY -0.00577 -0.00529 -0.00831 -0.01101 0.00000 66 11ZZ -0.00746 0.00196 -0.01481 -0.00855 0.00000 67 11XY 0.00366 -0.01067 0.00978 0.00151 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00459 69 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00265 70 12XX -0.01794 0.02145 -0.01922 -0.02650 0.00000 71 12YY -0.00746 0.00340 -0.01514 0.00667 0.00000 72 12ZZ -0.00208 -0.00489 -0.00074 -0.00043 0.00000 73 12XY -0.01049 0.01805 -0.02187 -0.00236 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.01305 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00753 76 4 Br 1S 0.00155 0.00393 -0.00156 0.00090 0.00000 77 2S -0.00938 -0.01725 0.01539 -0.00889 0.00000 78 3S 0.00996 0.00902 -0.02480 0.01432 0.00000 79 4S 0.01497 0.01349 -0.04606 0.02659 0.00000 80 5S -0.01900 0.01773 0.06734 -0.03888 0.00000 81 6S 0.04232 -0.05709 -0.03160 0.01824 0.00000 82 7PX 0.01394 -0.02080 -0.04423 0.03075 0.00000 83 7PY -0.00805 0.01201 0.03075 -0.00872 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.02816 85 8PX -0.04329 0.08183 0.12963 -0.08931 0.00000 86 8PY 0.02499 -0.04725 -0.08931 0.02651 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08399 88 9PX 0.07720 -0.14841 -0.23080 0.15750 0.00000 89 9PY -0.04457 0.08568 0.15750 -0.04893 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.15002 91 10PX 0.03785 -0.07941 -0.14966 0.09892 0.00000 92 10PY -0.02185 0.04585 0.09892 -0.03544 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.11397 94 11XX -0.00211 -0.01596 0.00570 0.00292 0.00000 95 11YY -0.00577 -0.00529 0.00831 -0.01101 0.00000 96 11ZZ -0.00746 0.00196 0.01481 -0.00855 0.00000 97 11XY -0.00366 0.01067 0.00978 -0.00151 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00459 99 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00265 100 12XX -0.01794 0.02145 0.01922 -0.02650 0.00000 101 12YY -0.00746 0.00340 0.01514 0.00667 0.00000 102 12ZZ -0.00208 -0.00489 0.00074 -0.00043 0.00000 103 12XY 0.01049 -0.01805 -0.02187 0.00236 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 -0.01305 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00753 6 7 8 9 10 6 3S 0.09735 7 3PX 0.00000 0.01750 8 3PY 0.00000 0.00000 0.01750 9 3PZ 0.00000 0.00000 0.00000 0.03759 10 4XX 0.00560 0.00000 0.00235 0.00000 0.00290 11 4YY 0.00560 0.00000 -0.00235 0.00000 -0.00165 12 4ZZ -0.00356 0.00000 0.00000 0.00000 -0.00014 13 4XY 0.00000 0.00271 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S -0.01219 0.00000 -0.01789 0.00000 0.00209 17 2S 0.05202 0.00000 0.08141 0.00000 -0.01116 18 3S -0.02404 0.00000 -0.04769 0.00000 0.00974 19 4S -0.02814 0.00000 -0.06726 0.00000 0.01609 20 5S -0.03528 0.00000 -0.02737 0.00000 -0.00948 21 6S -0.07016 0.00000 -0.03477 0.00000 -0.00359 22 7PX 0.00000 0.01071 0.00000 0.00000 0.00000 23 7PY -0.01503 0.00000 -0.00079 0.00000 0.00059 24 7PZ 0.00000 0.00000 0.00000 0.00949 0.00000 25 8PX 0.00000 -0.03977 0.00000 0.00000 0.00000 26 8PY 0.05897 0.00000 0.01159 0.00000 -0.00707 27 8PZ 0.00000 0.00000 0.00000 -0.04249 0.00000 28 9PX 0.00000 0.07382 0.00000 0.00000 0.00000 29 9PY -0.10952 0.00000 -0.02290 0.00000 0.01444 30 9PZ 0.00000 0.00000 0.00000 0.08185 0.00000 31 10PX 0.00000 0.05888 0.00000 0.00000 0.00000 32 10PY -0.05844 0.00000 -0.00715 0.00000 0.01170 33 10PZ 0.00000 0.00000 0.00000 0.06197 0.00000 34 11XX 0.03547 0.00000 0.03907 0.00000 -0.00527 35 11YY -0.00472 0.00000 0.01414 0.00000 -0.00495 36 11ZZ 0.02512 0.00000 0.04171 0.00000 -0.00512 37 11XY 0.00000 0.02199 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00835 0.00000 40 12XX 0.00329 0.00000 0.00955 0.00000 -0.00138 41 12YY 0.02429 0.00000 0.01051 0.00000 -0.00297 42 12ZZ 0.00333 0.00000 0.00778 0.00000 -0.00224 43 12XY 0.00000 -0.00461 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 -0.00807 0.00000 46 3 Br 1S -0.01219 0.01549 0.00894 0.00000 -0.00069 47 2S 0.05202 -0.07050 -0.04070 0.00000 0.00465 48 3S -0.02404 0.04130 0.02384 0.00000 -0.00550 49 4S -0.02814 0.05825 0.03363 0.00000 -0.00987 50 5S -0.03528 0.02370 0.01368 0.00000 0.01027 51 6S -0.07016 0.03011 0.01739 0.00000 0.00156 52 7PX 0.01302 0.00208 -0.00498 0.00000 0.00841 53 7PY 0.00752 -0.00498 0.00783 0.00000 0.01001 54 7PZ 0.00000 0.00000 0.00000 0.00949 0.00000 55 8PX -0.05107 -0.00125 0.02224 0.00000 -0.00540 56 8PY -0.02948 0.02224 -0.02693 0.00000 -0.01703 57 8PZ 0.00000 0.00000 0.00000 -0.04249 0.00000 58 9PX 0.09484 0.00128 -0.04188 0.00000 0.00344 59 9PY 0.05476 -0.04188 0.04964 0.00000 0.02659 60 9PZ 0.00000 0.00000 0.00000 0.08185 0.00000 61 10PX 0.05061 0.00935 -0.02859 0.00000 0.00035 62 10PY 0.02922 -0.02859 0.04237 0.00000 0.02102 63 10PZ 0.00000 0.00000 0.00000 0.06197 0.00000 64 11XX 0.00533 -0.02589 0.00410 0.00000 0.00397 65 11YY 0.02542 -0.02019 -0.03070 0.00000 0.00282 66 11ZZ 0.02512 -0.03612 -0.02086 0.00000 0.00059 67 11XY -0.02009 0.01629 -0.00329 0.00000 0.00321 68 11XZ 0.00000 0.00000 0.00000 -0.00723 0.00000 69 11YZ 0.00000 0.00000 0.00000 -0.00417 0.00000 70 12XX 0.01904 -0.00717 -0.00813 0.00000 0.00250 71 12YY 0.00854 -0.01021 -0.00190 0.00000 0.00142 72 12ZZ 0.00333 -0.00674 -0.00389 0.00000 0.00087 73 12XY 0.01050 -0.00157 0.00176 0.00000 0.00172 74 12XZ 0.00000 0.00000 0.00000 0.00699 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00404 0.00000 76 4 Br 1S -0.01219 -0.01549 0.00894 0.00000 -0.00069 77 2S 0.05202 0.07050 -0.04070 0.00000 0.00465 78 3S -0.02404 -0.04130 0.02384 0.00000 -0.00550 79 4S -0.02814 -0.05825 0.03363 0.00000 -0.00987 80 5S -0.03528 -0.02370 0.01368 0.00000 0.01027 81 6S -0.07016 -0.03011 0.01739 0.00000 0.00156 82 7PX -0.01302 0.00208 0.00498 0.00000 -0.00841 83 7PY 0.00752 0.00498 0.00783 0.00000 0.01001 84 7PZ 0.00000 0.00000 0.00000 0.00949 0.00000 85 8PX 0.05107 -0.00125 -0.02224 0.00000 0.00540 86 8PY -0.02948 -0.02224 -0.02693 0.00000 -0.01703 87 8PZ 0.00000 0.00000 0.00000 -0.04249 0.00000 88 9PX -0.09484 0.00128 0.04188 0.00000 -0.00344 89 9PY 0.05476 0.04188 0.04964 0.00000 0.02659 90 9PZ 0.00000 0.00000 0.00000 0.08185 0.00000 91 10PX -0.05061 0.00935 0.02859 0.00000 -0.00035 92 10PY 0.02922 0.02859 0.04237 0.00000 0.02102 93 10PZ 0.00000 0.00000 0.00000 0.06197 0.00000 94 11XX 0.00533 0.02589 0.00410 0.00000 0.00397 95 11YY 0.02542 0.02019 -0.03070 0.00000 0.00282 96 11ZZ 0.02512 0.03612 -0.02086 0.00000 0.00059 97 11XY 0.02009 0.01629 0.00329 0.00000 -0.00321 98 11XZ 0.00000 0.00000 0.00000 0.00723 0.00000 99 11YZ 0.00000 0.00000 0.00000 -0.00417 0.00000 100 12XX 0.01904 0.00717 -0.00813 0.00000 0.00250 101 12YY 0.00854 0.01021 -0.00190 0.00000 0.00142 102 12ZZ 0.00333 0.00674 -0.00389 0.00000 0.00087 103 12XY -0.01050 -0.00157 -0.00176 0.00000 -0.00172 104 12XZ 0.00000 0.00000 0.00000 -0.00699 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00404 0.00000 11 12 13 14 15 11 4YY 0.00290 12 4ZZ -0.00014 0.00042 13 4XY 0.00000 0.00000 0.00303 14 4XZ 0.00000 0.00000 0.00000 0.00149 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 Br 1S -0.00162 0.00065 0.00000 0.00000 0.00000 17 2S 0.00991 -0.00360 0.00000 0.00000 0.00000 18 3S -0.01058 0.00331 0.00000 0.00000 0.00000 19 4S -0.01852 0.00560 0.00000 0.00000 0.00000 20 5S 0.01685 -0.00345 0.00000 0.00000 0.00000 21 6S 0.00328 -0.00059 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00595 0.00000 0.00000 23 7PY -0.01658 -0.00035 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00543 25 8PX 0.00000 0.00000 -0.01606 0.00000 0.00000 26 8PY 0.01995 -0.00220 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01556 28 9PX 0.00000 0.00000 0.02841 0.00000 0.00000 29 9PY -0.02651 0.00420 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.02777 31 10PX 0.00000 0.00000 0.02403 0.00000 0.00000 32 10PY -0.01832 0.00212 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.02368 34 11XX 0.00269 -0.00227 0.00000 0.00000 0.00000 35 11YY 0.00977 -0.00074 0.00000 0.00000 0.00000 36 11ZZ 0.00250 -0.00201 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 -0.00137 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 -0.00027 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 40 12XX 0.00099 -0.00036 0.00000 0.00000 0.00000 41 12YY 0.00569 -0.00138 0.00000 0.00000 0.00000 42 12ZZ 0.00191 -0.00037 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 -0.00043 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00038 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00116 46 3 Br 1S 0.00116 0.00065 -0.00185 0.00000 0.00000 47 2S -0.00589 -0.00360 0.01054 0.00000 0.00000 48 3S 0.00466 0.00331 -0.01016 0.00000 0.00000 49 4S 0.00744 0.00560 -0.01731 0.00000 0.00000 50 5S -0.00290 -0.00345 0.01316 0.00000 0.00000 51 6S -0.00187 -0.00059 0.00343 0.00000 0.00000 52 7PX 0.00544 0.00030 0.00892 0.00000 0.00000 53 7PY -0.00202 0.00018 0.00172 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 -0.00471 -0.00272 55 8PX -0.00575 0.00191 -0.01571 0.00000 0.00000 56 8PY 0.01059 0.00110 0.00020 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.01348 0.00778 58 9PX 0.00701 -0.00364 0.02483 0.00000 0.00000 59 9PY -0.02056 -0.00210 -0.00207 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 -0.02405 -0.01388 61 10PX 0.00538 -0.00184 0.01901 0.00000 0.00000 62 10PY -0.01771 -0.00106 -0.00290 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 -0.02051 -0.01184 64 11XX -0.00100 -0.00112 0.00703 0.00000 0.00000 65 11YY -0.00355 -0.00189 0.00431 0.00000 0.00000 66 11ZZ -0.00322 -0.00201 0.00381 0.00000 0.00000 67 11XY 0.00049 0.00076 0.00135 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 -0.00012 0.00009 69 11YZ 0.00000 0.00000 0.00000 0.00009 -0.00022 70 12XX -0.00056 -0.00113 0.00370 0.00000 0.00000 71 12YY -0.00103 -0.00062 0.00181 0.00000 0.00000 72 12ZZ -0.00120 -0.00037 0.00207 0.00000 0.00000 73 12XY -0.00017 -0.00051 0.00147 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 -0.00078 -0.00067 75 12YZ 0.00000 0.00000 0.00000 -0.00067 -0.00001 76 4 Br 1S 0.00116 0.00065 0.00185 0.00000 0.00000 77 2S -0.00589 -0.00360 -0.01054 0.00000 0.00000 78 3S 0.00466 0.00331 0.01016 0.00000 0.00000 79 4S 0.00744 0.00560 0.01731 0.00000 0.00000 80 5S -0.00290 -0.00345 -0.01316 0.00000 0.00000 81 6S -0.00187 -0.00059 -0.00343 0.00000 0.00000 82 7PX -0.00544 -0.00030 0.00892 0.00000 0.00000 83 7PY -0.00202 0.00018 -0.00172 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00471 -0.00272 85 8PX 0.00575 -0.00191 -0.01571 0.00000 0.00000 86 8PY 0.01059 0.00110 -0.00020 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.01348 0.00778 88 9PX -0.00701 0.00364 0.02483 0.00000 0.00000 89 9PY -0.02056 -0.00210 0.00207 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.02405 -0.01388 91 10PX -0.00538 0.00184 0.01901 0.00000 0.00000 92 10PY -0.01771 -0.00106 0.00290 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.02051 -0.01184 94 11XX -0.00100 -0.00112 -0.00703 0.00000 0.00000 95 11YY -0.00355 -0.00189 -0.00431 0.00000 0.00000 96 11ZZ -0.00322 -0.00201 -0.00381 0.00000 0.00000 97 11XY -0.00049 -0.00076 0.00135 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 -0.00012 -0.00009 99 11YZ 0.00000 0.00000 0.00000 -0.00009 -0.00022 100 12XX -0.00056 -0.00113 -0.00370 0.00000 0.00000 101 12YY -0.00103 -0.00062 -0.00181 0.00000 0.00000 102 12ZZ -0.00120 -0.00037 -0.00207 0.00000 0.00000 103 12XY 0.00017 0.00051 0.00147 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 -0.00078 0.00067 105 12YZ 0.00000 0.00000 0.00000 0.00067 -0.00001 16 17 18 19 20 16 2 Br 1S 2.39676 17 2S -1.27249 4.72988 18 3S 0.48180 -2.55026 1.97366 19 4S 0.74632 -3.77272 2.95643 4.46266 20 5S 0.15738 -0.60049 0.12936 0.01528 0.99028 21 6S 0.16433 -0.67765 0.26237 0.26665 0.69860 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY -0.00068 0.00889 -0.01616 -0.01802 0.01464 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 8PY 0.00289 -0.02107 0.02868 0.04587 -0.02903 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 9PY -0.00326 0.02720 -0.03968 -0.07804 0.04585 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 10PY -0.02100 0.10835 -0.08804 -0.14522 0.03270 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX -0.38701 1.78444 -1.10379 -1.64127 -0.17190 35 11YY -0.38693 1.78303 -1.10125 -1.63727 -0.19912 36 11ZZ -0.38689 1.78402 -1.10401 -1.64001 -0.17268 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.10868 0.51055 -0.32927 -0.48914 -0.05289 41 12YY -0.10698 0.50569 -0.33192 -0.49658 -0.02755 42 12ZZ -0.10948 0.51508 -0.33368 -0.49656 -0.04752 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00007 0.00032 -0.00142 -0.00108 0.00533 47 2S 0.00032 -0.00547 0.00912 0.00929 -0.02540 48 3S -0.00142 0.00912 -0.00805 -0.00962 0.01901 49 4S -0.00108 0.00929 -0.00962 -0.01109 0.03078 50 5S 0.00533 -0.02540 0.01901 0.03078 -0.00938 51 6S -0.01543 0.07472 -0.05112 -0.07707 0.00079 52 7PX 0.00009 -0.00084 0.00119 0.00195 0.00140 53 7PY 0.00063 -0.00390 0.00430 0.00842 -0.00459 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00035 0.00221 -0.00247 -0.00491 0.00205 56 8PY -0.00190 0.01250 -0.01487 -0.02601 0.02668 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00093 -0.00532 0.00510 0.00994 -0.00524 59 9PY 0.00408 -0.02593 0.02960 0.05052 -0.05440 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.00399 0.01903 -0.01289 -0.01855 0.00026 62 10PY 0.00081 -0.00827 0.01384 0.02446 -0.03921 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00116 -0.00750 0.00525 0.00615 -0.00331 65 11YY 0.00127 -0.00843 0.00659 0.00825 -0.01333 66 11ZZ 0.00110 -0.00754 0.00595 0.00699 -0.01350 67 11XY -0.00006 0.00035 -0.00041 -0.00109 -0.00074 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00208 -0.01061 0.00770 0.01148 -0.00473 71 12YY 0.00283 -0.01396 0.00959 0.01391 -0.00242 72 12ZZ 0.00383 -0.01871 0.01271 0.01856 -0.00267 73 12XY -0.00019 0.00047 0.00049 0.00127 -0.00277 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00007 0.00032 -0.00142 -0.00108 0.00533 77 2S 0.00032 -0.00547 0.00912 0.00929 -0.02540 78 3S -0.00142 0.00912 -0.00805 -0.00962 0.01901 79 4S -0.00108 0.00929 -0.00962 -0.01109 0.03078 80 5S 0.00533 -0.02540 0.01901 0.03078 -0.00938 81 6S -0.01543 0.07472 -0.05112 -0.07707 0.00079 82 7PX -0.00009 0.00084 -0.00119 -0.00195 -0.00140 83 7PY 0.00063 -0.00390 0.00430 0.00842 -0.00459 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00035 -0.00221 0.00247 0.00491 -0.00205 86 8PY -0.00190 0.01250 -0.01487 -0.02601 0.02668 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00093 0.00532 -0.00510 -0.00994 0.00524 89 9PY 0.00408 -0.02593 0.02960 0.05052 -0.05440 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00399 -0.01903 0.01289 0.01855 -0.00026 92 10PY 0.00081 -0.00827 0.01384 0.02446 -0.03921 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00116 -0.00750 0.00525 0.00615 -0.00331 95 11YY 0.00127 -0.00843 0.00659 0.00825 -0.01333 96 11ZZ 0.00110 -0.00754 0.00595 0.00699 -0.01350 97 11XY 0.00006 -0.00035 0.00041 0.00109 0.00074 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00208 -0.01061 0.00770 0.01148 -0.00473 101 12YY 0.00283 -0.01396 0.00959 0.01391 -0.00242 102 12ZZ 0.00383 -0.01871 0.01271 0.01856 -0.00267 103 12XY 0.00019 -0.00047 -0.00049 -0.00127 0.00277 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6S 0.56531 22 7PX 0.00000 2.30639 23 7PY -0.00564 0.00000 2.29966 24 7PZ 0.00000 0.00000 0.00000 2.30459 25 8PX 0.00000 -0.86964 0.00000 0.00000 2.48212 26 8PY -0.08427 0.00000 -0.84951 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 -0.86399 0.00000 28 9PX 0.00000 0.07695 0.00000 0.00000 -0.36337 29 9PY 0.19020 0.00000 0.03730 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.06628 0.00000 31 10PX 0.00000 0.13369 0.00000 0.00000 -0.35719 32 10PY 0.11195 0.00000 0.09167 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.12496 0.00000 34 11XX -0.25507 0.00000 0.00765 0.00000 0.00000 35 11YY -0.18515 0.00000 0.01489 0.00000 0.00000 36 11ZZ -0.25584 0.00000 0.00782 0.00000 0.00000 37 11XY 0.00000 0.00131 0.00000 0.00000 -0.00367 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00223 0.00000 40 12XX -0.06716 0.00000 0.01369 0.00000 0.00000 41 12YY -0.07127 0.00000 0.00287 0.00000 0.00000 42 12ZZ -0.06494 0.00000 0.01338 0.00000 0.00000 43 12XY 0.00000 -0.00537 0.00000 0.00000 0.01406 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 -0.00803 0.00000 46 3 Br 1S -0.01543 -0.00050 -0.00039 0.00000 0.00147 47 2S 0.07472 0.00296 0.00268 0.00000 -0.00972 48 3S -0.05112 -0.00313 -0.00318 0.00000 0.01164 49 4S -0.07707 -0.00631 -0.00590 0.00000 0.02007 50 5S 0.00079 0.00467 0.00108 0.00000 -0.02208 51 6S 0.00190 0.01307 0.01355 0.00000 -0.01986 52 7PX -0.00520 0.00077 0.00129 0.00000 -0.00245 53 7PY -0.01810 0.00194 0.00264 0.00000 -0.00617 54 7PZ 0.00000 0.00000 0.00000 -0.00244 0.00000 55 8PX 0.00440 -0.00246 -0.00400 0.00000 0.00785 56 8PY 0.02547 -0.00617 -0.00833 0.00000 0.01978 57 8PZ 0.00000 0.00000 0.00000 0.00756 0.00000 58 9PX -0.00303 0.00476 0.00695 0.00000 -0.01609 59 9PY -0.03335 0.01163 0.01474 0.00000 -0.03945 60 9PZ 0.00000 0.00000 0.00000 -0.01407 0.00000 61 10PX 0.00082 0.00801 0.00776 0.00000 -0.02290 62 10PY -0.01968 0.01546 0.01909 0.00000 -0.04189 63 10PZ 0.00000 0.00000 0.00000 -0.01398 0.00000 64 11XX 0.01384 0.00079 0.00059 0.00000 -0.00400 65 11YY 0.04186 0.00194 0.00245 0.00000 -0.00797 66 11ZZ 0.03871 0.00087 0.00161 0.00000 -0.00410 67 11XY 0.01051 0.00032 0.00054 0.00000 -0.00116 68 11XZ 0.00000 0.00000 0.00000 -0.00073 0.00000 69 11YZ 0.00000 0.00000 0.00000 -0.00073 0.00000 70 12XX 0.00875 0.00061 0.00066 0.00000 -0.00847 71 12YY 0.00678 -0.00184 -0.00269 0.00000 0.00192 72 12ZZ 0.01125 -0.00043 -0.00226 0.00000 -0.00613 73 12XY -0.00577 0.00058 -0.00046 0.00000 -0.00071 74 12XZ 0.00000 0.00000 0.00000 0.00127 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00162 0.00000 76 4 Br 1S -0.01543 0.00050 -0.00039 0.00000 -0.00147 77 2S 0.07472 -0.00296 0.00268 0.00000 0.00972 78 3S -0.05112 0.00313 -0.00318 0.00000 -0.01164 79 4S -0.07707 0.00631 -0.00590 0.00000 -0.02007 80 5S 0.00079 -0.00467 0.00108 0.00000 0.02208 81 6S 0.00190 -0.01307 0.01355 0.00000 0.01986 82 7PX 0.00520 0.00077 -0.00129 0.00000 -0.00245 83 7PY -0.01810 -0.00194 0.00264 0.00000 0.00617 84 7PZ 0.00000 0.00000 0.00000 -0.00244 0.00000 85 8PX -0.00440 -0.00246 0.00400 0.00000 0.00785 86 8PY 0.02547 0.00617 -0.00833 0.00000 -0.01978 87 8PZ 0.00000 0.00000 0.00000 0.00756 0.00000 88 9PX 0.00303 0.00476 -0.00695 0.00000 -0.01609 89 9PY -0.03335 -0.01163 0.01474 0.00000 0.03945 90 9PZ 0.00000 0.00000 0.00000 -0.01407 0.00000 91 10PX -0.00082 0.00801 -0.00776 0.00000 -0.02290 92 10PY -0.01968 -0.01546 0.01909 0.00000 0.04189 93 10PZ 0.00000 0.00000 0.00000 -0.01398 0.00000 94 11XX 0.01384 -0.00079 0.00059 0.00000 0.00400 95 11YY 0.04186 -0.00194 0.00245 0.00000 0.00797 96 11ZZ 0.03871 -0.00087 0.00161 0.00000 0.00410 97 11XY -0.01051 0.00032 -0.00054 0.00000 -0.00116 98 11XZ 0.00000 0.00000 0.00000 0.00073 0.00000 99 11YZ 0.00000 0.00000 0.00000 -0.00073 0.00000 100 12XX 0.00875 -0.00061 0.00066 0.00000 0.00847 101 12YY 0.00678 0.00184 -0.00269 0.00000 -0.00192 102 12ZZ 0.01125 0.00043 -0.00226 0.00000 0.00613 103 12XY 0.00577 0.00058 0.00046 0.00000 -0.00071 104 12XZ 0.00000 0.00000 0.00000 -0.00127 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00162 0.00000 26 27 28 29 30 26 8PY 2.42267 27 8PZ 0.00000 2.46438 28 9PX 0.00000 0.00000 0.76257 29 9PY -0.25166 0.00000 0.00000 0.55909 30 9PZ 0.00000 -0.32925 0.00000 0.00000 0.69702 31 10PX 0.00000 0.00000 0.62587 0.00000 0.00000 32 10PY -0.21563 0.00000 0.00000 0.35842 0.00000 33 10PZ 0.00000 -0.33102 0.00000 0.00000 0.57508 34 11XX -0.00466 0.00000 0.00000 0.00123 0.00000 35 11YY -0.02728 0.00000 0.00000 0.04411 0.00000 36 11ZZ -0.00540 0.00000 0.00000 0.00259 0.00000 37 11XY 0.00000 0.00000 0.00671 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 -0.00652 0.00000 0.00000 0.01169 40 12XX -0.01238 0.00000 0.00000 0.01149 0.00000 41 12YY 0.02789 0.00000 0.00000 -0.06364 0.00000 42 12ZZ -0.01019 0.00000 0.00000 0.00689 0.00000 43 12XY 0.00000 0.00000 -0.02454 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.02226 0.00000 0.00000 -0.03930 46 3 Br 1S 0.00125 0.00000 -0.00307 -0.00285 0.00000 47 2S -0.00816 0.00000 0.01980 0.01757 0.00000 48 3S 0.00958 0.00000 -0.02309 -0.01922 0.00000 49 4S 0.01726 0.00000 -0.03878 -0.03387 0.00000 50 5S -0.01512 0.00000 0.04449 0.03173 0.00000 51 6S -0.01655 0.00000 0.02737 0.01930 0.00000 52 7PX -0.00400 0.00000 0.00420 0.00663 0.00000 53 7PY -0.00833 0.00000 0.01131 0.01530 0.00000 54 7PZ 0.00000 0.00756 0.00000 0.00000 -0.01407 55 8PX 0.01240 0.00000 -0.01406 -0.02182 0.00000 56 8PY 0.02643 0.00000 -0.03828 -0.05147 0.00000 57 8PZ 0.00000 -0.02341 0.00000 0.00000 0.04348 58 9PX -0.02299 0.00000 0.02940 0.04145 0.00000 59 9PY -0.04944 0.00000 0.07763 0.09815 0.00000 60 9PZ 0.00000 0.04348 0.00000 0.00000 -0.08065 61 10PX -0.01862 0.00000 0.04005 0.03077 0.00000 62 10PY -0.05115 0.00000 0.07704 0.09493 0.00000 63 10PZ 0.00000 0.04571 0.00000 0.00000 -0.08526 64 11XX -0.00150 0.00000 0.00839 0.00367 0.00000 65 11YY -0.00734 0.00000 0.01544 0.01418 0.00000 66 11ZZ -0.00409 0.00000 0.00865 0.00897 0.00000 67 11XY -0.00198 0.00000 0.00210 0.00313 0.00000 68 11XZ 0.00000 0.00204 0.00000 0.00000 -0.00379 69 11YZ 0.00000 0.00228 0.00000 0.00000 -0.00411 70 12XX -0.00607 0.00000 0.01823 0.01327 0.00000 71 12YY 0.00497 0.00000 -0.00176 -0.00724 0.00000 72 12ZZ -0.00078 0.00000 0.01419 0.00467 0.00000 73 12XY 0.00354 0.00000 0.00100 -0.00677 0.00000 74 12XZ 0.00000 -0.00213 0.00000 0.00000 0.00304 75 12YZ 0.00000 -0.00493 0.00000 0.00000 0.00886 76 4 Br 1S 0.00125 0.00000 0.00307 -0.00285 0.00000 77 2S -0.00816 0.00000 -0.01980 0.01757 0.00000 78 3S 0.00958 0.00000 0.02309 -0.01922 0.00000 79 4S 0.01726 0.00000 0.03878 -0.03387 0.00000 80 5S -0.01512 0.00000 -0.04449 0.03173 0.00000 81 6S -0.01655 0.00000 -0.02737 0.01930 0.00000 82 7PX 0.00400 0.00000 0.00420 -0.00663 0.00000 83 7PY -0.00833 0.00000 -0.01131 0.01530 0.00000 84 7PZ 0.00000 0.00756 0.00000 0.00000 -0.01407 85 8PX -0.01240 0.00000 -0.01406 0.02182 0.00000 86 8PY 0.02643 0.00000 0.03828 -0.05147 0.00000 87 8PZ 0.00000 -0.02341 0.00000 0.00000 0.04348 88 9PX 0.02299 0.00000 0.02940 -0.04145 0.00000 89 9PY -0.04944 0.00000 -0.07763 0.09815 0.00000 90 9PZ 0.00000 0.04348 0.00000 0.00000 -0.08065 91 10PX 0.01862 0.00000 0.04005 -0.03077 0.00000 92 10PY -0.05115 0.00000 -0.07704 0.09493 0.00000 93 10PZ 0.00000 0.04571 0.00000 0.00000 -0.08526 94 11XX -0.00150 0.00000 -0.00839 0.00367 0.00000 95 11YY -0.00734 0.00000 -0.01544 0.01418 0.00000 96 11ZZ -0.00409 0.00000 -0.00865 0.00897 0.00000 97 11XY 0.00198 0.00000 0.00210 -0.00313 0.00000 98 11XZ 0.00000 -0.00204 0.00000 0.00000 0.00379 99 11YZ 0.00000 0.00228 0.00000 0.00000 -0.00411 100 12XX -0.00607 0.00000 -0.01823 0.01327 0.00000 101 12YY 0.00497 0.00000 0.00176 -0.00724 0.00000 102 12ZZ -0.00078 0.00000 -0.01419 0.00467 0.00000 103 12XY -0.00354 0.00000 0.00100 0.00677 0.00000 104 12XZ 0.00000 0.00213 0.00000 0.00000 -0.00304 105 12YZ 0.00000 -0.00493 0.00000 0.00000 0.00886 31 32 33 34 35 31 10PX 0.51712 32 10PY 0.00000 0.23957 33 10PZ 0.00000 0.00000 0.47834 34 11XX 0.00000 0.04584 0.00000 2.69075 35 11YY 0.00000 0.05121 0.00000 -0.28468 2.68767 36 11ZZ 0.00000 0.04657 0.00000 -0.28343 -0.28455 37 11XY 0.00088 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00827 0.00000 0.00000 40 12XX 0.00000 0.01893 0.00000 0.25288 0.17402 41 12YY 0.00000 -0.02856 0.00000 0.18802 0.23905 42 12ZZ 0.00000 0.01518 0.00000 0.19221 0.17596 43 12XY -0.01950 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 -0.03190 0.00000 0.00000 46 3 Br 1S -0.00270 0.00304 0.00000 0.00129 0.00115 47 2S 0.01667 -0.01235 0.00000 -0.00846 -0.00747 48 3S -0.01843 0.00425 0.00000 0.00656 0.00528 49 4S -0.03046 0.00384 0.00000 0.00855 0.00586 50 5S 0.03409 0.01938 0.00000 -0.01027 -0.00637 51 6S 0.01745 0.00913 0.00000 0.02697 0.02872 52 7PX 0.00627 0.00675 0.00000 -0.00066 -0.00061 53 7PY 0.01445 0.02083 0.00000 -0.00201 -0.00187 54 7PZ 0.00000 0.00000 -0.01398 0.00000 0.00000 55 8PX -0.01788 -0.01572 0.00000 0.00075 0.00092 56 8PY -0.03899 -0.05616 0.00000 0.00748 0.00730 57 8PZ 0.00000 0.00000 0.04571 0.00000 0.00000 58 9PX 0.03453 0.02758 0.00000 -0.00192 -0.00163 59 9PY 0.07385 0.10046 0.00000 -0.01508 -0.01448 60 9PZ 0.00000 0.00000 -0.08526 0.00000 0.00000 61 10PX 0.03963 0.01866 0.00000 0.00773 0.00651 62 10PY 0.07038 0.09104 0.00000 -0.00920 -0.00408 63 10PZ 0.00000 0.00000 -0.08515 0.00000 0.00000 64 11XX 0.00599 -0.00163 0.00000 -0.00488 -0.00424 65 11YY 0.01263 -0.00406 0.00000 -0.00552 -0.00486 66 11ZZ 0.00795 -0.00667 0.00000 -0.00495 -0.00494 67 11XY -0.00115 -0.00182 0.00000 0.00003 0.00041 68 11XZ 0.00000 0.00000 -0.00096 0.00000 0.00000 69 11YZ 0.00000 0.00000 -0.00273 0.00000 0.00000 70 12XX 0.01558 0.00690 0.00000 -0.00417 -0.00485 71 12YY -0.00093 -0.00637 0.00000 -0.00589 -0.00512 72 12ZZ 0.01146 -0.00016 0.00000 -0.00770 -0.00655 73 12XY 0.00178 -0.00198 0.00000 -0.00047 -0.00006 74 12XZ 0.00000 0.00000 0.00122 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00674 0.00000 0.00000 76 4 Br 1S 0.00270 0.00304 0.00000 0.00129 0.00115 77 2S -0.01667 -0.01235 0.00000 -0.00846 -0.00747 78 3S 0.01843 0.00425 0.00000 0.00656 0.00528 79 4S 0.03046 0.00384 0.00000 0.00855 0.00586 80 5S -0.03409 0.01938 0.00000 -0.01027 -0.00637 81 6S -0.01745 0.00913 0.00000 0.02697 0.02872 82 7PX 0.00627 -0.00675 0.00000 0.00066 0.00061 83 7PY -0.01445 0.02083 0.00000 -0.00201 -0.00187 84 7PZ 0.00000 0.00000 -0.01398 0.00000 0.00000 85 8PX -0.01788 0.01572 0.00000 -0.00075 -0.00092 86 8PY 0.03899 -0.05616 0.00000 0.00748 0.00730 87 8PZ 0.00000 0.00000 0.04571 0.00000 0.00000 88 9PX 0.03453 -0.02758 0.00000 0.00192 0.00163 89 9PY -0.07385 0.10046 0.00000 -0.01508 -0.01448 90 9PZ 0.00000 0.00000 -0.08526 0.00000 0.00000 91 10PX 0.03963 -0.01866 0.00000 -0.00773 -0.00651 92 10PY -0.07038 0.09104 0.00000 -0.00920 -0.00408 93 10PZ 0.00000 0.00000 -0.08515 0.00000 0.00000 94 11XX -0.00599 -0.00163 0.00000 -0.00488 -0.00424 95 11YY -0.01263 -0.00406 0.00000 -0.00552 -0.00486 96 11ZZ -0.00795 -0.00667 0.00000 -0.00495 -0.00494 97 11XY -0.00115 0.00182 0.00000 -0.00003 -0.00041 98 11XZ 0.00000 0.00000 0.00096 0.00000 0.00000 99 11YZ 0.00000 0.00000 -0.00273 0.00000 0.00000 100 12XX -0.01558 0.00690 0.00000 -0.00417 -0.00485 101 12YY 0.00093 -0.00637 0.00000 -0.00589 -0.00512 102 12ZZ -0.01146 -0.00016 0.00000 -0.00770 -0.00655 103 12XY 0.00178 0.00198 0.00000 0.00047 0.00006 104 12XZ 0.00000 0.00000 -0.00122 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00674 0.00000 0.00000 36 37 38 39 40 36 11ZZ 2.69077 37 11XY 0.00000 1.98198 38 11XZ 0.00000 0.00000 1.98282 39 11YZ 0.00000 0.00000 0.00000 1.98224 40 12XX 0.18977 0.00000 0.00000 0.00000 0.06149 41 12YY 0.18778 0.00000 0.00000 0.00000 0.05841 42 12ZZ 0.25509 0.00000 0.00000 0.00000 0.06076 43 12XY 0.00000 0.04502 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.04190 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.04348 0.00000 46 3 Br 1S 0.00110 0.00003 0.00000 0.00000 0.00278 47 2S -0.00754 -0.00029 0.00000 0.00000 -0.01347 48 3S 0.00595 0.00047 0.00000 0.00000 0.00875 49 4S 0.00699 0.00051 0.00000 0.00000 0.01235 50 5S -0.01350 -0.00538 0.00000 0.00000 -0.00093 51 6S 0.03871 0.01926 0.00000 0.00000 0.01160 52 7PX -0.00096 -0.00067 0.00000 0.00000 0.00047 53 7PY -0.00156 -0.00123 0.00000 0.00000 0.00219 54 7PZ 0.00000 0.00000 0.00026 0.00100 0.00000 55 8PX 0.00150 0.00210 0.00000 0.00000 0.00031 56 8PY 0.00560 0.00418 0.00000 0.00000 0.00035 57 8PZ 0.00000 0.00000 -0.00095 -0.00290 0.00000 58 9PX -0.00345 -0.00361 0.00000 0.00000 -0.00133 59 9PY -0.01198 -0.00737 0.00000 0.00000 -0.00364 60 9PZ 0.00000 0.00000 0.00167 0.00534 0.00000 61 10PX 0.00975 0.00321 0.00000 0.00000 0.00229 62 10PY -0.00355 -0.00131 0.00000 0.00000 -0.00083 63 10PZ 0.00000 0.00000 0.00188 0.00219 0.00000 64 11XX -0.00461 -0.00024 0.00000 0.00000 -0.00328 65 11YY -0.00528 -0.00017 0.00000 0.00000 -0.00684 66 11ZZ -0.00451 -0.00044 0.00000 0.00000 -0.00743 67 11XY -0.00021 0.00016 0.00000 0.00000 -0.00112 68 11XZ 0.00000 0.00000 -0.00003 -0.00009 0.00000 69 11YZ 0.00000 0.00000 -0.00004 -0.00010 0.00000 70 12XX -0.00556 -0.00145 0.00000 0.00000 -0.00268 71 12YY -0.00755 -0.00192 0.00000 0.00000 -0.00326 72 12ZZ -0.01005 -0.00189 0.00000 0.00000 -0.00364 73 12XY 0.00050 0.00072 0.00000 0.00000 -0.00025 74 12XZ 0.00000 0.00000 0.00007 -0.00014 0.00000 75 12YZ 0.00000 0.00000 0.00012 0.00011 0.00000 76 4 Br 1S 0.00110 -0.00003 0.00000 0.00000 0.00278 77 2S -0.00754 0.00029 0.00000 0.00000 -0.01347 78 3S 0.00595 -0.00047 0.00000 0.00000 0.00875 79 4S 0.00699 -0.00051 0.00000 0.00000 0.01235 80 5S -0.01350 0.00538 0.00000 0.00000 -0.00093 81 6S 0.03871 -0.01926 0.00000 0.00000 0.01160 82 7PX 0.00096 -0.00067 0.00000 0.00000 -0.00047 83 7PY -0.00156 0.00123 0.00000 0.00000 0.00219 84 7PZ 0.00000 0.00000 -0.00026 0.00100 0.00000 85 8PX -0.00150 0.00210 0.00000 0.00000 -0.00031 86 8PY 0.00560 -0.00418 0.00000 0.00000 0.00035 87 8PZ 0.00000 0.00000 0.00095 -0.00290 0.00000 88 9PX 0.00345 -0.00361 0.00000 0.00000 0.00133 89 9PY -0.01198 0.00737 0.00000 0.00000 -0.00364 90 9PZ 0.00000 0.00000 -0.00167 0.00534 0.00000 91 10PX -0.00975 0.00321 0.00000 0.00000 -0.00229 92 10PY -0.00355 0.00131 0.00000 0.00000 -0.00083 93 10PZ 0.00000 0.00000 -0.00188 0.00219 0.00000 94 11XX -0.00461 0.00024 0.00000 0.00000 -0.00328 95 11YY -0.00528 0.00017 0.00000 0.00000 -0.00684 96 11ZZ -0.00451 0.00044 0.00000 0.00000 -0.00743 97 11XY 0.00021 0.00016 0.00000 0.00000 0.00112 98 11XZ 0.00000 0.00000 -0.00003 0.00009 0.00000 99 11YZ 0.00000 0.00000 0.00004 -0.00010 0.00000 100 12XX -0.00556 0.00145 0.00000 0.00000 -0.00268 101 12YY -0.00755 0.00192 0.00000 0.00000 -0.00326 102 12ZZ -0.01005 0.00189 0.00000 0.00000 -0.00364 103 12XY -0.00050 0.00072 0.00000 0.00000 0.00025 104 12XZ 0.00000 0.00000 0.00007 0.00014 0.00000 105 12YZ 0.00000 0.00000 -0.00012 0.00011 0.00000 41 42 43 44 45 41 12YY 0.07053 42 12ZZ 0.05987 0.06315 43 12XY 0.00000 0.00000 0.00308 44 12XZ 0.00000 0.00000 0.00000 0.00098 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00368 46 3 Br 1S 0.00212 0.00383 0.00028 0.00000 0.00000 47 2S -0.01110 -0.01871 -0.00144 0.00000 0.00000 48 3S 0.00854 0.01271 0.00119 0.00000 0.00000 49 4S 0.01304 0.01856 0.00185 0.00000 0.00000 50 5S -0.00623 -0.00267 -0.00023 0.00000 0.00000 51 6S 0.00393 0.01125 -0.00387 0.00000 0.00000 52 7PX 0.00067 0.00175 0.00118 0.00000 0.00000 53 7PY -0.00012 0.00150 0.00176 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 -0.00076 -0.00191 55 8PX -0.00263 -0.00239 -0.00390 0.00000 0.00000 56 8PY 0.00588 0.00569 -0.00783 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00320 0.00431 58 9PX 0.00434 0.00306 0.00707 0.00000 0.00000 59 9PY -0.01364 -0.01463 0.01504 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 -0.00616 -0.00707 61 10PX 0.00458 0.00587 0.00292 0.00000 0.00000 62 10PY -0.01212 -0.00984 0.01019 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 -0.00522 -0.00443 64 11XX -0.00419 -0.00542 -0.00049 0.00000 0.00000 65 11YY -0.00572 -0.00883 -0.00077 0.00000 0.00000 66 11ZZ -0.00568 -0.01005 -0.00074 0.00000 0.00000 67 11XY -0.00052 -0.00037 0.00053 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00011 -0.00012 69 11YZ 0.00000 0.00000 0.00000 0.00014 0.00007 70 12XX -0.00235 -0.00322 0.00000 0.00000 0.00000 71 12YY -0.00164 -0.00436 0.00074 0.00000 0.00000 72 12ZZ -0.00394 -0.00456 -0.00087 0.00000 0.00000 73 12XY 0.00160 -0.00059 0.00129 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 -0.00019 -0.00106 75 12YZ 0.00000 0.00000 0.00000 -0.00017 -0.00091 76 4 Br 1S 0.00212 0.00383 -0.00028 0.00000 0.00000 77 2S -0.01110 -0.01871 0.00144 0.00000 0.00000 78 3S 0.00854 0.01271 -0.00119 0.00000 0.00000 79 4S 0.01304 0.01856 -0.00185 0.00000 0.00000 80 5S -0.00623 -0.00267 0.00023 0.00000 0.00000 81 6S 0.00393 0.01125 0.00387 0.00000 0.00000 82 7PX -0.00067 -0.00175 0.00118 0.00000 0.00000 83 7PY -0.00012 0.00150 -0.00176 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00076 -0.00191 85 8PX 0.00263 0.00239 -0.00390 0.00000 0.00000 86 8PY 0.00588 0.00569 0.00783 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.00320 0.00431 88 9PX -0.00434 -0.00306 0.00707 0.00000 0.00000 89 9PY -0.01364 -0.01463 -0.01504 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00616 -0.00707 91 10PX -0.00458 -0.00587 0.00292 0.00000 0.00000 92 10PY -0.01212 -0.00984 -0.01019 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00522 -0.00443 94 11XX -0.00419 -0.00542 0.00049 0.00000 0.00000 95 11YY -0.00572 -0.00883 0.00077 0.00000 0.00000 96 11ZZ -0.00568 -0.01005 0.00074 0.00000 0.00000 97 11XY 0.00052 0.00037 0.00053 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00011 0.00012 99 11YZ 0.00000 0.00000 0.00000 -0.00014 0.00007 100 12XX -0.00235 -0.00322 0.00000 0.00000 0.00000 101 12YY -0.00164 -0.00436 -0.00074 0.00000 0.00000 102 12ZZ -0.00394 -0.00456 0.00087 0.00000 0.00000 103 12XY -0.00160 0.00059 0.00129 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 -0.00019 0.00106 105 12YZ 0.00000 0.00000 0.00000 0.00017 -0.00091 46 47 48 49 50 46 3 Br 1S 2.39676 47 2S -1.27249 4.72988 48 3S 0.48180 -2.55026 1.97366 49 4S 0.74632 -3.77272 2.95643 4.46266 50 5S 0.15738 -0.60049 0.12936 0.01528 0.99028 51 6S 0.16433 -0.67765 0.26237 0.26665 0.69860 52 7PX 0.00059 -0.00770 0.01400 0.01560 -0.01267 53 7PY 0.00034 -0.00445 0.00808 0.00901 -0.00732 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00251 0.01825 -0.02484 -0.03973 0.02514 56 8PY -0.00145 0.01054 -0.01434 -0.02294 0.01452 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00283 -0.02356 0.03436 0.06758 -0.03970 59 9PY 0.00163 -0.01360 0.01984 0.03902 -0.02292 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.01818 -0.09383 0.07624 0.12577 -0.02832 62 10PY 0.01050 -0.05417 0.04402 0.07261 -0.01635 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.38695 1.78338 -1.10189 -1.63827 -0.19231 65 11YY -0.38699 1.78409 -1.10316 -1.64027 -0.17871 66 11ZZ -0.38689 1.78402 -1.10401 -1.64001 -0.17268 67 11XY 0.00004 -0.00071 0.00127 0.00200 -0.01361 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.10741 0.50690 -0.33125 -0.49472 -0.03388 71 12YY -0.10826 0.50934 -0.32993 -0.49100 -0.04656 72 12ZZ -0.10948 0.51508 -0.33368 -0.49656 -0.04752 73 12XY 0.00085 -0.00243 -0.00132 -0.00372 0.01267 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00007 0.00032 -0.00142 -0.00108 0.00533 77 2S 0.00032 -0.00547 0.00912 0.00929 -0.02540 78 3S -0.00142 0.00912 -0.00805 -0.00962 0.01901 79 4S -0.00108 0.00929 -0.00962 -0.01109 0.03078 80 5S 0.00533 -0.02540 0.01901 0.03078 -0.00938 81 6S -0.01543 0.07472 -0.05112 -0.07707 0.00079 82 7PX -0.00059 0.00380 -0.00432 -0.00827 0.00327 83 7PY -0.00023 0.00122 -0.00112 -0.00252 0.00350 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00181 -0.01193 0.01411 0.02498 -0.02413 86 8PY 0.00065 -0.00434 0.00529 0.00875 -0.01157 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00400 0.02511 -0.02819 -0.04872 0.04973 89 9PY -0.00123 0.00836 -0.01038 -0.01665 0.02266 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00129 -0.00236 -0.00554 -0.01191 0.03383 92 10PY -0.00386 0.02061 -0.01809 -0.02829 0.01983 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00121 -0.00793 0.00595 0.00691 -0.01138 95 11YY 0.00123 -0.00799 0.00589 0.00749 -0.00526 96 11ZZ 0.00110 -0.00754 0.00595 0.00699 -0.01350 97 11XY 0.00008 -0.00064 0.00087 0.00160 -0.00464 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00250 -0.01277 0.00949 0.01426 -0.00507 101 12YY 0.00240 -0.01180 0.00781 0.01113 -0.00208 102 12ZZ 0.00383 -0.01871 0.01271 0.01856 -0.00267 103 12XY 0.00047 -0.00191 0.00070 0.00058 0.00254 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 6S 0.56531 52 7PX 0.00488 2.30134 53 7PY 0.00282 -0.00292 2.30471 54 7PZ 0.00000 0.00000 0.00000 2.30459 55 8PX 0.07298 -0.85454 0.00872 0.00000 2.43754 56 8PY 0.04213 0.00872 -0.86461 0.00000 -0.02574 57 8PZ 0.00000 0.00000 0.00000 -0.86399 0.00000 58 9PX -0.16472 0.04721 -0.01717 0.00000 -0.27958 59 9PY -0.09510 -0.01717 0.06704 0.00000 0.04837 60 9PZ 0.00000 0.00000 0.00000 0.06628 0.00000 61 10PX -0.09695 0.10217 -0.01820 0.00000 -0.25102 62 10PY -0.05597 -0.01820 0.12318 0.00000 0.06130 63 10PZ 0.00000 0.00000 0.00000 0.12496 0.00000 64 11XX -0.20263 -0.01182 -0.00569 0.00000 0.02010 65 11YY -0.23759 -0.00770 -0.00558 0.00000 0.00756 66 11ZZ -0.25584 -0.00677 -0.00391 0.00000 0.00468 67 11XY 0.03496 -0.00281 -0.00238 0.00000 0.00887 68 11XZ 0.00000 0.00000 0.00000 -0.00193 0.00000 69 11YZ 0.00000 0.00000 0.00000 -0.00111 0.00000 70 12XX -0.07024 -0.00281 -0.00628 0.00000 -0.02071 71 12YY -0.06819 -0.01152 -0.00200 0.00000 0.00728 72 12ZZ -0.06494 -0.01158 -0.00669 0.00000 0.00882 73 12XY -0.00205 0.00334 0.00503 0.00000 -0.01392 74 12XZ 0.00000 0.00000 0.00000 0.00695 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00402 0.00000 76 4 Br 1S -0.01543 0.00059 -0.00023 0.00000 -0.00181 77 2S 0.07472 -0.00380 0.00122 0.00000 0.01193 78 3S -0.05112 0.00432 -0.00112 0.00000 -0.01411 79 4S -0.07707 0.00827 -0.00252 0.00000 -0.02498 80 5S 0.00079 -0.00327 0.00350 0.00000 0.02413 81 6S 0.00190 -0.01827 0.00455 0.00000 0.02426 82 7PX 0.01827 0.00357 -0.00032 0.00000 -0.01127 83 7PY 0.00455 0.00032 -0.00016 0.00000 -0.00109 84 7PZ 0.00000 0.00000 0.00000 -0.00244 0.00000 85 8PX -0.02426 -0.01127 0.00109 0.00000 0.03572 86 8PY -0.00892 -0.00108 0.00048 0.00000 0.00369 87 8PZ 0.00000 0.00000 0.00000 0.00756 0.00000 88 9PX 0.03039 0.02029 -0.00266 0.00000 -0.06814 89 9PY 0.01405 0.00202 -0.00079 0.00000 -0.00706 90 9PZ 0.00000 0.00000 0.00000 -0.01407 0.00000 91 10PX 0.01663 0.02637 -0.00485 0.00000 -0.07028 92 10PY 0.01055 0.00285 0.00073 0.00000 -0.00874 93 10PZ 0.00000 0.00000 0.00000 -0.01398 0.00000 94 11XX 0.04273 -0.00302 0.00044 0.00000 0.01030 95 11YY 0.01296 -0.00098 0.00040 0.00000 0.00333 96 11ZZ 0.03871 -0.00183 -0.00005 0.00000 0.00560 97 11XY 0.00876 -0.00078 0.00003 0.00000 0.00237 98 11XZ 0.00000 0.00000 0.00000 0.00100 0.00000 99 11YZ 0.00000 0.00000 0.00000 -0.00027 0.00000 100 12XX 0.00294 0.00230 0.00041 0.00000 -0.00360 101 12YY 0.01259 0.00007 -0.00046 0.00000 0.00784 102 12ZZ 0.01125 0.00217 0.00076 0.00000 0.00374 103 12XY 0.00190 0.00201 -0.00059 0.00000 -0.00603 104 12XZ 0.00000 0.00000 0.00000 -0.00204 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00029 0.00000 56 57 58 59 60 56 8PY 2.46726 57 8PZ 0.00000 2.46438 58 9PX 0.04837 0.00000 0.60996 59 9PY -0.33544 0.00000 -0.08811 0.71170 60 9PZ 0.00000 -0.32925 0.00000 0.00000 0.69702 61 10PX 0.06130 0.00000 0.42528 -0.11581 0.00000 62 10PY -0.32180 0.00000 -0.11581 0.55901 0.00000 63 10PZ 0.00000 -0.33102 0.00000 0.00000 0.57508 64 11XX 0.00843 0.00000 -0.03143 -0.01234 0.00000 65 11YY 0.00754 0.00000 -0.00784 -0.01033 0.00000 66 11ZZ 0.00270 0.00000 -0.00225 -0.00130 0.00000 67 11XY 0.00724 0.00000 -0.01689 -0.01362 0.00000 68 11XZ 0.00000 0.00565 0.00000 0.00000 -0.01013 69 11YZ 0.00000 0.00326 0.00000 0.00000 -0.00585 70 12XX 0.00022 0.00000 0.04805 0.00649 0.00000 71 12YY -0.00798 0.00000 -0.00289 0.01958 0.00000 72 12ZZ 0.00509 0.00000 -0.00597 -0.00344 0.00000 73 12XY -0.01616 0.00000 0.02640 0.02941 0.00000 74 12XZ 0.00000 -0.01928 0.00000 0.00000 0.03404 75 12YZ 0.00000 -0.01113 0.00000 0.00000 0.01965 76 4 Br 1S 0.00065 0.00000 0.00400 -0.00123 0.00000 77 2S -0.00434 0.00000 -0.02511 0.00836 0.00000 78 3S 0.00529 0.00000 0.02819 -0.01038 0.00000 79 4S 0.00875 0.00000 0.04872 -0.01665 0.00000 80 5S -0.01157 0.00000 -0.04973 0.02266 0.00000 81 6S -0.00892 0.00000 -0.03039 0.01405 0.00000 82 7PX 0.00108 0.00000 0.02029 -0.00202 0.00000 83 7PY 0.00048 0.00000 0.00266 -0.00079 0.00000 84 7PZ 0.00000 0.00756 0.00000 0.00000 -0.01407 85 8PX -0.00369 0.00000 -0.06814 0.00706 0.00000 86 8PY -0.00144 0.00000 -0.00940 0.00261 0.00000 87 8PZ 0.00000 -0.02341 0.00000 0.00000 0.04348 88 9PX 0.00940 0.00000 0.13253 -0.01809 0.00000 89 9PY 0.00261 0.00000 0.01809 -0.00497 0.00000 90 9PZ 0.00000 0.04348 0.00000 0.00000 -0.08065 91 10PX 0.01453 0.00000 0.12790 -0.02633 0.00000 92 10PY -0.00376 0.00000 0.01995 0.00709 0.00000 93 10PZ 0.00000 0.04571 0.00000 0.00000 -0.08526 94 11XX -0.00311 0.00000 -0.01967 0.00626 0.00000 95 11YY -0.00283 0.00000 -0.00771 0.00545 0.00000 96 11ZZ -0.00150 0.00000 -0.01209 0.00300 0.00000 97 11XY -0.00025 0.00000 -0.00443 0.00030 0.00000 98 11XZ 0.00000 -0.00299 0.00000 0.00000 0.00546 99 11YZ 0.00000 0.00063 0.00000 0.00000 -0.00123 100 12XX -0.00349 0.00000 0.00424 0.00705 0.00000 101 12YY -0.00164 0.00000 -0.01769 0.00419 0.00000 102 12ZZ -0.00492 0.00000 -0.01114 0.00996 0.00000 103 12XY 0.00293 0.00000 0.01120 -0.00565 0.00000 104 12XZ 0.00000 0.00533 0.00000 0.00000 -0.00920 105 12YZ 0.00000 0.00062 0.00000 0.00000 -0.00180 61 62 63 64 65 61 10PX 0.30895 62 10PY -0.12018 0.44773 63 10PZ 0.00000 0.00000 0.47834 64 11XX -0.04351 -0.02436 0.00000 2.68810 65 11YY -0.04053 -0.02416 0.00000 -0.28434 2.68964 66 11ZZ -0.04033 -0.02329 0.00000 -0.28427 -0.28371 67 11XY -0.00211 -0.00172 0.00000 -0.00054 -0.00100 68 11XZ 0.00000 0.00000 -0.00716 0.00000 0.00000 69 11YZ 0.00000 0.00000 -0.00413 0.00000 0.00000 70 12XX 0.02176 -0.00432 0.00000 0.24348 0.18355 71 12YY -0.01342 0.00914 0.00000 0.17655 0.25039 72 12ZZ -0.01315 -0.00759 0.00000 0.18002 0.18815 73 12XY 0.01569 0.02031 0.00000 -0.00060 0.00069 74 12XZ 0.00000 0.00000 0.02762 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.01595 0.00000 0.00000 76 4 Br 1S -0.00129 -0.00386 0.00000 0.00121 0.00123 77 2S 0.00236 0.02061 0.00000 -0.00793 -0.00799 78 3S 0.00554 -0.01809 0.00000 0.00595 0.00589 79 4S 0.01191 -0.02829 0.00000 0.00691 0.00749 80 5S -0.03383 0.01983 0.00000 -0.01138 -0.00526 81 6S -0.01663 0.01055 0.00000 0.04273 0.01296 82 7PX 0.02637 -0.00285 0.00000 0.00302 0.00098 83 7PY 0.00485 0.00073 0.00000 0.00044 0.00040 84 7PZ 0.00000 0.00000 -0.01398 0.00000 0.00000 85 8PX -0.07028 0.00874 0.00000 -0.01030 -0.00333 86 8PY -0.01453 -0.00376 0.00000 -0.00311 -0.00283 87 8PZ 0.00000 0.00000 0.04571 0.00000 0.00000 88 9PX 0.12790 -0.01995 0.00000 0.01967 0.00771 89 9PY 0.02633 0.00709 0.00000 0.00626 0.00545 90 9PZ 0.00000 0.00000 -0.08526 0.00000 0.00000 91 10PX 0.11674 -0.02586 0.00000 0.00088 0.00350 92 10PY 0.02586 0.01393 0.00000 0.01116 0.00781 93 10PZ 0.00000 0.00000 -0.08515 0.00000 0.00000 94 11XX -0.00088 0.01116 0.00000 -0.00468 -0.00505 95 11YY -0.00350 0.00781 0.00000 -0.00505 -0.00472 96 11ZZ 0.00180 0.01022 0.00000 -0.00527 -0.00462 97 11XY -0.00168 0.00353 0.00000 -0.00050 -0.00035 98 11XZ 0.00000 0.00000 0.00284 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00054 0.00000 0.00000 100 12XX 0.00166 0.00619 0.00000 -0.00622 -0.00468 101 12YY -0.00944 0.00623 0.00000 -0.00630 -0.00283 102 12ZZ -0.00559 0.01001 0.00000 -0.00826 -0.00599 103 12XY 0.00946 -0.00509 0.00000 -0.00068 -0.00005 104 12XZ 0.00000 0.00000 -0.00645 0.00000 0.00000 105 12YZ 0.00000 0.00000 -0.00231 0.00000 0.00000 66 67 68 69 70 66 11ZZ 2.69077 67 11XY -0.00056 1.98244 68 11XZ 0.00000 0.00000 1.98238 69 11YZ 0.00000 0.00000 -0.00025 1.98268 70 12XX 0.18828 -0.00760 0.00000 0.00000 0.06715 71 12YY 0.18927 -0.00631 0.00000 0.00000 0.05953 72 12ZZ 0.25509 -0.00812 0.00000 0.00000 0.06009 73 12XY -0.00100 0.04373 0.00000 0.00000 0.00301 74 12XZ 0.00000 0.00000 0.04308 0.00068 0.00000 75 12YZ 0.00000 0.00000 0.00068 0.04230 0.00000 76 4 Br 1S 0.00110 -0.00008 0.00000 0.00000 0.00250 77 2S -0.00754 0.00064 0.00000 0.00000 -0.01277 78 3S 0.00595 -0.00087 0.00000 0.00000 0.00949 79 4S 0.00699 -0.00160 0.00000 0.00000 0.01426 80 5S -0.01350 0.00464 0.00000 0.00000 -0.00507 81 6S 0.03871 -0.00876 0.00000 0.00000 0.00294 82 7PX 0.00183 -0.00078 0.00000 0.00000 -0.00230 83 7PY -0.00005 -0.00003 0.00000 0.00000 0.00041 84 7PZ 0.00000 0.00000 -0.00100 -0.00027 0.00000 85 8PX -0.00560 0.00237 0.00000 0.00000 0.00360 86 8PY -0.00150 0.00025 0.00000 0.00000 -0.00349 87 8PZ 0.00000 0.00000 0.00299 0.00063 0.00000 88 9PX 0.01209 -0.00443 0.00000 0.00000 -0.00424 89 9PY 0.00300 -0.00030 0.00000 0.00000 0.00705 90 9PZ 0.00000 0.00000 -0.00546 -0.00123 0.00000 91 10PX -0.00180 -0.00168 0.00000 0.00000 -0.00166 92 10PY 0.01022 -0.00353 0.00000 0.00000 0.00619 93 10PZ 0.00000 0.00000 -0.00284 0.00054 0.00000 94 11XX -0.00527 0.00050 0.00000 0.00000 -0.00622 95 11YY -0.00462 0.00035 0.00000 0.00000 -0.00468 96 11ZZ -0.00451 0.00023 0.00000 0.00000 -0.00668 97 11XY -0.00023 -0.00007 0.00000 0.00000 -0.00099 98 11XZ 0.00000 0.00000 -0.00014 -0.00002 0.00000 99 11YZ 0.00000 0.00000 0.00002 0.00001 0.00000 100 12XX -0.00668 0.00099 0.00000 0.00000 -0.00015 101 12YY -0.00643 0.00074 0.00000 0.00000 -0.00377 102 12ZZ -0.01005 0.00152 0.00000 0.00000 -0.00452 103 12XY -0.00124 0.00056 0.00000 0.00000 -0.00059 104 12XZ 0.00000 0.00000 0.00009 -0.00011 0.00000 105 12YZ 0.00000 0.00000 0.00015 0.00009 0.00000 71 72 73 74 75 71 12YY 0.06263 72 12ZZ 0.06054 0.06315 73 12XY 0.00152 -0.00045 0.00457 74 12XZ 0.00000 0.00000 0.00000 0.00300 75 12YZ 0.00000 0.00000 0.00000 0.00117 0.00166 76 4 Br 1S 0.00240 0.00383 -0.00047 0.00000 0.00000 77 2S -0.01180 -0.01871 0.00191 0.00000 0.00000 78 3S 0.00781 0.01271 -0.00070 0.00000 0.00000 79 4S 0.01113 0.01856 -0.00058 0.00000 0.00000 80 5S -0.00208 -0.00267 -0.00254 0.00000 0.00000 81 6S 0.01259 0.01125 -0.00190 0.00000 0.00000 82 7PX -0.00007 -0.00217 0.00201 0.00000 0.00000 83 7PY -0.00046 0.00076 0.00059 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00204 0.00029 85 8PX -0.00784 -0.00374 -0.00603 0.00000 0.00000 86 8PY -0.00164 -0.00492 -0.00293 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.00533 0.00062 88 9PX 0.01769 0.01114 0.01120 0.00000 0.00000 89 9PY 0.00419 0.00996 0.00565 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00920 -0.00180 91 10PX 0.00944 0.00559 0.00946 0.00000 0.00000 92 10PY 0.00623 0.01001 0.00509 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00645 -0.00231 94 11XX -0.00630 -0.00826 0.00068 0.00000 0.00000 95 11YY -0.00283 -0.00599 0.00005 0.00000 0.00000 96 11ZZ -0.00643 -0.01005 0.00124 0.00000 0.00000 97 11XY -0.00074 -0.00152 0.00056 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00009 -0.00015 99 11YZ 0.00000 0.00000 0.00000 0.00011 0.00009 100 12XX -0.00377 -0.00452 0.00059 0.00000 0.00000 101 12YY -0.00223 -0.00306 0.00003 0.00000 0.00000 102 12ZZ -0.00306 -0.00456 0.00028 0.00000 0.00000 103 12XY -0.00003 -0.00028 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 -0.00126 -0.00045 105 12YZ 0.00000 0.00000 0.00000 0.00045 0.00016 76 77 78 79 80 76 4 Br 1S 2.39676 77 2S -1.27249 4.72988 78 3S 0.48180 -2.55026 1.97366 79 4S 0.74632 -3.77272 2.95643 4.46266 80 5S 0.15738 -0.60049 0.12936 0.01528 0.99028 81 6S 0.16433 -0.67765 0.26237 0.26665 0.69860 82 7PX -0.00059 0.00770 -0.01400 -0.01560 0.01267 83 7PY 0.00034 -0.00445 0.00808 0.00901 -0.00732 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00251 -0.01825 0.02484 0.03973 -0.02514 86 8PY -0.00145 0.01054 -0.01434 -0.02294 0.01452 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00283 0.02356 -0.03436 -0.06758 0.03970 89 9PY 0.00163 -0.01360 0.01984 0.03902 -0.02292 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.01818 0.09383 -0.07624 -0.12577 0.02832 92 10PY 0.01050 -0.05417 0.04402 0.07261 -0.01635 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.38695 1.78338 -1.10189 -1.63827 -0.19231 95 11YY -0.38699 1.78409 -1.10316 -1.64027 -0.17871 96 11ZZ -0.38689 1.78402 -1.10401 -1.64001 -0.17268 97 11XY -0.00004 0.00071 -0.00127 -0.00200 0.01361 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.10741 0.50690 -0.33125 -0.49472 -0.03388 101 12YY -0.10826 0.50934 -0.32993 -0.49100 -0.04656 102 12ZZ -0.10948 0.51508 -0.33368 -0.49656 -0.04752 103 12XY -0.00085 0.00243 0.00132 0.00372 -0.01267 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 6S 0.56531 82 7PX -0.00488 2.30134 83 7PY 0.00282 0.00292 2.30471 84 7PZ 0.00000 0.00000 0.00000 2.30459 85 8PX -0.07298 -0.85454 -0.00872 0.00000 2.43754 86 8PY 0.04213 -0.00872 -0.86461 0.00000 0.02574 87 8PZ 0.00000 0.00000 0.00000 -0.86399 0.00000 88 9PX 0.16472 0.04721 0.01717 0.00000 -0.27958 89 9PY -0.09510 0.01717 0.06704 0.00000 -0.04837 90 9PZ 0.00000 0.00000 0.00000 0.06628 0.00000 91 10PX 0.09695 0.10217 0.01820 0.00000 -0.25102 92 10PY -0.05597 0.01820 0.12318 0.00000 -0.06130 93 10PZ 0.00000 0.00000 0.00000 0.12496 0.00000 94 11XX -0.20263 0.01182 -0.00569 0.00000 -0.02010 95 11YY -0.23759 0.00770 -0.00558 0.00000 -0.00756 96 11ZZ -0.25584 0.00677 -0.00391 0.00000 -0.00468 97 11XY -0.03496 -0.00281 0.00238 0.00000 0.00887 98 11XZ 0.00000 0.00000 0.00000 0.00193 0.00000 99 11YZ 0.00000 0.00000 0.00000 -0.00111 0.00000 100 12XX -0.07024 0.00281 -0.00628 0.00000 0.02071 101 12YY -0.06819 0.01152 -0.00200 0.00000 -0.00728 102 12ZZ -0.06494 0.01158 -0.00669 0.00000 -0.00882 103 12XY 0.00205 0.00334 -0.00503 0.00000 -0.01392 104 12XZ 0.00000 0.00000 0.00000 -0.00695 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00402 0.00000 86 87 88 89 90 86 8PY 2.46726 87 8PZ 0.00000 2.46438 88 9PX -0.04837 0.00000 0.60996 89 9PY -0.33544 0.00000 0.08811 0.71170 90 9PZ 0.00000 -0.32925 0.00000 0.00000 0.69702 91 10PX -0.06130 0.00000 0.42528 0.11581 0.00000 92 10PY -0.32180 0.00000 0.11581 0.55901 0.00000 93 10PZ 0.00000 -0.33102 0.00000 0.00000 0.57508 94 11XX 0.00843 0.00000 0.03143 -0.01234 0.00000 95 11YY 0.00754 0.00000 0.00784 -0.01033 0.00000 96 11ZZ 0.00270 0.00000 0.00225 -0.00130 0.00000 97 11XY -0.00724 0.00000 -0.01689 0.01362 0.00000 98 11XZ 0.00000 -0.00565 0.00000 0.00000 0.01013 99 11YZ 0.00000 0.00326 0.00000 0.00000 -0.00585 100 12XX 0.00022 0.00000 -0.04805 0.00649 0.00000 101 12YY -0.00798 0.00000 0.00289 0.01958 0.00000 102 12ZZ 0.00509 0.00000 0.00597 -0.00344 0.00000 103 12XY 0.01616 0.00000 0.02640 -0.02941 0.00000 104 12XZ 0.00000 0.01928 0.00000 0.00000 -0.03404 105 12YZ 0.00000 -0.01113 0.00000 0.00000 0.01965 91 92 93 94 95 91 10PX 0.30895 92 10PY 0.12018 0.44773 93 10PZ 0.00000 0.00000 0.47834 94 11XX 0.04351 -0.02436 0.00000 2.68810 95 11YY 0.04053 -0.02416 0.00000 -0.28434 2.68964 96 11ZZ 0.04033 -0.02329 0.00000 -0.28427 -0.28371 97 11XY -0.00211 0.00172 0.00000 0.00054 0.00100 98 11XZ 0.00000 0.00000 0.00716 0.00000 0.00000 99 11YZ 0.00000 0.00000 -0.00413 0.00000 0.00000 100 12XX -0.02176 -0.00432 0.00000 0.24348 0.18355 101 12YY 0.01342 0.00914 0.00000 0.17655 0.25039 102 12ZZ 0.01315 -0.00759 0.00000 0.18002 0.18815 103 12XY 0.01569 -0.02031 0.00000 0.00060 -0.00069 104 12XZ 0.00000 0.00000 -0.02762 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.01595 0.00000 0.00000 96 97 98 99 100 96 11ZZ 2.69077 97 11XY 0.00056 1.98244 98 11XZ 0.00000 0.00000 1.98238 99 11YZ 0.00000 0.00000 0.00025 1.98268 100 12XX 0.18828 0.00760 0.00000 0.00000 0.06715 101 12YY 0.18927 0.00631 0.00000 0.00000 0.05953 102 12ZZ 0.25509 0.00812 0.00000 0.00000 0.06009 103 12XY 0.00100 0.04373 0.00000 0.00000 -0.00301 104 12XZ 0.00000 0.00000 0.04308 -0.00068 0.00000 105 12YZ 0.00000 0.00000 -0.00068 0.04230 0.00000 101 102 103 104 105 101 12YY 0.06263 102 12ZZ 0.06054 0.06315 103 12XY -0.00152 0.00045 0.00457 104 12XZ 0.00000 0.00000 0.00000 0.00300 105 12YZ 0.00000 0.00000 0.00000 -0.00117 0.00166 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.03959 2 2S -0.00468 0.24979 3 2PX 0.00000 0.00000 0.27977 4 2PY 0.00000 0.00000 0.00000 0.27977 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12657 6 3S -0.02253 0.12318 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02080 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02080 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04297 10 4XX -0.00197 0.00623 0.00000 0.00000 0.00000 11 4YY -0.00197 0.00623 0.00000 0.00000 0.00000 12 4ZZ -0.00132 -0.00570 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00003 0.00000 0.00009 0.00000 18 3S 0.00000 0.00005 0.00000 -0.00041 0.00000 19 4S 0.00000 0.00017 0.00000 -0.00166 0.00000 20 5S -0.00007 0.00159 0.00000 0.01166 0.00000 21 6S 0.00137 -0.01280 0.00000 -0.00856 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY 0.00000 0.00001 0.00000 0.00008 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 -0.00010 0.00000 0.00000 26 8PY 0.00000 -0.00120 0.00000 -0.00497 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 28 9PX 0.00000 0.00000 0.00236 0.00000 0.00000 29 9PY -0.00094 0.02871 0.00000 0.08026 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00843 31 10PX 0.00000 0.00000 0.00373 0.00000 0.00000 32 10PY -0.00420 0.04238 0.00000 0.06095 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.01961 34 11XX 0.00000 0.00000 0.00000 0.00042 0.00000 35 11YY 0.00000 -0.00051 0.00000 -0.00006 0.00000 36 11ZZ 0.00000 0.00002 0.00000 0.00042 0.00000 37 11XY 0.00000 0.00000 -0.00005 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 12XX 0.00000 -0.00037 0.00000 -0.00003 0.00000 41 12YY -0.00141 0.01089 0.00000 0.01596 0.00000 42 12ZZ 0.00000 -0.00032 0.00000 0.00008 0.00000 43 12XY 0.00000 0.00000 0.00338 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00287 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 0.00006 0.00002 0.00000 48 3S 0.00000 0.00005 -0.00031 -0.00010 0.00000 49 4S 0.00000 0.00017 -0.00124 -0.00041 0.00000 50 5S -0.00007 0.00159 0.00875 0.00292 0.00000 51 6S 0.00137 -0.01280 -0.00642 -0.00214 0.00000 52 7PX 0.00000 0.00001 0.00004 0.00002 0.00000 53 7PY 0.00000 0.00000 0.00002 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 -0.00090 -0.00254 -0.00121 0.00000 56 8PY 0.00000 -0.00030 -0.00121 -0.00010 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 58 9PX -0.00070 0.02153 0.03994 0.02085 0.00000 59 9PY -0.00023 0.00718 0.02085 0.00099 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00843 61 10PX -0.00315 0.03179 0.02665 0.02000 0.00000 62 10PY -0.00105 0.01060 0.02000 -0.00196 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.01961 64 11XX 0.00000 -0.00032 0.00020 -0.00007 0.00000 65 11YY 0.00000 -0.00007 0.00024 0.00013 0.00000 66 11ZZ 0.00000 0.00002 0.00031 0.00010 0.00000 67 11XY 0.00000 -0.00011 -0.00017 -0.00001 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 69 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 12XX -0.00082 0.00610 0.00447 0.00647 0.00000 71 12YY -0.00012 0.00047 0.00296 -0.00002 0.00000 72 12ZZ 0.00000 -0.00032 0.00006 0.00002 0.00000 73 12XY -0.00047 0.00395 0.00537 0.00008 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00215 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00072 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00006 0.00002 0.00000 78 3S 0.00000 0.00005 -0.00031 -0.00010 0.00000 79 4S 0.00000 0.00017 -0.00124 -0.00041 0.00000 80 5S -0.00007 0.00159 0.00875 0.00292 0.00000 81 6S 0.00137 -0.01280 -0.00642 -0.00214 0.00000 82 7PX 0.00000 0.00001 0.00004 0.00002 0.00000 83 7PY 0.00000 0.00000 0.00002 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 -0.00090 -0.00254 -0.00121 0.00000 86 8PY 0.00000 -0.00030 -0.00121 -0.00010 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 88 9PX -0.00070 0.02153 0.03994 0.02085 0.00000 89 9PY -0.00023 0.00718 0.02085 0.00099 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00843 91 10PX -0.00315 0.03179 0.02665 0.02000 0.00000 92 10PY -0.00105 0.01060 0.02000 -0.00196 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.01961 94 11XX 0.00000 -0.00032 0.00020 -0.00007 0.00000 95 11YY 0.00000 -0.00007 0.00024 0.00013 0.00000 96 11ZZ 0.00000 0.00002 0.00031 0.00010 0.00000 97 11XY 0.00000 -0.00011 -0.00017 -0.00001 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 99 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 12XX -0.00082 0.00610 0.00447 0.00647 0.00000 101 12YY -0.00012 0.00047 0.00296 -0.00002 0.00000 102 12ZZ 0.00000 -0.00032 0.00006 0.00002 0.00000 103 12XY -0.00047 0.00395 0.00537 0.00008 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00215 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00072 6 7 8 9 10 6 3S 0.09735 7 3PX 0.00000 0.01750 8 3PY 0.00000 0.00000 0.01750 9 3PZ 0.00000 0.00000 0.00000 0.03759 10 4XX 0.00353 0.00000 0.00000 0.00000 0.00290 11 4YY 0.00353 0.00000 0.00000 0.00000 -0.00055 12 4ZZ -0.00224 0.00000 0.00000 0.00000 -0.00005 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Br 1S -0.00002 0.00000 -0.00009 0.00000 0.00000 17 2S 0.00070 0.00000 0.00277 0.00000 0.00000 18 3S -0.00087 0.00000 -0.00431 0.00000 0.00000 19 4S -0.00191 0.00000 -0.01101 0.00000 0.00001 20 5S -0.00776 0.00000 -0.01184 0.00000 -0.00026 21 6S -0.02776 0.00000 -0.01970 0.00000 -0.00047 22 7PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 7PY 0.00002 0.00000 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 25 8PX 0.00000 -0.00084 0.00000 0.00000 0.00000 26 8PY -0.00159 0.00000 -0.00051 0.00000 0.00001 27 8PZ 0.00000 0.00000 0.00000 -0.00089 0.00000 28 9PX 0.00000 0.01242 0.00000 0.00000 0.00000 29 9PY 0.02359 0.00000 0.00607 0.00000 -0.00087 30 9PZ 0.00000 0.00000 0.00000 0.01378 0.00000 31 10PX 0.00000 0.02462 0.00000 0.00000 0.00000 32 10PY 0.03128 0.00000 0.00220 0.00000 -0.00378 33 10PZ 0.00000 0.00000 0.00000 0.02591 0.00000 34 11XX 0.00214 0.00000 0.00570 0.00000 -0.00001 35 11YY -0.00033 0.00000 0.00218 0.00000 -0.00001 36 11ZZ 0.00151 0.00000 0.00609 0.00000 0.00000 37 11XY 0.00000 -0.00031 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 -0.00012 0.00000 40 12XX 0.00071 0.00000 0.00381 0.00000 -0.00007 41 12YY 0.00987 0.00000 0.00480 0.00000 -0.00057 42 12ZZ 0.00071 0.00000 0.00311 0.00000 -0.00004 43 12XY 0.00000 0.00120 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00209 0.00000 46 3 Br 1S -0.00002 -0.00007 -0.00002 0.00000 0.00000 47 2S 0.00070 0.00208 0.00069 0.00000 0.00001 48 3S -0.00087 -0.00324 -0.00108 0.00000 -0.00003 49 4S -0.00191 -0.00826 -0.00275 0.00000 -0.00015 50 5S -0.00776 -0.00888 -0.00296 0.00000 0.00121 51 6S -0.02776 -0.01478 -0.00493 0.00000 0.00034 52 7PX 0.00002 0.00000 0.00001 0.00000 0.00000 53 7PY 0.00001 0.00001 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 8PX -0.00119 0.00003 -0.00063 0.00000 -0.00008 56 8PY -0.00040 -0.00063 -0.00013 0.00000 -0.00019 57 8PZ 0.00000 0.00000 0.00000 -0.00089 0.00000 58 9PX 0.01770 -0.00020 0.00786 0.00000 0.00061 59 9PY 0.00590 0.00786 0.00298 0.00000 0.00394 60 9PZ 0.00000 0.00000 0.00000 0.01378 0.00000 61 10PX 0.02346 -0.00118 0.00898 0.00000 0.00010 62 10PY 0.00782 0.00898 0.01003 0.00000 0.00519 63 10PZ 0.00000 0.00000 0.00000 0.02591 0.00000 64 11XX 0.00036 0.00332 -0.00034 0.00000 0.00011 65 11YY 0.00160 0.00266 0.00208 0.00000 0.00006 66 11ZZ 0.00151 0.00457 0.00152 0.00000 0.00001 67 11XY -0.00016 -0.00015 -0.00001 0.00000 0.00007 68 11XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 69 11YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 70 12XX 0.00682 0.00228 0.00271 0.00000 0.00060 71 12YY 0.00224 0.00432 0.00018 0.00000 0.00029 72 12ZZ 0.00071 0.00233 0.00078 0.00000 0.00005 73 12XY 0.00151 0.00016 0.00016 0.00000 0.00051 74 12XZ 0.00000 0.00000 0.00000 0.00157 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00052 0.00000 76 4 Br 1S -0.00002 -0.00007 -0.00002 0.00000 0.00000 77 2S 0.00070 0.00208 0.00069 0.00000 0.00001 78 3S -0.00087 -0.00324 -0.00108 0.00000 -0.00003 79 4S -0.00191 -0.00826 -0.00275 0.00000 -0.00015 80 5S -0.00776 -0.00888 -0.00296 0.00000 0.00121 81 6S -0.02776 -0.01478 -0.00493 0.00000 0.00034 82 7PX 0.00002 0.00000 0.00001 0.00000 0.00000 83 7PY 0.00001 0.00001 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 85 8PX -0.00119 0.00003 -0.00063 0.00000 -0.00008 86 8PY -0.00040 -0.00063 -0.00013 0.00000 -0.00019 87 8PZ 0.00000 0.00000 0.00000 -0.00089 0.00000 88 9PX 0.01770 -0.00020 0.00786 0.00000 0.00061 89 9PY 0.00590 0.00786 0.00298 0.00000 0.00394 90 9PZ 0.00000 0.00000 0.00000 0.01378 0.00000 91 10PX 0.02346 -0.00118 0.00898 0.00000 0.00010 92 10PY 0.00782 0.00898 0.01003 0.00000 0.00519 93 10PZ 0.00000 0.00000 0.00000 0.02591 0.00000 94 11XX 0.00036 0.00332 -0.00034 0.00000 0.00011 95 11YY 0.00160 0.00266 0.00208 0.00000 0.00006 96 11ZZ 0.00151 0.00457 0.00152 0.00000 0.00001 97 11XY -0.00016 -0.00015 -0.00001 0.00000 0.00007 98 11XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 99 11YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 100 12XX 0.00682 0.00228 0.00271 0.00000 0.00060 101 12YY 0.00224 0.00432 0.00018 0.00000 0.00029 102 12ZZ 0.00071 0.00233 0.00078 0.00000 0.00005 103 12XY 0.00151 0.00016 0.00016 0.00000 0.00051 104 12XZ 0.00000 0.00000 0.00000 0.00157 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00052 0.00000 11 12 13 14 15 11 4YY 0.00290 12 4ZZ -0.00005 0.00042 13 4XY 0.00000 0.00000 0.00303 14 4XZ 0.00000 0.00000 0.00000 0.00149 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 16 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00002 0.00000 0.00000 0.00000 0.00000 18 3S -0.00008 0.00000 0.00000 0.00000 0.00000 19 4S -0.00038 0.00000 0.00000 0.00000 0.00000 20 5S 0.00250 -0.00009 0.00000 0.00000 0.00000 21 6S 0.00080 -0.00008 0.00000 0.00000 0.00000 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 -0.00007 0.00000 0.00000 26 8PY -0.00050 0.00000 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 28 9PX 0.00000 0.00000 0.00229 0.00000 0.00000 29 9PY 0.00748 -0.00025 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00224 31 10PX 0.00000 0.00000 0.00319 0.00000 0.00000 32 10PY 0.00729 -0.00069 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00315 34 11XX 0.00004 0.00000 0.00000 0.00000 0.00000 35 11YY 0.00047 0.00000 0.00000 0.00000 0.00000 36 11ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00002 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00007 -0.00001 0.00000 0.00000 0.00000 41 12YY 0.00251 -0.00027 0.00000 0.00000 0.00000 42 12ZZ 0.00014 -0.00002 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00010 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00028 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00002 0.00000 0.00000 48 3S 0.00001 0.00000 -0.00005 0.00000 0.00000 49 4S 0.00004 0.00000 -0.00026 0.00000 0.00000 50 5S -0.00017 -0.00009 0.00120 0.00000 0.00000 51 6S -0.00030 -0.00008 0.00030 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00004 0.00000 -0.00027 0.00000 0.00000 56 8PY 0.00002 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 58 9PX 0.00084 -0.00019 0.00408 0.00000 0.00000 59 9PY -0.00047 -0.00006 -0.00010 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00168 0.00056 61 10PX 0.00177 -0.00051 0.00156 0.00000 0.00000 62 10PY -0.00200 -0.00017 0.00009 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00236 0.00079 64 11XX -0.00001 0.00000 0.00022 0.00000 0.00000 65 11YY -0.00001 0.00000 0.00006 0.00000 0.00000 66 11ZZ -0.00001 0.00000 0.00004 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00002 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00015 -0.00017 0.00076 0.00000 0.00000 71 12YY -0.00005 -0.00004 -0.00001 0.00000 0.00000 72 12ZZ -0.00004 -0.00002 0.00009 0.00000 0.00000 73 12XY -0.00001 -0.00007 0.00010 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00013 0.00009 75 12YZ 0.00000 0.00000 0.00000 0.00009 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00002 0.00000 0.00000 78 3S 0.00001 0.00000 -0.00005 0.00000 0.00000 79 4S 0.00004 0.00000 -0.00026 0.00000 0.00000 80 5S -0.00017 -0.00009 0.00120 0.00000 0.00000 81 6S -0.00030 -0.00008 0.00030 0.00000 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX -0.00004 0.00000 -0.00027 0.00000 0.00000 86 8PY 0.00002 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.00005 -0.00002 88 9PX 0.00084 -0.00019 0.00408 0.00000 0.00000 89 9PY -0.00047 -0.00006 -0.00010 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00168 0.00056 91 10PX 0.00177 -0.00051 0.00156 0.00000 0.00000 92 10PY -0.00200 -0.00017 0.00009 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00236 0.00079 94 11XX -0.00001 0.00000 0.00022 0.00000 0.00000 95 11YY -0.00001 0.00000 0.00006 0.00000 0.00000 96 11ZZ -0.00001 0.00000 0.00004 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00002 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00015 -0.00017 0.00076 0.00000 0.00000 101 12YY -0.00005 -0.00004 -0.00001 0.00000 0.00000 102 12ZZ -0.00004 -0.00002 0.00009 0.00000 0.00000 103 12XY -0.00001 -0.00007 0.00010 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00013 0.00009 105 12YZ 0.00000 0.00000 0.00000 0.00009 0.00000 16 17 18 19 20 16 2 Br 1S 2.39676 17 2S -0.50305 4.72988 18 3S 0.07133 -1.85427 1.97366 19 4S 0.06056 -1.78301 2.60617 4.46266 20 5S 0.00391 -0.09806 0.05219 0.00990 0.99028 21 6S 0.00199 -0.05502 0.05559 0.09906 0.59114 22 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 11XX -0.00958 0.57996 -0.71089 -1.21155 -0.09224 35 11YY -0.00958 0.57950 -0.70925 -1.20860 -0.10685 36 11ZZ -0.00958 0.57983 -0.71103 -1.21062 -0.09266 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.00001 0.00159 -0.00882 -0.04569 -0.02695 41 12YY -0.00001 0.00157 -0.00889 -0.04639 -0.01404 42 12ZZ -0.00001 0.00160 -0.00893 -0.04639 -0.02421 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 0.00000 0.00000 0.00000 51 6S 0.00000 0.00001 -0.00003 -0.00009 0.00001 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 -0.00004 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00000 0.00001 -0.00003 -0.00008 0.00001 62 10PY 0.00000 -0.00001 0.00005 0.00018 -0.00155 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 -0.00001 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 0.00000 0.00000 0.00000 81 6S 0.00000 0.00001 -0.00003 -0.00009 0.00001 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 -0.00004 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00001 -0.00003 -0.00008 0.00001 92 10PY 0.00000 -0.00001 0.00005 0.00018 -0.00155 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 101 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 -0.00001 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6S 0.56531 22 7PX 0.00000 2.30639 23 7PY 0.00000 0.00000 2.29966 24 7PZ 0.00000 0.00000 0.00000 2.30459 25 8PX 0.00000 -0.31205 0.00000 0.00000 2.48212 26 8PY 0.00000 0.00000 -0.30482 0.00000 0.00000 27 8PZ 0.00000 0.00000 0.00000 -0.31002 0.00000 28 9PX 0.00000 0.00218 0.00000 0.00000 -0.13462 29 9PY 0.00000 0.00000 0.00106 0.00000 0.00000 30 9PZ 0.00000 0.00000 0.00000 0.00188 0.00000 31 10PX 0.00000 0.00089 0.00000 0.00000 -0.04057 32 10PY 0.00000 0.00000 0.00061 0.00000 0.00000 33 10PZ 0.00000 0.00000 0.00000 0.00083 0.00000 34 11XX -0.08384 0.00000 0.00000 0.00000 0.00000 35 11YY -0.06086 0.00000 0.00000 0.00000 0.00000 36 11ZZ -0.08409 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX -0.04749 0.00000 0.00000 0.00000 0.00000 41 12YY -0.05039 0.00000 0.00000 0.00000 0.00000 42 12ZZ -0.04592 0.00000 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00000 48 3S -0.00003 0.00000 0.00000 0.00000 0.00000 49 4S -0.00009 0.00000 0.00000 0.00000 0.00000 50 5S 0.00001 0.00000 0.00000 0.00000 0.00000 51 6S 0.00008 0.00000 0.00000 0.00000 0.00001 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00002 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00003 0.00000 0.00000 0.00000 0.00000 59 9PY -0.00050 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00005 0.00000 0.00000 0.00000 0.00002 62 10PY -0.00226 0.00000 0.00000 0.00000 0.00012 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00002 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00007 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00001 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00018 0.00000 0.00000 0.00000 0.00000 71 12YY 0.00028 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00012 0.00000 0.00000 0.00000 0.00000 73 12XY -0.00018 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3S -0.00003 0.00000 0.00000 0.00000 0.00000 79 4S -0.00009 0.00000 0.00000 0.00000 0.00000 80 5S 0.00001 0.00000 0.00000 0.00000 0.00000 81 6S 0.00008 0.00000 0.00000 0.00000 0.00001 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00002 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00003 0.00000 0.00000 0.00000 0.00000 89 9PY -0.00050 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00005 0.00000 0.00000 0.00000 0.00002 92 10PY -0.00226 0.00000 0.00000 0.00000 0.00012 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00002 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00007 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00001 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00018 0.00000 0.00000 0.00000 0.00000 101 12YY 0.00028 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00012 0.00000 0.00000 0.00000 0.00000 103 12XY -0.00018 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8PY 2.42267 27 8PZ 0.00000 2.46438 28 9PX 0.00000 0.00000 0.76257 29 9PY -0.09323 0.00000 0.00000 0.55909 30 9PZ 0.00000 -0.12198 0.00000 0.00000 0.69702 31 10PX 0.00000 0.00000 0.41417 0.00000 0.00000 32 10PY -0.02449 0.00000 0.00000 0.23718 0.00000 33 10PZ 0.00000 -0.03760 0.00000 0.00000 0.38056 34 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 35 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 36 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 -0.00002 -0.00002 0.00000 51 6S 0.00001 0.00000 -0.00024 -0.00029 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 -0.00001 -0.00004 0.00000 59 9PY 0.00000 0.00000 -0.00007 -0.00015 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 10PX 0.00005 0.00000 -0.00043 -0.00108 0.00000 62 10PY 0.00022 0.00000 -0.00271 -0.00487 0.00000 63 10PZ 0.00000 0.00003 0.00000 0.00000 -0.00082 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 -0.00003 -0.00006 0.00000 71 12YY 0.00000 0.00000 0.00001 0.00008 0.00000 72 12ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00007 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 -0.00002 -0.00002 0.00000 81 6S 0.00001 0.00000 -0.00024 -0.00029 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 -0.00001 -0.00004 0.00000 89 9PY 0.00000 0.00000 -0.00007 -0.00015 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 10PX 0.00005 0.00000 -0.00043 -0.00108 0.00000 92 10PY 0.00022 0.00000 -0.00271 -0.00487 0.00000 93 10PZ 0.00000 0.00003 0.00000 0.00000 -0.00082 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 -0.00003 -0.00006 0.00000 101 12YY 0.00000 0.00000 0.00001 0.00008 0.00000 102 12ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00007 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00002 31 32 33 34 35 31 10PX 0.51712 32 10PY 0.00000 0.23957 33 10PZ 0.00000 0.00000 0.47834 34 11XX 0.00000 0.00000 0.00000 2.69075 35 11YY 0.00000 0.00000 0.00000 -0.09489 2.68767 36 11ZZ 0.00000 0.00000 0.00000 -0.09448 -0.09485 37 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 38 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 12XX 0.00000 0.00000 0.00000 0.04916 0.01128 41 12YY 0.00000 0.00000 0.00000 0.01218 0.04647 42 12ZZ 0.00000 0.00000 0.00000 0.01246 0.01140 43 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00002 0.00000 0.00000 0.00000 48 3S 0.00004 -0.00002 0.00000 0.00000 0.00000 49 4S 0.00013 -0.00003 0.00000 0.00000 0.00000 50 5S -0.00078 -0.00077 0.00000 0.00000 0.00000 51 6S -0.00116 -0.00105 0.00000 0.00003 0.00005 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00002 0.00004 0.00000 0.00000 0.00000 56 8PY 0.00011 0.00024 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00003 0.00000 0.00000 58 9PX -0.00037 -0.00097 0.00000 0.00000 0.00000 59 9PY -0.00260 -0.00516 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 -0.00082 0.00000 0.00000 61 10PX -0.00096 -0.00281 0.00000 0.00003 0.00004 62 10PY -0.01060 -0.01803 0.00000 -0.00007 -0.00004 63 10PZ 0.00000 0.00000 -0.00535 0.00000 0.00000 64 11XX -0.00002 0.00001 0.00000 0.00000 0.00000 65 11YY -0.00007 0.00004 0.00000 0.00000 0.00000 66 11ZZ -0.00003 0.00004 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00001 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00036 -0.00052 0.00000 0.00000 0.00000 71 12YY 0.00008 0.00069 0.00000 0.00000 0.00000 72 12ZZ -0.00027 0.00001 0.00000 0.00000 0.00000 73 12XY -0.00005 0.00017 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00002 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00020 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00002 0.00000 0.00000 0.00000 78 3S 0.00004 -0.00002 0.00000 0.00000 0.00000 79 4S 0.00013 -0.00003 0.00000 0.00000 0.00000 80 5S -0.00078 -0.00077 0.00000 0.00000 0.00000 81 6S -0.00116 -0.00105 0.00000 0.00003 0.00005 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00002 0.00004 0.00000 0.00000 0.00000 86 8PY 0.00011 0.00024 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00003 0.00000 0.00000 88 9PX -0.00037 -0.00097 0.00000 0.00000 0.00000 89 9PY -0.00260 -0.00516 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 -0.00082 0.00000 0.00000 91 10PX -0.00096 -0.00281 0.00000 0.00003 0.00004 92 10PY -0.01060 -0.01803 0.00000 -0.00007 -0.00004 93 10PZ 0.00000 0.00000 -0.00535 0.00000 0.00000 94 11XX -0.00002 0.00001 0.00000 0.00000 0.00000 95 11YY -0.00007 0.00004 0.00000 0.00000 0.00000 96 11ZZ -0.00003 0.00004 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00001 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00036 -0.00052 0.00000 0.00000 0.00000 101 12YY 0.00008 0.00069 0.00000 0.00000 0.00000 102 12ZZ -0.00027 0.00001 0.00000 0.00000 0.00000 103 12XY -0.00005 0.00017 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00002 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00020 0.00000 0.00000 36 37 38 39 40 36 11ZZ 2.69077 37 11XY 0.00000 1.98198 38 11XZ 0.00000 0.00000 1.98282 39 11YZ 0.00000 0.00000 0.00000 1.98224 40 12XX 0.01230 0.00000 0.00000 0.00000 0.06149 41 12YY 0.01217 0.00000 0.00000 0.00000 0.01947 42 12ZZ 0.04959 0.00000 0.00000 0.00000 0.02025 43 12XY 0.00000 0.00875 0.00000 0.00000 0.00000 44 12XZ 0.00000 0.00000 0.00815 0.00000 0.00000 45 12YZ 0.00000 0.00000 0.00000 0.00845 0.00000 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 0.00000 0.00000 0.00000 51 6S 0.00004 0.00001 0.00000 0.00000 0.00024 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 -0.00002 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00004 0.00000 0.00000 0.00000 0.00005 62 10PY -0.00002 0.00000 0.00000 0.00000 -0.00006 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 12YY 0.00000 0.00000 0.00000 0.00000 -0.00007 72 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 0.00000 0.00000 0.00000 81 6S 0.00004 0.00001 0.00000 0.00000 0.00024 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 -0.00002 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00004 0.00000 0.00000 0.00000 0.00005 92 10PY -0.00002 0.00000 0.00000 0.00000 -0.00006 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 101 12YY 0.00000 0.00000 0.00000 0.00000 -0.00007 102 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 12YY 0.07053 42 12ZZ 0.01996 0.06315 43 12XY 0.00000 0.00000 0.00308 44 12XZ 0.00000 0.00000 0.00000 0.00098 45 12YZ 0.00000 0.00000 0.00000 0.00000 0.00368 46 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S -0.00003 0.00000 0.00000 0.00000 0.00000 51 6S 0.00016 0.00012 -0.00012 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00003 0.00000 0.00004 0.00000 0.00000 59 9PY -0.00014 -0.00001 0.00016 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00001 0.00001 61 10PX 0.00038 0.00014 0.00008 0.00000 0.00000 62 10PY -0.00132 -0.00041 0.00086 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00009 0.00013 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00005 -0.00001 0.00000 0.00000 0.00000 71 12YY -0.00006 -0.00002 0.00003 0.00000 0.00000 72 12ZZ -0.00002 -0.00001 0.00000 0.00000 0.00000 73 12XY 0.00007 0.00000 0.00004 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S -0.00003 0.00000 0.00000 0.00000 0.00000 81 6S 0.00016 0.00012 -0.00012 0.00000 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00003 0.00000 0.00004 0.00000 0.00000 89 9PY -0.00014 -0.00001 0.00016 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00001 0.00001 91 10PX 0.00038 0.00014 0.00008 0.00000 0.00000 92 10PY -0.00132 -0.00041 0.00086 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00009 0.00013 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00005 -0.00001 0.00000 0.00000 0.00000 101 12YY -0.00006 -0.00002 0.00003 0.00000 0.00000 102 12ZZ -0.00002 -0.00001 0.00000 0.00000 0.00000 103 12XY 0.00007 0.00000 0.00004 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 3 Br 1S 2.39676 47 2S -0.50305 4.72988 48 3S 0.07133 -1.85427 1.97366 49 4S 0.06056 -1.78301 2.60617 4.46266 50 5S 0.00391 -0.09806 0.05219 0.00990 0.99028 51 6S 0.00199 -0.05502 0.05559 0.09906 0.59114 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.00958 0.57962 -0.70966 -1.20934 -0.10320 65 11YY -0.00958 0.57985 -0.71048 -1.21082 -0.09589 66 11ZZ -0.00958 0.57983 -0.71103 -1.21062 -0.09266 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00001 0.00158 -0.00887 -0.04621 -0.01726 71 12YY -0.00001 0.00159 -0.00883 -0.04587 -0.02372 72 12ZZ -0.00001 0.00160 -0.00893 -0.04639 -0.02421 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 0.00000 0.00000 0.00000 81 6S 0.00000 0.00001 -0.00003 -0.00009 0.00001 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 -0.00004 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00000 0.00002 0.00010 -0.00155 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 -0.00003 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 6S 0.56531 52 7PX 0.00000 2.30134 53 7PY 0.00000 0.00000 2.30471 54 7PZ 0.00000 0.00000 0.00000 2.30459 55 8PX 0.00000 -0.30663 0.00000 0.00000 2.43754 56 8PY 0.00000 0.00000 -0.31024 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 -0.31002 0.00000 58 9PX 0.00000 0.00134 0.00000 0.00000 -0.10358 59 9PY 0.00000 0.00000 0.00190 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00188 0.00000 61 10PX 0.00000 0.00068 0.00000 0.00000 -0.02851 62 10PY 0.00000 0.00000 0.00082 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00083 0.00000 64 11XX -0.06660 0.00000 0.00000 0.00000 0.00000 65 11YY -0.07809 0.00000 0.00000 0.00000 0.00000 66 11ZZ -0.08409 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.04967 0.00000 0.00000 0.00000 0.00000 71 12YY -0.04822 0.00000 0.00000 0.00000 0.00000 72 12ZZ -0.04592 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3S -0.00003 0.00000 0.00000 0.00000 0.00000 79 4S -0.00009 0.00000 0.00000 0.00000 0.00000 80 5S 0.00001 0.00000 0.00000 0.00000 0.00000 81 6S 0.00008 0.00000 0.00000 0.00000 0.00002 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00002 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00053 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX -0.00220 -0.00001 0.00000 0.00000 0.00041 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00008 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00001 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00015 0.00000 0.00000 0.00000 0.00000 101 12YY 0.00013 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00012 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8PY 2.46726 57 8PZ 0.00000 2.46438 58 9PX 0.00000 0.00000 0.60996 59 9PY -0.12428 0.00000 0.00000 0.71170 60 9PZ 0.00000 -0.12198 0.00000 0.00000 0.69702 61 10PX 0.00000 0.00000 0.28143 0.00000 0.00000 62 10PY -0.03655 0.00000 0.00000 0.36993 0.00000 63 10PZ 0.00000 -0.03760 0.00000 0.00000 0.38056 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 -0.00004 0.00000 0.00000 81 6S 0.00000 0.00000 -0.00053 0.00000 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 -0.00027 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 10PX 0.00000 0.00000 -0.00916 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00000 0.00007 0.00000 93 10PZ 0.00000 0.00003 0.00000 0.00000 -0.00082 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00007 0.00000 0.00000 101 12YY 0.00000 0.00000 -0.00002 0.00000 0.00000 102 12ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00001 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10PX 0.30895 62 10PY 0.00000 0.44773 63 10PZ 0.00000 0.00000 0.47834 64 11XX 0.00000 0.00000 0.00000 2.68810 65 11YY 0.00000 0.00000 0.00000 -0.09478 2.68964 66 11ZZ 0.00000 0.00000 0.00000 -0.09476 -0.09457 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.04733 0.01189 71 12YY 0.00000 0.00000 0.00000 0.01144 0.04868 72 12ZZ 0.00000 0.00000 0.00000 0.01167 0.01219 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00002 0.00000 0.00000 0.00000 0.00000 79 4S 0.00010 0.00000 0.00000 0.00000 0.00000 80 5S -0.00155 0.00000 0.00000 0.00000 0.00000 81 6S -0.00220 0.00000 0.00000 0.00008 0.00001 82 7PX -0.00001 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00041 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00003 0.00000 0.00000 88 9PX -0.00916 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00007 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 -0.00082 0.00000 0.00000 91 10PX -0.03327 0.00000 0.00000 -0.00001 -0.00003 92 10PY 0.00000 0.00088 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 -0.00535 0.00000 0.00000 94 11XX -0.00001 0.00000 0.00000 0.00000 0.00000 95 11YY -0.00003 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00027 0.00000 0.00000 0.00000 0.00000 101 12YY -0.00045 0.00000 0.00000 0.00000 0.00000 102 12ZZ -0.00027 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00018 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00023 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 11ZZ 2.69077 67 11XY 0.00000 1.98244 68 11XZ 0.00000 0.00000 1.98238 69 11YZ 0.00000 0.00000 0.00000 1.98268 70 12XX 0.01220 0.00000 0.00000 0.00000 0.06715 71 12YY 0.01227 0.00000 0.00000 0.00000 0.01984 72 12ZZ 0.04959 0.00000 0.00000 0.00000 0.02003 73 12XY 0.00000 0.00850 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00838 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00822 0.00000 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 0.00000 0.00000 -0.00003 81 6S 0.00004 0.00000 0.00000 0.00000 0.00015 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00007 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00001 0.00000 0.00000 0.00000 0.00027 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 -0.00001 101 12YY 0.00000 0.00000 0.00000 0.00000 -0.00003 102 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 12YY 0.06263 72 12ZZ 0.02018 0.06315 73 12XY 0.00000 0.00000 0.00457 74 12XZ 0.00000 0.00000 0.00000 0.00300 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00166 76 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00000 0.00000 0.00000 0.00000 0.00000 79 4S 0.00000 0.00000 0.00000 0.00000 0.00000 80 5S 0.00000 0.00000 0.00000 0.00000 0.00000 81 6S 0.00013 0.00012 0.00000 0.00000 0.00000 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX -0.00002 -0.00001 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00001 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 10PX -0.00045 -0.00027 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00018 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00023 0.00000 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00003 -0.00003 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00002 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4 Br 1S 2.39676 77 2S -0.50305 4.72988 78 3S 0.07133 -1.85427 1.97366 79 4S 0.06056 -1.78301 2.60617 4.46266 80 5S 0.00391 -0.09806 0.05219 0.00990 0.99028 81 6S 0.00199 -0.05502 0.05559 0.09906 0.59114 82 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 86 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 11XX -0.00958 0.57962 -0.70966 -1.20934 -0.10320 95 11YY -0.00958 0.57985 -0.71048 -1.21082 -0.09589 96 11ZZ -0.00958 0.57983 -0.71103 -1.21062 -0.09266 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.00001 0.00158 -0.00887 -0.04621 -0.01726 101 12YY -0.00001 0.00159 -0.00883 -0.04587 -0.02372 102 12ZZ -0.00001 0.00160 -0.00893 -0.04639 -0.02421 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 6S 0.56531 82 7PX 0.00000 2.30134 83 7PY 0.00000 0.00000 2.30471 84 7PZ 0.00000 0.00000 0.00000 2.30459 85 8PX 0.00000 -0.30663 0.00000 0.00000 2.43754 86 8PY 0.00000 0.00000 -0.31024 0.00000 0.00000 87 8PZ 0.00000 0.00000 0.00000 -0.31002 0.00000 88 9PX 0.00000 0.00134 0.00000 0.00000 -0.10358 89 9PY 0.00000 0.00000 0.00190 0.00000 0.00000 90 9PZ 0.00000 0.00000 0.00000 0.00188 0.00000 91 10PX 0.00000 0.00068 0.00000 0.00000 -0.02851 92 10PY 0.00000 0.00000 0.00082 0.00000 0.00000 93 10PZ 0.00000 0.00000 0.00000 0.00083 0.00000 94 11XX -0.06660 0.00000 0.00000 0.00000 0.00000 95 11YY -0.07809 0.00000 0.00000 0.00000 0.00000 96 11ZZ -0.08409 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX -0.04967 0.00000 0.00000 0.00000 0.00000 101 12YY -0.04822 0.00000 0.00000 0.00000 0.00000 102 12ZZ -0.04592 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8PY 2.46726 87 8PZ 0.00000 2.46438 88 9PX 0.00000 0.00000 0.60996 89 9PY -0.12428 0.00000 0.00000 0.71170 90 9PZ 0.00000 -0.12198 0.00000 0.00000 0.69702 91 10PX 0.00000 0.00000 0.28143 0.00000 0.00000 92 10PY -0.03655 0.00000 0.00000 0.36993 0.00000 93 10PZ 0.00000 -0.03760 0.00000 0.00000 0.38056 94 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 95 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 96 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 10PX 0.30895 92 10PY 0.00000 0.44773 93 10PZ 0.00000 0.00000 0.47834 94 11XX 0.00000 0.00000 0.00000 2.68810 95 11YY 0.00000 0.00000 0.00000 -0.09478 2.68964 96 11ZZ 0.00000 0.00000 0.00000 -0.09476 -0.09457 97 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12XX 0.00000 0.00000 0.00000 0.04733 0.01189 101 12YY 0.00000 0.00000 0.00000 0.01144 0.04868 102 12ZZ 0.00000 0.00000 0.00000 0.01167 0.01219 103 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 11ZZ 2.69077 97 11XY 0.00000 1.98244 98 11XZ 0.00000 0.00000 1.98238 99 11YZ 0.00000 0.00000 0.00000 1.98268 100 12XX 0.01220 0.00000 0.00000 0.00000 0.06715 101 12YY 0.01227 0.00000 0.00000 0.00000 0.01984 102 12ZZ 0.04959 0.00000 0.00000 0.00000 0.02003 103 12XY 0.00000 0.00850 0.00000 0.00000 0.00000 104 12XZ 0.00000 0.00000 0.00838 0.00000 0.00000 105 12YZ 0.00000 0.00000 0.00000 0.00822 0.00000 101 102 103 104 105 101 12YY 0.06263 102 12ZZ 0.02018 0.06315 103 12XY 0.00000 0.00000 0.00457 104 12XZ 0.00000 0.00000 0.00000 0.00300 105 12YZ 0.00000 0.00000 0.00000 0.00000 0.00166 Gross orbital populations: 1 1 1 B 1S 1.99139 2 2S 0.58081 3 2PX 0.54591 4 2PY 0.54591 5 2PZ 0.26119 6 3S 0.29367 7 3PX 0.07785 8 3PY 0.07785 9 3PZ 0.20289 10 4XX 0.02932 11 4YY 0.02932 12 4ZZ -0.01314 13 4XY 0.02424 14 4XZ 0.00993 15 4YZ 0.00993 16 2 Br 1S 2.00262 17 2S 2.18410 18 3S 0.74123 19 4S 1.67135 20 5S 1.18491 21 6S 0.81392 22 7PX 1.99743 23 7PY 1.99662 24 7PZ 1.99730 25 8PX 1.99418 26 8PY 1.99191 27 8PZ 1.99356 28 9PX 1.05437 29 9PY 0.83541 30 9PZ 0.98031 31 10PX 0.88933 32 10PY 0.53213 33 10PZ 0.85898 34 11XX 1.05531 35 11YY 1.05328 36 11ZZ 1.05552 37 11XY 1.99041 38 11XZ 1.99096 39 11YZ 1.99053 40 12XX 0.05093 41 12YY 0.10244 42 12ZZ 0.05621 43 12XY 0.01868 44 12XZ 0.00935 45 12YZ 0.01770 46 3 Br 1S 2.00262 47 2S 2.18410 48 3S 0.74123 49 4S 1.67135 50 5S 1.18491 51 6S 0.81392 52 7PX 1.99683 53 7PY 1.99723 54 7PZ 1.99730 55 8PX 1.99248 56 8PY 1.99361 57 8PZ 1.99356 58 9PX 0.89015 59 9PY 0.99963 60 9PZ 0.98031 61 10PX 0.62143 62 10PY 0.80003 63 10PZ 0.85898 64 11XX 1.05377 65 11YY 1.05479 66 11ZZ 1.05552 67 11XY 1.99044 68 11XZ 1.99064 69 11YZ 1.99086 70 12XX 0.08660 71 12YY 0.06084 72 12ZZ 0.05621 73 12XY 0.02462 74 12XZ 0.01562 75 12YZ 0.01144 76 4 Br 1S 2.00262 77 2S 2.18410 78 3S 0.74123 79 4S 1.67135 80 5S 1.18491 81 6S 0.81392 82 7PX 1.99683 83 7PY 1.99723 84 7PZ 1.99730 85 8PX 1.99248 86 8PY 1.99361 87 8PZ 1.99356 88 9PX 0.89015 89 9PY 0.99963 90 9PZ 0.98031 91 10PX 0.62143 92 10PY 0.80003 93 10PZ 0.85898 94 11XX 1.05377 95 11YY 1.05479 96 11ZZ 1.05552 97 11XY 1.99044 98 11XZ 1.99064 99 11YZ 1.99086 100 12XX 0.08660 101 12YY 0.06084 102 12ZZ 0.05621 103 12XY 0.02462 104 12XZ 0.01562 105 12YZ 0.01144 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.530077 0.378992 0.378992 0.378992 2 Br 0.378992 34.861094 -0.064552 -0.064552 3 Br 0.378992 -0.064552 34.861094 -0.064552 4 Br 0.378992 -0.064552 -0.064552 34.861094 Mulliken charges: 1 1 B 0.332947 2 Br -0.110982 3 Br -0.110982 4 Br -0.110982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.332947 2 Br -0.110982 3 Br -0.110982 4 Br -0.110982 APT charges: 1 1 B 1.204305 2 Br -0.401412 3 Br -0.401429 4 Br -0.401429 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.204305 2 Br -0.401412 3 Br -0.401429 4 Br -0.401429 Electronic spatial extent (au): = 1488.5300 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= -58.8440 YY= -58.8440 ZZ= -59.0253 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0604 YY= 0.0604 ZZ= -0.1209 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.5336 ZZZ= 0.0000 XYY= 0.0000 XXY= -6.5336 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -618.5575 YYYY= -618.5575 ZZZZ= -66.1250 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -206.1858 XXZZ= -119.3081 YYZZ= -119.3081 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.362002510299D+02 E-N=-1.992969123488D+04 KE= 7.692752467284D+03 Symmetry A1 KE= 4.047315435449D+03 Symmetry A2 KE= 4.200044473223D+02 Symmetry B1 KE= 2.515095315683D+03 Symmetry B2 KE= 7.103372688289D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -482.930845 583.657023 2 (E')--O -482.930845 583.657023 3 (A1')--O -482.930703 583.613903 4 (E')--O -61.894093 119.554642 5 (E')--O -61.894093 119.554642 6 (A1')--O -61.892718 119.638046 7 (E')--O -56.413417 117.115662 8 (E')--O -56.413417 117.115662 9 (A1')--O -56.413216 117.124324 10 (E")--O -56.410985 117.146599 11 (E")--O -56.410985 117.146599 12 (A2")--O -56.410962 117.147470 13 (A2')--O -56.410463 117.139450 14 (E')--O -56.410226 117.149214 15 (E')--O -56.410226 117.149214 16 (E')--O -8.605765 27.613529 17 (E')--O -8.605765 27.613529 18 (A1')--O -8.605355 27.625893 19 (A1')--O -6.901288 10.805195 20 (E')--O -6.556698 26.125222 21 (E')--O -6.556698 26.125222 22 (A1')--O -6.556688 26.128773 23 (E")--O -6.549284 26.147226 24 (E")--O -6.549284 26.147226 25 (A2")--O -6.549281 26.147681 26 (A2')--O -6.546763 26.145749 27 (E')--O -6.546749 26.149850 28 (E')--O -6.546749 26.149850 29 (E')--O -2.673276 21.382033 30 (E')--O -2.673276 21.382033 31 (A1')--O -2.673268 21.384600 32 (A2")--O -2.671401 21.391260 33 (E")--O -2.671391 21.396266 34 (E")--O -2.671391 21.396266 35 (E')--O -2.669405 21.391470 36 (E')--O -2.669405 21.391470 37 (A2')--O -2.669393 21.393733 38 (A1")--O -2.663470 21.403555 39 (E")--O -2.663465 21.404072 40 (E")--O -2.663465 21.404072 41 (E')--O -2.663329 21.403483 42 (E')--O -2.663329 21.403483 43 (A1')--O -2.663326 21.403082 44 (A1')--O -0.831748 3.253698 45 (E')--O -0.786210 3.814453 46 (E')--O -0.786210 3.814453 47 (A1')--O -0.505607 2.534411 48 (E')--O -0.420299 2.269152 49 (E')--O -0.420299 2.269152 50 (A2")--O -0.373216 1.883555 51 (E')--O -0.318212 2.520061 52 (E')--O -0.318212 2.520061 53 (E")--O -0.313715 2.504506 54 (E")--O -0.313715 2.504506 55 (A2')--O -0.287474 2.722933 56 (A2")--V -0.074336 1.559178 57 (A1')--V 0.009533 2.613824 58 (E')--V 0.078946 1.942366 59 (E')--V 0.078946 1.942366 60 (A1')--V 0.194814 1.444976 61 (E')--V 0.259043 1.607817 62 (E')--V 0.259043 1.607817 63 (E')--V 0.345916 2.054392 64 (E')--V 0.345916 2.054392 65 (A1')--V 0.383623 1.808260 66 (E")--V 0.396183 2.000593 67 (E")--V 0.396183 2.000593 68 (A2")--V 0.404722 2.113443 69 (E")--V 0.434017 2.315548 70 (E")--V 0.434017 2.315548 71 (A1')--V 0.436696 3.235051 72 (E')--V 0.437460 2.540760 73 (E')--V 0.437460 2.540760 74 (A2')--V 0.447396 2.520136 75 (A1")--V 0.466897 2.118964 76 (A2")--V 0.475862 2.805778 77 (E')--V 0.480617 3.169521 78 (E')--V 0.480617 3.169521 79 (E")--V 0.535859 3.240199 80 (E")--V 0.535859 3.240199 81 (E')--V 0.598444 2.980315 82 (E')--V 0.598444 2.980315 83 (A1')--V 0.690154 1.875976 84 (A2')--V 0.691861 3.238288 85 (A2")--V 0.725367 2.456147 86 (A1')--V 0.822236 2.767173 87 (E')--V 0.849999 2.596564 88 (E')--V 0.849999 2.596564 89 (E')--V 0.985167 3.029108 90 (E')--V 0.985167 3.029108 91 (E")--V 1.384381 2.479102 92 (E")--V 1.384381 2.479102 93 (A1')--V 1.550878 6.180631 94 (E')--V 1.589159 6.471131 95 (E')--V 1.589159 6.471131 96 (E')--V 1.632325 3.170272 97 (E')--V 1.632325 3.170272 98 (A1')--V 1.652435 3.297279 99 (A1')--V 3.338083 7.906266 100 (A1')--V 8.562352 33.170463 101 (E')--V 8.630137 33.440402 102 (E')--V 8.630137 33.440402 103 (A1')--V 72.072264 333.122794 104 (E')--V 73.879411 340.273896 105 (E')--V 73.879412 340.273895 Total kinetic energy from orbitals= 7.692752467284D+03 Exact polarizability: 73.166 0.000 73.165 0.000 0.000 36.373 Approx polarizability: 119.155 0.000 119.155 0.000 0.000 61.770 ******************************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: bh3 frequency Storage needed: 33759 in NPA, 44461 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99982 -6.86044 2 B 1 S Val( 2S) 0.86645 -0.29873 3 B 1 S Ryd( 3S) 0.00398 0.55418 4 B 1 S Ryd( 4S) 0.00001 3.28937 5 B 1 px Val( 2p) 0.74884 -0.18295 6 B 1 px Ryd( 3p) 0.02157 0.44874 7 B 1 py Val( 2p) 0.74884 -0.18295 8 B 1 py Ryd( 3p) 0.02157 0.44874 9 B 1 pz Val( 2p) 0.55588 -0.14378 10 B 1 pz Ryd( 3p) 0.00213 0.41970 11 B 1 dxy Ryd( 3d) 0.00333 1.57695 12 B 1 dxz Ryd( 3d) 0.00190 1.29617 13 B 1 dyz Ryd( 3d) 0.00190 1.29617 14 B 1 dx2y2 Ryd( 3d) 0.00333 1.57695 15 B 1 dz2 Ryd( 3d) 0.00125 1.53261 16 Br 2 S Cor( 1S) 2.00000 -476.74554 17 Br 2 S Cor( 2S) 1.99994 -64.37905 18 Br 2 S Cor( 3S) 1.99952 -11.73359 19 Br 2 S Val( 4S) 1.81969 -1.18738 20 Br 2 S Ryd( 5S) 0.00172 0.42781 21 Br 2 S Ryd( 6S) 0.00010 1.48976 22 Br 2 S Ryd( 8S) 0.00000 51.98083 23 Br 2 S Ryd( 7S) 0.00000 28.91732 24 Br 2 px Cor( 2p) 2.00000 -56.40985 25 Br 2 px Cor( 3p) 1.99997 -6.53725 26 Br 2 px Val( 4p) 1.93241 -0.31053 27 Br 2 px Ryd( 5p) 0.00079 0.53650 28 Br 2 py Cor( 2p) 1.99998 -56.41221 29 Br 2 py Cor( 3p) 1.99966 -6.54406 30 Br 2 py Val( 4p) 1.43397 -0.29991 31 Br 2 py Ryd( 5p) 0.00200 0.88586 32 Br 2 pz Cor( 2p) 2.00000 -56.41055 33 Br 2 pz Cor( 3p) 1.99995 -6.53979 34 Br 2 pz Val( 4p) 1.80967 -0.31274 35 Br 2 pz Ryd( 5p) 0.00074 0.50841 36 Br 2 dxy Cor( 3d) 1.99992 -2.66925 37 Br 2 dxy Ryd( 4d) 0.00113 0.78313 38 Br 2 dxz Cor( 3d) 2.00000 -2.66346 39 Br 2 dxz Ryd( 4d) 0.00012 0.45336 40 Br 2 dyz Cor( 3d) 1.99991 -2.67126 41 Br 2 dyz Ryd( 4d) 0.00234 0.55107 42 Br 2 dx2y2 Cor( 3d) 1.99987 -2.66942 43 Br 2 dx2y2 Ryd( 4d) 0.00243 1.07592 44 Br 2 dz2 Cor( 3d) 1.99996 -2.66679 45 Br 2 dz2 Ryd( 4d) 0.00061 0.74040 46 Br 3 S Cor( 1S) 2.00000 -476.74554 47 Br 3 S Cor( 2S) 1.99994 -64.37905 48 Br 3 S Cor( 3S) 1.99952 -11.73359 49 Br 3 S Val( 4S) 1.81969 -1.18738 50 Br 3 S Ryd( 5S) 0.00172 0.42781 51 Br 3 S Ryd( 6S) 0.00010 1.48976 52 Br 3 S Ryd( 8S) 0.00000 51.98083 53 Br 3 S Ryd( 7S) 0.00000 28.91732 54 Br 3 px Cor( 2p) 1.99998 -56.41162 55 Br 3 px Cor( 3p) 1.99974 -6.54236 56 Br 3 px Val( 4p) 1.55858 -0.30257 57 Br 3 px Ryd( 5p) 0.00169 0.79852 58 Br 3 py Cor( 2p) 1.99999 -56.41044 59 Br 3 py Cor( 3p) 1.99990 -6.53895 60 Br 3 py Val( 4p) 1.80780 -0.30787 61 Br 3 py Ryd( 5p) 0.00109 0.62384 62 Br 3 pz Cor( 2p) 2.00000 -56.41055 63 Br 3 pz Cor( 3p) 1.99995 -6.53979 64 Br 3 pz Val( 4p) 1.80967 -0.31274 65 Br 3 pz Ryd( 5p) 0.00074 0.50841 66 Br 3 dxy Cor( 3d) 1.99988 -2.66937 67 Br 3 dxy Ryd( 4d) 0.00210 1.00272 68 Br 3 dxz Cor( 3d) 1.99994 -2.66931 69 Br 3 dxz Ryd( 4d) 0.00178 0.52664 70 Br 3 dyz Cor( 3d) 1.99998 -2.66541 71 Br 3 dyz Ryd( 4d) 0.00067 0.47779 72 Br 3 dx2y2 Cor( 3d) 1.99991 -2.66929 73 Br 3 dx2y2 Ryd( 4d) 0.00145 0.85633 74 Br 3 dz2 Cor( 3d) 1.99996 -2.66679 75 Br 3 dz2 Ryd( 4d) 0.00061 0.74040 76 Br 4 S Cor( 1S) 2.00000 -476.74554 77 Br 4 S Cor( 2S) 1.99994 -64.37905 78 Br 4 S Cor( 3S) 1.99952 -11.73359 79 Br 4 S Val( 4S) 1.81969 -1.18738 80 Br 4 S Ryd( 5S) 0.00172 0.42781 81 Br 4 S Ryd( 6S) 0.00010 1.48976 82 Br 4 S Ryd( 8S) 0.00000 51.98083 83 Br 4 S Ryd( 7S) 0.00000 28.91732 84 Br 4 px Cor( 2p) 1.99998 -56.41162 85 Br 4 px Cor( 3p) 1.99974 -6.54236 86 Br 4 px Val( 4p) 1.55858 -0.30257 87 Br 4 px Ryd( 5p) 0.00169 0.79852 88 Br 4 py Cor( 2p) 1.99999 -56.41044 89 Br 4 py Cor( 3p) 1.99990 -6.53895 90 Br 4 py Val( 4p) 1.80780 -0.30787 91 Br 4 py Ryd( 5p) 0.00109 0.62384 92 Br 4 pz Cor( 2p) 2.00000 -56.41055 93 Br 4 pz Cor( 3p) 1.99995 -6.53979 94 Br 4 pz Val( 4p) 1.80967 -0.31274 95 Br 4 pz Ryd( 5p) 0.00074 0.50841 96 Br 4 dxy Cor( 3d) 1.99988 -2.66937 97 Br 4 dxy Ryd( 4d) 0.00210 1.00272 98 Br 4 dxz Cor( 3d) 1.99994 -2.66931 99 Br 4 dxz Ryd( 4d) 0.00178 0.52664 100 Br 4 dyz Cor( 3d) 1.99998 -2.66541 101 Br 4 dyz Ryd( 4d) 0.00067 0.47779 102 Br 4 dx2y2 Cor( 3d) 1.99991 -2.66929 103 Br 4 dx2y2 Ryd( 4d) 0.00145 0.85633 104 Br 4 dz2 Cor( 3d) 1.99996 -2.66679 105 Br 4 dz2 Ryd( 4d) 0.00061 0.74040 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 0.01922 1.99982 2.92000 0.06096 4.98078 Br 2 -0.00641 27.99868 6.99575 0.01198 35.00641 Br 3 -0.00641 27.99868 6.99575 0.01198 35.00641 Br 4 -0.00641 27.99868 6.99575 0.01198 35.00641 ======================================================================= * Total * 0.00000 85.99588 23.90724 0.09689 110.00000 Natural Population -------------------------------------------------------- Core 85.99588 ( 99.9952% of 86) Valence 23.90724 ( 99.6135% of 24) Natural Minimal Basis 109.90311 ( 99.9119% of 110) Natural Rydberg Basis 0.09689 ( 0.0881% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.87)2p( 2.05)3p( 0.05)3d( 0.01) Br 2 [core]4S( 1.82)4p( 5.18)4d( 0.01) Br 3 [core]4S( 1.82)4p( 5.18)4d( 0.01) Br 4 [core]4S( 1.82)4p( 5.18)4d( 0.01) 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) 1.90 109.35695 0.64305 43 4 0 8 2 1 0.26 2(2) 1.90 109.35695 0.64305 43 4 0 8 2 1 0.26 3(1) 1.80 109.16987 0.83013 43 3 0 9 0 1 0.26 4(2) 1.80 109.16987 0.83013 43 3 0 9 0 1 0.26 5(1) 1.70 109.16987 0.83013 43 3 0 9 0 1 0.26 6(2) 1.70 109.16987 0.83013 43 3 0 9 0 1 0.26 7(1) 1.60 109.16987 0.83013 43 3 0 9 0 1 0.26 8(2) 1.60 109.16987 0.83013 43 3 0 9 0 1 0.26 9(1) 1.50 109.16987 0.83013 43 3 0 9 0 1 0.26 10(2) 1.50 109.16987 0.83013 43 3 0 9 0 1 0.26 11(1) 1.90 109.35695 0.64305 43 4 0 8 2 1 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 85.99585 ( 99.995% of 86) Valence Lewis 23.36109 ( 97.338% of 24) ================== ============================ Total Lewis 109.35695 ( 99.415% of 110) ----------------------------------------------------- Valence non-Lewis 0.57326 ( 0.521% of 110) Rydberg non-Lewis 0.06980 ( 0.063% of 110) ================== ============================ Total non-Lewis 0.64305 ( 0.585% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99580) BD ( 1) B 1 -Br 2 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5769 -0.0029 0.0000 0.0000 0.0000 -0.8143 -0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0215 ( 62.64%) 0.7915*Br 2 s( 23.14%)p 3.31( 76.65%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 -0.4800 0.0318 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8748 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0203 2. (1.99918) BD ( 2) B 1 -Br 2 ( 11.47%) 0.3387* B 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 -0.0605 0.0000 0.0000 0.0699 0.0000 0.0000 ( 88.53%) 0.9409*Br 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0000 0.0000 0.0000 0.0000 3. (1.99580) BD ( 1) B 1 -Br 3 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 -0.7052 -0.0401 -0.4071 -0.0232 0.0000 0.0000 0.0330 0.0000 0.0000 0.0190 -0.0215 ( 62.64%) 0.7915*Br 3 s( 23.14%)p 3.31( 76.65%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4800 -0.0318 0.0024 -0.0002 0.0000 0.0000 0.0000 0.7576 0.0313 0.0000 0.0000 0.4374 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 -0.0203 4. (1.99580) BD ( 1) B 1 -Br 4 ( 37.36%) 0.6112* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 0.7052 0.0401 -0.4071 -0.0232 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0190 -0.0215 ( 62.64%) 0.7915*Br 4 s( 23.14%)p 3.31( 76.65%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4800 -0.0318 0.0024 -0.0002 0.0000 0.0000 0.0000 -0.7576 -0.0313 0.0000 0.0000 0.4374 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 -0.0203 5. (1.99982) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99994) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99951) 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 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99997) 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 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) 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 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 0.0000 12. (1.99966) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 14. (1.99995) 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 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 15. (1.99992) 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 0.0000 -0.0006 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 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99991) 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99987) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 19. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99951) 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 0.0000 -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 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99974) 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 0.0000 1.0000 -0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) 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 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 0.0000 26. (1.99989) 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 0.0000 -0.0002 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 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 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 28. (1.99995) 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 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 29. (1.99988) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 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 30. (1.99994) 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99991) 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 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0004 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 33. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99994) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99951) 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99998) 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99974) 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 0.0000 -1.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99999) 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 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 0.0000 40. (1.99989) 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 0.0000 0.0002 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 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 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 42. (1.99995) 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 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 43. (1.99988) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 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 44. (1.99994) 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) 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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99991) 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 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 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 47. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 48. (1.98345) LP ( 1)Br 2 s( 76.93%)p 0.30( 23.07%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8770 0.0103 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.4802 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0058 0.0000 0.0047 49. (1.93333) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.9998 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.98345) LP ( 1)Br 3 s( 76.93%)p 0.30( 23.07%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8770 0.0103 -0.0012 0.0001 0.0000 0.0000 -0.0005 -0.4159 -0.0055 0.0000 -0.0003 -0.2401 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0047 51. (1.93333) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4999 0.0058 0.0000 -0.0001 0.8658 -0.0101 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0092 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0159 0.0000 0.0000 52. (1.81210) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0000 0.0000 0.0300 0.0000 0.0173 0.0000 0.0000 0.0000 0.0000 53. (1.98345) LP ( 1)Br 4 s( 76.93%)p 0.30( 23.07%)d 0.00( 0.01%) 0.0000 -0.0001 -0.0006 0.8770 0.0103 -0.0012 0.0001 0.0000 0.0000 0.0005 0.4159 0.0055 0.0000 -0.0003 -0.2401 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0001 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0047 54. (1.93333) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4999 -0.0058 0.0000 -0.0001 0.8658 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0159 0.0000 0.0000 55. (1.81210) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0116 0.0000 0.0000 0.0000 -0.0300 0.0000 0.0173 0.0000 0.0000 0.0000 0.0000 56. (0.02314) RY*( 1) B 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) 0.0000 0.0000 0.0000 0.0000 -0.0661 0.9708 0.0000 0.0000 0.0000 0.0000 -0.2306 0.0000 0.0000 0.0000 0.0000 57. (0.02314) RY*( 2) B 1 s( 0.00%)p 1.00( 94.68%)d 0.06( 5.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0661 0.9708 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2306 0.0000 58. (0.00461) RY*( 3) B 1 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0697 0.0043 0.0000 0.0000 0.9976 0.0000 0.0000 59. (0.00401) RY*( 4) B 1 s( 99.80%)p 0.00( 0.00%)d 0.00( 0.20%) 0.0000 -0.0033 0.9990 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0447 60. (0.00190) RY*( 5) B 1 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 1.0000 0.0000 0.0000 0.0000 61. (0.00179) RY*( 6) B 1 s( 0.00%)p 1.00( 5.54%)d17.06( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0322 0.2331 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 0.0000 0.0000 0.0000 62. (0.00179) RY*( 7) B 1 s( 0.00%)p 1.00( 5.54%)d17.06( 94.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 0.2331 0.0000 0.0000 0.0000 0.0000 0.0000 0.9719 0.0000 63. (0.00007) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 64. (0.00003) RY*( 9) B 1 s( 22.49%)p 0.00( 0.00%)d 3.45( 77.51%) 65. (0.00000) RY*(10) B 1 s( 77.85%)p 0.00( 0.00%)d 0.28( 22.15%) 66. (0.00105) RY*( 1)Br 2 s( 46.26%)p 0.90( 41.68%)d 0.26( 12.06%) 0.0000 0.0000 0.0000 0.0093 0.6413 0.2255 -0.0215 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0379 0.6445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2563 0.0000 0.2342 67. (0.00092) RY*( 2)Br 2 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00066) RY*( 3)Br 2 s( 0.00%)p 1.00( 76.24%)d 0.31( 23.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8731 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4874 0.0000 0.0000 0.0000 0.0000 69. (0.00021) RY*( 4)Br 2 s( 11.80%)p 0.96( 11.31%)d 6.52( 76.89%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3317 0.0863 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 -0.3326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8344 0.0000 -0.2697 70. (0.00012) RY*( 5)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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 71. (0.00008) RY*( 6)Br 2 s( 0.00%)p 1.00( 46.72%)d 1.14( 53.28%) 72. (0.00005) RY*( 7)Br 2 s( 11.64%)p 3.06( 35.63%)d 4.53( 52.74%) 73. (0.00001) RY*( 8)Br 2 s( 44.51%)p 0.26( 11.41%)d 0.99( 44.08%) 74. (0.00001) RY*( 9)Br 2 s( 88.30%)p 0.00( 0.24%)d 0.13( 11.46%) 75. (0.00001) RY*(10)Br 2 s( 0.00%)p 1.00( 23.89%)d 3.19( 76.11%) 76. (0.00000) RY*(11)Br 2 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 77. (0.00000) RY*(12)Br 2 s( 97.51%)p 0.00( 0.00%)d 0.03( 2.49%) 78. (0.00105) RY*( 1)Br 3 s( 46.26%)p 0.90( 41.68%)d 0.26( 12.06%) 0.0000 0.0000 0.0000 0.0093 0.6413 0.2255 -0.0215 0.0012 0.0000 0.0000 0.0328 -0.5582 0.0000 0.0000 0.0189 -0.3222 0.0000 0.0000 0.0000 0.0000 0.0000 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 0.1282 0.0000 0.2342 79. (0.00092) RY*( 2)Br 3 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.3651 0.0000 0.0000 0.0035 -0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3416 0.0000 0.0000 0.0000 0.0000 0.0000 0.5917 0.0000 0.0000 80. (0.00065) RY*( 3)Br 3 s( 0.00%)p 1.00( 76.23%)d 0.31( 23.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8731 0.0000 0.0000 0.0000 0.4223 0.0000 0.2438 0.0000 0.0000 0.0000 0.0000 81. (0.00021) RY*( 4)Br 3 s( 11.80%)p 0.96( 11.31%)d 6.52( 76.89%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3317 0.0863 -0.0107 0.0000 0.0000 -0.0433 0.2880 0.0000 0.0000 -0.0250 0.1663 0.0000 0.0000 0.0000 0.0000 0.0000 0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 0.0000 -0.2697 82. (0.00012) RY*( 5)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 -0.5000 0.0000 0.8660 0.0000 0.0000 0.0000 0.0000 83. (0.00008) RY*( 6)Br 3 s( 0.00%)p 1.00( 46.72%)d 1.14( 53.28%) 84. (0.00005) RY*( 7)Br 3 s( 11.64%)p 3.06( 35.63%)d 4.53( 52.74%) 85. (0.00001) RY*( 8)Br 3 s( 44.65%)p 0.26( 11.44%)d 0.98( 43.91%) 86. (0.00001) RY*( 9)Br 3 s( 0.00%)p 1.00( 23.89%)d 3.19( 76.11%) 87. (0.00000) RY*(10)Br 3 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 88. (0.00001) RY*(11)Br 3 s( 88.14%)p 0.00( 0.22%)d 0.13( 11.64%) 89. (0.00000) RY*(12)Br 3 s( 97.52%)p 0.00( 0.00%)d 0.03( 2.47%) 90. (0.00105) RY*( 1)Br 4 s( 46.26%)p 0.90( 41.68%)d 0.26( 12.06%) 0.0000 0.0000 0.0000 0.0093 0.6413 0.2255 -0.0215 0.0012 0.0000 0.0000 -0.0328 0.5582 0.0000 0.0000 0.0189 -0.3222 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 0.1282 0.0000 0.2342 91. (0.00092) RY*( 2)Br 4 s( 0.00%)p 1.00( 53.31%)d 0.88( 46.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.3651 0.0000 0.0000 -0.0035 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3416 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5917 0.0000 0.0000 92. (0.00065) RY*( 3)Br 4 s( 0.00%)p 1.00( 76.23%)d 0.31( 23.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8731 0.0000 0.0000 0.0000 -0.4223 0.0000 0.2438 0.0000 0.0000 0.0000 0.0000 93. (0.00021) RY*( 4)Br 4 s( 11.80%)p 0.96( 11.31%)d 6.52( 76.89%) 0.0000 0.0000 0.0000 -0.0174 -0.0113 0.3317 0.0863 -0.0107 0.0000 0.0000 0.0433 -0.2880 0.0000 0.0000 -0.0250 0.1663 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.4172 0.0000 -0.2697 94. (0.00012) RY*( 5)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 0.5000 0.0000 0.8660 0.0000 0.0000 0.0000 0.0000 95. (0.00008) RY*( 6)Br 4 s( 0.00%)p 1.00( 46.72%)d 1.14( 53.28%) 96. (0.00005) RY*( 7)Br 4 s( 11.64%)p 3.06( 35.63%)d 4.53( 52.74%) 97. (0.00001) RY*( 8)Br 4 s( 44.65%)p 0.26( 11.44%)d 0.98( 43.91%) 98. (0.00001) RY*( 9)Br 4 s( 0.00%)p 1.00( 23.89%)d 3.19( 76.11%) 99. (0.00000) RY*(10)Br 4 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 100. (0.00001) RY*(11)Br 4 s( 88.14%)p 0.00( 0.22%)d 0.13( 11.64%) 101. (0.00000) RY*(12)Br 4 s( 97.52%)p 0.00( 0.00%)d 0.03( 2.47%) 102. (0.06838) BD*( 1) B 1 -Br 2 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5769 -0.0029 0.0000 0.0000 0.0000 -0.8143 -0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0215 ( 37.36%) -0.6112*Br 2 s( 23.14%)p 3.31( 76.65%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 -0.4800 0.0318 -0.0024 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8748 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0203 103. (0.36813) BD*( 2) B 1 -Br 2 ( 88.53%) 0.9409* B 1 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9957 -0.0605 0.0000 0.0000 0.0699 0.0000 0.0000 ( 11.47%) -0.3387*Br 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0361 0.0000 0.0000 0.0000 0.0000 104. (0.06838) BD*( 1) B 1 -Br 3 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 -0.7052 -0.0401 -0.4071 -0.0232 0.0000 0.0000 0.0330 0.0000 0.0000 0.0190 -0.0215 ( 37.36%) -0.6112*Br 3 s( 23.14%)p 3.31( 76.65%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4800 -0.0318 0.0024 -0.0002 0.0000 0.0000 0.0000 0.7576 0.0313 0.0000 0.0000 0.4374 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 -0.0203 105. (0.06838) BD*( 1) B 1 -Br 4 ( 62.64%) 0.7915* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5769 0.0029 0.0000 0.7052 0.0401 -0.4071 -0.0232 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0190 -0.0215 ( 37.36%) -0.6112*Br 4 s( 23.14%)p 3.31( 76.65%)d 0.01( 0.20%) 0.0000 0.0000 0.0000 0.4800 -0.0318 0.0024 -0.0002 0.0000 0.0000 0.0000 -0.7576 -0.0313 0.0000 0.0000 0.4374 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.0000 -0.0203 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 ======================================================================================== 2. BD ( 2) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 49. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 51. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- -- 52. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 55. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 103. BD*( 2) B 1 -Br 2 90.0 90.0 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 2.64 1.24 0.051 3. BD ( 1) B 1 -Br 3 / 56. RY*( 1) B 1 1.98 1.24 0.044 3. BD ( 1) B 1 -Br 3 / 57. RY*( 2) B 1 0.66 1.24 0.026 4. BD ( 1) B 1 -Br 4 / 56. RY*( 1) B 1 1.98 1.24 0.044 4. BD ( 1) B 1 -Br 4 / 57. RY*( 2) B 1 0.66 1.24 0.026 7. CR ( 2)Br 2 / 57. RY*( 2) B 1 3.79 64.85 0.445 7. CR ( 2)Br 2 / 59. RY*( 4) B 1 1.02 64.92 0.230 8. CR ( 3)Br 2 / 57. RY*( 2) B 1 10.00 12.20 0.314 8. CR ( 3)Br 2 / 59. RY*( 4) B 1 0.93 12.28 0.096 8. CR ( 3)Br 2 /104. BD*( 1) B 1 -Br 3 0.95 11.86 0.096 8. CR ( 3)Br 2 /105. BD*( 1) B 1 -Br 4 0.95 11.86 0.096 12. CR ( 7)Br 2 / 57. RY*( 2) B 1 0.83 7.01 0.068 21. CR ( 2)Br 3 / 56. RY*( 1) B 1 2.84 64.85 0.385 21. CR ( 2)Br 3 / 57. RY*( 2) B 1 0.95 64.85 0.222 21. CR ( 2)Br 3 / 59. RY*( 4) B 1 1.02 64.92 0.230 22. CR ( 3)Br 3 / 56. RY*( 1) B 1 7.50 12.20 0.272 22. CR ( 3)Br 3 / 57. RY*( 2) B 1 2.50 12.20 0.157 22. CR ( 3)Br 3 / 59. RY*( 4) B 1 0.93 12.28 0.096 22. CR ( 3)Br 3 /102. BD*( 1) B 1 -Br 2 0.95 11.86 0.096 22. CR ( 3)Br 3 /105. BD*( 1) B 1 -Br 4 0.95 11.86 0.096 35. CR ( 2)Br 4 / 56. RY*( 1) B 1 2.84 64.85 0.385 35. CR ( 2)Br 4 / 57. RY*( 2) B 1 0.95 64.85 0.222 35. CR ( 2)Br 4 / 59. RY*( 4) B 1 1.02 64.92 0.230 36. CR ( 3)Br 4 / 56. RY*( 1) B 1 7.50 12.20 0.272 36. CR ( 3)Br 4 / 57. RY*( 2) B 1 2.50 12.20 0.157 36. CR ( 3)Br 4 / 59. RY*( 4) B 1 0.93 12.28 0.096 36. CR ( 3)Br 4 /102. BD*( 1) B 1 -Br 2 0.95 11.86 0.096 36. CR ( 3)Br 4 /104. BD*( 1) B 1 -Br 3 0.95 11.86 0.096 48. LP ( 1)Br 2 / 57. RY*( 2) B 1 14.32 1.51 0.131 48. LP ( 1)Br 2 / 59. RY*( 4) B 1 1.84 1.58 0.048 48. LP ( 1)Br 2 /104. BD*( 1) B 1 -Br 3 1.45 1.17 0.037 48. LP ( 1)Br 2 /105. BD*( 1) B 1 -Br 4 1.45 1.17 0.037 49. LP ( 2)Br 2 / 56. RY*( 1) B 1 1.91 0.78 0.035 49. LP ( 2)Br 2 /104. BD*( 1) B 1 -Br 3 9.01 0.43 0.056 49. LP ( 2)Br 2 /105. BD*( 1) B 1 -Br 4 9.01 0.43 0.056 50. LP ( 1)Br 3 / 56. RY*( 1) B 1 10.74 1.51 0.114 50. LP ( 1)Br 3 / 57. RY*( 2) B 1 3.58 1.51 0.066 50. LP ( 1)Br 3 / 59. RY*( 4) B 1 1.84 1.58 0.048 50. LP ( 1)Br 3 /102. BD*( 1) B 1 -Br 2 1.45 1.17 0.037 50. LP ( 1)Br 3 /105. BD*( 1) B 1 -Br 4 1.45 1.17 0.037 51. LP ( 2)Br 3 / 57. RY*( 2) B 1 1.43 0.78 0.030 51. LP ( 2)Br 3 /102. BD*( 1) B 1 -Br 2 9.01 0.43 0.056 51. LP ( 2)Br 3 /105. BD*( 1) B 1 -Br 4 9.01 0.43 0.056 52. LP ( 3)Br 3 / 60. RY*( 5) B 1 0.90 1.61 0.036 52. LP ( 3)Br 3 /103. BD*( 2) B 1 -Br 2 34.83 0.21 0.080 53. LP ( 1)Br 4 / 56. RY*( 1) B 1 10.74 1.51 0.114 53. LP ( 1)Br 4 / 57. RY*( 2) B 1 3.58 1.51 0.066 53. LP ( 1)Br 4 / 59. RY*( 4) B 1 1.84 1.58 0.048 53. LP ( 1)Br 4 /102. BD*( 1) B 1 -Br 2 1.45 1.17 0.037 53. LP ( 1)Br 4 /104. BD*( 1) B 1 -Br 3 1.45 1.17 0.037 54. LP ( 2)Br 4 / 57. RY*( 2) B 1 1.43 0.78 0.030 54. LP ( 2)Br 4 /102. BD*( 1) B 1 -Br 2 9.01 0.43 0.056 54. LP ( 2)Br 4 /104. BD*( 1) B 1 -Br 3 9.01 0.43 0.056 55. LP ( 3)Br 4 / 60. RY*( 5) B 1 0.90 1.61 0.036 55. LP ( 3)Br 4 /103. BD*( 2) B 1 -Br 2 34.83 0.21 0.080 103. BD*( 2) B 1 -Br 2 / 58. RY*( 3) B 1 1.91 1.39 0.106 103. BD*( 2) B 1 -Br 2 / 68. RY*( 3)Br 2 1.48 0.58 0.061 103. BD*( 2) B 1 -Br 2 / 75. RY*( 10)Br 2 0.61 0.69 0.043 103. BD*( 2) B 1 -Br 2 / 80. RY*( 3)Br 3 0.79 0.58 0.044 103. BD*( 2) B 1 -Br 2 / 92. RY*( 3)Br 4 0.79 0.58 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99580 -0.77247 57(g) 2. BD ( 2) B 1 -Br 2 1.99918 -0.34753 103(g) 3. BD ( 1) B 1 -Br 3 1.99580 -0.77247 56(g),57(g) 4. BD ( 1) B 1 -Br 4 1.99580 -0.77247 56(g),57(g) 5. CR ( 1) B 1 1.99982 -6.86039 6. CR ( 1)Br 2 2.00000 -476.74554 7. CR ( 2)Br 2 1.99994 -64.37945 57(v),59(v) 8. CR ( 3)Br 2 1.99951 -11.73617 57(v),104(v),105(v),59(v) 9. CR ( 4)Br 2 2.00000 -56.40984 10. CR ( 5)Br 2 1.99997 -6.53732 11. CR ( 6)Br 2 1.99998 -56.41221 12. CR ( 7)Br 2 1.99966 -6.54391 57(v) 13. CR ( 8)Br 2 2.00000 -56.41055 14. CR ( 9)Br 2 1.99995 -6.53979 15. CR ( 10)Br 2 1.99992 -2.66925 16. CR ( 11)Br 2 2.00000 -2.66346 17. CR ( 12)Br 2 1.99991 -2.67126 18. CR ( 13)Br 2 1.99987 -2.66942 19. CR ( 14)Br 2 1.99996 -2.66679 20. CR ( 1)Br 3 2.00000 -476.74554 21. CR ( 2)Br 3 1.99994 -64.37945 56(v),59(v),57(v) 22. CR ( 3)Br 3 1.99951 -11.73617 56(v),57(v),102(v),105(v) 59(v) 23. CR ( 4)Br 3 1.99998 -56.41161 24. CR ( 5)Br 3 1.99974 -6.54226 25. CR ( 6)Br 3 1.99999 -56.41043 26. CR ( 7)Br 3 1.99989 -6.53897 27. CR ( 8)Br 3 2.00000 -56.41055 28. CR ( 9)Br 3 1.99995 -6.53979 103(v) 29. CR ( 10)Br 3 1.99988 -2.66937 30. CR ( 11)Br 3 1.99994 -2.66931 31. CR ( 12)Br 3 1.99998 -2.66541 32. CR ( 13)Br 3 1.99991 -2.66929 33. CR ( 14)Br 3 1.99996 -2.66679 34. CR ( 1)Br 4 2.00000 -476.74554 35. CR ( 2)Br 4 1.99994 -64.37945 56(v),59(v),57(v) 36. CR ( 3)Br 4 1.99951 -11.73617 56(v),57(v),102(v),104(v) 59(v) 37. CR ( 4)Br 4 1.99998 -56.41161 38. CR ( 5)Br 4 1.99974 -6.54226 39. CR ( 6)Br 4 1.99999 -56.41043 40. CR ( 7)Br 4 1.99989 -6.53897 41. CR ( 8)Br 4 2.00000 -56.41055 42. CR ( 9)Br 4 1.99995 -6.53979 103(v) 43. CR ( 10)Br 4 1.99988 -2.66937 44. CR ( 11)Br 4 1.99994 -2.66931 45. CR ( 12)Br 4 1.99998 -2.66541 46. CR ( 13)Br 4 1.99991 -2.66929 47. CR ( 14)Br 4 1.99996 -2.66679 48. LP ( 1)Br 2 1.98345 -1.04185 57(v),59(v),104(v),105(v) 49. LP ( 2)Br 2 1.93333 -0.31044 104(v),105(v),56(v) 50. LP ( 1)Br 3 1.98345 -1.04185 56(v),57(v),59(v),102(v) 105(v) 51. LP ( 2)Br 3 1.93333 -0.31044 102(v),105(v),57(v) 52. LP ( 3)Br 3 1.81210 -0.31264 103(v),60(v) 53. LP ( 1)Br 4 1.98345 -1.04185 56(v),57(v),59(v),102(v) 104(v) 54. LP ( 2)Br 4 1.93333 -0.31044 102(v),104(v),57(v) 55. LP ( 3)Br 4 1.81210 -0.31264 103(v),60(v) 56. RY*( 1) B 1 0.02314 0.46806 57. RY*( 2) B 1 0.02314 0.46806 58. RY*( 3) B 1 0.00461 1.28914 59. RY*( 4) B 1 0.00401 0.54309 60. RY*( 5) B 1 0.00190 1.29617 61. RY*( 6) B 1 0.00179 1.54788 62. RY*( 7) B 1 0.00179 1.54788 63. RY*( 8) B 1 0.00007 0.42010 64. RY*( 9) B 1 0.00003 1.93185 65. RY*( 10) B 1 0.00000 2.90027 66. RY*( 1)Br 2 0.00105 0.94978 67. RY*( 2)Br 2 0.00092 0.54081 68. RY*( 3)Br 2 0.00066 0.47573 69. RY*( 4)Br 2 0.00021 0.95772 70. RY*( 5)Br 2 0.00012 0.45336 71. RY*( 6)Br 2 0.00008 0.77879 72. RY*( 7)Br 2 0.00005 0.75120 73. RY*( 8)Br 2 0.00001 1.01936 74. RY*( 9)Br 2 0.00001 1.31384 75. RY*( 10)Br 2 0.00001 0.58354 76. RY*( 11)Br 2 0.00000 28.71521 77. RY*( 12)Br 2 0.00000 51.80144 78. RY*( 1)Br 3 0.00105 0.94978 79. RY*( 2)Br 3 0.00092 0.54081 80. RY*( 3)Br 3 0.00065 0.47584 81. RY*( 4)Br 3 0.00021 0.95772 82. RY*( 5)Br 3 0.00012 0.45336 83. RY*( 6)Br 3 0.00008 0.77879 84. RY*( 7)Br 3 0.00005 0.75120 85. RY*( 8)Br 3 0.00001 1.01051 86. RY*( 9)Br 3 0.00001 0.58354 87. RY*( 10)Br 3 0.00000 28.71464 88. RY*( 11)Br 3 0.00001 1.31965 89. RY*( 12)Br 3 0.00000 51.80506 90. RY*( 1)Br 4 0.00105 0.94978 91. RY*( 2)Br 4 0.00092 0.54081 92. RY*( 3)Br 4 0.00065 0.47584 93. RY*( 4)Br 4 0.00021 0.95772 94. RY*( 5)Br 4 0.00012 0.45336 95. RY*( 6)Br 4 0.00008 0.77879 96. RY*( 7)Br 4 0.00005 0.75120 97. RY*( 8)Br 4 0.00001 1.01051 98. RY*( 9)Br 4 0.00001 0.58354 99. RY*( 10)Br 4 0.00000 28.71464 100. RY*( 11)Br 4 0.00001 1.31965 101. RY*( 12)Br 4 0.00000 51.80506 102. BD*( 1) B 1 -Br 2 0.06838 0.12444 103. BD*( 2) B 1 -Br 2 0.36813 -0.10215 58(g),68(g),80(v),92(v) 75(g) 104. BD*( 1) B 1 -Br 3 0.06838 0.12444 105. BD*( 1) B 1 -Br 4 0.06838 0.12444 ------------------------------- Total Lewis 109.35695 ( 99.4154%) Valence non-Lewis 0.57326 ( 0.5211%) Rydberg non-Lewis 0.06980 ( 0.0635%) ------------------------------- 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 --- -5.4886 -4.4292 -4.4291 0.0045 0.0188 0.0197 Low frequencies --- 150.8217 150.8232 279.8389 Diagonal vibrational polarizability: 12.1508666 12.1510075 0.2566477 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 -- 150.8217 150.8232 279.8389 Red. masses -- 67.2322 67.2334 78.9183 Frc consts -- 0.9011 0.9011 3.6412 IR Inten -- 0.1354 0.1354 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.41 0.00 0.00 0.00 0.41 0.00 0.00 0.00 0.00 2 35 0.54 0.00 0.00 0.00 0.51 0.00 0.00 0.58 0.00 3 35 -0.24 -0.45 0.00 0.45 -0.28 0.00 -0.50 -0.29 0.00 4 35 -0.24 0.45 0.00 -0.45 -0.28 0.00 0.50 -0.29 0.00 4 5 6 A2" E' E' Frequencies -- 385.1377 804.5938 804.6311 Red. masses -- 11.4470 11.7431 11.7430 Frc consts -- 1.0004 4.4790 4.4794 IR Inten -- 1.4146 288.4456 288.4758 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.99 0.00 0.00 0.00 0.99 0.00 2 35 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.08 0.00 3 35 0.00 0.00 -0.05 -0.07 -0.03 0.00 -0.03 -0.03 0.00 4 35 0.00 0.00 -0.05 -0.07 0.03 0.00 0.03 -0.03 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 -- 1530.055261530.055263060.11052 X -0.52573 0.85065 0.00000 Y 0.85065 0.52573 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) 0.05661 0.05661 0.02830 Rotational constants (GHZ): 1.17953 1.17953 0.58976 Zero-point vibrational energy 15407.0 (Joules/Mol) 3.68236 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.00 217.00 402.63 554.13 1157.63 (Kelvin) 1157.68 Zero-point correction= 0.005868 (Hartree/Particle) Thermal correction to Energy= 0.010909 Thermal correction to Enthalpy= 0.011853 Thermal correction to Gibbs Free Energy= -0.024968 Sum of electronic and zero-point Energies= -7740.070586 Sum of electronic and thermal Energies= -7740.065545 Sum of electronic and thermal Enthalpies= -7740.064601 Sum of electronic and thermal Free Energies= -7740.101422 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.845 14.264 77.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 26.789 Vibrational 5.068 8.303 8.284 Vibration 1 0.618 1.902 2.662 Vibration 2 0.618 1.902 2.662 Vibration 3 0.680 1.711 1.535 Vibration 4 0.754 1.502 1.019 Q Log10(Q) Ln(Q) Total Bot 0.305135D+12 11.484493 26.444021 Total V=0 0.152643D+15 14.183676 32.659121 Vib (Bot) 0.124655D-01 -1.904292 -4.384793 Vib (Bot) 1 0.134411D+01 0.128435 0.295732 Vib (Bot) 2 0.134409D+01 0.128430 0.295721 Vib (Bot) 3 0.687103D+00 -0.162978 -0.375271 Vib (Bot) 4 0.467764D+00 -0.329974 -0.759792 Vib (V=0) 0.623580D+01 0.794892 1.830306 Vib (V=0) 1 0.193410D+01 0.286478 0.659640 Vib (V=0) 2 0.193408D+01 0.286475 0.659633 Vib (V=0) 3 0.134977D+01 0.130260 0.299935 Vib (V=0) 4 0.118469D+01 0.073605 0.169483 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.159687D+06 5.203271 11.980974 ***** 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 0.000000000 0.000236334 0.000000000 3 35 -0.000204671 -0.000118167 0.000000000 4 35 0.000204671 -0.000118167 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236334 RMS 0.000118167 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 0.25040 Y1 0.00000 0.25042 Z1 0.00000 0.00000 0.05905 X2 -0.01694 0.00000 0.00000 0.02443 Y2 0.00000 -0.15000 0.00000 0.00000 0.19111 Z2 0.00000 0.00000 -0.01968 0.00000 0.00000 X3 -0.11673 -0.05762 0.00000 -0.00374 -0.01282 Y3 -0.05761 -0.05021 0.00000 -0.01631 -0.02056 Z3 0.00000 0.00000 -0.01968 0.00000 0.00000 X4 -0.11673 0.05762 0.00000 -0.00374 0.01282 Y4 0.05761 -0.05021 0.00000 0.01631 -0.02056 Z4 0.00000 0.00000 -0.01968 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00652 X3 0.00000 0.14944 Y3 0.00000 0.07218 0.06610 Z3 0.00658 0.00000 0.00000 0.00652 X4 0.00000 -0.02897 0.00175 0.00000 0.14944 Y4 0.00000 -0.00175 0.00467 0.00000 -0.07218 Z4 0.00658 0.00000 0.00000 0.00658 0.00000 Y4 Z4 Y4 0.06610 Z4 0.00000 0.00652 ITU= 0 Eigenvalues --- 0.05751 0.05751 0.07147 0.23388 0.36848 Eigenvalues --- 0.36850 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.41D-08 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.59517 0.00024 0.00000 0.00101 0.00101 3.59618 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.11351 -0.00020 0.00000 -0.00088 -0.00088 -3.11438 Y3 -1.79758 -0.00012 0.00000 -0.00051 -0.00051 -1.79809 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.11351 0.00020 0.00000 0.00088 0.00088 3.11438 Y4 -1.79758 -0.00012 0.00000 -0.00051 -0.00051 -1.79809 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-3.582256D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d,p)|B1Br3|XX516|15-M ay-2018|0||# freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,f ull) geom=connectivity||bh3 frequency||0,1|B,0.,0.,0.|Br,0.0000000051, 1.90248,0.|Br,-1.6475960127,-0.9512399956,0.|Br,1.6475960076,-0.951240 0044,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-7740.0764541|RMSD=3. 984e-009|RMSF=1.182e-004|ZeroPoint=0.0058682|Thermal=0.0109088|Dipole= 0.,0.,0.|DipoleDeriv=1.7446329,0.,0.,0.,1.7447287,0.,0.,0.,0.123553,-0 .161983,0.,0.,0.,-1.0010689,0.,0.,0.,-0.0411827,-0.7913112,-0.3633489, 0.,-0.3633268,-0.3717922,0.,0.,0.,-0.0411839,-0.7913112,0.3633489,0.,0 .3633268,-0.3717922,0.,0.,0.,-0.0411839|Polar=73.1663462,0.,73.1652477 ,0.,0.,36.3731504|PG=D03H [O(B1),3C2(Br1)]|NImag=0||0.25039618,0.,0.25 042137,0.,0.,0.05905328,-0.01694294,0.,0.,0.02442582,0.,-0.14999772,0. ,0.,0.19111451,0.,0.,-0.01968433,0.,0.,0.00652239,-0.11673033,-0.05761 539,0.,-0.00374026,-0.01281827,0.,0.14944234,-0.05761163,-0.05020923,0 .,-0.01631364,-0.02055957,0.,0.07217832,0.06609799,0.,0.,-0.01968440,0 .,0.,0.00658097,0.,0.,0.00652238,-0.11673033,0.05761539,0.,-0.00374026 ,0.01281827,0.,-0.02896923,0.00174768,0.,0.14944234,0.05761163,-0.0502 0923,0.,0.01631364,-0.02055957,0.,-0.00174768,0.00466940,0.,-0.0721783 2,0.06609799,0.,0.,-0.01968440,0.,0.,0.00658097,0.,0.,0.00658097,0.,0. ,0.00652238||0.,0.,0.,0.,-0.00023633,0.,0.00020467,0.00011817,0.,-0.00 020467,0.00011817,0.|||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 14:13:26 2018.