Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3328. 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=\\icnas2.cc.ic.ac.uk\aa12116\Chemistry\3rdyearlab\Project\AA12_BORZ_FREQ.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine freq Optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.25651 0.72545 0. H 2.29144 1.32296 0. B 0. -1.4509 0. H 0. -2.64593 0. B -1.25651 0.72545 0. H -2.29144 1.32296 0. N 0. 1.40919 0. H 0. 2.41892 0. N 1.2204 -0.7046 0. H 2.09485 -1.20946 0. N -1.2204 -0.7046 0. H -2.09485 -1.20946 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 1.256514 0.725449 0.000000 2 1 0 2.291440 1.322964 0.000000 3 5 0 0.000000 -1.450897 0.000000 4 1 0 0.000000 -2.645927 0.000000 5 5 0 -1.256514 0.725449 0.000000 6 1 0 -2.291440 1.322964 0.000000 7 7 0 0.000000 1.409191 0.000000 8 1 0 0.000000 2.418921 0.000000 9 7 0 1.220395 -0.704596 0.000000 10 1 0 2.094847 -1.209461 0.000000 11 7 0 -1.220395 -0.704596 0.000000 12 1 0 -2.094847 -1.209461 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195030 0.000000 3 B 2.513028 3.597916 0.000000 4 H 3.597917 4.582880 1.195030 0.000000 5 B 2.513028 3.597916 2.513028 3.597917 0.000000 6 H 3.597916 4.582880 3.597916 4.582880 1.195030 7 N 1.430500 2.293062 2.860088 4.055118 1.430500 8 H 2.108714 2.540043 3.869818 5.064848 2.108714 9 N 1.430501 2.293063 1.430500 2.293061 2.860089 10 H 2.108715 2.540044 2.108714 2.540043 3.869819 11 N 2.860089 4.055118 1.430500 2.293061 1.430501 12 H 3.869819 5.064848 2.108714 2.540043 2.108715 6 7 8 9 10 6 H 0.000000 7 N 2.293062 0.000000 8 H 2.540043 1.009730 0.000000 9 N 4.055118 2.440791 3.353464 0.000000 10 H 5.064848 3.353464 4.189694 1.009730 0.000000 11 N 2.293063 2.440791 3.353464 2.440790 3.353464 12 H 2.540044 3.353464 4.189694 3.353464 4.189694 11 12 11 N 0.000000 12 H 1.009730 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 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 1.256514 0.725449 0.000000 2 1 0 2.291440 1.322964 0.000000 3 5 0 0.000000 -1.450898 0.000000 4 1 0 0.000000 -2.645927 0.000000 5 5 0 -1.256514 0.725449 0.000000 6 1 0 -2.291440 1.322964 0.000000 7 7 0 0.000000 1.409191 0.000000 8 1 0 0.000000 2.418921 0.000000 9 7 0 1.220395 -0.704596 0.000000 10 1 0 2.094847 -1.209461 0.000000 11 7 0 -1.220395 -0.704596 0.000000 12 1 0 -2.094847 -1.209461 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696355 5.2696355 2.6348178 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7639288178 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587875 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 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=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.33D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.47D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.24D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 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') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31543 -14.31543 -14.31543 -6.74676 -6.74675 Alpha occ. eigenvalues -- -6.74675 -0.88858 -0.83515 -0.83515 -0.55134 Alpha occ. eigenvalues -- -0.52458 -0.52458 -0.43397 -0.43397 -0.43202 Alpha occ. eigenvalues -- -0.38646 -0.36135 -0.31996 -0.31996 -0.27592 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08955 0.11826 0.11826 Alpha virt. eigenvalues -- 0.12503 0.16901 0.19642 0.19642 0.24249 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28705 0.34575 0.34575 Alpha virt. eigenvalues -- 0.42109 0.45501 0.45501 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50093 0.55310 0.55310 0.63696 0.67033 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79022 0.79022 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88027 0.88508 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02087 1.07234 1.07234 1.09349 Alpha virt. eigenvalues -- 1.11070 1.12907 1.20957 1.20957 1.24718 Alpha virt. eigenvalues -- 1.24718 1.30867 1.30867 1.31038 1.42178 Alpha virt. eigenvalues -- 1.42178 1.49856 1.66295 1.74491 1.74491 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84799 1.84799 1.91407 Alpha virt. eigenvalues -- 1.93289 1.93289 1.98914 2.14888 2.14888 Alpha virt. eigenvalues -- 2.29928 2.32512 2.33080 2.33080 2.34727 Alpha virt. eigenvalues -- 2.34727 2.35656 2.37705 2.37705 2.44111 Alpha virt. eigenvalues -- 2.47268 2.49636 2.49636 2.59840 2.59840 Alpha virt. eigenvalues -- 2.71137 2.71137 2.73534 2.90064 2.90064 Alpha virt. eigenvalues -- 2.90155 3.11316 3.14818 3.14818 3.15235 Alpha virt. eigenvalues -- 3.44243 3.44243 3.56559 3.62935 3.62935 Alpha virt. eigenvalues -- 4.02055 4.16625 4.16625 4.31366 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31543 -14.31543 -14.31543 -6.74676 -6.74675 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 2 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 3 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00054 4 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 7 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00168 8 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 11 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 12 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 13 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 17 2S 0.00000 0.00000 0.00006 0.00411 0.00018 18 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 19 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 0.81057 22 2S 0.00000 -0.00012 0.00022 0.03277 0.04616 23 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00048 -0.00054 -0.00460 -0.00974 27 3PX -0.00036 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00015 -0.00008 0.00566 -0.00295 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.00018 0.00025 -0.00489 -0.00694 31 4YY 0.00000 -0.00004 0.00007 -0.00446 -0.00778 32 4ZZ 0.00000 0.00005 -0.00006 -0.00588 -0.00838 33 4XY 0.00023 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 37 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 38 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 42 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 43 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 44 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 47 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00168 48 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00003 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 51 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 52 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 53 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 57 2S 0.00000 0.00000 0.00006 0.00411 0.00018 58 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 59 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 62 2S 0.00000 0.02840 0.02017 0.00097 0.00015 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00368 0.00246 -0.00857 -0.00118 67 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 71 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00048 72 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 73 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00017 0.00014 -0.00022 -0.00003 77 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 78 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00014 82 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 83 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00017 84 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00318 -0.00184 0.00246 -0.00857 0.00059 87 3PX -0.00009 0.00004 0.00009 0.00426 0.00172 88 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00219 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 91 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 92 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 93 4XY -0.00010 0.00007 -0.00005 0.00018 0.00021 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00001 97 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 98 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 99 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00014 102 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 103 2PX 0.00028 0.00016 -0.00021 0.00033 0.00017 104 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00318 -0.00184 0.00246 -0.00857 0.00059 107 3PX -0.00009 -0.00004 -0.00009 -0.00426 -0.00172 108 3PY -0.00004 -0.00005 -0.00005 -0.00246 0.00219 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00594 0.00345 -0.00493 0.00015 0.00002 111 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00037 112 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00002 113 4XY -0.00010 -0.00007 0.00005 -0.00018 -0.00021 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00001 117 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 118 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 119 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.74675 -0.88858 -0.83515 -0.83515 -0.55134 1 1 B 1S 0.70198 -0.06919 -0.04657 -0.02689 0.03777 2 2S 0.03997 0.09788 0.06996 0.04039 -0.06505 3 2PX -0.00105 -0.05742 0.00169 -0.07645 0.09693 4 2PY -0.00054 -0.03315 -0.07645 0.08996 0.05596 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00844 0.01731 0.00102 0.00059 -0.04677 7 3PX 0.00198 0.01139 0.01169 0.01316 0.02329 8 3PY 0.00168 0.00658 0.01316 -0.00351 0.01345 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00672 0.00611 -0.00739 0.01706 -0.01009 11 4YY -0.00603 0.01124 0.01683 -0.01161 0.00324 12 4ZZ -0.00726 -0.00994 -0.00599 -0.00346 0.00478 13 4XY -0.00025 -0.00514 0.00041 -0.01398 -0.01333 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00052 0.01312 0.01184 0.00683 0.01444 17 2S -0.00031 -0.00098 -0.00175 -0.00101 0.00445 18 3PX -0.00010 -0.00156 -0.00117 -0.00165 -0.00190 19 3PY -0.00011 -0.00090 -0.00165 0.00074 -0.00110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 -0.06919 0.00000 0.05377 0.03777 22 2S 0.00000 0.09788 0.00000 -0.08078 -0.06505 23 2PX -0.00011 0.00000 0.13410 0.00000 0.00000 24 2PY 0.00000 0.06631 0.00000 -0.04245 -0.11192 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.01731 0.00000 -0.00118 -0.04677 27 3PX -0.00094 0.00000 -0.01111 0.00000 0.00000 28 3PY 0.00000 -0.01315 0.00000 0.01929 -0.02690 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.01381 0.00000 -0.01208 0.00991 31 4YY 0.00000 0.00354 0.00000 0.00118 -0.01676 32 4ZZ 0.00000 -0.00994 0.00000 0.00692 0.00478 33 4XY 0.00044 0.00000 0.02462 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.01312 0.00000 -0.01367 0.01444 37 2S 0.00000 -0.00098 0.00000 0.00202 0.00445 38 3PX 0.00009 0.00000 0.00170 0.00000 0.00000 39 3PY 0.00000 0.00180 0.00000 -0.00212 0.00220 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.70198 -0.06919 0.04657 -0.02689 0.03777 42 2S -0.03997 0.09788 -0.06996 0.04039 -0.06505 43 2PX -0.00105 0.05742 0.00169 0.07645 -0.09693 44 2PY 0.00054 -0.03315 0.07645 0.08996 0.05596 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00844 0.01731 -0.00102 0.00059 -0.04677 47 3PX 0.00198 -0.01139 0.01169 -0.01316 -0.02329 48 3PY -0.00168 0.00658 -0.01316 -0.00351 0.01345 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00672 0.00611 0.00739 0.01706 -0.01009 51 4YY 0.00603 0.01124 -0.01683 -0.01161 0.00324 52 4ZZ 0.00726 -0.00994 0.00599 -0.00346 0.00478 53 4XY -0.00025 0.00514 0.00041 0.01398 0.01333 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00052 0.01312 -0.01184 0.00683 0.01444 57 2S 0.00031 -0.00098 0.00175 -0.00101 0.00445 58 3PX -0.00010 0.00156 -0.00117 0.00165 0.00190 59 3PY 0.00011 -0.00090 0.00165 0.00074 -0.00110 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.11422 0.00000 -0.17108 -0.01436 62 2S 0.00000 0.23216 0.00000 0.35096 0.02937 63 2PX 0.00027 0.00000 0.01845 0.00000 0.00000 64 2PY 0.00000 -0.01634 0.00000 0.03453 0.26458 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.23334 0.00000 0.35559 0.06460 67 3PX -0.00318 0.00000 0.01461 0.00000 0.00000 68 3PY 0.00000 -0.00786 0.00000 0.01227 0.10383 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00063 0.00000 -0.00328 -0.00526 71 4YY 0.00000 -0.00033 0.00000 -0.00504 0.00395 72 4ZZ 0.00000 -0.00791 0.00000 -0.01181 -0.00295 73 4XY -0.00035 0.00000 -0.00368 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.07129 0.00000 0.13497 0.15888 77 2S 0.00000 0.00669 0.00000 0.02810 0.08547 78 3PX 0.00056 0.00000 0.00003 0.00000 0.00000 79 3PY 0.00000 -0.00944 0.00000 -0.01722 -0.00834 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.00025 -0.11422 -0.14816 0.08554 -0.01436 82 2S -0.00013 0.23216 0.30394 -0.17548 0.02937 83 2PX -0.00003 -0.01415 0.03051 -0.00697 0.22913 84 2PY 0.00017 0.00817 -0.00697 0.02247 -0.13229 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00102 0.23334 0.30795 -0.17779 0.06460 87 3PX -0.00020 -0.00681 0.01285 0.00101 0.08992 88 3PY -0.00172 0.00393 0.00101 0.01402 -0.05192 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00049 -0.00040 -0.00536 -0.00009 0.00165 91 4YY -0.00012 -0.00055 -0.00184 0.00425 -0.00296 92 4ZZ 0.00004 -0.00791 -0.01023 0.00591 -0.00295 93 4XY 0.00002 -0.00015 -0.00016 -0.00204 -0.00461 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00002 0.07129 0.11689 -0.06748 0.15888 97 2S 0.00040 0.00669 0.02434 -0.01405 0.08547 98 3PX -0.00004 -0.00817 -0.01291 0.00747 -0.00723 99 3PY 0.00034 0.00472 0.00747 -0.00428 0.00417 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00025 -0.11422 0.14816 0.08554 -0.01436 102 2S 0.00013 0.23216 -0.30394 -0.17548 0.02937 103 2PX -0.00003 0.01415 0.03051 0.00697 -0.22913 104 2PY -0.00017 0.00817 0.00697 0.02247 -0.13229 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00102 0.23334 -0.30795 -0.17779 0.06460 107 3PX -0.00020 0.00681 0.01285 -0.00101 -0.08992 108 3PY 0.00172 0.00393 -0.00101 0.01402 -0.05192 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00049 -0.00040 0.00536 -0.00009 0.00165 111 4YY 0.00012 -0.00055 0.00184 0.00425 -0.00296 112 4ZZ -0.00004 -0.00791 0.01023 0.00591 -0.00295 113 4XY 0.00002 0.00015 -0.00016 0.00204 0.00461 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00002 0.07129 -0.11689 -0.06748 0.15888 117 2S -0.00040 0.00669 -0.02434 -0.01405 0.08547 118 3PX -0.00004 0.00817 -0.01291 -0.00747 0.00723 119 3PY -0.00034 0.00472 -0.00747 -0.00428 0.00417 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (E')--O (E')--O (E')--O (E')--O (A2')--O Eigenvalues -- -0.52458 -0.52458 -0.43397 -0.43397 -0.43202 1 1 B 1S 0.07592 -0.13149 -0.00653 -0.01131 0.00000 2 2S -0.12811 0.22189 0.00968 0.01677 0.00000 3 2PX -0.03011 -0.04394 0.14265 0.06787 -0.12621 4 2PY 0.07871 0.03011 -0.09684 0.14265 0.21860 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.06942 0.12024 0.00290 0.00502 0.00000 7 3PX -0.03575 0.04803 0.02999 0.04530 -0.04341 8 3PY -0.00674 0.03575 0.01067 0.02999 0.07518 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00116 0.00154 -0.02445 0.00938 0.01254 11 4YY -0.00528 0.00559 0.02283 -0.01219 -0.01254 12 4ZZ 0.00721 -0.01248 0.00039 0.00068 0.00000 13 4XY 0.00234 -0.00642 0.01245 -0.01292 -0.00836 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.05180 0.08972 0.04378 0.07583 0.00000 17 2S -0.01787 0.03095 0.03114 0.05394 0.00000 18 3PX 0.00295 -0.00575 -0.00111 -0.00392 -0.00063 19 3PY 0.00234 -0.00295 -0.00263 -0.00111 0.00108 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.15184 0.00000 0.01306 0.00000 0.00000 22 2S 0.25621 0.00000 -0.01936 0.00000 0.00000 23 2PX 0.00000 -0.09609 0.00000 -0.17920 0.25242 24 2PY 0.02656 0.00000 0.15023 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.13884 0.00000 -0.00580 0.00000 0.00000 27 3PX 0.00000 -0.01390 0.00000 -0.00664 0.08681 28 3PY -0.06867 0.00000 0.06261 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.01085 0.00000 -0.00333 0.00000 0.00000 31 4YY -0.00261 0.00000 0.00658 0.00000 0.00000 32 4ZZ -0.01441 0.00000 -0.00078 0.00000 0.00000 33 4XY 0.00000 -0.00237 0.00000 -0.03449 0.01672 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.10360 0.00000 -0.08756 0.00000 0.00000 37 2S 0.03573 0.00000 -0.06228 0.00000 0.00000 38 3PX 0.00000 -0.00064 0.00000 -0.00199 0.00125 39 3PY 0.00745 0.00000 -0.00456 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.07592 0.13149 -0.00653 0.01131 0.00000 42 2S -0.12811 -0.22189 0.00968 -0.01677 0.00000 43 2PX 0.03011 -0.04394 -0.14265 0.06787 -0.12621 44 2PY 0.07871 -0.03011 -0.09684 -0.14265 -0.21860 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.06942 -0.12024 0.00290 -0.00502 0.00000 47 3PX 0.03575 0.04803 -0.02999 0.04530 -0.04341 48 3PY -0.00674 -0.03575 0.01067 -0.02999 -0.07518 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00116 -0.00154 -0.02445 -0.00938 -0.01254 51 4YY -0.00528 -0.00559 0.02283 0.01219 0.01254 52 4ZZ 0.00721 0.01248 0.00039 -0.00068 0.00000 53 4XY -0.00234 -0.00642 -0.01245 -0.01292 -0.00836 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.05180 -0.08972 0.04378 -0.07583 0.00000 57 2S -0.01787 -0.03095 0.03114 -0.05394 0.00000 58 3PX -0.00295 -0.00575 0.00111 -0.00392 -0.00063 59 3PY 0.00234 0.00295 -0.00263 0.00111 -0.00108 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.01061 0.00000 0.03999 0.00000 0.00000 62 2S 0.02928 0.00000 -0.08958 0.00000 0.00000 63 2PX 0.00000 0.30826 0.00000 0.09107 0.30809 64 2PY 0.14588 0.00000 0.38019 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01005 0.00000 -0.11245 0.00000 0.00000 67 3PX 0.00000 0.13739 0.00000 0.05411 0.09440 68 3PY 0.08052 0.00000 0.16486 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00325 0.00000 -0.00280 0.00000 0.00000 71 4YY 0.00328 0.00000 0.01378 0.00000 0.00000 72 4ZZ -0.00066 0.00000 -0.00296 0.00000 0.00000 73 4XY 0.00000 -0.00639 0.00000 0.00391 0.00202 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.09475 0.00000 0.20850 0.00000 0.00000 77 2S 0.05108 0.00000 0.15816 0.00000 0.00000 78 3PX 0.00000 0.00910 0.00000 0.00400 0.01126 79 3PY -0.00562 0.00000 -0.00586 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00531 0.00919 -0.01999 0.03463 0.00000 82 2S -0.01464 -0.02535 0.04479 -0.07758 0.00000 83 2PX -0.19665 -0.03234 -0.12519 0.30791 -0.15404 84 2PY -0.19473 0.19665 0.16335 -0.12519 -0.26681 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00502 0.00870 0.05622 -0.09738 0.00000 87 3PX -0.09436 -0.02605 -0.04795 0.13717 -0.04720 88 3PY -0.08291 0.09436 0.08180 -0.04795 -0.08176 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00333 -0.00382 -0.00228 0.00981 -0.00152 91 4YY -0.00334 0.00379 -0.00321 -0.00030 0.00152 92 4ZZ 0.00033 0.00057 0.00148 -0.00256 0.00000 93 4XY 0.00440 0.00123 0.00584 -0.00620 -0.00101 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.04737 -0.08205 -0.10425 0.18056 0.00000 97 2S -0.02554 -0.04424 -0.07908 0.13697 0.00000 98 3PX -0.00151 0.00649 0.00427 -0.00340 -0.00563 99 3PY -0.00823 0.00151 0.00153 0.00427 -0.00975 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00531 -0.00919 -0.01999 -0.03463 0.00000 102 2S -0.01464 0.02535 0.04479 0.07758 0.00000 103 2PX 0.19665 -0.03234 0.12519 0.30791 -0.15404 104 2PY -0.19473 -0.19665 0.16335 0.12519 0.26681 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00502 -0.00870 0.05622 0.09738 0.00000 107 3PX 0.09436 -0.02605 0.04795 0.13717 -0.04720 108 3PY -0.08291 -0.09436 0.08180 0.04795 0.08176 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00333 0.00382 -0.00228 -0.00981 0.00152 111 4YY -0.00334 -0.00379 -0.00321 0.00030 -0.00152 112 4ZZ 0.00033 -0.00057 0.00148 0.00256 0.00000 113 4XY -0.00440 0.00123 -0.00584 -0.00620 -0.00101 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.04737 0.08205 -0.10425 -0.18056 0.00000 117 2S -0.02554 0.04424 -0.07908 -0.13697 0.00000 118 3PX 0.00151 0.00649 -0.00427 -0.00340 -0.00563 119 3PY -0.00823 -0.00151 0.00153 -0.00427 0.00975 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38646 -0.36135 -0.31996 -0.31996 -0.27592 1 1 B 1S -0.07273 0.00000 0.00661 0.01144 0.00000 2 2S 0.11754 0.00000 -0.00145 -0.00252 0.00000 3 2PX 0.15563 0.00000 -0.05652 -0.26133 0.00000 4 2PY 0.08985 0.00000 -0.19607 -0.05652 0.00000 5 2PZ 0.00000 0.15867 0.00000 0.00000 0.14943 6 3S 0.12208 0.00000 -0.01803 -0.03123 0.00000 7 3PX 0.03922 0.00000 0.01320 -0.01926 0.00000 8 3PY 0.02264 0.00000 -0.03450 0.01320 0.00000 9 3PZ 0.00000 0.08322 0.00000 0.00000 0.08577 10 4XX 0.00480 0.00000 -0.01503 -0.00969 0.00000 11 4YY -0.00539 0.00000 0.01294 0.00607 0.00000 12 4ZZ -0.00227 0.00000 -0.00182 -0.00315 0.00000 13 4XY 0.01019 0.00000 -0.00910 -0.02665 0.00000 14 4XZ 0.00000 -0.01357 0.00000 0.00000 0.00036 15 4YZ 0.00000 -0.00783 0.00000 0.00000 -0.01668 16 2 H 1S 0.18148 0.00000 -0.11585 -0.20066 0.00000 17 2S 0.17621 0.00000 -0.15654 -0.27113 0.00000 18 3PX -0.00684 0.00000 0.00359 0.00468 0.00000 19 3PY -0.00395 0.00000 0.00054 0.00359 0.00000 20 3PZ 0.00000 0.00260 0.00000 0.00000 0.00281 21 3 B 1S -0.07273 0.00000 -0.01321 0.00000 0.00000 22 2S 0.11754 0.00000 0.00291 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 -0.16344 0.00000 24 2PY -0.17970 0.00000 -0.29397 0.00000 0.00000 25 2PZ 0.00000 0.15867 0.00000 0.00000 0.00000 26 3S 0.12208 0.00000 0.03606 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 -0.04212 0.00000 28 3PY -0.04529 0.00000 -0.01164 0.00000 0.00000 29 3PZ 0.00000 0.08322 0.00000 0.00000 0.00000 30 4XX -0.01048 0.00000 -0.02554 0.00000 0.00000 31 4YY 0.00989 0.00000 0.02972 0.00000 0.00000 32 4ZZ -0.00227 0.00000 0.00363 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 -0.01089 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.02926 35 4YZ 0.00000 0.01567 0.00000 0.00000 0.00000 36 4 H 1S 0.18148 0.00000 0.23170 0.00000 0.00000 37 2S 0.17621 0.00000 0.31308 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 -0.00154 0.00000 39 3PY 0.00790 0.00000 0.00675 0.00000 0.00000 40 3PZ 0.00000 0.00260 0.00000 0.00000 0.00000 41 5 B 1S -0.07273 0.00000 0.00661 -0.01144 0.00000 42 2S 0.11754 0.00000 -0.00145 0.00252 0.00000 43 2PX -0.15563 0.00000 0.05652 -0.26133 0.00000 44 2PY 0.08985 0.00000 -0.19607 0.05652 0.00000 45 2PZ 0.00000 0.15867 0.00000 0.00000 -0.14943 46 3S 0.12208 0.00000 -0.01803 0.03123 0.00000 47 3PX -0.03922 0.00000 -0.01320 -0.01926 0.00000 48 3PY 0.02264 0.00000 -0.03450 -0.01320 0.00000 49 3PZ 0.00000 0.08322 0.00000 0.00000 -0.08577 50 4XX 0.00480 0.00000 -0.01503 0.00969 0.00000 51 4YY -0.00539 0.00000 0.01294 -0.00607 0.00000 52 4ZZ -0.00227 0.00000 -0.00182 0.00315 0.00000 53 4XY -0.01019 0.00000 0.00910 -0.02665 0.00000 54 4XZ 0.00000 0.01357 0.00000 0.00000 0.00036 55 4YZ 0.00000 -0.00783 0.00000 0.00000 0.01668 56 6 H 1S 0.18148 0.00000 -0.11585 0.20066 0.00000 57 2S 0.17621 0.00000 -0.15654 0.27113 0.00000 58 3PX 0.00684 0.00000 -0.00359 0.00468 0.00000 59 3PY -0.00395 0.00000 0.00054 -0.00359 0.00000 60 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00281 61 7 N 1S 0.02550 0.00000 -0.00276 0.00000 0.00000 62 2S -0.05830 0.00000 0.00447 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.27991 0.00000 64 2PY -0.02470 0.00000 0.08574 0.00000 0.00000 65 2PZ 0.00000 0.27555 0.00000 0.00000 0.00000 66 3S -0.08090 0.00000 0.04172 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.13253 0.00000 68 3PY -0.02477 0.00000 0.04896 0.00000 0.00000 69 3PZ 0.00000 0.18251 0.00000 0.00000 0.00000 70 4XX 0.01135 0.00000 -0.01059 0.00000 0.00000 71 4YY -0.00691 0.00000 0.01015 0.00000 0.00000 72 4ZZ 0.00182 0.00000 -0.00167 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00712 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00754 75 4YZ 0.00000 -0.00512 0.00000 0.00000 0.00000 76 8 H 1S -0.04572 0.00000 0.07182 0.00000 0.00000 77 2S -0.01743 0.00000 0.05356 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00742 0.00000 79 3PY 0.00209 0.00000 -0.00075 0.00000 0.00000 80 3PZ 0.00000 0.00847 0.00000 0.00000 0.00000 81 9 N 1S 0.02550 0.00000 0.00138 -0.00239 0.00000 82 2S -0.05830 0.00000 -0.00223 0.00387 0.00000 83 2PX -0.02139 0.00000 0.08408 0.13428 0.00000 84 2PY 0.01235 0.00000 0.23137 0.08408 0.00000 85 2PZ 0.00000 0.27555 0.00000 0.00000 0.39705 86 3S -0.08090 0.00000 -0.02086 0.03613 0.00000 87 3PX -0.02145 0.00000 0.03619 0.06985 0.00000 88 3PY 0.01238 0.00000 0.11164 0.03619 0.00000 89 3PZ 0.00000 0.18251 0.00000 0.00000 0.31337 90 4XX -0.00234 0.00000 -0.00711 0.00163 0.00000 91 4YY 0.00679 0.00000 0.00733 -0.00201 0.00000 92 4ZZ 0.00182 0.00000 0.00083 -0.00145 0.00000 93 4XY 0.00913 0.00000 0.00210 -0.01076 0.00000 94 4XZ 0.00000 -0.00444 0.00000 0.00000 0.00181 95 4YZ 0.00000 0.00256 0.00000 0.00000 0.00331 96 10 H 1S -0.04572 0.00000 -0.03591 0.06220 0.00000 97 2S -0.01743 0.00000 -0.02678 0.04638 0.00000 98 3PX 0.00181 0.00000 0.00354 0.00129 0.00000 99 3PY -0.00105 0.00000 0.00538 0.00354 0.00000 100 3PZ 0.00000 0.00847 0.00000 0.00000 0.01274 101 11 N 1S 0.02550 0.00000 0.00138 0.00239 0.00000 102 2S -0.05830 0.00000 -0.00223 -0.00387 0.00000 103 2PX 0.02139 0.00000 -0.08408 0.13428 0.00000 104 2PY 0.01235 0.00000 0.23137 -0.08408 0.00000 105 2PZ 0.00000 0.27555 0.00000 0.00000 -0.39705 106 3S -0.08090 0.00000 -0.02086 -0.03613 0.00000 107 3PX 0.02145 0.00000 -0.03619 0.06985 0.00000 108 3PY 0.01238 0.00000 0.11164 -0.03619 0.00000 109 3PZ 0.00000 0.18251 0.00000 0.00000 -0.31337 110 4XX -0.00234 0.00000 -0.00711 -0.00163 0.00000 111 4YY 0.00679 0.00000 0.00733 0.00201 0.00000 112 4ZZ 0.00182 0.00000 0.00083 0.00145 0.00000 113 4XY -0.00913 0.00000 -0.00210 -0.01076 0.00000 114 4XZ 0.00000 0.00444 0.00000 0.00000 0.00181 115 4YZ 0.00000 0.00256 0.00000 0.00000 -0.00331 116 12 H 1S -0.04572 0.00000 -0.03591 -0.06220 0.00000 117 2S -0.01743 0.00000 -0.02678 -0.04638 0.00000 118 3PX -0.00181 0.00000 -0.00354 0.00129 0.00000 119 3PY -0.00105 0.00000 0.00538 -0.00354 0.00000 120 3PZ 0.00000 0.00847 0.00000 0.00000 -0.01274 21 22 23 24 25 (E")--O (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- -0.27592 0.02424 0.02424 0.08955 0.11826 1 1 B 1S 0.00000 0.00000 0.00000 0.00648 0.02038 2 2S 0.00000 0.00000 0.00000 -0.06740 -0.02353 3 2PX 0.00000 0.00000 0.00000 -0.09622 0.07122 4 2PY 0.00000 0.00000 0.00000 -0.05555 0.07529 5 2PZ 0.08627 -0.20899 0.36198 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.09062 -0.02351 7 3PX 0.00000 0.00000 0.00000 -0.06935 -0.17618 8 3PY 0.00000 0.00000 0.00000 -0.04004 0.20203 9 3PZ 0.04952 -0.29184 0.50547 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00344 0.00110 11 4YY 0.00000 0.00000 0.00000 -0.01007 0.01181 12 4ZZ 0.00000 0.00000 0.00000 0.00044 -0.00652 13 4XY 0.00000 0.00000 0.00000 0.01351 -0.00356 14 4XZ -0.01668 -0.01381 0.00264 0.00000 0.00000 15 4YZ 0.01963 0.01331 0.01381 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 -0.00055 0.01419 17 2S 0.00000 0.00000 0.00000 0.21393 0.01275 18 3PX 0.00000 0.00000 0.00000 0.00256 -0.00254 19 3PY 0.00000 0.00000 0.00000 0.00148 0.00285 20 3PZ 0.00162 -0.00755 0.01308 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00000 0.00648 0.00000 22 2S 0.00000 0.00000 0.00000 -0.06740 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.05919 24 2PY 0.00000 0.00000 0.00000 0.11111 0.00000 25 2PZ -0.17255 0.41798 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 -0.09062 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.52610 28 3PY 0.00000 0.00000 0.00000 0.08008 0.00000 29 3PZ -0.09903 0.58367 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.01683 0.00000 31 4YY 0.00000 0.00000 0.00000 0.01019 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00044 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00715 34 4XZ 0.00000 0.00000 -0.02128 0.00000 0.00000 35 4YZ -0.00927 -0.01061 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 -0.00055 0.00000 37 2S 0.00000 0.00000 0.00000 0.21393 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 -0.00747 39 3PY 0.00000 0.00000 0.00000 -0.00295 0.00000 40 3PZ -0.00324 0.01511 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.00648 -0.02038 42 2S 0.00000 0.00000 0.00000 -0.06740 0.02353 43 2PX 0.00000 0.00000 0.00000 0.09622 0.07122 44 2PY 0.00000 0.00000 0.00000 -0.05555 -0.07529 45 2PZ 0.08627 -0.20899 -0.36198 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.09062 0.02351 47 3PX 0.00000 0.00000 0.00000 0.06935 -0.17618 48 3PY 0.00000 0.00000 0.00000 -0.04004 -0.20203 49 3PZ 0.04952 -0.29184 -0.50547 0.00000 0.00000 50 4XX 0.00000 0.00000 0.00000 0.00344 -0.00110 51 4YY 0.00000 0.00000 0.00000 -0.01007 -0.01181 52 4ZZ 0.00000 0.00000 0.00000 0.00044 0.00652 53 4XY 0.00000 0.00000 0.00000 -0.01351 -0.00356 54 4XZ 0.01668 0.01381 0.00264 0.00000 0.00000 55 4YZ 0.01963 0.01331 -0.01381 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 -0.00055 -0.01419 57 2S 0.00000 0.00000 0.00000 0.21393 -0.01275 58 3PX 0.00000 0.00000 0.00000 -0.00256 -0.00254 59 3PY 0.00000 0.00000 0.00000 0.00148 -0.00285 60 3PZ 0.00162 -0.00755 -0.01308 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.05878 0.00000 62 2S 0.00000 0.00000 0.00000 -0.10664 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.01951 64 2PY 0.00000 0.00000 0.00000 -0.11336 0.00000 65 2PZ 0.45848 0.23628 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.69383 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.05937 68 3PY 0.00000 0.00000 0.00000 -0.35514 0.00000 69 3PZ 0.36185 0.32887 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.00110 0.00000 71 4YY 0.00000 0.00000 0.00000 0.02779 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00876 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.01318 74 4XZ 0.00000 0.00000 0.03134 0.00000 0.00000 75 4YZ -0.00010 0.00915 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.10134 0.00000 77 2S 0.00000 0.00000 0.00000 0.94655 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00611 79 3PY 0.00000 0.00000 0.00000 0.00724 0.00000 80 3PZ 0.01471 0.00814 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.05878 -0.07458 82 2S 0.00000 0.00000 0.00000 -0.10664 0.08941 83 2PX 0.00000 0.00000 0.00000 -0.09818 0.18144 84 2PY 0.00000 0.00000 0.00000 0.05668 -0.09349 85 2PZ -0.22924 -0.11814 -0.20463 0.00000 0.00000 86 3S 0.00000 0.00000 0.00000 -0.69383 1.21637 87 3PX 0.00000 0.00000 0.00000 -0.30756 0.43004 88 3PY 0.00000 0.00000 0.00000 0.17757 -0.28257 89 3PZ -0.18093 -0.16443 -0.28481 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.02057 -0.01549 91 4YY 0.00000 0.00000 0.00000 0.00612 -0.02841 92 4ZZ 0.00000 0.00000 0.00000 0.00876 -0.02631 93 4XY 0.00000 0.00000 0.00000 -0.01445 0.00026 94 4XZ 0.00331 -0.01753 0.00097 0.00000 0.00000 95 4YZ 0.00563 -0.02121 0.01753 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.10134 -0.05339 97 2S 0.00000 0.00000 0.00000 0.94655 -1.10808 98 3PX 0.00000 0.00000 0.00000 0.00627 -0.00316 99 3PY 0.00000 0.00000 0.00000 -0.00362 0.00535 100 3PZ -0.00735 -0.00407 -0.00705 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.05878 0.07458 102 2S 0.00000 0.00000 0.00000 -0.10664 -0.08941 103 2PX 0.00000 0.00000 0.00000 0.09818 0.18144 104 2PY 0.00000 0.00000 0.00000 0.05668 0.09349 105 2PZ -0.22924 -0.11814 0.20463 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 -0.69383 -1.21637 107 3PX 0.00000 0.00000 0.00000 0.30756 0.43004 108 3PY 0.00000 0.00000 0.00000 0.17757 0.28257 109 3PZ -0.18093 -0.16443 0.28481 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.02057 0.01549 111 4YY 0.00000 0.00000 0.00000 0.00612 0.02841 112 4ZZ 0.00000 0.00000 0.00000 0.00876 0.02631 113 4XY 0.00000 0.00000 0.00000 0.01445 0.00026 114 4XZ -0.00331 0.01753 0.00097 0.00000 0.00000 115 4YZ 0.00563 -0.02121 -0.01753 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.10134 0.05339 117 2S 0.00000 0.00000 0.00000 0.94655 1.10808 118 3PX 0.00000 0.00000 0.00000 -0.00627 -0.00316 119 3PY 0.00000 0.00000 0.00000 -0.00362 -0.00535 120 3PZ -0.00735 -0.00407 0.00705 0.00000 0.00000 26 27 28 29 30 (E')--V (A2")--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.11826 0.12503 0.16901 0.19642 0.19642 1 1 B 1S 0.01177 0.00000 -0.07365 0.04351 -0.07537 2 2S -0.01359 0.00000 -0.03059 -0.04624 0.08008 3 2PX 0.07529 0.00000 0.07156 -0.01320 0.19770 4 2PY -0.01572 0.00000 0.04132 -0.18246 0.01320 5 2PZ 0.00000 0.20589 0.00000 0.00000 0.00000 6 3S -0.01357 0.00000 1.60981 -0.70663 1.22393 7 3PX 0.20203 0.00000 -0.07516 0.24266 0.48617 8 3PY -0.40946 0.00000 -0.04339 -0.76636 -0.24266 9 3PZ 0.00000 0.52706 0.00000 0.00000 0.00000 10 4XX 0.00683 0.00000 -0.00174 0.01409 0.01286 11 4YY 0.00063 0.00000 0.00431 -0.02204 0.00091 12 4ZZ -0.00377 0.00000 0.01933 -0.01030 0.01784 13 4XY -0.00619 0.00000 -0.00604 -0.00690 -0.01289 14 4XZ 0.00000 0.01213 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 16 2 H 1S 0.00819 0.00000 -0.07670 0.02965 -0.05136 17 2S 0.00736 0.00000 -0.82847 0.61025 -1.05698 18 3PX 0.00285 0.00000 -0.00276 0.00886 -0.00175 19 3PY -0.00583 0.00000 -0.00159 -0.00848 -0.00886 20 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 21 3 B 1S -0.02353 0.00000 -0.07365 -0.08703 0.00000 22 2S 0.02717 0.00000 -0.03059 0.09247 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.17484 24 2PY 0.11469 0.00000 -0.08264 -0.20532 0.00000 25 2PZ 0.00000 0.20589 0.00000 0.00000 0.00000 26 3S 0.02714 0.00000 1.60981 1.41327 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.90646 28 3PY -0.05954 0.00000 0.08678 -0.34607 0.00000 29 3PZ 0.00000 0.52706 0.00000 0.00000 0.00000 30 4XX -0.01363 0.00000 0.00733 0.01567 0.00000 31 4YY -0.00127 0.00000 -0.00476 0.00023 0.00000 32 4ZZ 0.00753 0.00000 0.01933 0.02060 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 -0.02484 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 -0.01400 0.00000 0.00000 0.00000 36 4 H 1S -0.01639 0.00000 -0.07670 -0.05931 0.00000 37 2S -0.01473 0.00000 -0.82847 -1.22049 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.01359 39 3PY -0.00090 0.00000 0.00319 0.00686 0.00000 40 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 41 5 B 1S 0.01177 0.00000 -0.07365 0.04351 0.07537 42 2S -0.01359 0.00000 -0.03059 -0.04624 -0.08008 43 2PX -0.07529 0.00000 -0.07156 0.01320 0.19770 44 2PY -0.01572 0.00000 0.04132 -0.18246 -0.01320 45 2PZ 0.00000 0.20589 0.00000 0.00000 0.00000 46 3S -0.01357 0.00000 1.60981 -0.70663 -1.22393 47 3PX -0.20203 0.00000 0.07516 -0.24266 0.48617 48 3PY -0.40946 0.00000 -0.04339 -0.76636 0.24266 49 3PZ 0.00000 0.52706 0.00000 0.00000 0.00000 50 4XX 0.00683 0.00000 -0.00174 0.01409 -0.01286 51 4YY 0.00063 0.00000 0.00431 -0.02204 -0.00091 52 4ZZ -0.00377 0.00000 0.01933 -0.01030 -0.01784 53 4XY 0.00619 0.00000 0.00604 0.00690 -0.01289 54 4XZ 0.00000 -0.01213 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 56 6 H 1S 0.00819 0.00000 -0.07670 0.02965 0.05136 57 2S 0.00736 0.00000 -0.82847 0.61025 1.05698 58 3PX -0.00285 0.00000 0.00276 -0.00886 -0.00175 59 3PY -0.00583 0.00000 -0.00159 -0.00848 0.00886 60 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 61 7 N 1S -0.08612 0.00000 0.06420 -0.05459 0.00000 62 2S 0.10324 0.00000 -0.06506 0.06828 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.02045 64 2PY 0.23542 0.00000 0.03323 -0.14836 0.00000 65 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 66 3S 1.40455 0.00000 -1.08035 0.93672 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.06948 68 3PY 0.59318 0.00000 0.36579 -0.37683 0.00000 69 3PZ 0.00000 -0.42580 0.00000 0.00000 0.00000 70 4XX -0.02885 0.00000 0.01688 -0.03602 0.00000 71 4YY -0.02185 0.00000 0.00505 0.01212 0.00000 72 4ZZ -0.03038 0.00000 0.04146 -0.02289 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00313 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.01148 0.00000 0.00000 0.00000 76 8 H 1S -0.06164 0.00000 -0.02425 0.09332 0.00000 77 2S -1.27951 0.00000 -0.05261 0.64307 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 -0.00547 79 3PY -0.00625 0.00000 0.00546 0.00352 0.00000 80 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 81 9 N 1S 0.04306 0.00000 0.06420 0.02730 0.04728 82 2S -0.05162 0.00000 -0.06506 -0.03414 -0.05913 83 2PX -0.09349 0.00000 0.02878 0.07310 0.10615 84 2PY 0.07349 0.00000 -0.01662 -0.02175 -0.07310 85 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 86 3S -0.70227 0.00000 -1.08035 -0.46836 -0.81122 87 3PX -0.28257 0.00000 0.31678 0.19326 0.26526 88 3PY 0.10377 0.00000 -0.18290 -0.04210 -0.19326 89 3PZ 0.00000 -0.42580 0.00000 0.00000 0.00000 90 4XX 0.02036 0.00000 0.00801 -0.00208 0.00110 91 4YY 0.00499 0.00000 0.01392 0.01403 0.01960 92 4ZZ 0.01519 0.00000 0.04146 0.01145 0.01982 93 4XY 0.00746 0.00000 0.00591 0.01068 0.02163 94 4XZ 0.00000 -0.00994 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 96 10 H 1S 0.03082 0.00000 -0.02425 -0.04666 -0.08082 97 2S 0.63975 0.00000 -0.05261 -0.32154 -0.55692 98 3PX 0.00535 0.00000 0.00472 0.00084 -0.00401 99 3PY 0.00302 0.00000 -0.00273 0.00498 -0.00084 100 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 101 11 N 1S 0.04306 0.00000 0.06420 0.02730 -0.04728 102 2S -0.05162 0.00000 -0.06506 -0.03414 0.05913 103 2PX 0.09349 0.00000 -0.02878 -0.07310 0.10615 104 2PY 0.07349 0.00000 -0.01662 -0.02175 0.07310 105 2PZ 0.00000 -0.27820 0.00000 0.00000 0.00000 106 3S -0.70227 0.00000 -1.08035 -0.46836 0.81122 107 3PX 0.28257 0.00000 -0.31678 -0.19326 0.26526 108 3PY 0.10377 0.00000 -0.18290 -0.04210 0.19326 109 3PZ 0.00000 -0.42580 0.00000 0.00000 0.00000 110 4XX 0.02036 0.00000 0.00801 -0.00208 -0.00110 111 4YY 0.00499 0.00000 0.01392 0.01403 -0.01960 112 4ZZ 0.01519 0.00000 0.04146 0.01145 -0.01982 113 4XY -0.00746 0.00000 -0.00591 -0.01068 0.02163 114 4XZ 0.00000 0.00994 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 116 12 H 1S 0.03082 0.00000 -0.02425 -0.04666 0.08082 117 2S 0.63975 0.00000 -0.05261 -0.32154 0.55692 118 3PX -0.00535 0.00000 -0.00472 -0.00084 -0.00401 119 3PY 0.00302 0.00000 -0.00273 0.00498 0.00084 120 3PZ 0.00000 -0.00994 0.00000 0.00000 0.00000 31 32 33 34 35 (A2')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 0.24249 0.27181 0.27181 0.28705 0.34575 1 1 B 1S 0.00000 0.02367 -0.04099 0.04005 0.04712 2 2S 0.00000 0.02423 -0.04197 -0.27238 -0.00356 3 2PX 0.01817 -0.15253 0.16441 -0.14806 0.05415 4 2PY -0.03147 0.01172 0.15253 -0.08548 0.27197 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.82451 1.42809 0.46680 -1.16694 7 3PX -0.81244 -0.92350 0.26511 -1.12876 0.84664 8 3PY 1.40718 0.80125 0.92350 -0.65169 0.88081 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00079 -0.02111 0.00278 0.00473 -0.01728 11 4YY 0.00079 0.01128 0.01424 -0.00619 0.00820 12 4ZZ 0.00000 -0.00677 0.01173 0.00636 -0.02012 13 4XY 0.00053 0.00662 0.01106 0.01092 -0.00400 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.01477 -0.02557 0.01420 -0.00781 17 2S 0.00000 0.76887 -1.33172 1.09657 -0.58108 18 3PX -0.00535 -0.00499 -0.00780 0.00827 -0.00571 19 3PY 0.00927 0.01356 0.00499 0.00477 0.00301 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 -0.04734 0.00000 0.04005 -0.09423 22 2S 0.00000 -0.04846 0.00000 -0.27238 0.00711 23 2PX -0.03633 0.00000 -0.09978 0.00000 0.00000 24 2PY 0.00000 -0.25248 0.00000 0.17096 0.36575 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 1.64901 0.00000 0.46680 2.33389 27 3PX 1.62487 0.00000 -1.33443 0.00000 0.00000 28 3PY 0.00000 -0.79829 0.00000 1.30338 2.34723 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00356 0.00000 -0.01165 -0.00967 31 4YY 0.00000 0.01609 0.00000 0.01019 0.02782 32 4ZZ 0.00000 0.01354 0.00000 0.00636 0.04024 33 4XY -0.00105 0.00000 0.02252 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.02953 0.00000 0.01420 0.01563 37 2S 0.00000 -1.53774 0.00000 1.09657 1.16216 38 3PX 0.01071 0.00000 -0.01644 0.00000 0.00000 39 3PY 0.00000 0.00492 0.00000 -0.00954 -0.00689 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.02367 0.04099 0.04005 0.04712 42 2S 0.00000 0.02423 0.04197 -0.27238 -0.00356 43 2PX 0.01817 0.15253 0.16441 0.14806 -0.05415 44 2PY 0.03147 0.01172 -0.15253 -0.08548 0.27197 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.82451 -1.42809 0.46680 -1.16694 47 3PX -0.81244 0.92350 0.26511 1.12876 -0.84664 48 3PY -1.40718 0.80125 -0.92350 -0.65169 0.88081 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00079 -0.02111 -0.00278 0.00473 -0.01728 51 4YY -0.00079 0.01128 -0.01424 -0.00619 0.00820 52 4ZZ 0.00000 -0.00677 -0.01173 0.00636 -0.02012 53 4XY 0.00053 -0.00662 0.01106 -0.01092 0.00400 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.01477 0.02557 0.01420 -0.00781 57 2S 0.00000 0.76887 1.33172 1.09657 -0.58108 58 3PX -0.00535 0.00499 -0.00780 -0.00827 0.00571 59 3PY -0.00927 0.01356 -0.00499 0.00477 0.00301 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.02418 0.00000 0.03215 -0.03511 62 2S 0.00000 0.01306 0.00000 0.01530 0.03720 63 2PX -0.15568 0.00000 -0.21712 0.00000 0.00000 64 2PY 0.00000 0.13415 0.00000 0.12411 -0.12104 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.77307 0.00000 -0.97277 0.79975 67 3PX -0.78531 0.00000 -0.66182 0.00000 0.00000 68 3PY 0.00000 0.39182 0.00000 0.90261 -0.63427 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.02714 0.00000 -0.01788 0.03160 71 4YY 0.00000 0.00570 0.00000 0.03686 -0.03764 72 4ZZ 0.00000 0.01380 0.00000 0.03858 -0.02057 73 4XY 0.02597 0.00000 0.02178 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.07555 0.00000 0.02465 -0.08009 77 2S 0.00000 -0.75372 0.00000 -0.60850 0.32907 78 3PX 0.01886 0.00000 0.00920 0.00000 0.00000 79 3PY 0.00000 -0.00563 0.00000 0.00783 -0.01035 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 -0.01209 -0.02094 0.03215 0.01755 82 2S 0.00000 -0.00653 -0.01131 0.01530 -0.01860 83 2PX 0.07784 0.03593 -0.15489 0.10748 0.15735 84 2PY 0.13482 0.19638 -0.03593 -0.06205 0.15151 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.38654 0.66950 -0.97277 -0.39988 87 3PX 0.39265 0.11691 -0.45932 0.78168 0.77193 88 3PY 0.68010 0.59432 -0.11691 -0.45130 0.70276 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.01948 -0.01968 -0.00141 0.02317 0.04201 91 4YY 0.01948 0.00325 -0.02703 -0.00420 -0.03899 92 4ZZ 0.00000 -0.00690 -0.01195 0.03858 0.01029 93 4XY -0.01299 -0.01479 -0.00384 -0.02737 0.00392 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.03777 0.06543 0.02465 0.04005 97 2S 0.00000 0.37686 0.65274 -0.60850 -0.16454 98 3PX -0.00943 -0.00155 0.00652 0.00678 0.01516 99 3PY -0.01634 -0.00831 0.00155 -0.00391 0.01592 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.01209 0.02094 0.03215 0.01755 102 2S 0.00000 -0.00653 0.01131 0.01530 -0.01860 103 2PX 0.07784 -0.03593 -0.15489 -0.10748 -0.15735 104 2PY -0.13482 0.19638 0.03593 -0.06205 0.15151 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.38654 -0.66950 -0.97277 -0.39988 107 3PX 0.39265 -0.11691 -0.45932 -0.78168 -0.77193 108 3PY -0.68010 0.59432 0.11691 -0.45130 0.70276 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.01948 -0.01968 0.00141 0.02317 0.04201 111 4YY -0.01948 0.00325 0.02703 -0.00420 -0.03899 112 4ZZ 0.00000 -0.00690 0.01195 0.03858 0.01029 113 4XY -0.01299 0.01479 -0.00384 0.02737 -0.00392 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.03777 -0.06543 0.02465 0.04005 117 2S 0.00000 0.37686 -0.65274 -0.60850 -0.16454 118 3PX -0.00943 0.00155 0.00652 -0.00678 -0.01516 119 3PY 0.01634 -0.00831 -0.00155 -0.00391 0.01592 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E')--V (A2")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.34575 0.42109 0.45501 0.45501 0.47911 1 1 B 1S -0.08161 0.00000 -0.00430 -0.00744 0.00000 2 2S 0.00616 0.00000 -0.38577 -0.66818 0.00000 3 2PX -0.33449 0.00000 -0.30522 -0.35319 0.00000 4 2PY -0.05415 0.00000 -0.00075 -0.30522 0.00000 5 2PZ 0.00000 0.67327 0.00000 0.00000 0.46742 6 3S 2.02121 0.00000 0.69352 1.20121 0.00000 7 3PX -1.85842 0.00000 0.81203 1.20910 0.00000 8 3PY -0.84664 0.00000 0.27145 0.81203 0.00000 9 3PZ 0.00000 -0.59878 0.00000 0.00000 -0.57134 10 4XX 0.01133 0.00000 -0.06672 -0.06004 0.00000 11 4YY 0.00440 0.00000 -0.00443 -0.06319 0.00000 12 4ZZ 0.03485 0.00000 0.00898 0.01556 0.00000 13 4XY 0.01933 0.00000 0.00182 -0.03387 0.00000 14 4XZ 0.00000 0.00687 0.00000 0.00000 -0.01711 15 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01908 16 2 H 1S 0.01353 0.00000 -0.15574 -0.26975 0.00000 17 2S 1.00646 0.00000 -0.46442 -0.80440 0.00000 18 3PX 0.00359 0.00000 0.00737 0.01682 0.00000 19 3PY 0.00571 0.00000 0.00830 0.00737 0.00000 20 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 21 3 B 1S 0.00000 0.00000 0.00859 0.00000 0.00000 22 2S 0.00000 0.00000 0.77155 0.00000 0.00000 23 2PX -0.24070 0.00000 0.00000 0.17546 0.00000 24 2PY 0.00000 0.00000 -0.52940 0.00000 0.00000 25 2PZ 0.00000 0.67327 0.00000 0.00000 -0.93483 26 3S 0.00000 0.00000 -1.38704 0.00000 0.00000 27 3PX -0.39200 0.00000 0.00000 -0.19738 0.00000 28 3PY 0.00000 0.00000 1.67792 0.00000 0.00000 29 3PZ 0.00000 -0.59878 0.00000 0.00000 1.14268 30 4XX 0.00000 0.00000 0.04273 0.00000 0.00000 31 4YY 0.00000 0.00000 0.09957 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.01797 0.00000 0.00000 33 4XY 0.01240 0.00000 0.00000 -0.03702 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 -0.00793 0.00000 0.00000 -0.04871 36 4 H 1S 0.00000 0.00000 0.31148 0.00000 0.00000 37 2S 0.00000 0.00000 0.92884 0.00000 0.00000 38 3PX -0.00631 0.00000 0.00000 0.00405 0.00000 39 3PY 0.00000 0.00000 0.02107 0.00000 0.00000 40 3PZ 0.00000 0.01140 0.00000 0.00000 0.00331 41 5 B 1S 0.08161 0.00000 -0.00430 0.00744 0.00000 42 2S -0.00616 0.00000 -0.38577 0.66818 0.00000 43 2PX -0.33449 0.00000 0.30522 -0.35319 0.00000 44 2PY 0.05415 0.00000 -0.00075 0.30522 0.00000 45 2PZ 0.00000 0.67327 0.00000 0.00000 0.46742 46 3S -2.02121 0.00000 0.69352 -1.20121 0.00000 47 3PX -1.85842 0.00000 -0.81203 1.20910 0.00000 48 3PY 0.84664 0.00000 0.27145 -0.81203 0.00000 49 3PZ 0.00000 -0.59878 0.00000 0.00000 -0.57134 50 4XX -0.01133 0.00000 -0.06672 0.06004 0.00000 51 4YY -0.00440 0.00000 -0.00443 0.06319 0.00000 52 4ZZ -0.03485 0.00000 0.00898 -0.01556 0.00000 53 4XY 0.01933 0.00000 -0.00182 -0.03387 0.00000 54 4XZ 0.00000 -0.00687 0.00000 0.00000 0.01711 55 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01908 56 6 H 1S -0.01353 0.00000 -0.15574 0.26975 0.00000 57 2S -1.00646 0.00000 -0.46442 0.80440 0.00000 58 3PX 0.00359 0.00000 -0.00737 0.01682 0.00000 59 3PY -0.00571 0.00000 0.00830 -0.00737 0.00000 60 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 61 7 N 1S 0.00000 0.00000 0.00493 0.00000 0.00000 62 2S 0.00000 0.00000 -0.09794 0.00000 0.00000 63 2PX -0.24236 0.00000 0.00000 -0.05371 0.00000 64 2PY 0.00000 0.00000 0.09556 0.00000 0.00000 65 2PZ 0.00000 -0.01351 0.00000 0.00000 0.05134 66 3S 0.00000 0.00000 0.34972 0.00000 0.00000 67 3PX -1.14843 0.00000 0.00000 -0.12666 0.00000 68 3PY 0.00000 0.00000 -0.09666 0.00000 0.00000 69 3PZ 0.00000 0.11939 0.00000 0.00000 0.09156 70 4XX 0.00000 0.00000 0.02286 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.03369 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.01392 0.00000 0.00000 73 4XY -0.04902 0.00000 0.00000 0.00064 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.02694 0.00000 0.00000 -0.03148 76 8 H 1S 0.00000 0.00000 -0.07185 0.00000 0.00000 77 2S 0.00000 0.00000 -0.10256 0.00000 0.00000 78 3PX -0.02467 0.00000 0.00000 0.03313 0.00000 79 3PY 0.00000 0.00000 -0.01502 0.00000 0.00000 80 3PZ 0.00000 -0.01311 0.00000 0.00000 -0.01051 81 9 N 1S 0.03040 0.00000 -0.00247 0.00427 0.00000 82 2S -0.03221 0.00000 0.04897 -0.08482 0.00000 83 2PX 0.03019 0.00000 -0.06464 0.05824 0.00000 84 2PY -0.15735 0.00000 -0.01639 -0.06464 0.00000 85 2PZ 0.00000 -0.01351 0.00000 0.00000 -0.02567 86 3S -0.69261 0.00000 -0.17486 0.30287 0.00000 87 3PX 0.18860 0.00000 -0.01299 -0.10416 0.00000 88 3PY -0.77193 0.00000 -0.11916 -0.01299 0.00000 89 3PZ 0.00000 0.11939 0.00000 0.00000 -0.04578 90 4XX -0.00078 0.00000 0.01019 -0.01670 0.00000 91 4YY 0.00600 0.00000 -0.00477 0.00731 0.00000 92 4ZZ 0.01781 0.00000 0.00696 -0.01205 0.00000 93 4XY -0.04224 0.00000 -0.01386 0.02464 0.00000 94 4XZ 0.00000 -0.02333 0.00000 0.00000 0.03435 95 4YZ 0.00000 0.01347 0.00000 0.00000 0.02802 96 10 H 1S 0.06936 0.00000 0.03593 -0.06222 0.00000 97 2S -0.28498 0.00000 0.05128 -0.08882 0.00000 98 3PX 0.00159 0.00000 0.02085 -0.00298 0.00000 99 3PY -0.01516 0.00000 0.02109 0.02085 0.00000 100 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00525 101 11 N 1S -0.03040 0.00000 -0.00247 -0.00427 0.00000 102 2S 0.03221 0.00000 0.04897 0.08482 0.00000 103 2PX 0.03019 0.00000 0.06464 0.05824 0.00000 104 2PY 0.15735 0.00000 -0.01639 0.06464 0.00000 105 2PZ 0.00000 -0.01351 0.00000 0.00000 -0.02567 106 3S 0.69261 0.00000 -0.17486 -0.30287 0.00000 107 3PX 0.18860 0.00000 0.01299 -0.10416 0.00000 108 3PY 0.77193 0.00000 -0.11916 0.01299 0.00000 109 3PZ 0.00000 0.11939 0.00000 0.00000 -0.04578 110 4XX 0.00078 0.00000 0.01019 0.01670 0.00000 111 4YY -0.00600 0.00000 -0.00477 -0.00731 0.00000 112 4ZZ -0.01781 0.00000 0.00696 0.01205 0.00000 113 4XY -0.04224 0.00000 0.01386 0.02464 0.00000 114 4XZ 0.00000 0.02333 0.00000 0.00000 -0.03435 115 4YZ 0.00000 0.01347 0.00000 0.00000 0.02802 116 12 H 1S -0.06936 0.00000 0.03593 0.06222 0.00000 117 2S 0.28498 0.00000 0.05128 0.08882 0.00000 118 3PX 0.00159 0.00000 -0.02085 -0.00298 0.00000 119 3PY 0.01516 0.00000 0.02109 -0.02085 0.00000 120 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00525 41 42 43 44 45 (E")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.47911 0.50093 0.55310 0.55310 0.63696 1 1 B 1S 0.00000 -0.00507 0.01111 0.01924 0.08314 2 2S 0.00000 -0.50130 -0.36781 -0.63706 -0.48439 3 2PX 0.00000 -0.28725 0.46133 -0.02181 0.34439 4 2PY 0.00000 -0.16584 -0.55451 0.46133 0.19884 5 2PZ -0.80959 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.92029 0.33336 0.57740 0.39618 7 3PX 0.00000 0.61991 -0.45506 0.30564 -0.47049 8 3PY 0.00000 0.35790 0.83110 -0.45506 -0.27164 9 3PZ 0.98959 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.07720 0.06971 -0.07278 0.03821 11 4YY 0.00000 -0.01095 -0.08840 0.04042 0.04757 12 4ZZ 0.00000 0.00386 -0.01041 -0.01803 -0.07310 13 4XY 0.00000 -0.06626 -0.06536 0.01581 -0.00935 14 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.01711 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.25295 -0.00733 -0.01269 0.15055 17 2S 0.00000 -0.28072 -0.10257 -0.17766 0.01779 18 3PX 0.00000 0.00690 0.00366 -0.00799 -0.00156 19 3PY 0.00000 0.00399 -0.01222 0.00366 -0.00090 20 3PZ 0.00286 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 -0.00507 -0.02221 0.00000 0.08314 22 2S 0.00000 -0.50130 0.73562 0.00000 -0.48439 23 2PX 0.00000 0.00000 0.00000 -0.82086 0.00000 24 2PY 0.00000 0.33169 0.24454 0.00000 -0.39767 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.92029 -0.66673 0.00000 0.39618 27 3PX 0.00000 0.00000 0.00000 1.09383 0.00000 28 3PY 0.00000 -0.71581 0.04291 0.00000 0.54328 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.02218 -0.00030 0.00000 0.05224 31 4YY 0.00000 -0.11033 0.03767 0.00000 0.03354 32 4ZZ 0.00000 0.00386 0.02082 0.00000 -0.07310 33 4XY 0.00000 0.00000 0.00000 0.12902 0.00000 34 4XZ 0.00921 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.25295 0.01466 0.00000 0.15055 37 2S 0.00000 -0.28072 0.20515 0.00000 0.01779 38 3PX 0.00000 0.00000 0.00000 -0.01434 0.00000 39 3PY 0.00000 -0.00797 -0.00588 0.00000 0.00180 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 -0.00507 0.01111 -0.01924 0.08314 42 2S 0.00000 -0.50130 -0.36781 0.63706 -0.48439 43 2PX 0.00000 0.28725 -0.46133 -0.02181 -0.34439 44 2PY 0.00000 -0.16584 -0.55451 -0.46133 0.19884 45 2PZ 0.80959 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.92029 0.33336 -0.57740 0.39618 47 3PX 0.00000 -0.61991 0.45506 0.30564 0.47049 48 3PY 0.00000 0.35790 0.83110 0.45506 -0.27164 49 3PZ -0.98959 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.07720 0.06971 0.07278 0.03821 51 4YY 0.00000 -0.01095 -0.08840 -0.04042 0.04757 52 4ZZ 0.00000 0.00386 -0.01041 0.01803 -0.07310 53 4XY 0.00000 0.06626 0.06536 0.01581 0.00935 54 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 55 4YZ -0.01711 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 -0.25295 -0.00733 0.01269 0.15055 57 2S 0.00000 -0.28072 -0.10257 0.17766 0.01779 58 3PX 0.00000 -0.00690 -0.00366 -0.00799 0.00156 59 3PY 0.00000 0.00399 -0.01222 -0.00366 -0.00090 60 3PZ -0.00286 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.01481 -0.05581 0.00000 -0.03834 62 2S 0.00000 0.06851 0.19350 0.00000 0.27928 63 2PX 0.00000 0.00000 0.00000 -0.00971 0.00000 64 2PY 0.00000 -0.05098 -0.10784 0.00000 -0.31089 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.01318 -0.36278 0.00000 -0.50623 67 3PX 0.00000 0.00000 0.00000 0.14465 0.00000 68 3PY 0.00000 -0.03965 -0.14084 0.00000 0.32850 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.03282 -0.11897 0.00000 -0.02091 71 4YY 0.00000 -0.04471 -0.02841 0.00000 -0.02986 72 4ZZ 0.00000 0.03477 0.09236 0.00000 0.09802 73 4XY 0.00000 0.00000 0.00000 0.01050 0.00000 74 4XZ -0.04785 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.21794 -0.13703 0.00000 -0.19176 77 2S 0.00000 -0.02050 -0.30472 0.00000 0.13960 78 3PX 0.00000 0.00000 0.00000 0.00195 0.00000 79 3PY 0.00000 -0.02125 -0.02419 0.00000 -0.00044 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 -0.01481 0.02791 -0.04834 -0.03834 82 2S 0.00000 0.06851 -0.09675 0.16757 0.27928 83 2PX 0.00000 -0.04415 0.04249 -0.08331 -0.26924 84 2PY 0.00000 0.02549 -0.03424 0.04249 0.15545 85 2PZ -0.04446 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.01318 0.18139 -0.31418 -0.50623 87 3PX 0.00000 -0.03434 0.12362 -0.06947 0.28449 88 3PY 0.00000 0.01982 0.07327 0.12362 -0.16425 89 3PZ -0.07930 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 -0.02533 0.03234 -0.04027 -0.02762 91 4YY 0.00000 0.01343 0.04134 -0.08736 -0.02315 92 4ZZ 0.00000 0.03477 -0.04618 0.07999 0.09802 93 4XY 0.00000 0.03876 0.02719 -0.03659 0.00448 94 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 95 4YZ -0.03435 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.21794 0.06852 -0.11867 -0.19176 97 2S 0.00000 -0.02050 0.15236 -0.26389 0.13960 98 3PX 0.00000 -0.01840 0.01132 -0.01765 -0.00038 99 3PY 0.00000 0.01063 -0.00458 0.01132 0.00022 100 3PZ 0.00910 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.01481 0.02791 0.04834 -0.03834 102 2S 0.00000 0.06851 -0.09675 -0.16757 0.27928 103 2PX 0.00000 0.04415 -0.04249 -0.08331 0.26924 104 2PY 0.00000 0.02549 -0.03424 -0.04249 0.15545 105 2PZ 0.04446 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.01318 0.18139 0.31418 -0.50623 107 3PX 0.00000 0.03434 -0.12362 -0.06947 -0.28449 108 3PY 0.00000 0.01982 0.07327 -0.12362 -0.16425 109 3PZ 0.07930 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.02533 0.03234 0.04027 -0.02762 111 4YY 0.00000 0.01343 0.04134 0.08736 -0.02315 112 4ZZ 0.00000 0.03477 -0.04618 -0.07999 0.09802 113 4XY 0.00000 -0.03876 -0.02719 -0.03659 -0.00448 114 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.03435 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.21794 0.06852 0.11867 -0.19176 117 2S 0.00000 -0.02050 0.15236 0.26389 0.13960 118 3PX 0.00000 0.01840 -0.01132 -0.01765 0.00038 119 3PY 0.00000 0.01063 -0.00458 -0.01132 0.00022 120 3PZ -0.00910 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67033 0.76392 0.76392 0.79022 0.79022 1 1 B 1S 0.00000 0.01191 0.02062 0.00000 0.00000 2 2S 0.00000 0.51172 0.88632 0.00000 0.00000 3 2PX -0.35718 -0.03539 -0.50744 0.00000 0.00000 4 2PY 0.61866 -0.46657 -0.03539 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.05944 0.03432 6 3S 0.00000 -1.27237 -2.20381 0.00000 0.00000 7 3PX 0.13709 1.50865 3.62811 0.00000 0.00000 8 3PY -0.23744 1.88606 1.50865 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.36858 -0.21280 10 4XX -0.07420 0.04211 0.06281 0.00000 0.00000 11 4YY 0.07420 -0.04599 -0.06953 0.00000 0.00000 12 4ZZ 0.00000 -0.00129 -0.00224 0.00000 0.00000 13 4XY 0.04947 0.07641 0.13909 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00150 0.01720 15 4YZ 0.00000 0.00000 0.00000 0.01720 -0.02136 16 2 H 1S 0.00000 0.04974 0.08615 0.00000 0.00000 17 2S 0.00000 -1.26060 -2.18342 0.00000 0.00000 18 3PX -0.01606 0.00873 0.01818 0.00000 0.00000 19 3PY 0.02782 0.00810 0.00873 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.01550 -0.00895 21 3 B 1S 0.00000 -0.02381 0.00000 0.00000 0.00000 22 2S 0.00000 -1.02344 0.00000 0.00000 0.00000 23 2PX 0.71436 0.00000 -0.44614 0.00000 0.00000 24 2PY 0.00000 -0.52787 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06864 26 3S 0.00000 2.54474 0.00000 0.00000 0.00000 27 3PX -0.27417 0.00000 1.01504 0.00000 0.00000 28 3PY 0.00000 4.49913 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.42560 30 4XX 0.00000 0.16254 0.00000 0.00000 0.00000 31 4YY 0.00000 -0.15478 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00259 0.00000 0.00000 0.00000 33 4XY -0.09893 0.00000 0.00675 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 -0.03128 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00843 36 4 H 1S 0.00000 -0.09948 0.00000 0.00000 0.00000 37 2S 0.00000 2.52119 0.00000 0.00000 0.00000 38 3PX 0.03212 0.00000 0.00306 0.00000 0.00000 39 3PY 0.00000 0.02322 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.01790 41 5 B 1S 0.00000 0.01191 -0.02062 0.00000 0.00000 42 2S 0.00000 0.51172 -0.88632 0.00000 0.00000 43 2PX -0.35718 0.03539 -0.50744 0.00000 0.00000 44 2PY -0.61866 -0.46657 0.03539 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.05944 0.03432 46 3S 0.00000 -1.27237 2.20381 0.00000 0.00000 47 3PX 0.13709 -1.50865 3.62811 0.00000 0.00000 48 3PY 0.23744 1.88606 -1.50865 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.36858 -0.21280 50 4XX 0.07420 0.04211 -0.06281 0.00000 0.00000 51 4YY -0.07420 -0.04599 0.06953 0.00000 0.00000 52 4ZZ 0.00000 -0.00129 0.00224 0.00000 0.00000 53 4XY 0.04947 -0.07641 0.13909 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00150 -0.01720 55 4YZ 0.00000 0.00000 0.00000 -0.01720 -0.02136 56 6 H 1S 0.00000 0.04974 -0.08615 0.00000 0.00000 57 2S 0.00000 -1.26060 2.18342 0.00000 0.00000 58 3PX -0.01606 -0.00873 0.01818 0.00000 0.00000 59 3PY -0.02782 0.00810 -0.00873 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.01550 -0.00895 61 7 N 1S 0.00000 -0.02500 0.00000 0.00000 0.00000 62 2S 0.00000 0.14102 0.00000 0.00000 0.00000 63 2PX -0.33955 0.00000 -0.33368 0.00000 0.00000 64 2PY 0.00000 0.15808 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.82503 66 3S 0.00000 0.86624 0.00000 0.00000 0.00000 67 3PX -0.22688 0.00000 0.73318 0.00000 0.00000 68 3PY 0.00000 -0.89959 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 1.07551 70 4XX 0.00000 0.01893 0.00000 0.00000 0.00000 71 4YY 0.00000 0.06081 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.02968 0.00000 0.00000 0.00000 73 4XY -0.07972 0.00000 -0.12514 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.01249 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.04038 76 8 H 1S 0.00000 0.01786 0.00000 0.00000 0.00000 77 2S 0.00000 -0.05940 0.00000 0.00000 0.00000 78 3PX -0.04822 0.00000 -0.02757 0.00000 0.00000 79 3PY 0.00000 -0.02969 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.01192 81 9 N 1S 0.00000 0.01250 -0.02165 0.00000 0.00000 82 2S 0.00000 -0.07051 0.12212 0.00000 0.00000 83 2PX 0.16978 -0.21294 0.03514 0.00000 0.00000 84 2PY 0.29406 -0.21074 -0.21294 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.71449 0.41251 86 3S 0.00000 -0.43312 0.75018 0.00000 0.00000 87 3PX 0.11344 0.70701 -0.49140 0.00000 0.00000 88 3PY 0.19648 0.32499 0.70701 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.93142 -0.53776 90 4XX 0.05979 -0.10645 -0.00333 0.00000 0.00000 91 4YY -0.05979 0.06658 0.07239 0.00000 0.00000 92 4ZZ 0.00000 0.01484 -0.02570 0.00000 0.00000 93 4XY 0.03986 -0.04372 -0.04942 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.02716 -0.02289 95 4YZ 0.00000 0.00000 0.00000 -0.02289 0.00073 96 10 H 1S 0.00000 -0.00893 0.01546 0.00000 0.00000 97 2S 0.00000 0.02970 -0.05144 0.00000 0.00000 98 3PX 0.02411 0.00092 -0.02916 0.00000 0.00000 99 3PY 0.04176 -0.02810 0.00092 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.01033 -0.00596 101 11 N 1S 0.00000 0.01250 0.02165 0.00000 0.00000 102 2S 0.00000 -0.07051 -0.12212 0.00000 0.00000 103 2PX 0.16978 0.21294 0.03514 0.00000 0.00000 104 2PY -0.29406 -0.21074 0.21294 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.71449 0.41251 106 3S 0.00000 -0.43312 -0.75018 0.00000 0.00000 107 3PX 0.11344 -0.70701 -0.49140 0.00000 0.00000 108 3PY -0.19648 0.32499 -0.70701 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.93142 -0.53776 110 4XX -0.05979 -0.10645 0.00333 0.00000 0.00000 111 4YY 0.05979 0.06658 -0.07239 0.00000 0.00000 112 4ZZ 0.00000 0.01484 0.02570 0.00000 0.00000 113 4XY 0.03986 0.04372 -0.04942 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.02716 0.02289 115 4YZ 0.00000 0.00000 0.00000 0.02289 0.00073 116 12 H 1S 0.00000 -0.00893 -0.01546 0.00000 0.00000 117 2S 0.00000 0.02970 0.05144 0.00000 0.00000 118 3PX 0.02411 -0.00092 -0.02916 0.00000 0.00000 119 3PY -0.04176 -0.02810 -0.00092 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.01033 -0.00596 51 52 53 54 55 (E')--V (E')--V (A1')--V (A2")--V (A1')--V Eigenvalues -- 0.83800 0.83800 0.87416 0.88027 0.88508 1 1 B 1S -0.02263 -0.03919 0.01543 0.00000 0.02362 2 2S 0.16507 0.28590 0.65780 0.00000 0.49737 3 2PX 0.12059 0.20582 0.23405 0.00000 -0.07557 4 2PY 0.06658 0.12059 0.13513 0.00000 -0.04363 5 2PZ 0.00000 0.00000 0.00000 -0.02517 0.00000 6 3S -0.64985 -1.12557 -1.64507 0.00000 -0.28895 7 3PX -0.28896 -0.95398 -1.24681 0.00000 -0.97937 8 3PY -0.62032 -0.28896 -0.71985 0.00000 -0.56544 9 3PZ 0.00000 0.00000 0.00000 -0.54119 0.00000 10 4XX -0.09859 -0.10901 -0.10564 0.00000 -0.03092 11 4YY 0.01431 -0.03696 0.05817 0.00000 0.03862 12 4ZZ 0.04970 0.08608 0.06539 0.00000 0.01816 13 4XY -0.04160 -0.11322 -0.16381 0.00000 -0.06954 14 4XZ 0.00000 0.00000 0.00000 -0.05458 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.03151 0.00000 16 2 H 1S -0.15291 -0.26485 -0.27020 0.00000 -0.19404 17 2S 0.70112 1.21437 1.68952 0.00000 1.08139 18 3PX -0.00877 -0.04254 -0.03510 0.00000 -0.00332 19 3PY -0.03241 -0.00877 -0.02026 0.00000 -0.00191 20 3PZ 0.00000 0.00000 0.00000 -0.04355 0.00000 21 3 B 1S 0.04526 0.00000 0.01543 0.00000 0.02362 22 2S -0.33013 0.00000 0.65780 0.00000 0.49737 23 2PX 0.00000 -0.00304 0.00000 0.00000 0.00000 24 2PY 0.27545 0.00000 -0.27026 0.00000 0.08726 25 2PZ 0.00000 0.00000 0.00000 -0.02517 0.00000 26 3S 1.29969 0.00000 -1.64507 0.00000 -0.28895 27 3PX 0.00000 -0.45349 0.00000 0.00000 0.00000 28 3PY -1.12081 0.00000 1.43970 0.00000 1.13088 29 3PZ 0.00000 0.00000 0.00000 -0.54119 0.00000 30 4XX -0.03457 0.00000 0.14007 0.00000 0.07338 31 4YY 0.20313 0.00000 -0.18755 0.00000 -0.06569 32 4ZZ -0.09940 0.00000 0.06539 0.00000 0.01816 33 4XY 0.00000 -0.04117 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.06302 0.00000 36 4 H 1S 0.30582 0.00000 -0.27020 0.00000 -0.19404 37 2S -1.40223 0.00000 1.68952 0.00000 1.08139 38 3PX 0.00000 -0.02734 0.00000 0.00000 0.00000 39 3PY -0.04761 0.00000 0.04052 0.00000 0.00383 40 3PZ 0.00000 0.00000 0.00000 -0.04355 0.00000 41 5 B 1S -0.02263 0.03919 0.01543 0.00000 0.02362 42 2S 0.16507 -0.28590 0.65780 0.00000 0.49737 43 2PX -0.12059 0.20582 -0.23405 0.00000 0.07557 44 2PY 0.06658 -0.12059 0.13513 0.00000 -0.04363 45 2PZ 0.00000 0.00000 0.00000 -0.02517 0.00000 46 3S -0.64985 1.12557 -1.64507 0.00000 -0.28895 47 3PX 0.28896 -0.95398 1.24681 0.00000 0.97937 48 3PY -0.62032 0.28896 -0.71985 0.00000 -0.56544 49 3PZ 0.00000 0.00000 0.00000 -0.54119 0.00000 50 4XX -0.09859 0.10901 -0.10564 0.00000 -0.03092 51 4YY 0.01431 0.03696 0.05817 0.00000 0.03862 52 4ZZ 0.04970 -0.08608 0.06539 0.00000 0.01816 53 4XY 0.04160 -0.11322 0.16381 0.00000 0.06954 54 4XZ 0.00000 0.00000 0.00000 0.05458 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.03151 0.00000 56 6 H 1S -0.15291 0.26485 -0.27020 0.00000 -0.19404 57 2S 0.70112 -1.21437 1.68952 0.00000 1.08139 58 3PX 0.00877 -0.04254 0.03510 0.00000 0.00332 59 3PY -0.03241 0.00877 -0.02026 0.00000 -0.00191 60 3PZ 0.00000 0.00000 0.00000 -0.04355 0.00000 61 7 N 1S -0.03121 0.00000 0.00437 0.00000 0.02586 62 2S 0.19817 0.00000 0.02768 0.00000 -0.09802 63 2PX 0.00000 -0.18574 0.00000 0.00000 0.00000 64 2PY 0.46060 0.00000 0.13197 0.00000 -0.49053 65 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 66 3S -0.23900 0.00000 -0.44596 0.00000 -0.31204 67 3PX 0.00000 0.26454 0.00000 0.00000 0.00000 68 3PY -0.85250 0.00000 0.26855 0.00000 1.31336 69 3PZ 0.00000 0.00000 0.00000 0.96254 0.00000 70 4XX 0.11178 0.00000 0.05531 0.00000 0.00302 71 4YY -0.21289 0.00000 -0.12760 0.00000 0.02800 72 4ZZ 0.08193 0.00000 0.04906 0.00000 -0.02745 73 4XY 0.00000 -0.01207 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00704 0.00000 76 8 H 1S -0.55531 0.00000 -0.38272 0.00000 0.21204 77 2S 1.45339 0.00000 0.58254 0.00000 -0.84810 78 3PX 0.00000 -0.01456 0.00000 0.00000 0.00000 79 3PY -0.13878 0.00000 -0.04418 0.00000 0.09934 80 3PZ 0.00000 0.00000 0.00000 0.01184 0.00000 81 9 N 1S 0.01560 -0.02703 0.00437 0.00000 0.02586 82 2S -0.09908 0.17162 0.02768 0.00000 -0.09802 83 2PX -0.27988 0.29902 0.11429 0.00000 -0.42481 84 2PY -0.02416 -0.27988 -0.06599 0.00000 0.24527 85 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 86 3S 0.11950 -0.20698 -0.44596 0.00000 -0.31204 87 3PX 0.48369 -0.57324 0.23257 0.00000 1.13740 88 3PY -0.01472 0.48369 -0.13427 0.00000 -0.65668 89 3PZ 0.00000 0.00000 0.00000 0.96254 0.00000 90 4XX 0.05802 -0.11860 -0.08187 0.00000 0.02176 91 4YY -0.00747 0.03104 0.00958 0.00000 0.00926 92 4ZZ -0.04097 0.07096 0.04906 0.00000 -0.02745 93 4XY -0.08639 0.13757 0.09146 0.00000 -0.01249 94 4XZ 0.00000 0.00000 0.00000 -0.00610 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00352 0.00000 96 10 H 1S 0.27765 -0.48091 -0.38272 0.00000 0.21204 97 2S -0.72670 1.25868 0.58254 0.00000 -0.84810 98 3PX 0.05379 -0.10773 -0.03826 0.00000 0.08604 99 3PY -0.04562 0.05379 0.02209 0.00000 -0.04967 100 3PZ 0.00000 0.00000 0.00000 0.01184 0.00000 101 11 N 1S 0.01560 0.02703 0.00437 0.00000 0.02586 102 2S -0.09908 -0.17162 0.02768 0.00000 -0.09802 103 2PX 0.27988 0.29902 -0.11429 0.00000 0.42481 104 2PY -0.02416 0.27988 -0.06599 0.00000 0.24527 105 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 106 3S 0.11950 0.20698 -0.44596 0.00000 -0.31204 107 3PX -0.48369 -0.57324 -0.23257 0.00000 -1.13740 108 3PY -0.01472 -0.48369 -0.13427 0.00000 -0.65668 109 3PZ 0.00000 0.00000 0.00000 0.96254 0.00000 110 4XX 0.05802 0.11860 -0.08187 0.00000 0.02176 111 4YY -0.00747 -0.03104 0.00958 0.00000 0.00926 112 4ZZ -0.04097 -0.07096 0.04906 0.00000 -0.02745 113 4XY 0.08639 0.13757 -0.09146 0.00000 0.01249 114 4XZ 0.00000 0.00000 0.00000 0.00610 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00352 0.00000 116 12 H 1S 0.27765 0.48091 -0.38272 0.00000 0.21204 117 2S -0.72670 -1.25868 0.58254 0.00000 -0.84810 118 3PX -0.05379 -0.10773 0.03826 0.00000 -0.08604 119 3PY -0.04562 -0.05379 0.02209 0.00000 -0.04967 120 3PZ 0.00000 0.00000 0.00000 0.01184 0.00000 56 57 58 59 60 (E')--V (E')--V (A2')--V (E')--V (E')--V Eigenvalues -- 0.88907 0.88907 1.02087 1.07234 1.07234 1 1 B 1S -0.03462 0.05997 0.00000 -0.03183 -0.05513 2 2S 0.18517 -0.32072 0.00000 -0.37235 -0.64492 3 2PX 0.11537 -0.21276 0.19018 -0.11146 0.10091 4 2PY 0.07953 -0.11537 -0.32940 0.22962 -0.11146 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -1.30696 2.26372 0.00000 -0.69658 -1.20651 7 3PX -0.71524 0.35936 0.81473 -0.42121 -0.22235 8 3PY 0.46653 0.71524 -1.41116 0.26402 -0.42121 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01893 0.15187 -0.18630 0.05229 0.02265 11 4YY -0.13062 0.04158 0.18630 -0.11302 -0.12785 12 4ZZ 0.06778 -0.11740 0.00000 0.01552 0.02688 13 4XY -0.06368 -0.01281 0.12420 0.08689 0.19577 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.29240 0.50645 0.00000 0.27919 0.48357 17 2S 0.86158 -1.49230 0.00000 0.06245 0.10817 18 3PX -0.02371 0.03748 0.00426 0.01257 0.02795 19 3PY -0.01011 0.02371 -0.00738 0.01344 0.01257 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.06924 0.00000 0.00000 0.06365 0.00000 22 2S -0.37033 0.00000 0.00000 0.74469 0.00000 23 2PX 0.00000 -0.01292 -0.38036 0.00000 0.29398 24 2PY 0.27937 0.00000 0.00000 0.03656 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 2.61392 0.00000 0.00000 1.39316 0.00000 27 3PX 0.00000 -0.87947 -1.62947 0.00000 0.50721 28 3PY -0.77231 0.00000 0.00000 -0.46553 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.09095 0.00000 0.00000 0.27373 0.00000 31 4YY 0.13243 0.00000 0.00000 -0.15225 0.00000 32 4ZZ -0.13556 0.00000 0.00000 -0.03104 0.00000 33 4XY 0.00000 -0.12310 -0.24840 0.00000 0.04527 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.58480 0.00000 0.00000 -0.55838 0.00000 37 2S -1.72316 0.00000 0.00000 -0.12491 0.00000 38 3PX 0.00000 -0.00358 -0.00852 0.00000 0.00618 39 3PY -0.05117 0.00000 0.00000 0.03521 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.03462 -0.05997 0.00000 -0.03183 0.05513 42 2S 0.18517 0.32072 0.00000 -0.37235 0.64492 43 2PX -0.11537 -0.21276 0.19018 0.11146 0.10091 44 2PY 0.07953 0.11537 0.32940 0.22962 0.11146 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -1.30696 -2.26372 0.00000 -0.69658 1.20651 47 3PX 0.71524 0.35936 0.81473 0.42121 -0.22235 48 3PY 0.46653 -0.71524 1.41116 0.26402 0.42121 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.01893 -0.15187 0.18630 0.05229 -0.02265 51 4YY -0.13062 -0.04158 -0.18630 -0.11302 0.12785 52 4ZZ 0.06778 0.11740 0.00000 0.01552 -0.02688 53 4XY 0.06368 -0.01281 0.12420 -0.08689 0.19577 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.29240 -0.50645 0.00000 0.27919 -0.48357 57 2S 0.86158 1.49230 0.00000 0.06245 -0.10817 58 3PX 0.02371 0.03748 0.00426 -0.01257 0.02795 59 3PY -0.01011 -0.02371 0.00738 0.01344 -0.01257 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.01512 0.00000 0.00000 0.00006 0.00000 62 2S -0.23352 0.00000 0.00000 -0.34086 0.00000 63 2PX 0.00000 0.46520 -0.38388 0.00000 -0.45944 64 2PY -0.27618 0.00000 0.00000 0.20345 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.28996 0.00000 0.00000 0.30759 0.00000 67 3PX 0.00000 -1.53757 1.97860 0.00000 1.95937 68 3PY 0.59861 0.00000 0.00000 -0.19497 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.05741 0.00000 0.00000 -0.06052 0.00000 71 4YY 0.07053 0.00000 0.00000 -0.07282 0.00000 72 4ZZ -0.06855 0.00000 0.00000 -0.00039 0.00000 73 4XY 0.00000 0.00212 0.08715 0.00000 0.04336 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.26792 0.00000 0.00000 -0.08087 0.00000 77 2S -0.94902 0.00000 0.00000 0.00105 0.00000 78 3PX 0.00000 -0.00317 0.05829 0.00000 0.10878 79 3PY 0.07842 0.00000 0.00000 -0.02732 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.00756 -0.01309 0.00000 -0.00003 0.00005 82 2S 0.11676 0.20223 0.00000 0.17043 -0.29520 83 2PX -0.08185 0.32344 0.19194 -0.28704 0.03772 84 2PY -0.41795 0.08185 0.33245 -0.29372 -0.28704 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.14498 -0.25112 0.00000 -0.15379 0.26638 87 3PX 0.40658 -0.83335 -0.98930 0.93286 0.34362 88 3PY 1.30283 -0.40658 -1.71352 1.42079 0.93286 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.02065 -0.03259 -0.06536 0.06304 -0.04414 91 4YY 0.01409 0.02122 0.06536 0.00363 -0.07134 92 4ZZ 0.03427 0.05936 0.00000 0.00019 -0.00033 93 4XY 0.03107 0.05593 -0.04357 0.01570 0.01617 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.13396 -0.23202 0.00000 0.04043 -0.07003 97 2S 0.47451 0.82187 0.00000 -0.00052 0.00091 98 3PX -0.03258 -0.05961 -0.02915 0.05893 0.00671 99 3PY 0.02198 0.03258 -0.05048 0.07476 0.05893 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.00756 0.01309 0.00000 -0.00003 -0.00005 102 2S 0.11676 -0.20223 0.00000 0.17043 0.29520 103 2PX 0.08185 0.32344 0.19194 0.28704 0.03772 104 2PY -0.41795 -0.08185 -0.33245 -0.29372 0.28704 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.14498 0.25112 0.00000 -0.15379 -0.26638 107 3PX -0.40658 -0.83335 -0.98930 -0.93286 0.34362 108 3PY 1.30283 0.40658 1.71352 1.42079 -0.93286 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.02065 0.03259 0.06536 0.06304 0.04414 111 4YY 0.01409 -0.02122 -0.06536 0.00363 0.07134 112 4ZZ 0.03427 -0.05936 0.00000 0.00019 0.00033 113 4XY -0.03107 0.05593 -0.04357 -0.01570 0.01617 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.13396 0.23202 0.00000 0.04043 0.07003 117 2S 0.47451 -0.82187 0.00000 -0.00052 -0.00091 118 3PX 0.03258 -0.05961 -0.02915 -0.05893 0.00671 119 3PY 0.02198 -0.03258 0.05048 0.07476 -0.05893 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (A1")--V (A1')--V (A2")--V (E")--V (E")--V Eigenvalues -- 1.09349 1.11070 1.12907 1.20957 1.20957 1 1 B 1S 0.00000 0.03119 0.00000 0.00000 0.00000 2 2S 0.00000 0.45672 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.50409 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.29104 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.01873 0.09156 0.15859 6 3S 0.00000 0.41515 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.57405 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.33143 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.19113 -0.11055 -0.19147 10 4XX 0.00000 0.05595 0.00000 0.00000 0.00000 11 4YY 0.00000 0.07952 0.00000 0.00000 0.00000 12 4ZZ 0.00000 -0.07163 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.02357 0.00000 0.00000 0.00000 14 4XZ -0.21453 0.00000 -0.36793 0.18876 0.53303 15 4YZ 0.37158 0.00000 -0.21243 0.31507 0.18876 16 2 H 1S 0.00000 0.54677 0.00000 0.00000 0.00000 17 2S 0.00000 -0.07515 0.00000 0.00000 0.00000 18 3PX 0.00000 0.05513 0.00000 0.00000 0.00000 19 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.07768 0.08269 0.14323 21 3 B 1S 0.00000 0.03119 0.00000 0.00000 0.00000 22 2S 0.00000 0.45672 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.58208 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 -0.01873 -0.18313 0.00000 26 3S 0.00000 0.41515 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.66286 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.19113 0.22109 0.00000 30 4XX 0.00000 0.09131 0.00000 0.00000 0.00000 31 4YY 0.00000 0.04417 0.00000 0.00000 0.00000 32 4ZZ 0.00000 -0.07163 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.42906 0.00000 0.00000 0.00000 0.20609 35 4YZ 0.00000 0.00000 0.42485 0.64200 0.00000 36 4 H 1S 0.00000 0.54677 0.00000 0.00000 0.00000 37 2S 0.00000 -0.07515 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 -0.06366 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 -0.07768 -0.16539 0.00000 41 5 B 1S 0.00000 0.03119 0.00000 0.00000 0.00000 42 2S 0.00000 0.45672 0.00000 0.00000 0.00000 43 2PX 0.00000 0.50409 0.00000 0.00000 0.00000 44 2PY 0.00000 -0.29104 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 -0.01873 0.09156 -0.15859 46 3S 0.00000 0.41515 0.00000 0.00000 0.00000 47 3PX 0.00000 0.57405 0.00000 0.00000 0.00000 48 3PY 0.00000 -0.33143 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.19113 -0.11055 0.19147 50 4XX 0.00000 0.05595 0.00000 0.00000 0.00000 51 4YY 0.00000 0.07952 0.00000 0.00000 0.00000 52 4ZZ 0.00000 -0.07163 0.00000 0.00000 0.00000 53 4XY 0.00000 0.02357 0.00000 0.00000 0.00000 54 4XZ -0.21453 0.00000 0.36793 -0.18876 0.53303 55 4YZ -0.37158 0.00000 -0.21243 0.31507 -0.18876 56 6 H 1S 0.00000 0.54677 0.00000 0.00000 0.00000 57 2S 0.00000 -0.07515 0.00000 0.00000 0.00000 58 3PX 0.00000 -0.05513 0.00000 0.00000 0.00000 59 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 -0.07768 0.08269 -0.14323 61 7 N 1S 0.00000 0.03122 0.00000 0.00000 0.00000 62 2S 0.00000 0.01861 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.03274 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.07496 0.01232 0.00000 66 3S 0.00000 -0.96202 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 1.06769 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.31913 0.00870 0.00000 70 4XX 0.00000 0.07834 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.09097 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.03998 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.22654 0.00000 0.00000 0.00000 -0.17542 75 4YZ 0.00000 0.00000 -0.23018 0.13870 0.00000 76 8 H 1S 0.00000 -0.32790 0.00000 0.00000 0.00000 77 2S 0.00000 -0.09471 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00688 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 -0.09805 0.03743 0.00000 81 9 N 1S 0.00000 0.03122 0.00000 0.00000 0.00000 82 2S 0.00000 0.01861 0.00000 0.00000 0.00000 83 2PX 0.00000 -0.02835 0.00000 0.00000 0.00000 84 2PY 0.00000 0.01637 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.07496 -0.00616 0.01067 86 3S 0.00000 -0.96202 0.00000 0.00000 0.00000 87 3PX 0.00000 0.92464 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.53384 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.31913 -0.00435 0.00753 90 4XX 0.00000 -0.04864 0.00000 0.00000 0.00000 91 4YY 0.00000 0.03602 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.03998 0.00000 0.00000 0.00000 93 4XY 0.00000 0.08466 0.00000 0.00000 0.00000 94 4XZ -0.11327 0.00000 -0.19934 -0.13602 0.06017 95 4YZ -0.19619 0.00000 0.11509 -0.09689 -0.13602 96 10 H 1S 0.00000 -0.32790 0.00000 0.00000 0.00000 97 2S 0.00000 -0.09471 0.00000 0.00000 0.00000 98 3PX 0.00000 -0.00596 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00344 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 -0.09805 -0.01871 0.03241 101 11 N 1S 0.00000 0.03122 0.00000 0.00000 0.00000 102 2S 0.00000 0.01861 0.00000 0.00000 0.00000 103 2PX 0.00000 0.02835 0.00000 0.00000 0.00000 104 2PY 0.00000 0.01637 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.07496 -0.00616 -0.01067 106 3S 0.00000 -0.96202 0.00000 0.00000 0.00000 107 3PX 0.00000 -0.92464 0.00000 0.00000 0.00000 108 3PY 0.00000 -0.53384 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 -0.31913 -0.00435 -0.00753 110 4XX 0.00000 -0.04864 0.00000 0.00000 0.00000 111 4YY 0.00000 0.03602 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.03998 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.08466 0.00000 0.00000 0.00000 114 4XZ -0.11327 0.00000 0.19934 0.13602 0.06017 115 4YZ 0.19619 0.00000 0.11509 -0.09689 0.13602 116 12 H 1S 0.00000 -0.32790 0.00000 0.00000 0.00000 117 2S 0.00000 -0.09471 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00596 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00344 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 -0.09805 -0.01871 -0.03241 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A1')--V Eigenvalues -- 1.24718 1.24718 1.30867 1.30867 1.31038 1 1 B 1S 0.02705 0.01562 0.00000 0.00000 -0.01645 2 2S 0.42021 0.24261 0.00000 0.00000 -0.25705 3 2PX -0.21846 0.00580 0.00000 0.00000 0.13506 4 2PY 0.00580 -0.22516 0.00000 0.00000 0.07798 5 2PZ 0.00000 0.00000 0.00554 0.00959 0.00000 6 3S -0.48734 -0.28136 0.00000 0.00000 -1.41001 7 3PX 0.12557 0.77947 0.00000 0.00000 0.66844 8 3PY 0.77947 -0.77449 0.00000 0.00000 0.38592 9 3PZ 0.00000 0.00000 0.07493 0.12978 0.00000 10 4XX 0.06876 -0.03310 0.00000 0.00000 0.05249 11 4YY 0.00752 0.07714 0.00000 0.00000 -0.08784 12 4ZZ -0.09433 -0.05446 0.00000 0.00000 0.06507 13 4XY -0.02282 0.03536 0.00000 0.00000 0.14033 14 4XZ 0.00000 0.00000 -0.30919 0.03517 0.00000 15 4YZ 0.00000 0.00000 0.39219 -0.30919 0.00000 16 2 H 1S 0.06414 0.03703 0.00000 0.00000 -0.01635 17 2S -0.25157 -0.14524 0.00000 0.00000 -0.14102 18 3PX -0.01077 0.03974 0.00000 0.00000 -0.00154 19 3PY 0.03974 -0.05666 0.00000 0.00000 -0.00089 20 3PZ 0.00000 0.00000 -0.00517 -0.00895 0.00000 21 3 B 1S 0.00000 -0.03124 0.00000 0.00000 -0.01645 22 2S 0.00000 -0.48522 0.00000 0.00000 -0.25705 23 2PX -0.22851 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 -0.21512 0.00000 0.00000 -0.15596 25 2PZ 0.00000 0.00000 -0.01108 0.00000 0.00000 26 3S 0.00000 0.56273 0.00000 0.00000 -1.41001 27 3PX -1.22451 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.57559 0.00000 0.00000 -0.77185 29 3PZ 0.00000 0.00000 -0.14986 0.00000 0.00000 30 4XX 0.00000 -0.04613 0.00000 0.00000 -0.15800 31 4YY 0.00000 -0.04196 0.00000 0.00000 0.12265 32 4ZZ 0.00000 0.10893 0.00000 0.00000 0.06507 33 4XY -0.08406 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.57069 0.00000 35 4YZ 0.00000 0.00000 -0.14334 0.00000 0.00000 36 4 H 1S 0.00000 -0.07407 0.00000 0.00000 -0.01635 37 2S 0.00000 0.29049 0.00000 0.00000 -0.14102 38 3PX -0.07960 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.01217 0.00000 0.00000 0.00178 40 3PZ 0.00000 0.00000 0.01033 0.00000 0.00000 41 5 B 1S -0.02705 0.01562 0.00000 0.00000 -0.01645 42 2S -0.42021 0.24261 0.00000 0.00000 -0.25705 43 2PX -0.21846 -0.00580 0.00000 0.00000 -0.13506 44 2PY -0.00580 -0.22516 0.00000 0.00000 0.07798 45 2PZ 0.00000 0.00000 0.00554 -0.00959 0.00000 46 3S 0.48734 -0.28136 0.00000 0.00000 -1.41001 47 3PX 0.12557 -0.77947 0.00000 0.00000 -0.66844 48 3PY -0.77947 -0.77449 0.00000 0.00000 0.38592 49 3PZ 0.00000 0.00000 0.07493 -0.12978 0.00000 50 4XX -0.06876 -0.03310 0.00000 0.00000 0.05249 51 4YY -0.00752 0.07714 0.00000 0.00000 -0.08784 52 4ZZ 0.09433 -0.05446 0.00000 0.00000 0.06507 53 4XY -0.02282 -0.03536 0.00000 0.00000 -0.14033 54 4XZ 0.00000 0.00000 0.30919 0.03517 0.00000 55 4YZ 0.00000 0.00000 0.39219 0.30919 0.00000 56 6 H 1S -0.06414 0.03703 0.00000 0.00000 -0.01635 57 2S 0.25157 -0.14524 0.00000 0.00000 -0.14102 58 3PX -0.01077 -0.03974 0.00000 0.00000 0.00154 59 3PY -0.03974 -0.05666 0.00000 0.00000 -0.00089 60 3PZ 0.00000 0.00000 -0.00517 0.00895 0.00000 61 7 N 1S 0.00000 -0.06908 0.00000 0.00000 -0.07080 62 2S 0.00000 -0.96320 0.00000 0.00000 -1.03985 63 2PX -0.03536 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.33679 0.00000 0.00000 -0.02304 65 2PZ 0.00000 0.00000 -0.07524 0.00000 0.00000 66 3S 0.00000 3.43194 0.00000 0.00000 3.49534 67 3PX -0.45533 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 1.13238 0.00000 0.00000 -0.32500 69 3PZ 0.00000 0.00000 -0.20381 0.00000 0.00000 70 4XX 0.00000 -0.12723 0.00000 0.00000 -0.24115 71 4YY 0.00000 -0.32980 0.00000 0.00000 -0.15120 72 4ZZ 0.00000 -0.02512 0.00000 0.00000 -0.05765 73 4XY -0.07951 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.19262 0.00000 75 4YZ 0.00000 0.00000 -0.33986 0.00000 0.00000 76 8 H 1S 0.00000 -0.60924 0.00000 0.00000 -0.23849 77 2S 0.00000 -0.47312 0.00000 0.00000 -0.38257 78 3PX -0.03023 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.03891 0.00000 0.00000 0.01034 80 3PZ 0.00000 0.00000 -0.20085 0.00000 0.00000 81 9 N 1S -0.05982 0.03454 0.00000 0.00000 -0.07080 82 2S -0.83416 0.48160 0.00000 0.00000 -1.03985 83 2PX -0.26143 0.13052 0.00000 0.00000 -0.01995 84 2PY 0.13052 -0.11071 0.00000 0.00000 0.01152 85 2PZ 0.00000 0.00000 0.03762 -0.06516 0.00000 86 3S 2.97215 -1.71597 0.00000 0.00000 3.49534 87 3PX 0.73546 -0.68750 0.00000 0.00000 -0.28146 88 3PY -0.68750 -0.05840 0.00000 0.00000 0.16250 89 3PZ 0.00000 0.00000 0.10190 -0.17650 0.00000 90 4XX -0.27157 0.08793 0.00000 0.00000 -0.17369 91 4YY -0.12422 0.14058 0.00000 0.00000 -0.21866 92 4ZZ -0.02176 0.01256 0.00000 0.00000 -0.05765 93 4XY 0.06784 -0.08507 0.00000 0.00000 -0.04498 94 4XZ 0.00000 0.00000 0.06375 -0.30305 0.00000 95 4YZ 0.00000 0.00000 -0.22943 0.06375 0.00000 96 10 H 1S -0.52762 0.30462 0.00000 0.00000 -0.23849 97 2S -0.40973 0.23656 0.00000 0.00000 -0.38257 98 3PX 0.02162 -0.02994 0.00000 0.00000 0.00896 99 3PY -0.02994 -0.01295 0.00000 0.00000 -0.00517 100 3PZ 0.00000 0.00000 0.10042 -0.17394 0.00000 101 11 N 1S 0.05982 0.03454 0.00000 0.00000 -0.07080 102 2S 0.83416 0.48160 0.00000 0.00000 -1.03985 103 2PX -0.26143 -0.13052 0.00000 0.00000 0.01995 104 2PY -0.13052 -0.11071 0.00000 0.00000 0.01152 105 2PZ 0.00000 0.00000 0.03762 0.06516 0.00000 106 3S -2.97215 -1.71597 0.00000 0.00000 3.49534 107 3PX 0.73546 0.68750 0.00000 0.00000 0.28146 108 3PY 0.68750 -0.05840 0.00000 0.00000 0.16250 109 3PZ 0.00000 0.00000 0.10190 0.17650 0.00000 110 4XX 0.27157 0.08793 0.00000 0.00000 -0.17369 111 4YY 0.12422 0.14058 0.00000 0.00000 -0.21866 112 4ZZ 0.02176 0.01256 0.00000 0.00000 -0.05765 113 4XY 0.06784 0.08507 0.00000 0.00000 0.04498 114 4XZ 0.00000 0.00000 -0.06375 -0.30305 0.00000 115 4YZ 0.00000 0.00000 -0.22943 -0.06375 0.00000 116 12 H 1S 0.52762 0.30462 0.00000 0.00000 -0.23849 117 2S 0.40973 0.23656 0.00000 0.00000 -0.38257 118 3PX 0.02162 0.02994 0.00000 0.00000 -0.00896 119 3PY 0.02994 -0.01295 0.00000 0.00000 -0.00517 120 3PZ 0.00000 0.00000 0.10042 0.17394 0.00000 71 72 73 74 75 (E')--V (E')--V (A1')--V (A2')--V (E')--V Eigenvalues -- 1.42178 1.42178 1.49856 1.66295 1.74491 1 1 B 1S 0.00393 0.00681 0.03264 0.00000 0.02479 2 2S 0.08034 0.13916 0.08774 0.00000 0.02126 3 2PX 0.23878 0.17731 -0.01528 0.03506 0.08798 4 2PY -0.09841 0.23878 -0.00882 -0.06072 -0.07465 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.90887 -1.57422 -0.41944 0.00000 -0.50400 7 3PX 1.09234 1.52234 0.10555 0.02759 0.39550 8 3PY 0.26101 1.09234 0.06094 -0.04778 -0.16148 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.14917 0.12625 -0.23508 0.34243 -0.48679 11 4YY 0.09714 -0.21638 -0.25327 -0.34243 0.23471 12 4ZZ 0.00991 0.01717 0.57088 0.00000 0.27997 13 4XY 0.19781 0.08621 0.01819 -0.22829 0.30674 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.17798 -0.30828 0.21079 0.00000 0.07638 17 2S -0.35476 -0.61446 -0.04310 0.00000 -0.08625 18 3PX -0.04689 -0.05052 0.01610 0.10171 -0.10999 19 3PY 0.00362 -0.04689 0.00930 -0.17617 0.21430 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.00786 0.00000 0.03264 0.00000 -0.04958 22 2S -0.16069 0.00000 0.08774 0.00000 -0.04251 23 2PX 0.00000 -0.23627 0.00000 -0.07012 0.00000 24 2PY 0.31517 0.00000 0.01765 0.00000 0.07773 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 1.81775 0.00000 -0.41944 0.00000 1.00800 27 3PX 0.00000 -0.36965 0.00000 -0.05517 0.00000 28 3PY 2.15300 0.00000 -0.12187 0.00000 0.52355 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.22560 0.00000 -0.26236 0.00000 0.35144 31 4YY -0.12153 0.00000 -0.22599 0.00000 0.15271 32 4ZZ -0.01982 0.00000 0.57088 0.00000 -0.55995 33 4XY 0.00000 -0.25642 0.00000 0.45658 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.35597 0.00000 0.21079 0.00000 -0.15277 37 2S 0.70952 0.00000 -0.04310 0.00000 0.17250 38 3PX 0.00000 0.03069 0.00000 -0.20343 0.00000 39 3PY -0.07759 0.00000 -0.01859 0.00000 0.02379 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00393 -0.00681 0.03264 0.00000 0.02479 42 2S 0.08034 -0.13916 0.08774 0.00000 0.02126 43 2PX -0.23878 0.17731 0.01528 0.03506 -0.08798 44 2PY -0.09841 -0.23878 -0.00882 0.06072 -0.07465 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.90887 1.57422 -0.41944 0.00000 -0.50400 47 3PX -1.09234 1.52234 -0.10555 0.02759 -0.39550 48 3PY 0.26101 -1.09234 0.06094 0.04778 -0.16148 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.14917 -0.12625 -0.23508 -0.34243 -0.48679 51 4YY 0.09714 0.21638 -0.25327 0.34243 0.23471 52 4ZZ 0.00991 -0.01717 0.57088 0.00000 0.27997 53 4XY -0.19781 0.08621 -0.01819 -0.22829 -0.30674 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.17798 0.30828 0.21079 0.00000 0.07638 57 2S -0.35476 0.61446 -0.04310 0.00000 -0.08625 58 3PX 0.04689 -0.05052 -0.01610 0.10171 0.10999 59 3PY 0.00362 0.04689 0.00930 0.17617 0.21430 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.05304 0.00000 -0.00171 0.00000 -0.03442 62 2S -0.91296 0.00000 0.22262 0.00000 0.39824 63 2PX 0.00000 0.25471 0.00000 -0.46386 0.00000 64 2PY 0.39577 0.00000 -0.08363 0.00000 -0.35851 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 2.94095 0.00000 -0.02533 0.00000 0.64478 67 3PX 0.00000 -0.05714 0.00000 0.59538 0.00000 68 3PY -2.10785 0.00000 -0.23389 0.00000 0.03799 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.29989 0.00000 -0.02742 0.00000 0.01113 71 4YY -0.06741 0.00000 -0.05887 0.00000 -0.02542 72 4ZZ 0.03699 0.00000 0.25513 0.00000 0.19446 73 4XY 0.00000 -0.03600 0.00000 -0.11525 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.33033 0.00000 0.09504 0.00000 -0.03895 77 2S 0.50414 0.00000 0.21223 0.00000 0.11337 78 3PX 0.00000 0.02967 0.00000 0.03462 0.00000 79 3PY -0.01181 0.00000 0.00853 0.00000 0.03393 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.02652 -0.04593 -0.00171 0.00000 0.01721 82 2S 0.45648 -0.79065 0.22262 0.00000 -0.19912 83 2PX -0.06108 0.36050 -0.07242 0.23193 0.14586 84 2PY 0.28997 -0.06108 0.04181 0.40171 -0.10587 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -1.47047 2.54694 -0.02533 0.00000 -0.32239 87 3PX 0.88798 -1.59517 -0.20256 -0.29769 0.13433 88 3PY -0.56982 0.88798 0.11695 -0.51561 0.27066 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.03939 -0.12221 -0.05100 0.08644 -0.05100 91 4YY 0.14427 -0.19588 -0.03528 -0.08644 0.05815 92 4ZZ -0.01849 0.03203 0.25513 0.00000 -0.09723 93 4XY 0.04253 -0.10967 0.01572 0.05763 -0.04857 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.16516 0.28607 0.09504 0.00000 0.01947 97 2S -0.25207 0.43660 0.21223 0.00000 -0.05669 98 3PX 0.01796 -0.00144 0.00739 -0.01731 0.01042 99 3PY 0.01930 0.01796 -0.00427 -0.02998 0.05197 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.02652 0.04593 -0.00171 0.00000 0.01721 102 2S 0.45648 0.79065 0.22262 0.00000 -0.19912 103 2PX 0.06108 0.36050 0.07242 0.23193 -0.14586 104 2PY 0.28997 0.06108 0.04181 -0.40171 -0.10587 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -1.47047 -2.54694 -0.02533 0.00000 -0.32239 107 3PX -0.88798 -1.59517 0.20256 -0.29769 -0.13433 108 3PY -0.56982 -0.88798 0.11695 0.51561 0.27066 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.03939 0.12221 -0.05100 -0.08644 -0.05100 111 4YY 0.14427 0.19588 -0.03528 0.08644 0.05815 112 4ZZ -0.01849 -0.03203 0.25513 0.00000 -0.09723 113 4XY -0.04253 -0.10967 -0.01572 0.05763 0.04857 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.16516 -0.28607 0.09504 0.00000 0.01947 117 2S -0.25207 -0.43660 0.21223 0.00000 -0.05669 118 3PX -0.01796 -0.00144 -0.00739 -0.01731 -0.01042 119 3PY 0.01930 -0.01796 -0.00427 0.02998 0.05197 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 (E')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 1.74491 1.80270 1.80270 1.84799 1.84799 1 1 B 1S -0.04294 0.04467 0.07737 0.00000 0.00000 2 2S -0.03682 0.31910 0.55269 0.00000 0.00000 3 2PX -0.02694 -0.10967 -0.20560 0.00000 0.00000 4 2PY -0.08798 -0.07897 -0.10967 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.12038 -0.06950 6 3S 0.87296 -0.87198 -1.51032 0.00000 0.00000 7 3PX -0.29521 0.89702 2.01418 0.00000 0.00000 8 3PY -0.39550 0.97840 0.89702 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.25225 -0.14564 10 4XX -0.04734 0.09178 -0.46329 0.00000 0.00000 11 4YY 0.48395 -0.38372 -0.04237 0.00000 0.00000 12 4ZZ -0.48493 0.36077 0.62488 0.00000 0.00000 13 4XY 0.06236 -0.24302 -0.00609 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.13317 0.36447 15 4YZ 0.00000 0.00000 0.00000 -0.36447 -0.28767 16 2 H 1S -0.13230 0.19462 0.33710 0.00000 0.00000 17 2S 0.14939 -0.69629 -1.20600 0.00000 0.00000 18 3PX -0.08729 0.11022 0.01368 0.00000 0.00000 19 3PY 0.10999 -0.11359 0.11022 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.15850 0.09151 21 3 B 1S 0.00000 -0.08934 0.00000 0.00000 0.00000 22 2S 0.00000 -0.63819 0.00000 0.00000 0.00000 23 2PX 0.12545 0.00000 -0.01565 0.00000 0.00000 24 2PY 0.00000 -0.26892 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.13901 26 3S 0.00000 1.74397 0.00000 0.00000 0.00000 27 3PX 0.38982 0.00000 0.46051 0.00000 0.00000 28 3PY 0.00000 2.53208 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.29127 30 4XX 0.00000 0.16516 0.00000 0.00000 0.00000 31 4YY 0.00000 0.41872 0.00000 0.00000 0.00000 32 4ZZ 0.00000 -0.72155 0.00000 0.00000 0.00000 33 4XY 0.59366 0.00000 0.41484 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.49810 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.34360 36 4 H 1S 0.00000 -0.38925 0.00000 0.00000 0.00000 37 2S 0.00000 1.39257 0.00000 0.00000 0.00000 38 3PX -0.27780 0.00000 -0.17723 0.00000 0.00000 39 3PY 0.00000 0.07732 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18302 41 5 B 1S 0.04294 0.04467 -0.07737 0.00000 0.00000 42 2S 0.03682 0.31910 -0.55269 0.00000 0.00000 43 2PX -0.02694 0.10967 -0.20560 0.00000 0.00000 44 2PY 0.08798 -0.07897 0.10967 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.12038 -0.06950 46 3S -0.87296 -0.87198 1.51032 0.00000 0.00000 47 3PX -0.29521 -0.89702 2.01418 0.00000 0.00000 48 3PY 0.39550 0.97840 -0.89702 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.25225 -0.14564 50 4XX 0.04734 0.09178 0.46329 0.00000 0.00000 51 4YY -0.48395 -0.38372 0.04237 0.00000 0.00000 52 4ZZ 0.48493 0.36077 -0.62488 0.00000 0.00000 53 4XY 0.06236 0.24302 -0.00609 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.13317 -0.36447 55 4YZ 0.00000 0.00000 0.00000 0.36447 -0.28767 56 6 H 1S 0.13230 0.19462 -0.33710 0.00000 0.00000 57 2S -0.14939 -0.69629 1.20600 0.00000 0.00000 58 3PX -0.08729 -0.11022 0.01368 0.00000 0.00000 59 3PY -0.10999 -0.11359 -0.11022 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.15850 0.09151 61 7 N 1S 0.00000 -0.00056 0.00000 0.00000 0.00000 62 2S 0.00000 -0.34631 0.00000 0.00000 0.00000 63 2PX 0.02166 0.00000 0.33967 0.00000 0.00000 64 2PY 0.00000 0.12729 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02545 66 3S 0.00000 0.99690 0.00000 0.00000 0.00000 67 3PX -0.34822 0.00000 0.04701 0.00000 0.00000 68 3PY 0.00000 -0.60958 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.57497 70 4XX 0.00000 -0.07304 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.16553 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.13013 0.00000 0.00000 0.00000 73 4XY 0.09106 0.00000 0.06145 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.18555 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.51036 76 8 H 1S 0.00000 0.22595 0.00000 0.00000 0.00000 77 2S 0.00000 -0.10886 0.00000 0.00000 0.00000 78 3PX -0.05799 0.00000 0.03143 0.00000 0.00000 79 3PY 0.00000 0.00213 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32240 81 9 N 1S 0.02981 0.00028 -0.00049 0.00000 0.00000 82 2S -0.34488 0.17316 -0.29992 0.00000 0.00000 83 2PX 0.27430 0.09196 0.18039 0.00000 0.00000 84 2PY -0.14586 0.28658 0.09196 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.02204 0.01272 86 3S -0.55839 -0.49845 0.86334 0.00000 0.00000 87 3PX -0.11555 0.28431 -0.44543 0.00000 0.00000 88 3PY -0.13433 -0.11714 0.28431 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.49794 -0.28748 90 4XX 0.04825 0.11112 -0.10028 0.00000 0.00000 91 4YY -0.03587 0.00817 -0.10632 0.00000 0.00000 92 4ZZ -0.16841 -0.06506 0.11269 0.00000 0.00000 93 4XY 0.00694 0.00349 0.05541 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.33639 0.30134 95 4YZ 0.00000 0.00000 0.00000 -0.30134 0.01157 96 10 H 1S 0.03373 -0.11298 0.19568 0.00000 0.00000 97 2S -0.09818 0.05443 -0.09427 0.00000 0.00000 98 3PX -0.03995 0.01269 0.00945 0.00000 0.00000 99 3PY -0.01042 0.02410 0.01269 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.27921 0.16120 101 11 N 1S -0.02981 0.00028 0.00049 0.00000 0.00000 102 2S 0.34488 0.17316 0.29992 0.00000 0.00000 103 2PX 0.27430 -0.09196 0.18039 0.00000 0.00000 104 2PY 0.14586 0.28658 -0.09196 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.02204 0.01272 106 3S 0.55839 -0.49845 -0.86334 0.00000 0.00000 107 3PX -0.11555 -0.28431 -0.44543 0.00000 0.00000 108 3PY 0.13433 -0.11714 -0.28431 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.49794 -0.28748 110 4XX -0.04825 0.11112 0.10028 0.00000 0.00000 111 4YY 0.03587 0.00817 0.10632 0.00000 0.00000 112 4ZZ 0.16841 -0.06506 -0.11269 0.00000 0.00000 113 4XY 0.00694 -0.00349 0.05541 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.33639 -0.30134 115 4YZ 0.00000 0.00000 0.00000 0.30134 0.01157 116 12 H 1S -0.03373 -0.11298 -0.19568 0.00000 0.00000 117 2S 0.09818 0.05443 0.09427 0.00000 0.00000 118 3PX -0.03995 -0.01269 0.00945 0.00000 0.00000 119 3PY 0.01042 0.02410 -0.01269 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.27921 0.16120 81 82 83 84 85 (A2")--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 1.91407 1.93289 1.93289 1.98914 2.14888 1 1 B 1S 0.00000 0.02271 0.01311 0.02989 0.00000 2 2S 0.00000 0.04161 0.02402 0.88996 0.00000 3 2PX 0.00000 0.12365 -0.11464 -0.27102 0.00000 4 2PY 0.00000 -0.11464 0.25602 -0.15648 0.00000 5 2PZ -0.17269 0.00000 0.00000 0.00000 -0.10502 6 3S 0.00000 0.07582 0.04378 0.11299 0.00000 7 3PX 0.00000 -0.91192 -0.50855 -1.04716 0.00000 8 3PY 0.00000 -0.50855 -0.32469 -0.60458 0.00000 9 3PZ -0.32643 0.00000 0.00000 0.00000 -0.02231 10 4XX 0.00000 0.09428 0.26513 0.16066 0.00000 11 4YY 0.00000 -0.26728 -0.36502 -0.23135 0.00000 12 4ZZ 0.00000 0.18649 0.10767 -0.08911 0.00000 13 4XY 0.00000 0.60485 0.20874 0.39201 0.00000 14 4XZ 0.27917 0.00000 0.00000 0.00000 -0.17051 15 4YZ 0.16118 0.00000 0.00000 0.00000 0.44294 16 2 H 1S 0.00000 -0.33390 -0.19278 -0.28815 0.00000 17 2S 0.00000 0.84449 0.48757 0.93520 0.00000 18 3PX 0.00000 -0.11507 0.01622 -0.09503 0.00000 19 3PY 0.00000 0.01622 -0.13380 -0.05487 0.00000 20 3PZ 0.21267 0.00000 0.00000 0.00000 0.06190 21 3 B 1S 0.00000 0.00000 -0.02622 0.02989 0.00000 22 2S 0.00000 0.00000 -0.04805 0.88996 0.00000 23 2PX 0.00000 0.32221 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.05747 0.31295 0.00000 25 2PZ -0.17269 0.00000 0.00000 0.00000 0.21004 26 3S 0.00000 0.00000 -0.08755 0.11299 0.00000 27 3PX 0.00000 -0.03107 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -1.20553 1.20916 0.00000 29 3PZ -0.32643 0.00000 0.00000 0.00000 0.04463 30 4XX 0.00000 0.00000 0.72807 -0.42735 0.00000 31 4YY 0.00000 0.00000 -0.52831 0.35666 0.00000 32 4ZZ 0.00000 0.00000 -0.21535 -0.08911 0.00000 33 4XY 0.00000 0.24330 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ -0.32235 0.00000 0.00000 0.00000 0.14762 36 4 H 1S 0.00000 0.00000 0.38555 -0.28815 0.00000 37 2S 0.00000 0.00000 -0.97514 0.93520 0.00000 38 3PX 0.00000 -0.14316 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 -0.10571 0.10974 0.00000 40 3PZ 0.21267 0.00000 0.00000 0.00000 -0.12380 41 5 B 1S 0.00000 -0.02271 0.01311 0.02989 0.00000 42 2S 0.00000 -0.04161 0.02402 0.88996 0.00000 43 2PX 0.00000 0.12365 0.11464 0.27102 0.00000 44 2PY 0.00000 0.11464 0.25602 -0.15648 0.00000 45 2PZ -0.17269 0.00000 0.00000 0.00000 -0.10502 46 3S 0.00000 -0.07582 0.04378 0.11299 0.00000 47 3PX 0.00000 -0.91192 0.50855 1.04716 0.00000 48 3PY 0.00000 0.50855 -0.32469 -0.60458 0.00000 49 3PZ -0.32643 0.00000 0.00000 0.00000 -0.02231 50 4XX 0.00000 -0.09428 0.26513 0.16066 0.00000 51 4YY 0.00000 0.26728 -0.36502 -0.23135 0.00000 52 4ZZ 0.00000 -0.18649 0.10767 -0.08911 0.00000 53 4XY 0.00000 0.60485 -0.20874 -0.39201 0.00000 54 4XZ -0.27917 0.00000 0.00000 0.00000 0.17051 55 4YZ 0.16118 0.00000 0.00000 0.00000 0.44294 56 6 H 1S 0.00000 0.33390 -0.19278 -0.28815 0.00000 57 2S 0.00000 -0.84449 0.48757 0.93520 0.00000 58 3PX 0.00000 -0.11507 -0.01622 0.09503 0.00000 59 3PY 0.00000 -0.01622 -0.13380 -0.05487 0.00000 60 3PZ 0.21267 0.00000 0.00000 0.00000 0.06190 61 7 N 1S 0.00000 0.00000 0.00278 0.01373 0.00000 62 2S 0.00000 0.00000 0.27263 0.46616 0.00000 63 2PX 0.00000 0.35642 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.21795 -0.16790 0.00000 65 2PZ -0.07361 0.00000 0.00000 0.00000 -0.04486 66 3S 0.00000 0.00000 -0.60957 -1.46755 0.00000 67 3PX 0.00000 0.13046 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 1.54761 1.50304 0.00000 69 3PZ 0.55947 0.00000 0.00000 0.00000 -0.11646 70 4XX 0.00000 0.00000 -0.03573 -0.11642 0.00000 71 4YY 0.00000 0.00000 0.20241 0.15485 0.00000 72 4ZZ 0.00000 0.00000 -0.14285 0.01034 0.00000 73 4XY 0.00000 -0.03101 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.35208 0.00000 0.00000 0.00000 0.12104 76 8 H 1S 0.00000 0.00000 -0.59199 -0.44682 0.00000 77 2S 0.00000 0.00000 -0.35354 -0.20903 0.00000 78 3PX 0.00000 0.15918 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 -0.08963 -0.09287 0.00000 80 3PZ -0.28548 0.00000 0.00000 0.00000 -0.01458 81 9 N 1S 0.00000 0.00241 -0.00139 0.01373 0.00000 82 2S 0.00000 0.23611 -0.13632 0.46616 0.00000 83 2PX 0.00000 -0.07436 0.24871 -0.14540 0.00000 84 2PY 0.00000 0.24871 0.21283 0.08395 0.00000 85 2PZ -0.07361 0.00000 0.00000 0.00000 0.02243 86 3S 0.00000 -0.52790 0.30478 -1.46755 0.00000 87 3PX 0.00000 1.19332 -0.61364 1.30167 0.00000 88 3PY 0.00000 -0.61364 0.48475 -0.75152 0.00000 89 3PZ 0.55947 0.00000 0.00000 0.00000 0.05823 90 4XX 0.00000 0.11211 -0.09158 0.08703 0.00000 91 4YY 0.00000 0.03225 0.00824 -0.04860 0.00000 92 4ZZ 0.00000 -0.12371 0.07143 0.01034 0.00000 93 4XY 0.00000 -0.11087 0.04611 -0.13564 0.00000 94 4XZ -0.30491 0.00000 0.00000 0.00000 0.30663 95 4YZ 0.17604 0.00000 0.00000 0.00000 0.65214 96 10 H 1S 0.00000 -0.51268 0.29600 -0.44682 0.00000 97 2S 0.00000 -0.30618 0.17677 -0.20903 0.00000 98 3PX 0.00000 -0.02742 0.10774 -0.08043 0.00000 99 3PY 0.00000 0.10774 0.09698 0.04644 0.00000 100 3PZ -0.28548 0.00000 0.00000 0.00000 0.00729 101 11 N 1S 0.00000 -0.00241 -0.00139 0.01373 0.00000 102 2S 0.00000 -0.23611 -0.13632 0.46616 0.00000 103 2PX 0.00000 -0.07436 -0.24871 0.14540 0.00000 104 2PY 0.00000 -0.24871 0.21283 0.08395 0.00000 105 2PZ -0.07361 0.00000 0.00000 0.00000 0.02243 106 3S 0.00000 0.52790 0.30478 -1.46755 0.00000 107 3PX 0.00000 1.19332 0.61364 -1.30167 0.00000 108 3PY 0.00000 0.61364 0.48475 -0.75152 0.00000 109 3PZ 0.55947 0.00000 0.00000 0.00000 0.05823 110 4XX 0.00000 -0.11211 -0.09158 0.08703 0.00000 111 4YY 0.00000 -0.03225 0.00824 -0.04860 0.00000 112 4ZZ 0.00000 0.12371 0.07143 0.01034 0.00000 113 4XY 0.00000 -0.11087 -0.04611 0.13564 0.00000 114 4XZ 0.30491 0.00000 0.00000 0.00000 -0.30663 115 4YZ 0.17604 0.00000 0.00000 0.00000 0.65214 116 12 H 1S 0.00000 0.51268 0.29600 -0.44682 0.00000 117 2S 0.00000 0.30618 0.17677 -0.20903 0.00000 118 3PX 0.00000 -0.02742 -0.10774 0.08043 0.00000 119 3PY 0.00000 -0.10774 0.09698 0.04644 0.00000 120 3PZ -0.28548 0.00000 0.00000 0.00000 0.00729 86 87 88 89 90 (E")--V (A2')--V (A2")--V (E')--V (E')--V Eigenvalues -- 2.14888 2.29928 2.32512 2.33080 2.33080 1 1 B 1S 0.00000 0.00000 0.00000 0.02088 0.03616 2 2S 0.00000 0.00000 0.00000 -0.15920 -0.27574 3 2PX 0.00000 0.38275 0.00000 0.07629 0.15345 4 2PY 0.00000 -0.66293 0.00000 0.06537 0.07629 5 2PZ -0.18190 0.00000 -0.03426 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 -0.43610 -0.75535 7 3PX 0.00000 0.43699 0.00000 0.45620 0.30103 8 3PY 0.00000 -0.75688 0.00000 -0.22574 0.45620 9 3PZ -0.03865 0.00000 0.00216 0.00000 0.00000 10 4XX 0.00000 -0.19223 0.00000 -0.07132 0.01762 11 4YY 0.00000 0.19223 0.00000 0.12490 0.07519 12 4ZZ 0.00000 0.00000 0.00000 0.16407 0.28418 13 4XY 0.00000 0.12815 0.00000 -0.03324 -0.15167 14 4XZ 0.24606 0.00000 -0.23041 0.00000 0.00000 15 4YZ -0.17051 0.00000 -0.13303 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.07900 0.13683 17 2S 0.00000 0.00000 0.00000 -0.17174 -0.29746 18 3PX 0.00000 -0.03511 0.00000 0.03578 0.17181 19 3PY 0.00000 0.06081 0.00000 0.13049 0.03578 20 3PZ 0.10721 0.00000 0.51121 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00000 -0.04176 0.00000 22 2S 0.00000 0.00000 0.00000 0.31840 0.00000 23 2PX 0.00000 -0.76549 0.00000 0.00000 0.02132 24 2PY 0.00000 0.00000 0.00000 0.19750 0.00000 25 2PZ 0.00000 0.00000 -0.03426 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.87220 0.00000 27 3PX 0.00000 -0.87397 0.00000 0.00000 -0.48913 28 3PY 0.00000 0.00000 0.00000 0.56442 0.00000 29 3PZ 0.00000 0.00000 0.00216 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.20156 0.00000 31 4YY 0.00000 0.00000 0.00000 0.09439 0.00000 32 4ZZ 0.00000 0.00000 0.00000 -0.32815 0.00000 33 4XY 0.00000 -0.25630 0.00000 0.00000 -0.09410 34 4XZ 0.54138 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.26606 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 -0.15800 0.00000 37 2S 0.00000 0.00000 0.00000 0.34348 0.00000 38 3PX 0.00000 0.07022 0.00000 0.00000 0.10983 39 3PY 0.00000 0.00000 0.00000 0.19247 0.00000 40 3PZ 0.00000 0.00000 0.51121 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.02088 -0.03616 42 2S 0.00000 0.00000 0.00000 -0.15920 0.27574 43 2PX 0.00000 0.38275 0.00000 -0.07629 0.15345 44 2PY 0.00000 0.66293 0.00000 0.06537 -0.07629 45 2PZ 0.18190 0.00000 -0.03426 0.00000 0.00000 46 3S 0.00000 0.00000 0.00000 -0.43610 0.75535 47 3PX 0.00000 0.43699 0.00000 -0.45620 0.30103 48 3PY 0.00000 0.75688 0.00000 -0.22574 -0.45620 49 3PZ 0.03865 0.00000 0.00216 0.00000 0.00000 50 4XX 0.00000 0.19223 0.00000 -0.07132 -0.01762 51 4YY 0.00000 -0.19223 0.00000 0.12490 -0.07519 52 4ZZ 0.00000 0.00000 0.00000 0.16407 -0.28418 53 4XY 0.00000 0.12815 0.00000 0.03324 -0.15167 54 4XZ 0.24606 0.00000 0.23041 0.00000 0.00000 55 4YZ 0.17051 0.00000 -0.13303 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.07900 -0.13683 57 2S 0.00000 0.00000 0.00000 -0.17174 0.29746 58 3PX 0.00000 -0.03511 0.00000 -0.03578 0.17181 59 3PY 0.00000 -0.06081 0.00000 0.13049 -0.03578 60 3PZ -0.10721 0.00000 0.51121 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 -0.02607 0.00000 62 2S 0.00000 0.00000 0.00000 -0.55503 0.00000 63 2PX 0.00000 -0.00972 0.00000 0.00000 -0.00935 64 2PY 0.00000 0.00000 0.00000 -0.06649 0.00000 65 2PZ 0.00000 0.00000 -0.03623 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 1.59769 0.00000 67 3PX 0.00000 1.61318 0.00000 0.00000 0.32149 68 3PY 0.00000 0.00000 0.00000 -0.15082 0.00000 69 3PZ 0.00000 0.00000 -0.11282 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 -0.26525 0.00000 71 4YY 0.00000 0.00000 0.00000 0.58115 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.40157 0.00000 73 4XY 0.00000 -0.34426 0.00000 0.00000 -0.00662 74 4XZ 0.82917 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.09007 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 -0.54078 0.00000 77 2S 0.00000 0.00000 0.00000 0.32288 0.00000 78 3PX 0.00000 -0.48764 0.00000 0.00000 -0.37547 79 3PY 0.00000 0.00000 0.00000 -0.26260 0.00000 80 3PZ 0.00000 0.00000 0.31460 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.01303 -0.02258 82 2S 0.00000 0.00000 0.00000 0.27752 -0.48067 83 2PX 0.00000 0.00486 0.00000 0.02474 -0.05220 84 2PY 0.00000 0.00842 0.00000 -0.02363 0.02474 85 2PZ -0.03885 0.00000 -0.03623 0.00000 0.00000 86 3S 0.00000 0.00000 0.00000 -0.79885 1.38364 87 3PX 0.00000 -0.80659 0.00000 0.20452 -0.03274 88 3PY 0.00000 -1.39705 0.00000 0.20341 0.20452 89 3PZ -0.10086 0.00000 -0.11282 0.00000 0.00000 90 4XX 0.00000 0.25819 0.00000 -0.18908 0.31755 91 4YY 0.00000 -0.25819 0.00000 0.03113 -0.04398 92 4ZZ 0.00000 0.00000 0.00000 0.20078 -0.34777 93 4XY 0.00000 0.17213 0.00000 0.20873 -0.36816 94 4XZ 0.29808 0.00000 -0.07800 0.00000 0.00000 95 4YZ 0.30663 0.00000 0.04503 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.27039 -0.46833 97 2S 0.00000 0.00000 0.00000 -0.16144 0.27962 98 3PX 0.00000 0.24382 0.00000 -0.04888 -0.29082 99 3PY 0.00000 0.42231 0.00000 -0.34726 -0.04888 100 3PZ -0.01262 0.00000 0.31460 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.01303 0.02258 102 2S 0.00000 0.00000 0.00000 0.27752 0.48067 103 2PX 0.00000 0.00486 0.00000 -0.02474 -0.05220 104 2PY 0.00000 -0.00842 0.00000 -0.02363 -0.02474 105 2PZ 0.03885 0.00000 -0.03623 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 -0.79885 -1.38364 107 3PX 0.00000 -0.80659 0.00000 -0.20452 -0.03274 108 3PY 0.00000 1.39705 0.00000 0.20341 -0.20452 109 3PZ 0.10086 0.00000 -0.11282 0.00000 0.00000 110 4XX 0.00000 -0.25819 0.00000 -0.18908 -0.31755 111 4YY 0.00000 0.25819 0.00000 0.03113 0.04398 112 4ZZ 0.00000 0.00000 0.00000 0.20078 0.34777 113 4XY 0.00000 0.17213 0.00000 -0.20873 -0.36816 114 4XZ 0.29808 0.00000 0.07800 0.00000 0.00000 115 4YZ -0.30663 0.00000 0.04503 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.27039 0.46833 117 2S 0.00000 0.00000 0.00000 -0.16144 -0.27962 118 3PX 0.00000 0.24382 0.00000 0.04888 -0.29082 119 3PY 0.00000 -0.42231 0.00000 -0.34726 0.04888 120 3PZ 0.01262 0.00000 0.31460 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.34727 2.34727 2.35656 2.37705 2.37705 1 1 B 1S 0.00000 0.00000 0.02464 -0.01319 -0.02285 2 2S 0.00000 0.00000 -0.43878 -0.42648 -0.73868 3 2PX 0.00000 0.00000 0.32007 -0.29737 0.39565 4 2PY 0.00000 0.00000 0.18479 0.73902 -0.29737 5 2PZ -0.03663 0.02115 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57401 -0.58940 -1.02087 7 3PX 0.00000 0.00000 0.10959 -0.51731 0.05179 8 3PY 0.00000 0.00000 0.06327 0.64913 -0.51731 9 3PZ -0.05038 0.02909 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.06727 0.34822 -0.13743 11 4YY 0.00000 0.00000 -0.05921 -0.40689 0.03582 12 4ZZ 0.00000 0.00000 0.37563 0.07219 0.12503 13 4XY 0.00000 0.00000 -0.00806 -0.10002 0.32047 14 4XZ -0.31732 0.17372 0.00000 0.00000 0.00000 15 4YZ -0.17372 0.11673 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.10175 0.00147 0.00254 17 2S 0.00000 0.00000 -0.09623 0.19758 0.34221 18 3PX 0.00000 0.00000 0.17394 -0.02449 -0.07691 19 3PY 0.00000 0.00000 0.10043 -0.04863 -0.02449 20 3PZ 0.67281 -0.38844 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.02464 0.02639 0.00000 22 2S 0.00000 0.00000 -0.43878 0.85296 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.91071 24 2PY 0.00000 0.00000 -0.36958 0.22396 0.00000 25 2PZ 0.00000 -0.04230 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 -0.57401 1.17879 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.94780 28 3PY 0.00000 0.00000 -0.12654 -0.24688 0.00000 29 3PZ 0.00000 -0.05817 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 -0.05518 0.28619 0.00000 31 4YY 0.00000 0.00000 -0.07130 -0.16886 0.00000 32 4ZZ 0.00000 0.00000 0.37563 -0.14438 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.49371 34 4XZ -0.01643 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.41761 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.10175 -0.00293 0.00000 37 2S 0.00000 0.00000 -0.09623 -0.39515 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 -0.03449 39 3PY 0.00000 0.00000 -0.20085 -0.09105 0.00000 40 3PZ 0.00000 0.77689 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.02464 -0.01319 0.02285 42 2S 0.00000 0.00000 -0.43878 -0.42648 0.73868 43 2PX 0.00000 0.00000 -0.32007 0.29737 0.39565 44 2PY 0.00000 0.00000 0.18479 0.73902 0.29737 45 2PZ 0.03663 0.02115 0.00000 0.00000 0.00000 46 3S 0.00000 0.00000 -0.57401 -0.58940 1.02087 47 3PX 0.00000 0.00000 -0.10959 0.51731 0.05179 48 3PY 0.00000 0.00000 0.06327 0.64913 0.51731 49 3PZ 0.05038 0.02909 0.00000 0.00000 0.00000 50 4XX 0.00000 0.00000 -0.06727 0.34822 0.13743 51 4YY 0.00000 0.00000 -0.05921 -0.40689 -0.03582 52 4ZZ 0.00000 0.00000 0.37563 0.07219 -0.12503 53 4XY 0.00000 0.00000 0.00806 0.10002 0.32047 54 4XZ -0.31732 -0.17372 0.00000 0.00000 0.00000 55 4YZ 0.17372 0.11673 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.10175 0.00147 -0.00254 57 2S 0.00000 0.00000 -0.09623 0.19758 -0.34221 58 3PX 0.00000 0.00000 -0.17394 0.02449 -0.07691 59 3PY 0.00000 0.00000 0.10043 -0.04863 0.02449 60 3PZ -0.67281 -0.38844 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 -0.05540 0.04028 0.00000 62 2S 0.00000 0.00000 -0.22062 0.31889 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.04395 64 2PY 0.00000 0.00000 -0.18427 0.03713 0.00000 65 2PZ 0.00000 0.04019 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 1.26861 -1.54093 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 2.04088 68 3PY 0.00000 0.00000 -0.16060 0.47560 0.00000 69 3PZ 0.00000 0.07518 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.06602 -0.23181 0.00000 71 4YY 0.00000 0.00000 0.23065 -0.17389 0.00000 72 4ZZ 0.00000 0.00000 -0.57894 0.45161 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.55174 74 4XZ -0.11732 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.11901 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 -0.28162 0.19952 0.00000 77 2S 0.00000 0.00000 0.09300 -0.35004 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 -0.52250 79 3PY 0.00000 0.00000 -0.21046 0.02962 0.00000 80 3PZ 0.00000 -0.31407 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 -0.05540 -0.02014 0.03488 82 2S 0.00000 0.00000 -0.22062 -0.15944 0.27616 83 2PX 0.00000 0.00000 -0.15959 0.00295 0.03883 84 2PY 0.00000 0.00000 0.09214 0.04224 0.00295 85 2PZ -0.03481 -0.02010 0.00000 0.00000 0.00000 86 3S 0.00000 0.00000 1.26861 0.77046 -1.33448 87 3PX 0.00000 0.00000 -0.13908 0.67778 0.86692 88 3PY 0.00000 0.00000 0.08030 1.64956 0.67778 89 3PZ -0.06511 -0.03759 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.18949 -0.26418 -0.37003 91 4YY 0.00000 0.00000 0.10718 0.46703 0.01869 92 4ZZ 0.00000 0.00000 -0.57894 -0.22580 0.39110 93 4XY 0.00000 0.00000 -0.08232 -0.22443 -0.16301 94 4XZ -0.11859 -0.00073 0.00000 0.00000 0.00000 95 4YZ 0.00073 0.11775 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 -0.28162 -0.09976 0.17279 97 2S 0.00000 0.00000 0.09300 0.17502 -0.30314 98 3PX 0.00000 0.00000 -0.18226 -0.23908 -0.10841 99 3PY 0.00000 0.00000 0.10523 -0.38447 -0.23908 100 3PZ 0.27199 0.15703 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 -0.05540 -0.02014 -0.03488 102 2S 0.00000 0.00000 -0.22062 -0.15944 -0.27616 103 2PX 0.00000 0.00000 0.15959 -0.00295 0.03883 104 2PY 0.00000 0.00000 0.09214 0.04224 -0.00295 105 2PZ 0.03481 -0.02010 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 1.26861 0.77046 1.33448 107 3PX 0.00000 0.00000 0.13908 -0.67778 0.86692 108 3PY 0.00000 0.00000 0.08030 1.64956 -0.67778 109 3PZ 0.06511 -0.03759 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.18949 -0.26418 0.37003 111 4YY 0.00000 0.00000 0.10718 0.46703 -0.01869 112 4ZZ 0.00000 0.00000 -0.57894 -0.22580 -0.39110 113 4XY 0.00000 0.00000 0.08232 0.22443 -0.16301 114 4XZ -0.11859 0.00073 0.00000 0.00000 0.00000 115 4YZ -0.00073 0.11775 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 -0.28162 -0.09976 -0.17279 117 2S 0.00000 0.00000 0.09300 0.17502 0.30314 118 3PX 0.00000 0.00000 0.18226 0.23908 -0.10841 119 3PY 0.00000 0.00000 0.10523 -0.38447 0.23908 120 3PZ -0.27199 0.15703 0.00000 0.00000 0.00000 96 97 98 99 100 (A2')--V (A1")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44111 2.47268 2.49636 2.49636 2.59840 1 1 B 1S 0.00000 0.00000 -0.00780 0.01352 0.00000 2 2S 0.00000 0.00000 -0.41935 0.72634 0.00000 3 2PX 0.15531 0.00000 0.41741 -0.36531 0.00000 4 2PY -0.26901 0.00000 -0.11668 -0.41741 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01937 6 3S 0.00000 0.00000 -0.83835 1.45207 0.00000 7 3PX 0.37712 0.00000 0.14636 -0.92531 0.00000 8 3PY -0.65319 0.00000 0.75631 -0.14636 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 10 4XX 0.07713 0.00000 -0.40813 -0.05587 0.00000 11 4YY -0.07713 0.00000 0.21250 0.39472 0.00000 12 4ZZ 0.00000 0.00000 0.14787 -0.25612 0.00000 13 4XY -0.05142 0.00000 0.26015 0.05793 0.00000 14 4XZ 0.00000 0.26171 0.00000 0.00000 0.11063 15 4YZ 0.00000 -0.45329 0.00000 0.00000 0.06718 16 2 H 1S 0.00000 0.00000 0.03881 -0.06722 0.00000 17 2S 0.00000 0.00000 -0.17936 0.31066 0.00000 18 3PX -0.26204 0.00000 0.27865 0.08561 0.00000 19 3PY 0.45386 0.00000 -0.40737 -0.27865 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13268 21 3 B 1S 0.00000 0.00000 0.01561 0.00000 0.00000 22 2S 0.00000 0.00000 0.83870 0.00000 0.00000 23 2PX -0.31062 0.00000 0.00000 0.35767 0.00000 24 2PY 0.00000 0.00000 0.60630 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.03874 26 3S 0.00000 0.00000 1.67670 0.00000 0.00000 27 3PX -0.75423 0.00000 0.00000 -0.67181 0.00000 28 3PY 0.00000 0.00000 1.00981 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05964 30 4XX 0.00000 0.00000 0.27554 0.00000 0.00000 31 4YY 0.00000 0.00000 0.11573 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.29574 0.00000 0.00000 33 4XY 0.10284 0.00000 0.00000 0.50852 0.00000 34 4XZ 0.00000 -0.52341 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.25880 36 4 H 1S 0.00000 0.00000 -0.07761 0.00000 0.00000 37 2S 0.00000 0.00000 0.35872 0.00000 0.00000 38 3PX 0.52408 0.00000 0.00000 0.56824 0.00000 39 3PY 0.00000 0.00000 0.07526 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.26537 41 5 B 1S 0.00000 0.00000 -0.00780 -0.01352 0.00000 42 2S 0.00000 0.00000 -0.41935 -0.72634 0.00000 43 2PX 0.15531 0.00000 -0.41741 -0.36531 0.00000 44 2PY 0.26901 0.00000 -0.11668 0.41741 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01937 46 3S 0.00000 0.00000 -0.83835 -1.45207 0.00000 47 3PX 0.37712 0.00000 -0.14636 -0.92531 0.00000 48 3PY 0.65319 0.00000 0.75631 0.14636 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 50 4XX -0.07713 0.00000 -0.40813 0.05587 0.00000 51 4YY 0.07713 0.00000 0.21250 -0.39472 0.00000 52 4ZZ 0.00000 0.00000 0.14787 0.25612 0.00000 53 4XY -0.05142 0.00000 -0.26015 0.05793 0.00000 54 4XZ 0.00000 0.26171 0.00000 0.00000 -0.11063 55 4YZ 0.00000 0.45329 0.00000 0.00000 0.06718 56 6 H 1S 0.00000 0.00000 0.03881 0.06722 0.00000 57 2S 0.00000 0.00000 -0.17936 -0.31066 0.00000 58 3PX -0.26204 0.00000 -0.27865 0.08561 0.00000 59 3PY -0.45386 0.00000 -0.40737 0.27865 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13268 61 7 N 1S 0.00000 0.00000 -0.05397 0.00000 0.00000 62 2S 0.00000 0.00000 -0.06740 0.00000 0.00000 63 2PX -0.14866 0.00000 0.00000 0.06011 0.00000 64 2PY 0.00000 0.00000 -0.03805 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02791 66 3S 0.00000 0.00000 1.06279 0.00000 0.00000 67 3PX 0.83421 0.00000 0.00000 -1.23385 0.00000 68 3PY 0.00000 0.00000 -1.41202 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16087 70 4XX 0.00000 0.00000 0.44716 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.07657 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.47490 0.00000 0.00000 73 4XY -0.27988 0.00000 0.00000 0.50074 0.00000 74 4XZ 0.00000 0.63522 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.62631 76 8 H 1S 0.00000 0.00000 0.31764 0.00000 0.00000 77 2S 0.00000 0.00000 0.17238 0.00000 0.00000 78 3PX 0.24146 0.00000 0.00000 -0.07295 0.00000 79 3PY 0.00000 0.00000 -0.01464 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.76338 81 9 N 1S 0.00000 0.00000 0.02699 0.04674 0.00000 82 2S 0.00000 0.00000 0.03370 0.05837 0.00000 83 2PX 0.07433 0.00000 -0.00955 0.04356 0.00000 84 2PY 0.12875 0.00000 -0.05459 0.00955 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 86 3S 0.00000 0.00000 -0.53139 -0.92040 0.00000 87 3PX -0.41711 0.00000 1.14570 0.75056 0.00000 88 3PY -0.72245 0.00000 0.57238 -1.14570 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.08043 90 4XX 0.20991 0.00000 -0.35242 0.14069 0.00000 91 4YY -0.20991 0.00000 0.16712 -0.46164 0.00000 92 4ZZ 0.00000 0.00000 0.23745 0.41128 0.00000 93 4XY 0.13994 0.00000 -0.34776 -0.10160 0.00000 94 4XZ 0.00000 -0.31761 0.00000 0.00000 0.31698 95 4YZ 0.00000 -0.55012 0.00000 0.00000 -0.07729 96 10 H 1S 0.00000 0.00000 -0.15882 -0.27508 0.00000 97 2S 0.00000 0.00000 -0.08619 -0.14929 0.00000 98 3PX -0.12073 0.00000 0.03793 -0.00726 0.00000 99 3PY -0.20911 0.00000 0.05105 -0.03793 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 101 11 N 1S 0.00000 0.00000 0.02699 -0.04674 0.00000 102 2S 0.00000 0.00000 0.03370 -0.05837 0.00000 103 2PX 0.07433 0.00000 0.00955 0.04356 0.00000 104 2PY -0.12875 0.00000 -0.05459 -0.00955 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 106 3S 0.00000 0.00000 -0.53139 0.92040 0.00000 107 3PX -0.41711 0.00000 -1.14570 0.75056 0.00000 108 3PY 0.72245 0.00000 0.57238 1.14570 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.08043 110 4XX -0.20991 0.00000 -0.35242 -0.14069 0.00000 111 4YY 0.20991 0.00000 0.16712 0.46164 0.00000 112 4ZZ 0.00000 0.00000 0.23745 -0.41128 0.00000 113 4XY 0.13994 0.00000 0.34776 -0.10160 0.00000 114 4XZ 0.00000 -0.31761 0.00000 0.00000 -0.31698 115 4YZ 0.00000 0.55012 0.00000 0.00000 -0.07729 116 12 H 1S 0.00000 0.00000 -0.15882 0.27508 0.00000 117 2S 0.00000 0.00000 -0.08619 0.14929 0.00000 118 3PX -0.12073 0.00000 -0.03793 -0.00726 0.00000 119 3PY 0.20911 0.00000 0.05105 0.03793 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 101 102 103 104 105 (E")--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 2.59840 2.71137 2.71137 2.73534 2.90064 1 1 B 1S 0.00000 0.01446 0.02505 0.00000 0.10807 2 2S 0.00000 -0.36610 -0.63410 0.00000 -0.72384 3 2PX 0.00000 0.37731 0.06401 0.00000 -0.41041 4 2PY 0.00000 -0.37167 0.37731 0.00000 -0.04083 5 2PZ -0.03355 0.00000 0.00000 0.04613 0.00000 6 3S 0.00000 -0.63658 -1.10259 0.00000 -0.62803 7 3PX 0.00000 0.38446 0.47707 0.00000 0.36338 8 3PY 0.00000 0.03313 0.38446 0.00000 0.14476 9 3PZ 0.05165 0.00000 0.00000 -0.05855 0.00000 10 4XX 0.00000 0.11937 -0.04042 0.00000 0.64004 11 4YY 0.00000 -0.23031 -0.15175 0.00000 0.20258 12 4ZZ 0.00000 0.18975 0.32866 0.00000 0.45991 13 4XY 0.00000 0.06428 0.27611 0.00000 -0.08347 14 4XZ 0.19492 0.00000 0.00000 -0.24942 0.00000 15 4YZ 0.11063 0.00000 0.00000 -0.14400 0.00000 16 2 H 1S 0.00000 0.00108 0.00187 0.00000 0.03089 17 2S 0.00000 -0.05468 -0.09471 0.00000 0.02144 18 3PX 0.00000 -0.25602 0.04057 0.00000 -0.28359 19 3PY 0.00000 0.33620 -0.25602 0.00000 0.00188 20 3PZ -0.22981 0.00000 0.00000 0.24886 0.00000 21 3 B 1S 0.00000 -0.02893 0.00000 0.00000 0.00000 22 2S 0.00000 0.73220 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 -0.58951 0.00000 -0.33969 24 2PY 0.00000 0.28186 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.04613 0.00000 26 3S 0.00000 1.27316 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 -0.18883 0.00000 0.11264 28 3PY 0.00000 0.69904 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.05855 0.00000 30 4XX 0.00000 0.38220 0.00000 0.00000 0.00000 31 4YY 0.00000 -0.16031 0.00000 0.00000 0.00000 32 4ZZ 0.00000 -0.37951 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.16478 0.00000 -0.52092 34 4XZ 0.00331 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.28801 0.00000 36 4 H 1S 0.00000 -0.00216 0.00000 0.00000 0.00000 37 2S 0.00000 0.10936 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.48402 0.00000 -0.28684 39 3PY 0.00000 -0.10725 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.24886 0.00000 41 5 B 1S 0.00000 0.01446 -0.02505 0.00000 -0.10807 42 2S 0.00000 -0.36610 0.63410 0.00000 0.72384 43 2PX 0.00000 -0.37731 0.06401 0.00000 -0.41041 44 2PY 0.00000 -0.37167 -0.37731 0.00000 0.04083 45 2PZ 0.03355 0.00000 0.00000 0.04613 0.00000 46 3S 0.00000 -0.63658 1.10259 0.00000 0.62803 47 3PX 0.00000 -0.38446 0.47707 0.00000 0.36338 48 3PY 0.00000 0.03313 -0.38446 0.00000 -0.14476 49 3PZ -0.05165 0.00000 0.00000 -0.05855 0.00000 50 4XX 0.00000 0.11937 0.04042 0.00000 -0.64004 51 4YY 0.00000 -0.23031 0.15175 0.00000 -0.20258 52 4ZZ 0.00000 0.18975 -0.32866 0.00000 -0.45991 53 4XY 0.00000 -0.06428 0.27611 0.00000 -0.08347 54 4XZ 0.19492 0.00000 0.00000 0.24942 0.00000 55 4YZ -0.11063 0.00000 0.00000 -0.14400 0.00000 56 6 H 1S 0.00000 0.00108 -0.00187 0.00000 -0.03089 57 2S 0.00000 -0.05468 0.09471 0.00000 -0.02144 58 3PX 0.00000 0.25602 0.04057 0.00000 -0.28359 59 3PY 0.00000 0.33620 0.25602 0.00000 -0.00188 60 3PZ 0.22981 0.00000 0.00000 0.24886 0.00000 61 7 N 1S 0.00000 -0.05479 0.00000 0.00000 0.00000 62 2S 0.00000 -0.59366 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.18985 0.00000 -0.19738 64 2PY 0.00000 0.16344 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.01521 0.00000 66 3S 0.00000 2.22753 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.53399 0.00000 0.12311 68 3PY 0.00000 -0.65020 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.08818 0.00000 70 4XX 0.00000 0.71396 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.21523 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.54594 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.16423 0.00000 0.78855 74 4XZ 0.10572 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.49901 0.00000 76 8 H 1S 0.00000 -0.03132 0.00000 0.00000 0.00000 77 2S 0.00000 -0.02386 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.15303 0.00000 -0.54542 79 3PY 0.00000 0.18211 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.47898 0.00000 81 9 N 1S 0.00000 0.02740 -0.04745 0.00000 -0.02710 82 2S 0.00000 0.29683 -0.51413 0.00000 0.16341 83 2PX 0.00000 0.01143 0.17004 0.00000 -0.02120 84 2PY 0.00000 0.18325 0.01143 0.00000 -0.10172 85 2PZ -0.02417 0.00000 0.00000 -0.01521 0.00000 86 3S 0.00000 -1.11377 1.92910 0.00000 0.44929 87 3PX 0.00000 0.51277 -0.35415 0.00000 -0.13731 88 3PY 0.00000 0.23794 0.51277 0.00000 0.15036 89 3PZ -0.13932 0.00000 0.00000 0.08818 0.00000 90 4XX 0.00000 -0.11521 -0.04681 0.00000 0.30995 91 4YY 0.00000 -0.13416 0.47872 0.00000 -0.24467 92 4ZZ 0.00000 0.27297 -0.47280 0.00000 -0.11771 93 4XY 0.00000 -0.30341 0.36129 0.00000 0.23393 94 4XZ -0.44330 0.00000 0.00000 0.43216 0.00000 95 4YZ 0.31698 0.00000 0.00000 -0.24951 0.00000 96 10 H 1S 0.00000 0.01566 -0.02712 0.00000 -0.02015 97 2S 0.00000 0.01193 -0.02066 0.00000 -0.06711 98 3PX 0.00000 -0.14512 0.09833 0.00000 0.03088 99 3PY 0.00000 -0.06925 -0.14512 0.00000 -0.33273 100 3PZ 0.66111 0.00000 0.00000 -0.47898 0.00000 101 11 N 1S 0.00000 0.02740 0.04745 0.00000 0.02710 102 2S 0.00000 0.29683 0.51413 0.00000 -0.16341 103 2PX 0.00000 -0.01143 0.17004 0.00000 -0.02120 104 2PY 0.00000 0.18325 -0.01143 0.00000 0.10172 105 2PZ 0.02417 0.00000 0.00000 -0.01521 0.00000 106 3S 0.00000 -1.11377 -1.92910 0.00000 -0.44929 107 3PX 0.00000 -0.51277 -0.35415 0.00000 -0.13731 108 3PY 0.00000 0.23794 -0.51277 0.00000 -0.15036 109 3PZ 0.13932 0.00000 0.00000 0.08818 0.00000 110 4XX 0.00000 -0.11521 0.04681 0.00000 -0.30995 111 4YY 0.00000 -0.13416 -0.47872 0.00000 0.24467 112 4ZZ 0.00000 0.27297 0.47280 0.00000 0.11771 113 4XY 0.00000 0.30341 0.36129 0.00000 0.23393 114 4XZ -0.44330 0.00000 0.00000 -0.43216 0.00000 115 4YZ -0.31698 0.00000 0.00000 -0.24951 0.00000 116 12 H 1S 0.00000 0.01566 0.02712 0.00000 0.02015 117 2S 0.00000 0.01193 0.02066 0.00000 0.06711 118 3PX 0.00000 0.14512 0.09833 0.00000 0.03088 119 3PY 0.00000 -0.06925 0.14512 0.00000 0.33273 120 3PZ -0.66111 0.00000 0.00000 -0.47898 0.00000 106 107 108 109 110 (E')--V (A1')--V (A2')--V (E')--V (E')--V Eigenvalues -- 2.90064 2.90155 3.11316 3.14818 3.14818 1 1 B 1S 0.06240 0.05980 0.00000 -0.00164 -0.00284 2 2S -0.41791 -1.01680 0.00000 0.13161 0.22795 3 2PX -0.04083 0.04919 -0.18511 0.16167 0.32513 4 2PY -0.36326 0.02840 0.32063 0.13844 0.16167 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.36259 -0.64885 0.00000 0.13481 0.23350 7 3PX 0.14476 0.14716 -0.03780 0.09975 0.20404 8 3PY 0.19622 0.08496 0.06548 0.08886 0.09975 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.08161 0.12726 0.48528 0.26680 0.41455 11 4YY 0.56809 -0.12878 -0.48528 -0.01814 0.01614 12 4ZZ 0.26553 0.51265 0.00000 -0.06996 -0.12117 13 4XY 0.25256 0.25605 -0.32352 0.23002 0.43012 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01783 0.03601 0.00000 -0.22822 -0.39529 17 2S 0.01238 0.20155 0.00000 -0.24972 -0.43252 18 3PX 0.00188 -0.27989 -0.14423 0.39992 0.67253 19 3PY -0.28575 -0.16159 0.24981 0.21074 0.39992 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.12479 0.05980 0.00000 0.00327 0.00000 22 2S 0.83582 -1.01680 0.00000 -0.26322 0.00000 23 2PX 0.00000 0.00000 0.37023 0.00000 0.04510 24 2PY -0.43398 -0.05680 0.00000 0.41847 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.72518 -0.64885 0.00000 -0.26962 0.00000 27 3PX 0.00000 0.00000 0.07561 0.00000 0.03127 28 3PY 0.44696 -0.16992 0.00000 0.26163 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.43249 -0.25681 0.00000 0.23885 0.00000 31 4YY -0.54048 0.25529 0.00000 -0.73616 0.00000 32 4ZZ -0.53106 0.51265 0.00000 0.13992 0.00000 33 4XY 0.00000 0.00000 0.64704 0.00000 0.03171 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.03567 0.03601 0.00000 0.45644 0.00000 37 2S -0.02475 0.20155 0.00000 0.49943 0.00000 38 3PX 0.00000 0.00000 0.28846 0.00000 -0.02015 39 3PY -0.28250 0.32318 0.00000 0.90343 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.06240 0.05980 0.00000 -0.00164 0.00284 42 2S -0.41791 -1.01680 0.00000 0.13161 -0.22795 43 2PX 0.04083 -0.04919 -0.18511 -0.16167 0.32513 44 2PY -0.36326 0.02840 -0.32063 0.13844 -0.16167 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.36259 -0.64885 0.00000 0.13481 -0.23350 47 3PX -0.14476 -0.14716 -0.03780 -0.09975 0.20404 48 3PY 0.19622 0.08496 -0.06548 0.08886 -0.09975 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX -0.08161 0.12726 -0.48528 0.26680 -0.41455 51 4YY 0.56809 -0.12878 0.48528 -0.01814 -0.01614 52 4ZZ 0.26553 0.51265 0.00000 -0.06996 0.12117 53 4XY -0.25256 -0.25605 -0.32352 -0.23002 0.43012 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.01783 0.03601 0.00000 -0.22822 0.39529 57 2S 0.01238 0.20155 0.00000 -0.24972 0.43252 58 3PX -0.00188 0.27989 -0.14423 -0.39992 0.67253 59 3PY -0.28575 -0.16159 -0.24981 0.21074 -0.39992 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.03129 -0.07300 0.00000 -0.04295 0.00000 62 2S 0.18869 -0.07029 0.00000 0.33357 0.00000 63 2PX 0.00000 0.00000 -0.29628 0.00000 0.07799 64 2PY 0.03752 0.05415 0.00000 0.31965 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.51879 1.56064 0.00000 0.30921 0.00000 67 3PX 0.00000 0.00000 -0.15063 0.00000 -0.03804 68 3PY -0.22412 -0.14447 0.00000 0.54098 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.08017 0.47159 0.00000 -0.21954 0.00000 71 4YY -0.00480 -0.24268 0.00000 0.21494 0.00000 72 4ZZ -0.13592 -0.47120 0.00000 -0.16477 0.00000 73 4XY 0.00000 0.00000 0.70055 0.00000 0.15125 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.02326 -0.08291 0.00000 -0.42757 0.00000 77 2S -0.07749 -0.24076 0.00000 -0.45316 0.00000 78 3PX 0.00000 0.00000 -0.37301 0.00000 -0.11434 79 3PY 0.22298 0.25397 0.00000 0.65711 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.01565 -0.07300 0.00000 0.02147 -0.03719 82 2S -0.09434 -0.07029 0.00000 -0.16678 0.28888 83 2PX -0.10172 0.04689 0.14814 -0.10464 0.25924 84 2PY -0.13866 -0.02707 0.25658 0.13841 -0.10464 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.25939 1.56064 0.00000 -0.15461 0.26778 87 3PX 0.15036 -0.12511 0.07532 -0.25072 0.39622 88 3PY 0.03630 0.07224 0.13045 0.10671 -0.25072 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.50395 -0.06412 -0.52542 0.04508 0.14880 91 4YY -0.54164 0.29302 0.52542 -0.04278 -0.15278 92 4ZZ 0.06796 -0.47120 0.00000 0.08239 -0.14270 93 4XY 0.32021 0.35714 -0.35028 0.17411 -0.15032 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.01163 -0.08291 0.00000 0.21378 -0.37028 97 2S 0.03875 -0.24076 0.00000 0.22658 -0.39245 98 3PX -0.33273 0.21994 0.18650 -0.33405 0.46425 99 3PY -0.35332 -0.12698 0.32304 0.07852 -0.33405 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.01565 -0.07300 0.00000 0.02147 0.03719 102 2S -0.09434 -0.07029 0.00000 -0.16678 -0.28888 103 2PX 0.10172 -0.04689 0.14814 0.10464 0.25924 104 2PY -0.13866 -0.02707 -0.25658 0.13841 0.10464 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.25939 1.56064 0.00000 -0.15461 -0.26778 107 3PX -0.15036 0.12511 0.07532 0.25072 0.39622 108 3PY 0.03630 0.07224 -0.13045 0.10671 0.25072 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.50395 -0.06412 0.52542 0.04508 -0.14880 111 4YY -0.54164 0.29302 -0.52542 -0.04278 0.15278 112 4ZZ 0.06796 -0.47120 0.00000 0.08239 0.14270 113 4XY -0.32021 -0.35714 -0.35028 -0.17411 -0.15032 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.01163 -0.08291 0.00000 0.21378 0.37028 117 2S 0.03875 -0.24076 0.00000 0.22658 0.39245 118 3PX 0.33273 -0.21994 0.18650 0.33405 0.46425 119 3PY -0.35332 -0.12698 -0.32304 0.07852 0.33405 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 (A1')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 3.15235 3.44243 3.44243 3.56559 3.62935 1 1 B 1S -0.01554 -0.13197 0.07619 0.22264 0.17796 2 2S 0.26838 0.94992 -0.54844 -1.46732 -1.37824 3 2PX 0.19804 0.13648 -0.24198 -0.32939 0.00997 4 2PY 0.11434 0.24198 0.14293 -0.19017 0.01504 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.16627 -0.06282 0.03627 -0.10745 0.32510 7 3PX -0.04013 0.32507 -0.04587 -0.50577 -0.08939 8 3PY -0.02317 0.04587 -0.27210 -0.29201 -0.08640 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.24695 -0.14693 0.27440 0.87610 0.97636 11 4YY -0.07787 -0.73530 0.23495 1.30768 0.81054 12 4ZZ -0.12339 -0.56332 0.32523 0.81105 0.65839 13 4XY 0.32482 0.36947 -0.33970 -0.43159 0.02250 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.27664 -0.21191 0.12234 0.08292 -0.19052 17 2S -0.15452 -0.29884 0.17253 0.46153 -0.00552 18 3PX 0.46007 0.30740 -0.20008 -0.13630 0.15650 19 3PY 0.26562 0.20008 -0.07636 -0.07869 0.12312 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.01554 0.00000 -0.15238 0.22264 -0.35591 22 2S 0.26838 0.00000 1.09688 -1.46732 2.75648 23 2PX 0.00000 -0.28264 0.00000 0.00000 0.00000 24 2PY -0.22868 0.00000 -0.27619 0.38035 0.03231 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.16627 0.00000 -0.07254 -0.10745 -0.65019 27 3PX 0.00000 0.24562 0.00000 0.00000 0.00000 28 3PY 0.04634 0.00000 -0.35155 0.58401 -0.24124 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.24028 0.00000 -0.99918 1.52348 -1.67025 31 4YY 0.40936 0.00000 -0.01954 0.66030 -1.90356 32 4ZZ -0.12339 0.00000 -0.65047 0.81105 -1.31679 33 4XY 0.00000 -0.21890 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.27664 0.00000 -0.24469 0.08292 0.38104 37 2S -0.15452 0.00000 -0.34507 0.46153 0.01103 38 3PX 0.00000 -0.03915 0.00000 0.00000 0.00000 39 3PY -0.53124 0.00000 -0.42291 0.15739 0.39419 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.01554 0.13197 0.07619 0.22264 0.17796 42 2S 0.26838 -0.94992 -0.54844 -1.46732 -1.37824 43 2PX -0.19804 0.13648 0.24198 0.32939 -0.00997 44 2PY 0.11434 -0.24198 0.14293 -0.19017 0.01504 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.16627 0.06282 0.03627 -0.10745 0.32510 47 3PX 0.04013 0.32507 0.04587 0.50577 0.08939 48 3PY -0.02317 -0.04587 -0.27210 -0.29201 -0.08640 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.24695 0.14693 0.27440 0.87610 0.97636 51 4YY -0.07787 0.73530 0.23495 1.30768 0.81054 52 4ZZ -0.12339 0.56332 0.32523 0.81105 0.65839 53 4XY -0.32482 0.36947 0.33970 0.43159 -0.02250 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.27664 0.21191 0.12234 0.08292 -0.19052 57 2S -0.15452 0.29884 0.17253 0.46153 -0.00552 58 3PX -0.46007 0.30740 0.20008 0.13630 -0.15650 59 3PY 0.26562 -0.20008 -0.07636 -0.07869 0.12312 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.06399 0.00000 -0.06559 -0.01436 0.12754 62 2S 0.34738 0.00000 0.18982 0.22107 -0.15475 63 2PX 0.00000 0.07799 0.00000 0.00000 0.00000 64 2PY 0.26099 0.00000 0.47018 0.23110 -0.12808 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.40926 0.00000 0.62255 -0.65460 -1.39961 67 3PX 0.00000 0.34109 0.00000 0.00000 0.00000 68 3PY 0.46312 0.00000 0.79137 0.64823 0.24487 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.19321 0.00000 -0.73188 -0.79843 0.27190 71 4YY 0.09431 0.00000 0.66707 0.37265 -0.02128 72 4ZZ -0.25974 0.00000 -0.33819 -0.02532 0.55866 73 4XY 0.00000 0.29249 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.36262 0.00000 -0.80158 -0.34119 0.23176 77 2S -0.40275 0.00000 -0.44525 -0.12118 0.18008 78 3PX 0.00000 -0.29438 0.00000 0.00000 0.00000 79 3PY 0.56089 0.00000 0.82233 0.26428 -0.31308 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.06399 0.05680 0.03279 -0.01436 -0.06377 82 2S 0.34738 -0.16439 -0.09491 0.22107 0.07737 83 2PX 0.22602 -0.33314 -0.23737 0.20014 -0.00804 84 2PY -0.13050 0.23737 0.05905 -0.11555 -0.14201 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.40926 -0.53914 -0.31127 -0.65460 0.69980 87 3PX 0.40107 -0.50826 -0.49037 0.56139 -0.41297 88 3PY -0.23156 0.49037 -0.05798 -0.32412 -0.47042 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.02243 -0.16514 -0.34864 0.07988 0.03855 91 4YY -0.12133 0.22126 0.38104 -0.50566 -0.16386 92 4ZZ -0.25974 0.29288 0.16909 -0.02532 -0.27933 93 4XY -0.14376 0.67888 0.22309 -0.58554 -0.03026 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.36262 0.69419 0.40079 -0.34119 -0.11588 97 2S -0.40275 0.38559 0.22262 -0.12118 -0.09004 98 3PX 0.48574 -0.69034 -0.22861 0.22888 0.22329 99 3PY -0.28044 0.22861 0.42637 -0.13214 0.07367 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.06399 -0.05680 0.03279 -0.01436 -0.06377 102 2S 0.34738 0.16439 -0.09491 0.22107 0.07737 103 2PX -0.22602 -0.33314 0.23737 -0.20014 0.00804 104 2PY -0.13050 -0.23737 0.05905 -0.11555 -0.14201 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.40926 0.53914 -0.31127 -0.65460 0.69980 107 3PX -0.40107 -0.50826 0.49037 -0.56139 0.41297 108 3PY -0.23156 -0.49037 -0.05798 -0.32412 -0.47042 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.02243 0.16514 -0.34864 0.07988 0.03855 111 4YY -0.12133 -0.22126 0.38104 -0.50566 -0.16386 112 4ZZ -0.25974 -0.29288 0.16909 -0.02532 -0.27933 113 4XY 0.14376 0.67888 -0.22309 0.58554 0.03026 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.36262 -0.69419 0.40079 -0.34119 -0.11588 117 2S -0.40275 -0.38559 0.22262 -0.12118 -0.09004 118 3PX -0.48574 -0.69034 0.22861 -0.22888 -0.22329 119 3PY -0.28044 -0.22861 0.42637 -0.13214 0.07367 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 3.62935 4.02055 4.16625 4.16625 4.31366 1 1 B 1S -0.30823 -0.19173 0.05743 0.03316 0.02314 2 2S 2.38718 1.28662 -0.41640 -0.24041 -0.59762 3 2PX -0.02655 -0.09953 -0.03294 -0.09708 -0.08169 4 2PY -0.00997 -0.05746 -0.09708 0.07916 -0.04717 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.56308 -0.57821 -0.78245 -0.45175 -0.54298 7 3PX 0.18963 0.49477 0.55148 0.70241 0.33249 8 3PY 0.08939 0.28565 0.70241 -0.25960 0.19197 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -1.56699 -1.18979 0.25143 0.42339 0.53118 11 4YY -1.52802 -0.68558 0.55884 0.04443 0.47252 12 4ZZ -1.14037 -0.63585 0.23509 0.13573 0.14143 13 4XY -0.12171 -0.50421 0.01385 -0.17748 0.05866 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.32999 0.43357 -0.02239 -0.01292 -0.10167 17 2S 0.00956 -0.17183 -0.35880 -0.20715 -0.14987 18 3PX -0.30384 -0.39282 0.09077 -0.02661 0.12907 19 3PY -0.15650 -0.22679 -0.02661 0.12150 0.07452 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 -0.19173 0.00000 -0.06632 0.02314 22 2S 0.00000 1.28662 0.00000 0.48081 -0.59762 23 2PX -0.00928 0.00000 0.13520 0.00000 0.00000 24 2PY 0.00000 0.11492 0.00000 -0.08898 0.09433 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 -0.57821 0.00000 0.90350 -0.54298 27 3PX 0.03479 0.00000 -0.66514 0.00000 0.00000 28 3PY 0.00000 -0.57131 0.00000 0.95702 -0.38393 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.43347 0.00000 -0.54456 0.44319 31 4YY 0.00000 -1.44190 0.00000 -0.39107 0.56051 32 4ZZ 0.00000 -0.63585 0.00000 -0.27146 0.14143 33 4XY -0.08274 0.00000 0.32126 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.43357 0.00000 0.02585 -0.10167 37 2S 0.00000 -0.17183 0.00000 0.41430 -0.14987 38 3PX -0.03277 0.00000 0.13686 0.00000 0.00000 39 3PY 0.00000 0.45359 0.00000 0.07541 -0.14904 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.30823 -0.19173 -0.05743 0.03316 0.02314 42 2S -2.38718 1.28662 0.41640 -0.24041 -0.59762 43 2PX -0.02655 0.09953 -0.03294 0.09708 0.08169 44 2PY 0.00997 -0.05746 0.09708 0.07916 -0.04717 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.56308 -0.57821 0.78245 -0.45175 -0.54298 47 3PX 0.18963 -0.49477 0.55148 -0.70241 -0.33249 48 3PY -0.08939 0.28565 -0.70241 -0.25960 0.19197 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 1.56699 -1.18979 -0.25143 0.42339 0.53118 51 4YY 1.52802 -0.68558 -0.55884 0.04443 0.47252 52 4ZZ 1.14037 -0.63585 -0.23509 0.13573 0.14143 53 4XY -0.12171 0.50421 0.01385 0.17748 -0.05866 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.32999 0.43357 0.02239 -0.01292 -0.10167 57 2S -0.00956 -0.17183 0.35880 -0.20715 -0.14987 58 3PX -0.30384 0.39282 0.09077 0.02661 -0.12907 59 3PY 0.15650 -0.22679 0.02661 0.12150 0.07452 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.16790 0.00000 -0.41387 -0.23297 62 2S 0.00000 0.10086 0.00000 0.49170 0.45155 63 2PX 0.14666 0.00000 0.03199 0.00000 0.00000 64 2PY 0.00000 0.10633 0.00000 -0.09613 -0.18470 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 2.07683 0.00000 3.47538 1.60308 67 3PX 0.70885 0.00000 -0.27482 0.00000 0.00000 68 3PY 0.00000 -0.50589 0.00000 -0.62976 -0.35277 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.67249 0.00000 -1.32963 -0.73957 71 4YY 0.00000 0.00608 0.00000 -1.74656 -1.40091 72 4ZZ 0.00000 -0.59827 0.00000 -1.23293 -0.54753 73 4XY -0.09939 0.00000 0.00728 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.20244 0.00000 0.51238 0.59211 77 2S 0.00000 -0.15151 0.00000 0.03262 -0.05672 78 3PX -0.20259 0.00000 0.03334 0.00000 0.00000 79 3PY 0.00000 0.25288 0.00000 -0.55941 -0.54543 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.11046 -0.16790 -0.35842 0.20693 -0.23297 82 2S 0.13401 0.10086 0.42583 -0.24585 0.45155 83 2PX 0.13273 0.09208 -0.06410 0.05548 -0.15996 84 2PY 0.00804 -0.05316 0.05548 -0.00004 0.09235 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 1.21210 2.07683 3.00976 -1.73769 1.60308 87 3PX -0.00644 -0.43811 -0.54102 0.15369 -0.30550 88 3PY 0.41297 0.25294 0.15369 -0.36355 0.17638 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.08232 -0.16356 -1.41957 0.82589 -1.23558 91 4YY -0.13472 -0.50285 -1.24449 0.71220 -0.90490 92 4ZZ -0.48381 -0.59827 -1.06775 0.61646 -0.54753 93 4XY -0.15179 -0.33929 0.18236 -0.10108 0.33067 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.20071 -0.20244 0.44374 -0.25619 0.59211 97 2S -0.15596 -0.15151 0.02825 -0.01631 -0.05672 98 3PX 0.18416 0.21900 -0.41122 0.25667 -0.47235 99 3PY -0.22329 -0.12644 0.25667 -0.11485 0.27271 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.11046 -0.16790 0.35842 0.20693 -0.23297 102 2S -0.13401 0.10086 -0.42583 -0.24585 0.45155 103 2PX 0.13273 -0.09208 -0.06410 -0.05548 0.15996 104 2PY -0.00804 -0.05316 -0.05548 -0.00004 0.09235 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -1.21210 2.07683 -3.00976 -1.73769 1.60308 107 3PX -0.00644 0.43811 -0.54102 -0.15369 0.30550 108 3PY -0.41297 0.25294 -0.15369 -0.36355 0.17638 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.08232 -0.16356 1.41957 0.82589 -1.23558 111 4YY 0.13472 -0.50285 1.24449 0.71220 -0.90490 112 4ZZ 0.48381 -0.59827 1.06775 0.61646 -0.54753 113 4XY -0.15179 0.33929 0.18236 0.10108 -0.33067 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.20071 -0.20244 -0.44374 -0.25619 0.59211 117 2S 0.15596 -0.15151 -0.02825 -0.01631 -0.05672 118 3PX 0.18416 -0.21900 -0.41122 -0.25667 0.47235 119 3PY 0.22329 -0.12644 -0.25667 -0.11485 0.27271 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04689 2 2S -0.01024 0.20677 3 2PX -0.01006 0.00132 0.31595 4 2PY -0.00581 0.00076 0.00949 0.30499 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 6 3S -0.08815 0.10874 0.04037 0.02331 0.00000 7 3PX -0.02854 0.04367 0.04562 -0.00811 0.00000 8 3PY -0.01648 0.02521 -0.00811 0.05498 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 10 4XX -0.02058 0.00331 -0.00608 0.02370 0.00000 11 4YY -0.02053 0.00475 0.00274 -0.02563 0.00000 12 4ZZ -0.01325 -0.01271 0.00463 0.00267 0.00000 13 4XY -0.00005 -0.00145 0.02261 -0.00509 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00708 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00409 16 2 H 1S -0.07013 0.10329 0.19277 0.11129 0.00000 17 2S -0.04156 0.06311 0.22993 0.13275 0.00000 18 3PX 0.00327 -0.00547 -0.00528 -0.00445 0.00000 19 3PY 0.00189 -0.00316 -0.00445 -0.00014 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 21 3 B 1S -0.00307 0.00814 -0.00194 -0.01606 0.00000 22 2S 0.00814 -0.01728 0.00377 0.03574 0.00000 23 2PX 0.01294 -0.02907 0.00628 0.05142 0.00000 24 2PY 0.00971 -0.02113 -0.00427 0.03350 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 26 3S 0.00063 0.00244 0.01303 0.02418 0.00000 27 3PX 0.00256 -0.00781 0.00039 0.04168 0.00000 28 3PY 0.00282 0.01118 0.00255 -0.02519 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 30 4XX 0.00238 -0.00479 0.00021 0.00851 0.00000 31 4YY -0.00215 0.00607 -0.00208 -0.01346 0.00000 32 4ZZ -0.00038 0.00113 0.00054 -0.00151 0.00000 33 4XY -0.00052 0.00133 -0.00292 -0.00521 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00874 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00337 36 4 H 1S -0.00667 0.01332 0.00246 -0.02669 0.00000 37 2S -0.00990 0.02983 0.00019 -0.07250 0.00000 38 3PX 0.00015 -0.00010 0.00028 -0.00015 0.00000 39 3PY 0.00001 -0.00027 0.00049 0.00057 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 41 5 B 1S -0.00307 0.00814 -0.01488 0.00635 0.00000 42 2S 0.00814 -0.01728 0.03284 -0.01461 0.00000 43 2PX 0.01488 -0.03284 0.04712 -0.02784 0.00000 44 2PY 0.00635 -0.01461 0.02784 -0.00733 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 46 3S 0.00063 0.00244 0.02746 -0.00080 0.00000 47 3PX 0.00372 0.00578 0.00036 0.00256 0.00000 48 3PY 0.00081 -0.01236 0.04170 -0.02516 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 50 4XX -0.00141 0.00435 -0.01213 0.00274 0.00000 51 4YY 0.00164 -0.00307 0.00691 -0.00188 0.00000 52 4ZZ -0.00038 0.00113 -0.00103 0.00123 0.00000 53 4XY 0.00201 -0.00477 0.00710 -0.00446 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00589 56 6 H 1S -0.00667 0.01332 -0.02189 0.01548 0.00000 57 2S -0.00990 0.02983 -0.06269 0.03641 0.00000 58 3PX 0.00008 -0.00028 0.00065 0.00028 0.00000 59 3PY 0.00012 0.00005 -0.00036 0.00020 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 7 N 1S 0.01774 -0.02449 0.05604 -0.02821 0.00000 62 2S -0.03363 0.04709 -0.12063 0.06078 0.00000 63 2PX -0.07807 0.14105 -0.23874 0.14478 0.00000 64 2PY 0.04177 -0.07093 0.13019 -0.05182 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 66 3S -0.04314 0.04675 -0.13000 0.04505 0.00000 67 3PX -0.04015 0.06391 -0.09777 0.04777 0.00000 68 3PY 0.02887 -0.03710 0.04808 -0.02856 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 70 4XX -0.00209 0.00379 0.00369 0.00508 0.00000 71 4YY 0.00176 -0.00323 0.00202 -0.00782 0.00000 72 4ZZ 0.00196 -0.00153 0.00210 -0.00048 0.00000 73 4XY 0.00129 -0.00321 0.00429 0.00298 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00225 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 76 8 H 1S 0.01391 -0.02702 0.03340 -0.02451 0.00000 77 2S 0.01362 -0.02178 0.04207 -0.03255 0.00000 78 3PX -0.00154 0.00418 -0.00698 0.00577 0.00000 79 3PY 0.00004 -0.00036 0.00150 -0.00248 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 81 9 N 1S 0.01774 -0.02449 0.00359 0.06264 0.00000 82 2S -0.03363 0.04709 -0.00768 -0.13486 0.00000 83 2PX -0.00286 0.00909 0.02051 -0.01949 0.00000 84 2PY -0.08849 0.15762 -0.00490 -0.31107 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 86 3S -0.04314 0.04675 -0.02598 -0.13511 0.00000 87 3PX 0.00493 -0.00018 -0.00436 -0.00585 0.00000 88 3PY -0.04920 0.07390 -0.00616 -0.12198 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 90 4XX 0.00176 -0.00389 0.00079 0.00607 0.00000 91 4YY -0.00210 0.00444 -0.00030 0.00023 0.00000 92 4ZZ 0.00196 -0.00153 0.00063 0.00206 0.00000 93 4XY -0.00128 0.00190 0.00837 -0.00139 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00030 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 96 10 H 1S 0.01391 -0.02702 -0.00453 0.04118 0.00000 97 2S 0.01362 -0.02178 -0.00715 0.05271 0.00000 98 3PX -0.00073 0.00178 -0.00046 -0.00226 0.00000 99 3PY -0.00135 0.00380 0.00200 -0.00900 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 101 11 N 1S -0.00266 0.00622 -0.00568 -0.00328 0.00000 102 2S 0.00632 -0.01020 0.01092 0.00631 0.00000 103 2PX 0.00632 -0.00997 0.00637 0.01689 0.00000 104 2PY 0.00365 -0.00575 0.01689 -0.01314 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07078 106 3S 0.00987 -0.04042 0.03768 0.02176 0.00000 107 3PX 0.00279 -0.01088 -0.00292 0.01999 0.00000 108 3PY 0.00161 -0.00628 0.01999 -0.02600 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06696 110 4XX 0.00049 0.00045 -0.00158 0.00098 0.00000 111 4YY -0.00001 0.00161 -0.00088 -0.00240 0.00000 112 4ZZ 0.00018 0.00098 -0.00002 -0.00001 0.00000 113 4XY 0.00050 -0.00116 0.00149 -0.00040 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 116 12 H 1S -0.00222 0.00161 -0.00373 -0.00216 0.00000 117 2S -0.00216 0.00189 -0.00379 -0.00219 0.00000 118 3PX -0.00017 0.00012 -0.00020 -0.00016 0.00000 119 3PY -0.00010 0.00007 -0.00016 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 6 7 8 9 10 6 3S 0.07624 7 3PX 0.02570 0.02303 8 3PY 0.01484 0.00213 0.02057 9 3PZ 0.00000 0.00000 0.00000 0.03347 10 4XX 0.00383 -0.00134 0.00252 0.00000 0.00351 11 4YY 0.00022 0.00246 -0.00187 0.00000 -0.00263 12 4ZZ -0.00488 -0.00195 -0.00113 0.00000 0.00000 13 4XY 0.00361 0.00000 -0.00219 0.00000 -0.00046 14 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 16 2 H 1S 0.08996 0.04216 0.02434 0.00000 0.00849 17 2S 0.07576 0.03122 0.01802 0.00000 0.01105 18 3PX -0.00381 -0.00195 -0.00133 0.00000 -0.00033 19 3PY -0.00220 -0.00133 -0.00041 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 21 3 B 1S 0.00063 -0.00116 -0.00363 0.00000 -0.00063 22 2S 0.00244 -0.01359 0.00117 0.00000 0.00236 23 2PX -0.01442 -0.03794 0.01955 0.00000 0.00386 24 2PY -0.02338 -0.01958 0.01314 0.00000 0.00144 25 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 26 3S 0.01412 -0.00149 0.00005 0.00000 0.00178 27 3PX -0.00079 -0.00811 0.01025 0.00000 0.00300 28 3PY 0.00126 0.00372 -0.00005 0.00000 -0.00234 29 3PZ 0.00000 0.00000 0.00000 0.00404 0.00000 30 4XX -0.00365 -0.00194 0.00163 0.00000 0.00041 31 4YY 0.00340 0.00154 -0.00181 0.00000 -0.00072 32 4ZZ 0.00050 0.00117 -0.00019 0.00000 -0.00011 33 4XY -0.00019 -0.00381 0.00064 0.00000 -0.00039 34 4XZ 0.00000 0.00000 0.00000 0.00502 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 36 4 H 1S 0.02015 0.00831 -0.01037 0.00000 -0.00130 37 2S 0.02592 0.01599 -0.01536 0.00000 -0.00466 38 3PX -0.00008 -0.00025 0.00003 0.00000 0.00000 39 3PY 0.00048 0.00008 -0.00021 0.00000 0.00002 40 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 41 5 B 1S 0.00063 -0.00372 0.00081 0.00000 -0.00141 42 2S 0.00244 -0.00578 -0.01236 0.00000 0.00435 43 2PX -0.02746 0.00036 -0.04170 0.00000 0.01213 44 2PY -0.00080 -0.00256 -0.02516 0.00000 0.00274 45 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 46 3S 0.01412 -0.00070 -0.00131 0.00000 0.00149 47 3PX 0.00070 0.00398 -0.00327 0.00000 0.00150 48 3PY -0.00131 0.00327 -0.01215 0.00000 -0.00165 49 3PZ 0.00000 0.00000 0.00000 0.00404 0.00000 50 4XX 0.00149 -0.00150 -0.00165 0.00000 0.00174 51 4YY -0.00174 0.00114 0.00140 0.00000 -0.00101 52 4ZZ 0.00050 0.00042 0.00111 0.00000 -0.00044 53 4XY -0.00362 -0.00005 -0.00418 0.00000 0.00054 54 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00350 0.00000 56 6 H 1S 0.02015 -0.00483 0.01238 0.00000 -0.00235 57 2S 0.02592 -0.00531 0.02153 0.00000 -0.00173 58 3PX 0.00038 -0.00017 0.00003 0.00000 -0.00003 59 3PY -0.00031 -0.00002 -0.00029 0.00000 0.00016 60 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 7 N 1S 0.00421 -0.00225 0.00132 0.00000 -0.00816 62 2S -0.01332 0.00398 -0.00389 0.00000 0.01798 63 2PX 0.05760 0.00076 0.08171 0.00000 0.00469 64 2PY -0.05244 0.02556 0.00577 0.00000 -0.02542 65 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 66 3S -0.01799 0.00651 -0.00645 0.00000 0.01720 67 3PX 0.02539 0.00513 0.03114 0.00000 0.00107 68 3PY -0.02806 0.00841 0.00051 0.00000 -0.01141 69 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 70 4XX 0.00406 0.00032 0.00110 0.00000 0.00054 71 4YY -0.00280 0.00036 -0.00062 0.00000 -0.00129 72 4ZZ 0.00057 -0.00067 0.00004 0.00000 -0.00024 73 4XY -0.00105 -0.00025 -0.00020 0.00000 0.00030 74 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 76 8 H 1S -0.03793 0.01662 0.00041 0.00000 -0.01030 77 2S -0.02010 0.01075 0.00039 0.00000 -0.01008 78 3PX 0.00176 -0.00002 0.00278 0.00000 0.00023 79 3PY 0.00172 -0.00086 -0.00013 0.00000 -0.00021 80 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 81 9 N 1S 0.00421 0.00002 -0.00261 0.00000 0.00587 82 2S -0.01332 -0.00138 0.00539 0.00000 -0.01257 83 2PX -0.01662 0.05097 -0.00343 0.00000 -0.00334 84 2PY 0.07610 0.05272 -0.04443 0.00000 -0.02170 85 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 86 3S -0.01799 -0.00233 0.00886 0.00000 -0.01439 87 3PX -0.01161 0.01879 0.00053 0.00000 -0.00129 88 3PY 0.03602 0.02325 -0.01315 0.00000 -0.00917 89 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 90 4XX -0.00188 -0.00022 0.00031 0.00000 0.00046 91 4YY 0.00314 0.00097 0.00003 0.00000 0.00030 92 4ZZ 0.00057 -0.00030 -0.00060 0.00000 0.00021 93 4XY 0.00291 0.00059 -0.00050 0.00000 -0.00016 94 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 96 10 H 1S -0.03793 0.00867 0.01419 0.00000 0.00119 97 2S -0.02010 0.00571 0.00912 0.00000 0.00349 98 3PX 0.00237 0.00073 -0.00130 0.00000 -0.00002 99 3PY 0.00066 0.00235 -0.00088 0.00000 -0.00079 100 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 101 11 N 1S 0.00056 -0.00134 -0.00078 0.00000 0.00009 102 2S -0.00029 0.00363 0.00210 0.00000 -0.00037 103 2PX -0.00940 0.01643 -0.00190 0.00000 0.00086 104 2PY -0.00543 -0.00190 0.01862 0.00000 -0.00178 105 2PZ 0.00000 0.00000 0.00000 -0.04495 0.00000 106 3S -0.01693 0.00202 0.00116 0.00000 -0.00026 107 3PX -0.00683 0.00447 0.00237 0.00000 0.00083 108 3PY -0.00394 0.00237 0.00174 0.00000 -0.00247 109 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 110 4XX -0.00004 -0.00114 0.00034 0.00000 0.00008 111 4YY 0.00106 0.00049 -0.00072 0.00000 0.00007 112 4ZZ 0.00020 0.00042 0.00024 0.00000 -0.00005 113 4XY -0.00110 -0.00048 -0.00095 0.00000 0.00030 114 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 116 12 H 1S 0.00520 -0.00896 -0.00517 0.00000 0.00079 117 2S 0.00413 -0.00817 -0.00472 0.00000 0.00115 118 3PX 0.00047 0.00018 -0.00049 0.00000 -0.00002 119 3PY 0.00027 -0.00049 0.00074 0.00000 -0.00010 120 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 11 12 13 14 15 11 4YY 0.00350 12 4ZZ -0.00041 0.00100 13 4XY 0.00047 0.00041 0.00347 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00145 16 2 H 1S -0.00505 -0.00228 0.01354 0.00000 0.00000 17 2S -0.00866 0.00059 0.01971 0.00000 0.00000 18 3PX 0.00014 0.00021 -0.00017 0.00000 0.00000 19 3PY -0.00018 0.00012 -0.00027 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 21 3 B 1S 0.00086 -0.00038 -0.00253 0.00000 0.00000 22 2S -0.00108 0.00113 0.00610 0.00000 0.00000 23 2PX -0.00050 0.00158 0.01046 0.00000 0.00000 24 2PY 0.00266 0.00028 0.00905 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00145 -0.00926 26 3S -0.00203 0.00050 0.00343 0.00000 0.00000 27 3PX -0.00304 0.00075 0.00113 0.00000 0.00000 28 3PY 0.00277 -0.00091 0.00084 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00105 -0.00519 30 4XX -0.00017 0.00020 0.00014 0.00000 0.00000 31 4YY 0.00092 -0.00044 0.00018 0.00000 0.00000 32 4ZZ -0.00013 -0.00002 -0.00043 0.00000 0.00000 33 4XY 0.00109 -0.00022 0.00124 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00098 35 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00061 36 4 H 1S -0.00035 -0.00027 -0.00235 0.00000 0.00000 37 2S 0.00290 -0.00148 -0.00366 0.00000 0.00000 38 3PX 0.00005 0.00000 0.00012 0.00000 0.00000 39 3PY -0.00009 0.00004 -0.00006 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00017 41 5 B 1S 0.00164 -0.00038 -0.00201 0.00000 0.00000 42 2S -0.00307 0.00113 0.00477 0.00000 0.00000 43 2PX -0.00691 0.00103 0.00710 0.00000 0.00000 44 2PY -0.00188 0.00123 0.00446 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00729 0.00589 46 3S -0.00174 0.00050 0.00362 0.00000 0.00000 47 3PX -0.00114 -0.00042 -0.00005 0.00000 0.00000 48 3PY 0.00140 0.00111 0.00418 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.00397 0.00350 50 4XX -0.00101 -0.00044 -0.00054 0.00000 0.00000 51 4YY 0.00072 0.00020 0.00018 0.00000 0.00000 52 4ZZ 0.00020 -0.00002 -0.00021 0.00000 0.00000 53 4XY -0.00018 0.00021 0.00048 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00092 0.00043 55 4YZ 0.00000 0.00000 0.00000 -0.00043 0.00034 56 6 H 1S 0.00071 -0.00027 -0.00165 0.00000 0.00000 57 2S -0.00003 -0.00148 -0.00561 0.00000 0.00000 58 3PX -0.00001 0.00004 0.00004 0.00000 0.00000 59 3PY -0.00009 -0.00002 0.00002 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00012 61 7 N 1S 0.00302 0.00299 0.00753 0.00000 0.00000 62 2S -0.00640 -0.00618 -0.01635 0.00000 0.00000 63 2PX -0.00248 -0.00956 -0.02636 0.00000 0.00000 64 2PY 0.01885 0.00482 0.00023 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.02278 0.01368 66 3S -0.00559 -0.00641 -0.01932 0.00000 0.00000 67 3PX -0.00001 -0.00432 -0.01179 0.00000 0.00000 68 3PY 0.00837 0.00222 0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.01703 0.01135 70 4XX -0.00047 -0.00008 0.00058 0.00000 0.00000 71 4YY 0.00107 0.00014 0.00008 0.00000 0.00000 72 4ZZ -0.00012 0.00019 0.00048 0.00000 0.00000 73 4XY -0.00042 0.00026 0.00032 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00025 75 4YZ 0.00000 0.00000 0.00000 0.00014 0.00008 76 8 H 1S 0.01037 0.00065 -0.00535 0.00000 0.00000 77 2S 0.00830 0.00123 -0.00029 0.00000 0.00000 78 3PX -0.00019 -0.00028 -0.00080 0.00000 0.00000 79 3PY -0.00011 0.00014 0.00068 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00072 0.00044 81 9 N 1S -0.01101 0.00299 -0.00182 0.00000 0.00000 82 2S 0.02415 -0.00618 0.00401 0.00000 0.00000 83 2PX -0.00125 -0.00060 -0.02387 0.00000 0.00000 84 2PY 0.02690 -0.01069 0.00270 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00046 -0.02657 86 3S 0.02599 -0.00641 0.00173 0.00000 0.00000 87 3PX -0.00082 -0.00023 -0.01122 0.00000 0.00000 88 3PY 0.01160 -0.00485 0.00029 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00131 -0.02042 90 4XX -0.00070 0.00028 -0.00027 0.00000 0.00000 91 4YY -0.00021 -0.00022 -0.00009 0.00000 0.00000 92 4ZZ -0.00057 0.00019 0.00018 0.00000 0.00000 93 4XY 0.00024 0.00002 0.00123 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 0.00014 95 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00007 96 10 H 1S -0.00112 0.00065 -0.01301 0.00000 0.00000 97 2S -0.00527 0.00123 -0.00933 0.00000 0.00000 98 3PX -0.00024 -0.00002 0.00016 0.00000 0.00000 99 3PY 0.00098 -0.00031 -0.00031 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00085 101 11 N 1S -0.00010 -0.00012 0.00019 0.00000 0.00000 102 2S 0.00036 0.00010 -0.00074 0.00000 0.00000 103 2PX -0.00145 0.00063 -0.00032 0.00000 0.00000 104 2PY 0.00144 0.00037 0.00133 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 106 3S -0.00053 0.00216 0.00027 0.00000 0.00000 107 3PX -0.00152 0.00072 -0.00105 0.00000 0.00000 108 3PY 0.00206 0.00042 0.00136 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00086 0.00049 110 4XX 0.00010 -0.00006 0.00027 0.00000 0.00000 111 4YY -0.00006 -0.00010 -0.00016 0.00000 0.00000 112 4ZZ 0.00002 -0.00004 -0.00007 0.00000 0.00000 113 4XY -0.00014 0.00004 0.00024 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 115 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00029 116 12 H 1S 0.00014 -0.00036 0.00065 0.00000 0.00000 117 2S -0.00036 -0.00017 0.00151 0.00000 0.00000 118 3PX 0.00000 -0.00002 -0.00012 0.00000 0.00000 119 3PY 0.00009 -0.00001 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.21117 17 2S 0.22739 0.26853 18 3PX -0.00737 -0.00703 0.00030 19 3PY -0.00425 -0.00406 0.00016 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 B 1S -0.00667 -0.00990 0.00007 -0.00013 0.00000 22 2S 0.01332 0.02983 0.00019 0.00022 0.00000 23 2PX 0.02435 0.06288 0.00035 -0.00010 0.00000 24 2PY 0.01122 0.03608 0.00053 0.00050 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 26 3S 0.02015 0.02592 -0.00046 -0.00018 0.00000 27 3PX 0.01314 0.02130 -0.00026 0.00002 0.00000 28 3PY -0.00201 -0.00617 0.00007 -0.00019 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 30 4XX 0.00118 0.00375 -0.00001 0.00006 0.00000 31 4YY -0.00282 -0.00551 0.00009 -0.00006 0.00000 32 4ZZ -0.00027 -0.00148 -0.00004 -0.00002 0.00000 33 4XY -0.00070 0.00195 0.00012 -0.00003 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 36 4 H 1S -0.00564 -0.01761 -0.00007 -0.00032 0.00000 37 2S -0.01761 -0.04100 0.00016 -0.00057 0.00000 38 3PX 0.00024 0.00057 0.00000 -0.00001 0.00000 39 3PY 0.00022 0.00014 -0.00001 -0.00001 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S -0.00667 -0.00990 -0.00008 0.00012 0.00000 42 2S 0.01332 0.02983 0.00028 0.00005 0.00000 43 2PX 0.02189 0.06269 0.00065 0.00036 0.00000 44 2PY 0.01548 0.03641 -0.00028 0.00020 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 3S 0.02015 0.02592 -0.00038 -0.00031 0.00000 47 3PX 0.00483 0.00531 -0.00017 0.00002 0.00000 48 3PY 0.01238 0.02153 -0.00003 -0.00029 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 4XX -0.00235 -0.00173 0.00003 0.00016 0.00000 51 4YY 0.00071 -0.00003 0.00001 -0.00009 0.00000 52 4ZZ -0.00027 -0.00148 -0.00004 -0.00002 0.00000 53 4XY 0.00165 0.00561 0.00004 -0.00002 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 56 6 H 1S -0.00564 -0.01761 -0.00031 0.00010 0.00000 57 2S -0.01761 -0.04100 -0.00041 0.00042 0.00000 58 3PX 0.00031 0.00041 -0.00001 0.00000 0.00000 59 3PY 0.00010 0.00042 0.00000 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00876 0.01323 0.00049 -0.00048 0.00000 62 2S -0.02134 -0.02946 -0.00079 0.00111 0.00000 63 2PX -0.04277 -0.12295 -0.00207 0.00059 0.00000 64 2PY -0.00297 -0.01476 -0.00010 -0.00153 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 66 3S -0.03497 -0.04889 -0.00055 0.00120 0.00000 67 3PX -0.01998 -0.05758 -0.00091 0.00018 0.00000 68 3PY -0.01129 -0.01571 0.00039 -0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 70 4XX 0.00645 0.00722 -0.00021 -0.00009 0.00000 71 4YY -0.00396 -0.00482 0.00016 -0.00001 0.00000 72 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 73 4XY 0.00222 0.00390 -0.00002 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 8 H 1S -0.01649 -0.02800 -0.00004 -0.00049 0.00000 77 2S -0.00715 -0.01419 0.00013 -0.00056 0.00000 78 3PX -0.00074 -0.00303 -0.00008 0.00001 0.00000 79 3PY 0.00028 0.00078 0.00006 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 N 1S 0.00876 0.01323 -0.00017 0.00066 0.00000 82 2S -0.02134 -0.02946 0.00057 -0.00124 0.00000 83 2PX -0.02396 -0.07426 -0.00145 -0.00046 0.00000 84 2PY -0.03556 -0.09909 0.00024 -0.00215 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 86 3S -0.03497 -0.04889 0.00076 -0.00108 0.00000 87 3PX -0.01976 -0.04239 -0.00031 0.00004 0.00000 88 3PY -0.01166 -0.04201 -0.00017 -0.00104 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 90 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 91 4YY 0.00219 0.00129 -0.00011 -0.00006 0.00000 92 4ZZ 0.00040 0.00102 0.00002 0.00004 0.00000 93 4XY 0.00631 0.00797 -0.00014 -0.00015 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 96 10 H 1S -0.01649 -0.02800 -0.00044 0.00022 0.00000 97 2S -0.00715 -0.01419 -0.00042 0.00039 0.00000 98 3PX -0.00013 -0.00083 0.00001 0.00001 0.00000 99 3PY -0.00078 -0.00301 -0.00004 -0.00010 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 N 1S 0.00004 0.00098 -0.00008 -0.00005 0.00000 102 2S 0.00001 -0.00326 0.00012 0.00007 0.00000 103 2PX -0.00059 -0.00916 0.00013 0.00053 0.00000 104 2PY -0.00034 -0.00529 0.00053 -0.00048 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 106 3S 0.00586 0.01239 0.00020 0.00011 0.00000 107 3PX -0.00343 -0.00708 0.00013 0.00037 0.00000 108 3PY -0.00198 -0.00409 0.00037 -0.00030 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 110 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 111 4YY -0.00061 -0.00131 0.00000 0.00000 0.00000 112 4ZZ 0.00030 -0.00014 -0.00003 -0.00002 0.00000 113 4XY 0.00088 0.00251 0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00258 0.01148 -0.00012 -0.00007 0.00000 117 2S 0.00326 0.01221 -0.00004 -0.00002 0.00000 118 3PX -0.00022 -0.00040 -0.00001 0.00001 0.00000 119 3PY -0.00013 -0.00023 0.00001 -0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 22 23 24 25 21 3 B 1S 2.04689 22 2S -0.01024 0.20677 23 2PX 0.00000 0.00000 0.29951 24 2PY 0.01162 -0.00153 0.00000 0.32142 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 26 3S -0.08815 0.10874 0.00000 -0.04662 0.00000 27 3PX 0.00000 0.00000 0.05967 0.00000 0.00000 28 3PY 0.03295 -0.05042 0.00000 0.04093 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 30 4XX -0.02050 0.00548 0.00000 0.01896 0.00000 31 4YY -0.02061 0.00258 0.00000 -0.01510 0.00000 32 4ZZ -0.01325 -0.01271 0.00000 -0.00534 0.00000 33 4XY 0.00000 0.00000 0.03142 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00817 36 4 H 1S -0.07013 0.10329 0.00000 -0.22259 0.00000 37 2S -0.04156 0.06311 0.00000 -0.26550 0.00000 38 3PX 0.00000 0.00000 0.00243 0.00000 0.00000 39 3PY -0.00377 0.00632 0.00000 -0.00785 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 41 5 B 1S -0.00307 0.00814 -0.01294 0.00971 0.00000 42 2S 0.00814 -0.01728 0.02907 -0.02113 0.00000 43 2PX 0.00194 -0.00377 0.00628 0.00427 0.00000 44 2PY -0.01606 0.03574 -0.05142 0.03350 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 46 3S 0.00063 0.00244 0.01442 -0.02338 0.00000 47 3PX 0.00116 0.01359 -0.03794 0.01958 0.00000 48 3PY -0.00363 0.00117 -0.01955 0.01314 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00932 50 4XX -0.00063 0.00236 -0.00386 0.00144 0.00000 51 4YY 0.00086 -0.00108 0.00050 0.00266 0.00000 52 4ZZ -0.00038 0.00113 -0.00158 0.00028 0.00000 53 4XY 0.00253 -0.00610 0.01046 -0.00905 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00145 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00926 56 6 H 1S -0.00667 0.01332 -0.02435 0.01122 0.00000 57 2S -0.00990 0.02983 -0.06288 0.03608 0.00000 58 3PX -0.00007 -0.00019 0.00035 -0.00053 0.00000 59 3PY -0.00013 0.00022 0.00010 0.00050 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 7 N 1S -0.00266 0.00622 0.00000 0.00656 0.00000 62 2S 0.00632 -0.01020 0.00000 -0.01261 0.00000 63 2PX 0.00000 0.00000 -0.02289 0.00000 0.00000 64 2PY -0.00730 0.01151 0.00000 0.01612 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07078 66 3S 0.00987 -0.04042 0.00000 -0.04351 0.00000 67 3PX 0.00000 0.00000 -0.03754 0.00000 0.00000 68 3PY -0.00322 0.01256 0.00000 0.00862 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06696 70 4XX -0.00026 0.00219 0.00000 0.00251 0.00000 71 4YY 0.00074 -0.00013 0.00000 0.00033 0.00000 72 4ZZ 0.00018 0.00098 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00219 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00159 76 8 H 1S -0.00222 0.00161 0.00000 0.00431 0.00000 77 2S -0.00216 0.00189 0.00000 0.00438 0.00000 78 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 79 3PY 0.00020 -0.00014 0.00000 -0.00029 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 81 9 N 1S 0.01774 -0.02449 -0.05245 -0.03443 0.00000 82 2S -0.03363 0.04709 0.11295 0.07408 0.00000 83 2PX 0.07521 -0.13195 -0.21761 -0.14238 0.00000 84 2PY 0.04672 -0.08668 -0.15697 -0.07295 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 86 3S -0.04314 0.04675 0.10402 0.09005 0.00000 87 3PX 0.04508 -0.06408 -0.08737 -0.05409 0.00000 88 3PY 0.02033 -0.03679 -0.05378 -0.03896 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 90 4XX -0.00017 0.00093 -0.00552 0.00409 0.00000 91 4YY -0.00017 -0.00038 0.00030 -0.00767 0.00000 92 4ZZ 0.00196 -0.00153 -0.00147 -0.00158 0.00000 93 4XY -0.00257 0.00512 0.00495 -0.00134 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00255 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 96 10 H 1S 0.01391 -0.02702 -0.03793 -0.01667 0.00000 97 2S 0.01362 -0.02178 -0.04922 -0.02016 0.00000 98 3PX 0.00080 -0.00240 -0.00675 -0.00163 0.00000 99 3PY 0.00131 -0.00344 -0.00590 -0.00271 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 101 11 N 1S 0.01774 -0.02449 0.05245 -0.03443 0.00000 102 2S -0.03363 0.04709 -0.11295 0.07408 0.00000 103 2PX -0.07521 0.13195 -0.21761 0.14238 0.00000 104 2PY 0.04672 -0.08668 0.15697 -0.07295 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 106 3S -0.04314 0.04675 -0.10402 0.09005 0.00000 107 3PX -0.04508 0.06408 -0.08737 0.05409 0.00000 108 3PY 0.02033 -0.03679 0.05378 -0.03896 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 110 4XX -0.00017 0.00093 0.00552 0.00409 0.00000 111 4YY -0.00017 -0.00038 -0.00030 -0.00767 0.00000 112 4ZZ 0.00196 -0.00153 0.00147 -0.00158 0.00000 113 4XY 0.00257 -0.00512 0.00495 0.00134 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00255 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 116 12 H 1S 0.01391 -0.02702 0.03793 -0.01667 0.00000 117 2S 0.01362 -0.02178 0.04922 -0.02016 0.00000 118 3PX -0.00080 0.00240 -0.00675 0.00163 0.00000 119 3PY 0.00131 -0.00344 0.00590 -0.00271 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 26 27 28 29 30 26 3S 0.07624 27 3PX 0.00000 0.01934 28 3PY -0.02967 0.00000 0.02426 29 3PZ 0.00000 0.00000 0.00000 0.03347 30 4XX -0.00159 0.00000 -0.00174 0.00000 0.00280 31 4YY 0.00564 0.00000 0.00044 0.00000 -0.00194 32 4ZZ -0.00488 0.00000 0.00226 0.00000 -0.00062 33 4XY 0.00000 0.00380 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00444 0.00000 36 4 H 1S 0.08996 0.00000 -0.04868 0.00000 -0.01182 37 2S 0.07576 0.00000 -0.03605 0.00000 -0.01852 38 3PX 0.00000 0.00035 0.00000 0.00000 0.00000 39 3PY 0.00440 0.00000 -0.00272 0.00000 -0.00018 40 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 41 5 B 1S 0.00063 -0.00256 0.00282 0.00000 0.00238 42 2S 0.00244 0.00781 0.01118 0.00000 -0.00479 43 2PX -0.01303 0.00039 -0.00255 0.00000 -0.00021 44 2PY 0.02418 -0.04168 -0.02519 0.00000 0.00851 45 2PZ 0.00000 0.00000 0.00000 0.00932 0.00000 46 3S 0.01412 0.00079 0.00126 0.00000 -0.00365 47 3PX 0.00149 -0.00811 -0.00372 0.00000 0.00194 48 3PY 0.00005 -0.01025 -0.00005 0.00000 0.00163 49 3PZ 0.00000 0.00000 0.00000 0.00404 0.00000 50 4XX 0.00178 -0.00300 -0.00234 0.00000 0.00041 51 4YY -0.00203 0.00304 0.00277 0.00000 -0.00017 52 4ZZ 0.00050 -0.00075 -0.00091 0.00000 0.00020 53 4XY -0.00343 0.00113 -0.00084 0.00000 -0.00014 54 4XZ 0.00000 0.00000 0.00000 -0.00105 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00519 0.00000 56 6 H 1S 0.02015 -0.01314 -0.00201 0.00000 0.00118 57 2S 0.02592 -0.02130 -0.00617 0.00000 0.00375 58 3PX 0.00046 -0.00026 -0.00007 0.00000 0.00001 59 3PY -0.00018 -0.00002 -0.00019 0.00000 0.00006 60 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 61 7 N 1S 0.00056 0.00000 0.00155 0.00000 -0.00020 62 2S -0.00029 0.00000 -0.00419 0.00000 0.00073 63 2PX 0.00000 0.01972 0.00000 0.00000 0.00000 64 2PY 0.01085 0.00000 0.01534 0.00000 0.00073 65 2PZ 0.00000 0.00000 0.00000 -0.04495 0.00000 66 3S -0.01693 0.00000 -0.00233 0.00000 -0.00067 67 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 68 3PY 0.00789 0.00000 0.00584 0.00000 0.00017 69 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 70 4XX 0.00161 0.00000 -0.00051 0.00000 0.00020 71 4YY -0.00058 0.00000 0.00126 0.00000 -0.00021 72 4ZZ 0.00020 0.00000 -0.00049 0.00000 0.00006 73 4XY 0.00000 0.00116 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00083 0.00000 76 8 H 1S 0.00520 0.00000 0.01035 0.00000 -0.00018 77 2S 0.00413 0.00000 0.00944 0.00000 -0.00111 78 3PX 0.00000 0.00102 0.00000 0.00000 0.00000 79 3PY -0.00055 0.00000 -0.00011 0.00000 -0.00010 80 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 81 9 N 1S 0.00421 0.00227 0.00129 0.00000 -0.00543 82 2S -0.01332 -0.00536 -0.00150 0.00000 0.01196 83 2PX -0.07422 -0.04193 -0.00092 0.00000 -0.00295 84 2PY -0.02366 -0.05706 0.04846 0.00000 -0.02033 85 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 86 3S -0.01799 -0.00884 -0.00241 0.00000 0.01460 87 3PX -0.03699 -0.01546 0.00347 0.00000 -0.00162 88 3PY -0.00796 -0.01925 0.02110 0.00000 -0.00957 89 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 90 4XX -0.00030 -0.00030 -0.00044 0.00000 0.00052 91 4YY 0.00156 0.00038 -0.00038 0.00000 -0.00075 92 4ZZ 0.00057 0.00037 0.00056 0.00000 -0.00051 93 4XY 0.00396 0.00078 -0.00058 0.00000 -0.00029 94 4XZ 0.00000 0.00000 0.00000 -0.00139 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 96 10 H 1S -0.03793 -0.00795 -0.01460 0.00000 0.00921 97 2S -0.02010 -0.00504 -0.00951 0.00000 0.00392 98 3PX 0.00061 -0.00093 0.00139 0.00000 -0.00082 99 3PY -0.00238 -0.00226 0.00078 0.00000 -0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 101 11 N 1S 0.00421 -0.00227 0.00129 0.00000 -0.00543 102 2S -0.01332 0.00536 -0.00150 0.00000 0.01196 103 2PX 0.07422 -0.04193 0.00092 0.00000 0.00295 104 2PY -0.02366 0.05706 0.04846 0.00000 -0.02033 105 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 106 3S -0.01799 0.00884 -0.00241 0.00000 0.01460 107 3PX 0.03699 -0.01546 -0.00347 0.00000 0.00162 108 3PY -0.00796 0.01925 0.02110 0.00000 -0.00957 109 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 110 4XX -0.00030 0.00030 -0.00044 0.00000 0.00052 111 4YY 0.00156 -0.00038 -0.00038 0.00000 -0.00075 112 4ZZ 0.00057 -0.00037 0.00056 0.00000 -0.00051 113 4XY -0.00396 0.00078 0.00058 0.00000 0.00029 114 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 116 12 H 1S -0.03793 0.00795 -0.01460 0.00000 0.00921 117 2S -0.02010 0.00504 -0.00951 0.00000 0.00392 118 3PX -0.00061 -0.00093 -0.00139 0.00000 0.00082 119 3PY -0.00238 0.00226 0.00078 0.00000 -0.00012 120 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 31 32 33 34 35 31 4YY 0.00281 32 4ZZ 0.00020 0.00100 33 4XY 0.00000 0.00000 0.00440 34 4XZ 0.00000 0.00000 0.00000 0.00171 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 36 4 H 1S 0.01526 -0.00228 0.00000 0.00000 0.00000 37 2S 0.02091 0.00059 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 39 3PY 0.00039 -0.00024 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 41 5 B 1S -0.00215 -0.00038 0.00052 0.00000 0.00000 42 2S 0.00607 0.00113 -0.00133 0.00000 0.00000 43 2PX 0.00208 -0.00054 -0.00292 0.00000 0.00000 44 2PY -0.01346 -0.00151 0.00521 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00874 0.00337 46 3S 0.00340 0.00050 0.00019 0.00000 0.00000 47 3PX -0.00154 -0.00117 -0.00381 0.00000 0.00000 48 3PY -0.00181 -0.00019 -0.00064 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 -0.00502 0.00169 50 4XX -0.00072 -0.00011 0.00039 0.00000 0.00000 51 4YY 0.00092 -0.00013 -0.00109 0.00000 0.00000 52 4ZZ -0.00044 -0.00002 0.00022 0.00000 0.00000 53 4XY -0.00018 0.00043 0.00124 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00002 0.00012 55 4YZ 0.00000 0.00000 0.00000 0.00098 -0.00061 56 6 H 1S -0.00282 -0.00027 0.00070 0.00000 0.00000 57 2S -0.00551 -0.00148 -0.00195 0.00000 0.00000 58 3PX -0.00009 0.00004 0.00012 0.00000 0.00000 59 3PY -0.00006 -0.00002 0.00003 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00005 61 7 N 1S 0.00019 -0.00012 0.00000 0.00000 0.00000 62 2S -0.00074 0.00010 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00263 0.00000 0.00000 64 2PY -0.00005 -0.00073 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 66 3S -0.00013 0.00216 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00340 0.00000 0.00000 68 3PY 0.00063 -0.00084 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 70 4XX -0.00027 -0.00012 0.00000 0.00000 0.00000 71 4YY 0.00048 -0.00005 0.00000 0.00000 0.00000 72 4ZZ -0.00009 -0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 76 8 H 1S 0.00112 -0.00036 0.00000 0.00000 0.00000 77 2S 0.00191 -0.00017 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 79 3PY 0.00012 0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 9 N 1S 0.00029 0.00299 -0.00935 0.00000 0.00000 82 2S -0.00038 -0.00618 0.02037 0.00000 0.00000 83 2PX -0.00384 0.00896 -0.02766 0.00000 0.00000 84 2PY 0.02171 0.00587 -0.00339 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.02324 0.01288 86 3S -0.00299 -0.00641 0.02106 0.00000 0.00000 87 3PX -0.00154 0.00409 -0.01180 0.00000 0.00000 88 3PY 0.01018 0.00263 -0.00061 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.01834 0.00907 90 4XX -0.00058 -0.00011 -0.00101 0.00000 0.00000 91 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 92 4ZZ 0.00015 0.00019 -0.00030 0.00000 0.00000 93 4XY 0.00050 -0.00024 0.00061 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00020 95 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00002 96 10 H 1S -0.00914 0.00065 -0.00766 0.00000 0.00000 97 2S -0.00570 0.00123 -0.00905 0.00000 0.00000 98 3PX 0.00052 0.00026 -0.00065 0.00000 0.00000 99 3PY 0.00025 0.00017 -0.00034 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00075 0.00040 101 11 N 1S 0.00029 0.00299 0.00935 0.00000 0.00000 102 2S -0.00038 -0.00618 -0.02037 0.00000 0.00000 103 2PX 0.00384 -0.00896 -0.02766 0.00000 0.00000 104 2PY 0.02171 0.00587 0.00339 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.02324 0.01288 106 3S -0.00299 -0.00641 -0.02106 0.00000 0.00000 107 3PX 0.00154 -0.00409 -0.01180 0.00000 0.00000 108 3PY 0.01018 0.00263 0.00061 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.01834 0.00907 110 4XX -0.00058 -0.00011 0.00101 0.00000 0.00000 111 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 112 4ZZ 0.00015 0.00019 0.00030 0.00000 0.00000 113 4XY -0.00050 0.00024 0.00061 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00011 0.00020 115 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00002 116 12 H 1S -0.00914 0.00065 0.00766 0.00000 0.00000 117 2S -0.00570 0.00123 0.00905 0.00000 0.00000 118 3PX -0.00052 -0.00026 -0.00065 0.00000 0.00000 119 3PY 0.00025 0.00017 0.00034 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00075 0.00040 36 37 38 39 40 36 4 H 1S 0.21117 37 2S 0.22739 0.26853 38 3PX 0.00000 0.00000 0.00002 39 3PY 0.00851 0.00812 0.00000 0.00039 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 41 5 B 1S -0.00667 -0.00990 -0.00015 0.00001 0.00000 42 2S 0.01332 0.02983 0.00010 -0.00027 0.00000 43 2PX -0.00246 -0.00019 0.00028 -0.00049 0.00000 44 2PY -0.02669 -0.07250 0.00015 0.00057 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 46 3S 0.02015 0.02592 0.00008 0.00048 0.00000 47 3PX -0.00831 -0.01599 -0.00025 -0.00008 0.00000 48 3PY -0.01037 -0.01536 -0.00003 -0.00021 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 50 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 51 4YY -0.00035 0.00290 -0.00005 -0.00009 0.00000 52 4ZZ -0.00027 -0.00148 0.00000 0.00004 0.00000 53 4XY 0.00235 0.00366 0.00012 0.00006 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 56 6 H 1S -0.00564 -0.01761 -0.00024 0.00022 0.00000 57 2S -0.01761 -0.04100 -0.00057 0.00014 0.00000 58 3PX 0.00007 -0.00016 0.00000 0.00001 0.00000 59 3PY -0.00032 -0.00057 0.00001 -0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00004 0.00098 0.00000 0.00010 0.00000 62 2S 0.00001 -0.00326 0.00000 -0.00013 0.00000 63 2PX 0.00000 0.00000 -0.00078 0.00000 0.00000 64 2PY 0.00069 0.01057 0.00000 0.00043 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 66 3S 0.00586 0.01239 0.00000 -0.00023 0.00000 67 3PX 0.00000 0.00000 -0.00051 0.00000 0.00000 68 3PY 0.00397 0.00818 0.00000 0.00034 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 70 4XX -0.00105 -0.00257 0.00000 0.00000 0.00000 71 4YY 0.00071 0.00245 0.00000 -0.00001 0.00000 72 4ZZ 0.00030 -0.00014 0.00000 0.00003 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 8 H 1S 0.00258 0.01148 0.00000 0.00014 0.00000 77 2S 0.00326 0.01221 0.00000 0.00005 0.00000 78 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 79 3PY 0.00025 0.00047 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 9 N 1S 0.00876 0.01323 -0.00066 -0.00019 0.00000 82 2S -0.02134 -0.02946 0.00136 0.00013 0.00000 83 2PX 0.01881 0.04869 -0.00188 -0.00001 0.00000 84 2PY 0.03853 0.11386 -0.00070 -0.00172 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 86 3S -0.03497 -0.04889 0.00131 -0.00012 0.00000 87 3PX 0.00022 0.01518 -0.00080 -0.00045 0.00000 88 3PY 0.02295 0.05772 -0.00024 -0.00055 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 90 4XX -0.00302 -0.00474 -0.00006 -0.00006 0.00000 91 4YY 0.00551 0.00714 0.00000 0.00015 0.00000 92 4ZZ 0.00040 0.00102 -0.00002 -0.00003 0.00000 93 4XY 0.00410 0.00407 0.00005 0.00017 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 10 H 1S -0.01649 -0.02800 -0.00041 0.00028 0.00000 97 2S -0.00715 -0.01419 -0.00055 0.00016 0.00000 98 3PX 0.00061 0.00219 -0.00006 -0.00008 0.00000 99 3PY 0.00050 0.00223 -0.00003 -0.00003 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 N 1S 0.00876 0.01323 0.00066 -0.00019 0.00000 102 2S -0.02134 -0.02946 -0.00136 0.00013 0.00000 103 2PX -0.01881 -0.04869 -0.00188 0.00001 0.00000 104 2PY 0.03853 0.11386 0.00070 -0.00172 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 106 3S -0.03497 -0.04889 -0.00131 -0.00012 0.00000 107 3PX -0.00022 -0.01518 -0.00080 0.00045 0.00000 108 3PY 0.02295 0.05772 0.00024 -0.00055 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 110 4XX -0.00302 -0.00474 0.00006 -0.00006 0.00000 111 4YY 0.00551 0.00714 0.00000 0.00015 0.00000 112 4ZZ 0.00040 0.00102 0.00002 -0.00003 0.00000 113 4XY -0.00410 -0.00407 0.00005 -0.00017 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 12 H 1S -0.01649 -0.02800 0.00041 0.00028 0.00000 117 2S -0.00715 -0.01419 0.00055 0.00016 0.00000 118 3PX -0.00061 -0.00219 -0.00006 0.00008 0.00000 119 3PY 0.00050 0.00223 0.00003 -0.00003 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 41 42 43 44 45 41 5 B 1S 2.04689 42 2S -0.01024 0.20677 43 2PX 0.01006 -0.00132 0.31595 44 2PY -0.00581 0.00076 -0.00949 0.30499 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 46 3S -0.08815 0.10874 -0.04037 0.02331 0.00000 47 3PX 0.02854 -0.04367 0.04562 0.00811 0.00000 48 3PY -0.01648 0.02521 0.00811 0.05498 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 50 4XX -0.02058 0.00331 0.00608 0.02370 0.00000 51 4YY -0.02053 0.00475 -0.00274 -0.02563 0.00000 52 4ZZ -0.01325 -0.01271 -0.00463 0.00267 0.00000 53 4XY 0.00005 0.00145 0.02261 0.00509 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00708 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00409 56 6 H 1S -0.07013 0.10329 -0.19277 0.11129 0.00000 57 2S -0.04156 0.06311 -0.22993 0.13275 0.00000 58 3PX -0.00327 0.00547 -0.00528 0.00445 0.00000 59 3PY 0.00189 -0.00316 0.00445 -0.00014 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 61 7 N 1S 0.01774 -0.02449 -0.05604 -0.02821 0.00000 62 2S -0.03363 0.04709 0.12063 0.06078 0.00000 63 2PX 0.07807 -0.14105 -0.23874 -0.14478 0.00000 64 2PY 0.04177 -0.07093 -0.13019 -0.05182 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 66 3S -0.04314 0.04675 0.13000 0.04505 0.00000 67 3PX 0.04015 -0.06391 -0.09777 -0.04777 0.00000 68 3PY 0.02887 -0.03710 -0.04808 -0.02856 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 70 4XX -0.00209 0.00379 -0.00369 0.00508 0.00000 71 4YY 0.00176 -0.00323 -0.00202 -0.00782 0.00000 72 4ZZ 0.00196 -0.00153 -0.00210 -0.00048 0.00000 73 4XY -0.00129 0.00321 0.00429 -0.00298 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00225 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 76 8 H 1S 0.01391 -0.02702 -0.03340 -0.02451 0.00000 77 2S 0.01362 -0.02178 -0.04207 -0.03255 0.00000 78 3PX 0.00154 -0.00418 -0.00698 -0.00577 0.00000 79 3PY 0.00004 -0.00036 -0.00150 -0.00248 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 81 9 N 1S -0.00266 0.00622 0.00568 -0.00328 0.00000 82 2S 0.00632 -0.01020 -0.01092 0.00631 0.00000 83 2PX -0.00632 0.00997 0.00637 -0.01689 0.00000 84 2PY 0.00365 -0.00575 -0.01689 -0.01314 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07078 86 3S 0.00987 -0.04042 -0.03768 0.02176 0.00000 87 3PX -0.00279 0.01088 -0.00292 -0.01999 0.00000 88 3PY 0.00161 -0.00628 -0.01999 -0.02600 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06696 90 4XX 0.00049 0.00045 0.00158 0.00098 0.00000 91 4YY -0.00001 0.00161 0.00088 -0.00240 0.00000 92 4ZZ 0.00018 0.00098 0.00002 -0.00001 0.00000 93 4XY -0.00050 0.00116 0.00149 0.00040 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00138 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 96 10 H 1S -0.00222 0.00161 0.00373 -0.00216 0.00000 97 2S -0.00216 0.00189 0.00379 -0.00219 0.00000 98 3PX 0.00017 -0.00012 -0.00020 0.00016 0.00000 99 3PY -0.00010 0.00007 0.00016 -0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00239 101 11 N 1S 0.01774 -0.02449 -0.00359 0.06264 0.00000 102 2S -0.03363 0.04709 0.00768 -0.13486 0.00000 103 2PX 0.00286 -0.00909 0.02051 0.01949 0.00000 104 2PY -0.08849 0.15762 0.00490 -0.31107 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.16655 106 3S -0.04314 0.04675 0.02598 -0.13511 0.00000 107 3PX -0.00493 0.00018 -0.00436 0.00585 0.00000 108 3PY -0.04920 0.07390 0.00616 -0.12198 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 110 4XX 0.00176 -0.00389 -0.00079 0.00607 0.00000 111 4YY -0.00210 0.00444 0.00030 0.00023 0.00000 112 4ZZ 0.00196 -0.00153 -0.00063 0.00206 0.00000 113 4XY 0.00128 -0.00190 0.00837 0.00139 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 116 12 H 1S 0.01391 -0.02702 0.00453 0.04118 0.00000 117 2S 0.01362 -0.02178 0.00715 0.05271 0.00000 118 3PX 0.00073 -0.00178 -0.00046 0.00226 0.00000 119 3PY -0.00135 0.00380 -0.00200 -0.00900 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00523 46 47 48 49 50 46 3S 0.07624 47 3PX -0.02570 0.02303 48 3PY 0.01484 -0.00213 0.02057 49 3PZ 0.00000 0.00000 0.00000 0.03347 50 4XX 0.00383 0.00134 0.00252 0.00000 0.00351 51 4YY 0.00022 -0.00246 -0.00187 0.00000 -0.00263 52 4ZZ -0.00488 0.00195 -0.00113 0.00000 0.00000 53 4XY -0.00361 0.00000 0.00219 0.00000 0.00046 54 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 55 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 56 6 H 1S 0.08996 -0.04216 0.02434 0.00000 0.00849 57 2S 0.07576 -0.03122 0.01802 0.00000 0.01105 58 3PX 0.00381 -0.00195 0.00133 0.00000 0.00033 59 3PY -0.00220 0.00133 -0.00041 0.00000 0.00007 60 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 61 7 N 1S 0.00421 0.00225 0.00132 0.00000 -0.00816 62 2S -0.01332 -0.00398 -0.00389 0.00000 0.01798 63 2PX -0.05760 0.00076 -0.08171 0.00000 -0.00469 64 2PY -0.05244 -0.02556 0.00577 0.00000 -0.02542 65 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 66 3S -0.01799 -0.00651 -0.00645 0.00000 0.01720 67 3PX -0.02539 0.00513 -0.03114 0.00000 -0.00107 68 3PY -0.02806 -0.00841 0.00051 0.00000 -0.01141 69 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 70 4XX 0.00406 -0.00032 0.00110 0.00000 0.00054 71 4YY -0.00280 -0.00036 -0.00062 0.00000 -0.00129 72 4ZZ 0.00057 0.00067 0.00004 0.00000 -0.00024 73 4XY 0.00105 -0.00025 0.00020 0.00000 -0.00030 74 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 76 8 H 1S -0.03793 -0.01662 0.00041 0.00000 -0.01030 77 2S -0.02010 -0.01075 0.00039 0.00000 -0.01008 78 3PX -0.00176 -0.00002 -0.00278 0.00000 -0.00023 79 3PY 0.00172 0.00086 -0.00013 0.00000 -0.00021 80 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 81 9 N 1S 0.00056 0.00134 -0.00078 0.00000 0.00009 82 2S -0.00029 -0.00363 0.00210 0.00000 -0.00037 83 2PX 0.00940 0.01643 0.00190 0.00000 -0.00086 84 2PY -0.00543 0.00190 0.01862 0.00000 -0.00178 85 2PZ 0.00000 0.00000 0.00000 -0.04495 0.00000 86 3S -0.01693 -0.00202 0.00116 0.00000 -0.00026 87 3PX 0.00683 0.00447 -0.00237 0.00000 -0.00083 88 3PY -0.00394 -0.00237 0.00174 0.00000 -0.00247 89 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 90 4XX -0.00004 0.00114 0.00034 0.00000 0.00008 91 4YY 0.00106 -0.00049 -0.00072 0.00000 0.00007 92 4ZZ 0.00020 -0.00042 0.00024 0.00000 -0.00005 93 4XY 0.00110 -0.00048 0.00095 0.00000 -0.00030 94 4XZ 0.00000 0.00000 0.00000 -0.00072 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 96 10 H 1S 0.00520 0.00896 -0.00517 0.00000 0.00079 97 2S 0.00413 0.00817 -0.00472 0.00000 0.00115 98 3PX -0.00047 0.00018 0.00049 0.00000 0.00002 99 3PY 0.00027 0.00049 0.00074 0.00000 -0.00010 100 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 101 11 N 1S 0.00421 -0.00002 -0.00261 0.00000 0.00587 102 2S -0.01332 0.00138 0.00539 0.00000 -0.01257 103 2PX 0.01662 0.05097 0.00343 0.00000 0.00334 104 2PY 0.07610 -0.05272 -0.04443 0.00000 -0.02170 105 2PZ 0.00000 0.00000 0.00000 0.09127 0.00000 106 3S -0.01799 0.00233 0.00886 0.00000 -0.01439 107 3PX 0.01161 0.01879 -0.00053 0.00000 0.00129 108 3PY 0.03602 -0.02325 -0.01315 0.00000 -0.00917 109 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 110 4XX -0.00188 0.00022 0.00031 0.00000 0.00046 111 4YY 0.00314 -0.00097 0.00003 0.00000 0.00030 112 4ZZ 0.00057 0.00030 -0.00060 0.00000 0.00021 113 4XY -0.00291 0.00059 0.00050 0.00000 0.00016 114 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 116 12 H 1S -0.03793 -0.00867 0.01419 0.00000 0.00119 117 2S -0.02010 -0.00571 0.00912 0.00000 0.00349 118 3PX -0.00237 0.00073 0.00130 0.00000 0.00002 119 3PY 0.00066 -0.00235 -0.00088 0.00000 -0.00079 120 3PZ 0.00000 0.00000 0.00000 0.00287 0.00000 51 52 53 54 55 51 4YY 0.00350 52 4ZZ -0.00041 0.00100 53 4XY -0.00047 -0.00041 0.00347 54 4XZ 0.00000 0.00000 0.00000 0.00093 55 4YZ 0.00000 0.00000 0.00000 0.00045 0.00145 56 6 H 1S -0.00505 -0.00228 -0.01354 0.00000 0.00000 57 2S -0.00866 0.00059 -0.01971 0.00000 0.00000 58 3PX -0.00014 -0.00021 -0.00017 0.00000 0.00000 59 3PY -0.00018 0.00012 0.00027 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 61 7 N 1S 0.00302 0.00299 -0.00753 0.00000 0.00000 62 2S -0.00640 -0.00618 0.01635 0.00000 0.00000 63 2PX 0.00248 0.00956 -0.02636 0.00000 0.00000 64 2PY 0.01885 0.00482 -0.00023 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.02278 0.01368 66 3S -0.00559 -0.00641 0.01932 0.00000 0.00000 67 3PX 0.00001 0.00432 -0.01179 0.00000 0.00000 68 3PY 0.00837 0.00222 -0.00006 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.01703 0.01135 70 4XX -0.00047 -0.00008 -0.00058 0.00000 0.00000 71 4YY 0.00107 0.00014 -0.00008 0.00000 0.00000 72 4ZZ -0.00012 0.00019 -0.00048 0.00000 0.00000 73 4XY 0.00042 -0.00026 0.00032 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00025 75 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00008 76 8 H 1S 0.01037 0.00065 0.00535 0.00000 0.00000 77 2S 0.00830 0.00123 0.00029 0.00000 0.00000 78 3PX 0.00019 0.00028 -0.00080 0.00000 0.00000 79 3PY -0.00011 0.00014 -0.00068 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00072 0.00044 81 9 N 1S -0.00010 -0.00012 -0.00019 0.00000 0.00000 82 2S 0.00036 0.00010 0.00074 0.00000 0.00000 83 2PX 0.00145 -0.00063 -0.00032 0.00000 0.00000 84 2PY 0.00144 0.00037 -0.00133 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 86 3S -0.00053 0.00216 -0.00027 0.00000 0.00000 87 3PX 0.00152 -0.00072 -0.00105 0.00000 0.00000 88 3PY 0.00206 0.00042 -0.00136 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00086 0.00049 90 4XX 0.00010 -0.00006 -0.00027 0.00000 0.00000 91 4YY -0.00006 -0.00010 0.00016 0.00000 0.00000 92 4ZZ 0.00002 -0.00004 0.00007 0.00000 0.00000 93 4XY 0.00014 -0.00004 0.00024 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00026 95 4YZ 0.00000 0.00000 0.00000 0.00026 0.00029 96 10 H 1S 0.00014 -0.00036 -0.00065 0.00000 0.00000 97 2S -0.00036 -0.00017 -0.00151 0.00000 0.00000 98 3PX 0.00000 0.00002 -0.00012 0.00000 0.00000 99 3PY 0.00009 -0.00001 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 101 11 N 1S -0.01101 0.00299 0.00182 0.00000 0.00000 102 2S 0.02415 -0.00618 -0.00401 0.00000 0.00000 103 2PX 0.00125 0.00060 -0.02387 0.00000 0.00000 104 2PY 0.02690 -0.01069 -0.00270 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00046 -0.02657 106 3S 0.02599 -0.00641 -0.00173 0.00000 0.00000 107 3PX 0.00082 0.00023 -0.01122 0.00000 0.00000 108 3PY 0.01160 -0.00485 -0.00029 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00131 -0.02042 110 4XX -0.00070 0.00028 0.00027 0.00000 0.00000 111 4YY -0.00021 -0.00022 0.00009 0.00000 0.00000 112 4ZZ -0.00057 0.00019 -0.00018 0.00000 0.00000 113 4XY -0.00024 -0.00002 0.00123 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00014 115 4YZ 0.00000 0.00000 0.00000 0.00026 0.00007 116 12 H 1S -0.00112 0.00065 0.01301 0.00000 0.00000 117 2S -0.00527 0.00123 0.00933 0.00000 0.00000 118 3PX 0.00024 0.00002 0.00016 0.00000 0.00000 119 3PY 0.00098 -0.00031 0.00031 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00085 56 57 58 59 60 56 6 H 1S 0.21117 57 2S 0.22739 0.26853 58 3PX 0.00737 0.00703 0.00030 59 3PY -0.00425 -0.00406 -0.00016 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 7 N 1S 0.00876 0.01323 -0.00049 -0.00048 0.00000 62 2S -0.02134 -0.02946 0.00079 0.00111 0.00000 63 2PX 0.04277 0.12295 -0.00207 -0.00059 0.00000 64 2PY -0.00297 -0.01476 0.00010 -0.00153 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 66 3S -0.03497 -0.04889 0.00055 0.00120 0.00000 67 3PX 0.01998 0.05758 -0.00091 -0.00018 0.00000 68 3PY -0.01129 -0.01571 -0.00039 -0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 70 4XX 0.00645 0.00722 0.00021 -0.00009 0.00000 71 4YY -0.00396 -0.00482 -0.00016 -0.00001 0.00000 72 4ZZ 0.00040 0.00102 -0.00004 0.00000 0.00000 73 4XY -0.00222 -0.00390 -0.00002 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 76 8 H 1S -0.01649 -0.02800 0.00004 -0.00049 0.00000 77 2S -0.00715 -0.01419 -0.00013 -0.00056 0.00000 78 3PX 0.00074 0.00303 -0.00008 -0.00001 0.00000 79 3PY 0.00028 0.00078 -0.00006 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 N 1S 0.00004 0.00098 0.00008 -0.00005 0.00000 82 2S 0.00001 -0.00326 -0.00012 0.00007 0.00000 83 2PX 0.00059 0.00916 0.00013 -0.00053 0.00000 84 2PY -0.00034 -0.00529 -0.00053 -0.00048 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 86 3S 0.00586 0.01239 -0.00020 0.00011 0.00000 87 3PX 0.00343 0.00708 0.00013 -0.00037 0.00000 88 3PY -0.00198 -0.00409 -0.00037 -0.00030 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 90 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 91 4YY -0.00061 -0.00131 0.00000 0.00000 0.00000 92 4ZZ 0.00030 -0.00014 0.00003 -0.00002 0.00000 93 4XY -0.00088 -0.00251 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 96 10 H 1S 0.00258 0.01148 0.00012 -0.00007 0.00000 97 2S 0.00326 0.01221 0.00004 -0.00002 0.00000 98 3PX 0.00022 0.00040 -0.00001 -0.00001 0.00000 99 3PY -0.00013 -0.00023 -0.00001 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 101 11 N 1S 0.00876 0.01323 0.00017 0.00066 0.00000 102 2S -0.02134 -0.02946 -0.00057 -0.00124 0.00000 103 2PX 0.02396 0.07426 -0.00145 0.00046 0.00000 104 2PY -0.03556 -0.09909 -0.00024 -0.00215 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 106 3S -0.03497 -0.04889 -0.00076 -0.00108 0.00000 107 3PX 0.01976 0.04239 -0.00031 -0.00004 0.00000 108 3PY -0.01166 -0.04201 0.00017 -0.00104 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 110 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 111 4YY 0.00219 0.00129 0.00011 -0.00006 0.00000 112 4ZZ 0.00040 0.00102 -0.00002 0.00004 0.00000 113 4XY -0.00631 -0.00797 -0.00014 0.00015 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S -0.01649 -0.02800 0.00044 0.00022 0.00000 117 2S -0.00715 -0.01419 0.00042 0.00039 0.00000 118 3PX 0.00013 0.00083 0.00001 -0.00001 0.00000 119 3PY -0.00078 -0.00301 0.00004 -0.00010 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 61 62 63 64 65 61 7 N 1S 2.06025 62 2S -0.11559 0.38289 63 2PX 0.00000 0.00000 0.55386 64 2PY 0.01079 -0.02370 0.00000 0.49049 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 66 3S -0.18118 0.39138 0.00000 -0.02615 0.00000 67 3PX 0.00000 0.00000 0.22746 0.00000 0.00000 68 3PY 0.00449 -0.01043 0.00000 0.21451 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.43238 70 4XX -0.01528 -0.00461 0.00000 -0.00845 0.00000 71 4YY -0.01435 -0.00542 0.00000 0.01526 0.00000 72 4ZZ -0.01098 -0.01246 0.00000 -0.00495 0.00000 73 4XY 0.00000 0.00000 -0.00611 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00292 76 8 H 1S -0.05465 0.11136 0.00000 0.29182 0.00000 77 2S -0.00410 0.00499 0.00000 0.19216 0.00000 78 3PX 0.00000 0.00000 0.01743 0.00000 0.00000 79 3PY 0.00824 -0.01648 0.00000 -0.01163 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 9 N 1S -0.00317 0.00720 0.00517 -0.01266 0.00000 82 2S 0.00720 -0.01574 -0.01638 0.02812 0.00000 83 2PX -0.00838 0.01616 0.01752 -0.01586 0.00000 84 2PY 0.01081 -0.02825 -0.01916 0.03774 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 86 3S 0.00590 -0.01321 0.01921 0.05892 0.00000 87 3PX -0.00434 0.00874 0.01942 -0.00885 0.00000 88 3PY 0.00398 -0.01135 0.01936 0.02991 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 90 4XX -0.00031 0.00065 -0.00079 -0.00099 0.00000 91 4YY -0.00121 0.00220 0.00203 -0.00375 0.00000 92 4ZZ 0.00012 -0.00015 -0.00130 0.00038 0.00000 93 4XY 0.00175 -0.00360 -0.00703 0.00306 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00658 96 10 H 1S -0.00720 0.01598 0.02143 -0.01991 0.00000 97 2S -0.00582 0.01273 0.02454 -0.02727 0.00000 98 3PX -0.00007 -0.00001 0.00016 0.00028 0.00000 99 3PY 0.00049 -0.00115 -0.00205 0.00150 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 101 11 N 1S -0.00317 0.00720 -0.00517 -0.01266 0.00000 102 2S 0.00720 -0.01574 0.01638 0.02812 0.00000 103 2PX 0.00838 -0.01616 0.01752 0.01586 0.00000 104 2PY 0.01081 -0.02825 0.01916 0.03774 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 106 3S 0.00590 -0.01321 -0.01921 0.05892 0.00000 107 3PX 0.00434 -0.00874 0.01942 0.00885 0.00000 108 3PY 0.00398 -0.01135 -0.01936 0.02991 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 110 4XX -0.00031 0.00065 0.00079 -0.00099 0.00000 111 4YY -0.00121 0.00220 -0.00203 -0.00375 0.00000 112 4ZZ 0.00012 -0.00015 0.00130 0.00038 0.00000 113 4XY -0.00175 0.00360 -0.00703 -0.00306 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00059 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00658 116 12 H 1S -0.00720 0.01598 -0.02143 -0.01991 0.00000 117 2S -0.00582 0.01273 -0.02454 -0.02727 0.00000 118 3PX 0.00007 0.00001 0.00016 -0.00028 0.00000 119 3PY 0.00049 -0.00115 0.00205 0.00150 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 66 67 68 69 70 66 3S 0.41237 67 3PX 0.00000 0.09701 68 3PY -0.01221 0.00000 0.09538 69 3PZ 0.00000 0.00000 0.00000 0.32849 70 4XX -0.00542 0.00000 -0.00420 0.00000 0.00075 71 4YY -0.00450 0.00000 0.00711 0.00000 -0.00033 72 4ZZ -0.01232 0.00000 -0.00211 0.00000 0.00036 73 4XY 0.00000 -0.00294 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00194 0.00000 76 8 H 1S 0.11439 0.00000 0.12848 0.00000 -0.00699 77 2S 0.00484 0.00000 0.08482 0.00000 -0.00383 78 3PX 0.00000 0.00702 0.00000 0.00000 0.00000 79 3PY -0.01669 0.00000 -0.00503 0.00000 0.00034 80 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 81 9 N 1S 0.00590 0.00128 -0.00574 0.00000 0.00033 82 2S -0.01321 -0.00546 0.01324 0.00000 -0.00089 83 2PX 0.06064 0.03184 -0.01602 0.00000 -0.00264 84 2PY -0.01282 0.01219 0.01749 0.00000 -0.00304 85 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 86 3S -0.01046 0.01042 0.02661 0.00000 -0.00156 87 3PX 0.02826 0.01767 -0.00756 0.00000 -0.00131 88 3PY -0.00429 0.01493 0.01341 0.00000 -0.00155 89 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 90 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 91 4YY 0.00268 0.00071 -0.00172 0.00000 0.00004 92 4ZZ -0.00045 -0.00080 0.00019 0.00000 0.00002 93 4XY -0.00482 -0.00338 0.00138 0.00000 0.00016 94 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 96 10 H 1S 0.03461 0.01690 -0.01304 0.00000 -0.00071 97 2S 0.02305 0.01567 -0.01465 0.00000 -0.00004 98 3PX -0.00036 0.00032 0.00023 0.00000 -0.00001 99 3PY 0.00013 0.00019 0.00045 0.00000 -0.00011 100 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 101 11 N 1S 0.00590 -0.00128 -0.00574 0.00000 0.00033 102 2S -0.01321 0.00546 0.01324 0.00000 -0.00089 103 2PX -0.06064 0.03184 0.01602 0.00000 0.00264 104 2PY -0.01282 -0.01219 0.01749 0.00000 -0.00304 105 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 106 3S -0.01046 -0.01042 0.02661 0.00000 -0.00156 107 3PX -0.02826 0.01767 0.00756 0.00000 0.00131 108 3PY -0.00429 -0.01493 0.01341 0.00000 -0.00155 109 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 110 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 111 4YY 0.00268 -0.00071 -0.00172 0.00000 0.00004 112 4ZZ -0.00045 0.00080 0.00019 0.00000 0.00002 113 4XY 0.00482 -0.00338 -0.00138 0.00000 -0.00016 114 4XZ 0.00000 0.00000 0.00000 -0.00078 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 116 12 H 1S 0.03461 -0.01690 -0.01304 0.00000 -0.00071 117 2S 0.02305 -0.01567 -0.01465 0.00000 -0.00004 118 3PX 0.00036 0.00032 -0.00023 0.00000 0.00001 119 3PY 0.00013 -0.00019 0.00045 0.00000 -0.00011 120 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 71 72 73 74 75 71 4YY 0.00093 72 4ZZ 0.00010 0.00060 73 4XY 0.00000 0.00000 0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 8 H 1S 0.00830 -0.00703 0.00000 0.00000 0.00000 77 2S 0.00642 -0.00251 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 79 3PY -0.00013 0.00066 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 81 9 N 1S -0.00185 0.00012 0.00132 0.00000 0.00000 82 2S 0.00374 -0.00015 -0.00258 0.00000 0.00000 83 2PX -0.00085 -0.00032 0.00006 0.00000 0.00000 84 2PY 0.00647 -0.00132 -0.00572 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00599 -0.00278 86 3S 0.00443 -0.00045 -0.00366 0.00000 0.00000 87 3PX -0.00020 -0.00023 0.00012 0.00000 0.00000 88 3PY 0.00325 -0.00079 -0.00243 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00473 -0.00183 90 4XX -0.00014 0.00002 0.00014 0.00000 0.00000 91 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 92 4ZZ -0.00004 0.00000 0.00007 0.00000 0.00000 93 4XY 0.00009 0.00006 0.00009 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00003 0.00004 95 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00003 96 10 H 1S -0.00139 0.00016 0.00071 0.00000 0.00000 97 2S -0.00184 0.00025 0.00079 0.00000 0.00000 98 3PX 0.00003 -0.00003 -0.00006 0.00000 0.00000 99 3PY 0.00018 -0.00002 -0.00013 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00009 101 11 N 1S -0.00185 0.00012 -0.00132 0.00000 0.00000 102 2S 0.00374 -0.00015 0.00258 0.00000 0.00000 103 2PX 0.00085 0.00032 0.00006 0.00000 0.00000 104 2PY 0.00647 -0.00132 0.00572 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00599 -0.00278 106 3S 0.00443 -0.00045 0.00366 0.00000 0.00000 107 3PX 0.00020 0.00023 0.00012 0.00000 0.00000 108 3PY 0.00325 -0.00079 0.00243 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00473 -0.00183 110 4XX -0.00014 0.00002 -0.00014 0.00000 0.00000 111 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 112 4ZZ -0.00004 0.00000 -0.00007 0.00000 0.00000 113 4XY -0.00009 -0.00006 0.00009 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00004 115 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 116 12 H 1S -0.00139 0.00016 -0.00071 0.00000 0.00000 117 2S -0.00184 0.00025 -0.00079 0.00000 0.00000 118 3PX -0.00003 0.00003 -0.00006 0.00000 0.00000 119 3PY 0.00018 -0.00002 0.00013 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00019 -0.00009 76 77 78 79 80 76 8 H 1S 0.21648 77 2S 0.12062 0.07787 78 3PX 0.00000 0.00000 0.00056 79 3PY -0.01246 -0.00510 0.00000 0.00105 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 81 9 N 1S -0.00720 -0.00582 0.00039 -0.00031 0.00000 82 2S 0.01598 0.01273 -0.00101 0.00057 0.00000 83 2PX -0.00652 -0.01135 0.00040 0.00015 0.00000 84 2PY 0.02851 0.03489 -0.00218 0.00126 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 86 3S 0.03461 0.02305 -0.00006 -0.00038 0.00000 87 3PX -0.00284 -0.00485 0.00060 0.00007 0.00000 88 3PY 0.02115 0.02089 0.00003 0.00017 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 90 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 91 4YY -0.00141 -0.00108 0.00007 0.00001 0.00000 92 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 93 4XY 0.00070 0.00130 -0.00021 0.00007 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 96 10 H 1S -0.01099 -0.01575 0.00088 -0.00005 0.00000 97 2S -0.01575 -0.01597 0.00098 0.00011 0.00000 98 3PX 0.00039 0.00059 -0.00002 -0.00001 0.00000 99 3PY 0.00079 0.00079 -0.00010 0.00005 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 101 11 N 1S -0.00720 -0.00582 -0.00039 -0.00031 0.00000 102 2S 0.01598 0.01273 0.00101 0.00057 0.00000 103 2PX 0.00652 0.01135 0.00040 -0.00015 0.00000 104 2PY 0.02851 0.03489 0.00218 0.00126 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 106 3S 0.03461 0.02305 0.00006 -0.00038 0.00000 107 3PX 0.00284 0.00485 0.00060 -0.00007 0.00000 108 3PY 0.02115 0.02089 -0.00003 0.00017 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 110 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 111 4YY -0.00141 -0.00108 -0.00007 0.00001 0.00000 112 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 113 4XY -0.00070 -0.00130 -0.00021 -0.00007 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 116 12 H 1S -0.01099 -0.01575 -0.00088 -0.00005 0.00000 117 2S -0.01575 -0.01597 -0.00098 0.00011 0.00000 118 3PX -0.00039 -0.00059 -0.00002 0.00001 0.00000 119 3PY 0.00079 0.00079 0.00010 0.00005 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 81 82 83 84 85 81 9 N 1S 2.06025 82 2S -0.11559 0.38289 83 2PX 0.00934 -0.02052 0.50633 84 2PY -0.00539 0.01185 0.02744 0.53802 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 86 3S -0.18118 0.39138 -0.02265 0.01308 0.00000 87 3PX 0.00389 -0.00903 0.21775 0.00561 0.00000 88 3PY -0.00225 0.00521 0.00561 0.22422 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.43238 90 4XX -0.01458 -0.00522 0.00579 -0.00863 0.00000 91 4YY -0.01505 -0.00481 0.00010 0.00523 0.00000 92 4ZZ -0.01098 -0.01246 -0.00429 0.00247 0.00000 93 4XY -0.00046 0.00041 -0.01179 0.00328 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00253 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 96 10 H 1S -0.05465 0.11136 0.25272 -0.14591 0.00000 97 2S -0.00410 0.00499 0.16642 -0.09608 0.00000 98 3PX 0.00714 -0.01427 -0.00436 0.01258 0.00000 99 3PY -0.00412 0.00824 0.01258 0.01017 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.01815 101 11 N 1S -0.00317 0.00720 -0.01355 0.00185 0.00000 102 2S 0.00720 -0.01574 0.03254 0.00013 0.00000 103 2PX 0.01355 -0.03254 0.04785 0.00165 0.00000 104 2PY 0.00185 0.00013 -0.00165 0.00742 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 106 3S 0.00590 -0.01321 0.04142 -0.04610 0.00000 107 3PX 0.00561 -0.01420 0.02274 -0.02128 0.00000 108 3PY 0.00177 -0.00189 0.00694 0.02659 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 110 4XX -0.00230 0.00452 -0.00793 -0.00303 0.00000 111 4YY 0.00078 -0.00166 0.00321 0.00433 0.00000 112 4ZZ 0.00012 -0.00015 0.00098 0.00094 0.00000 113 4XY -0.00043 0.00103 -0.00118 -0.00175 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00540 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 116 12 H 1S -0.00720 0.01598 -0.02796 -0.00861 0.00000 117 2S -0.00582 0.01273 -0.03589 -0.00761 0.00000 118 3PX 0.00046 -0.00099 0.00192 0.00103 0.00000 119 3PY -0.00019 0.00059 -0.00130 -0.00027 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 86 87 88 89 90 86 3S 0.41237 87 3PX -0.01058 0.09579 88 3PY 0.00611 0.00070 0.09660 89 3PZ 0.00000 0.00000 0.00000 0.32849 90 4XX -0.00473 0.00260 -0.00405 0.00000 0.00058 91 4YY -0.00519 -0.00009 0.00260 0.00000 -0.00003 92 4ZZ -0.01232 -0.00183 0.00105 0.00000 0.00016 93 4XY -0.00046 -0.00564 0.00155 0.00000 -0.00024 94 4XZ 0.00000 0.00000 0.00000 -0.00168 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 96 10 H 1S 0.11439 0.11127 -0.06424 0.00000 0.00448 97 2S 0.00484 0.07346 -0.04241 0.00000 0.00385 98 3PX -0.01446 -0.00201 0.00522 0.00000 -0.00006 99 3PY 0.00835 0.00522 0.00401 0.00000 -0.00009 100 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 101 11 N 1S 0.00590 -0.00561 0.00177 0.00000 -0.00230 102 2S -0.01321 0.01420 -0.00189 0.00000 0.00452 103 2PX -0.04142 0.02274 -0.00694 0.00000 0.00793 104 2PY -0.04610 0.02128 0.02659 0.00000 -0.00303 105 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 106 3S -0.01046 0.01784 -0.02233 0.00000 0.00567 107 3PX -0.01784 0.01128 -0.01125 0.00000 0.00364 108 3PY -0.02233 0.01125 0.01980 0.00000 -0.00144 109 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 110 4XX 0.00567 -0.00364 -0.00144 0.00000 -0.00014 111 4YY -0.00280 0.00141 0.00191 0.00000 -0.00013 112 4ZZ -0.00045 0.00057 0.00060 0.00000 -0.00008 113 4XY 0.00116 -0.00072 -0.00113 0.00000 -0.00008 114 4XZ 0.00000 0.00000 0.00000 0.00395 0.00000 115 4YZ 0.00000 0.00000 0.00000 -0.00318 0.00000 116 12 H 1S 0.03461 -0.01974 -0.00811 0.00000 -0.00175 117 2S 0.02305 -0.02052 -0.00625 0.00000 -0.00198 118 3PX 0.00030 0.00023 -0.00014 0.00000 0.00015 119 3PY 0.00024 -0.00018 0.00053 0.00000 -0.00016 120 3PZ 0.00000 0.00000 0.00000 -0.00223 0.00000 91 92 93 94 95 91 4YY 0.00049 92 4ZZ 0.00030 0.00060 93 4XY 0.00015 0.00013 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00003 0.00010 96 10 H 1S -0.00317 -0.00703 -0.00765 0.00000 0.00000 97 2S -0.00127 -0.00251 -0.00512 0.00000 0.00000 98 3PX 0.00025 0.00057 0.00017 0.00000 0.00000 99 3PY -0.00002 -0.00033 -0.00018 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00004 101 11 N 1S 0.00078 0.00012 0.00043 0.00000 0.00000 102 2S -0.00166 -0.00015 -0.00103 0.00000 0.00000 103 2PX -0.00321 -0.00098 -0.00118 0.00000 0.00000 104 2PY 0.00433 0.00094 0.00175 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00540 -0.00380 106 3S -0.00280 -0.00045 -0.00116 0.00000 0.00000 107 3PX -0.00141 -0.00057 -0.00072 0.00000 0.00000 108 3PY 0.00191 0.00060 0.00113 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00395 -0.00318 110 4XX -0.00013 -0.00008 0.00008 0.00000 0.00000 111 4YY 0.00025 0.00005 0.00004 0.00000 0.00000 112 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 113 4XY -0.00004 0.00000 -0.00002 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S -0.00034 0.00016 -0.00001 0.00000 0.00000 117 2S 0.00011 0.00025 0.00050 0.00000 0.00000 118 3PX -0.00010 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00011 0.00004 0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.12062 0.07787 98 3PX -0.01079 -0.00442 0.00093 99 3PY 0.00623 0.00255 -0.00021 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S -0.00720 -0.00582 -0.00046 -0.00019 0.00000 102 2S 0.01598 0.01273 0.00099 0.00059 0.00000 103 2PX 0.02796 0.03589 0.00192 0.00130 0.00000 104 2PY -0.00861 -0.00761 -0.00103 -0.00027 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 106 3S 0.03461 0.02305 -0.00030 0.00024 0.00000 107 3PX 0.01974 0.02052 0.00023 0.00018 0.00000 108 3PY -0.00811 -0.00625 0.00014 0.00053 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 110 4XX -0.00175 -0.00198 -0.00015 -0.00016 0.00000 111 4YY -0.00034 0.00011 0.00010 0.00011 0.00000 112 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 113 4XY 0.00001 -0.00050 -0.00008 -0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 116 12 H 1S -0.01099 -0.01575 -0.00049 -0.00074 0.00000 117 2S -0.01575 -0.01597 -0.00039 -0.00091 0.00000 118 3PX 0.00049 0.00039 0.00008 0.00005 0.00000 119 3PY -0.00074 -0.00091 -0.00005 -0.00005 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.11559 0.38289 103 2PX -0.00934 0.02052 0.50633 104 2PY -0.00539 0.01185 -0.02744 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 106 3S -0.18118 0.39138 0.02265 0.01308 0.00000 107 3PX -0.00389 0.00903 0.21775 -0.00561 0.00000 108 3PY -0.00225 0.00521 -0.00561 0.22422 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.43238 110 4XX -0.01458 -0.00522 -0.00579 -0.00863 0.00000 111 4YY -0.01505 -0.00481 -0.00010 0.00523 0.00000 112 4ZZ -0.01098 -0.01246 0.00429 0.00247 0.00000 113 4XY 0.00046 -0.00041 -0.01179 -0.00328 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00253 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 116 12 H 1S -0.05465 0.11136 -0.25272 -0.14591 0.00000 117 2S -0.00410 0.00499 -0.16642 -0.09608 0.00000 118 3PX -0.00714 0.01427 -0.00436 -0.01258 0.00000 119 3PY -0.00412 0.00824 -0.01258 0.01017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.01815 106 107 108 109 110 106 3S 0.41237 107 3PX 0.01058 0.09579 108 3PY 0.00611 -0.00070 0.09660 109 3PZ 0.00000 0.00000 0.00000 0.32849 110 4XX -0.00473 -0.00260 -0.00405 0.00000 0.00058 111 4YY -0.00519 0.00009 0.00260 0.00000 -0.00003 112 4ZZ -0.01232 0.00183 0.00105 0.00000 0.00016 113 4XY 0.00046 -0.00564 -0.00155 0.00000 0.00024 114 4XZ 0.00000 0.00000 0.00000 0.00168 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 116 12 H 1S 0.11439 -0.11127 -0.06424 0.00000 0.00448 117 2S 0.00484 -0.07346 -0.04241 0.00000 0.00385 118 3PX 0.01446 -0.00201 -0.00522 0.00000 0.00006 119 3PY 0.00835 -0.00522 0.00401 0.00000 -0.00009 120 3PZ 0.00000 0.00000 0.00000 0.01374 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00030 0.00060 113 4XY -0.00015 -0.00013 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00010 116 12 H 1S -0.00317 -0.00703 0.00765 0.00000 0.00000 117 2S -0.00127 -0.00251 0.00512 0.00000 0.00000 118 3PX -0.00025 -0.00057 0.00017 0.00000 0.00000 119 3PY -0.00002 -0.00033 0.00018 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00008 0.00004 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.12062 0.07787 118 3PX 0.01079 0.00442 0.00093 119 3PY 0.00623 0.00255 0.00021 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04689 2 2S -0.00228 0.20677 3 2PX 0.00000 0.00000 0.31595 4 2PY 0.00000 0.00000 0.00000 0.30499 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 6 3S -0.01752 0.09219 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02845 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 10 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 11 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 12 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00205 0.02885 0.06700 0.02233 0.00000 17 2S -0.00446 0.03309 0.07217 0.02406 0.00000 18 3PX -0.00011 0.00116 0.00104 0.00088 0.00000 19 3PY -0.00004 0.00039 0.00088 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 21 3 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 22 2S 0.00000 -0.00038 -0.00008 -0.00130 0.00000 23 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 24 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 26 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 27 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 28 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 30 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 31 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 32 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 33 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00017 0.00000 0.00069 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 42 2S 0.00000 -0.00038 -0.00138 0.00000 0.00000 43 2PX 0.00002 -0.00138 -0.00354 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 3S 0.00001 0.00026 -0.00331 0.00000 0.00000 47 3PX 0.00015 0.00152 -0.00008 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 50 4XX 0.00000 0.00015 0.00083 0.00000 0.00000 51 4YY 0.00000 -0.00002 -0.00008 0.00000 0.00000 52 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00017 0.00063 0.00006 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 62 2S -0.00025 0.00833 0.03026 0.00830 0.00000 63 2PX -0.00124 0.02458 0.04520 0.02218 0.00000 64 2PY -0.00036 0.00673 0.01995 -0.00046 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S -0.00284 0.01760 0.04194 0.00791 0.00000 67 3PX -0.00541 0.03208 0.01652 0.01206 0.00000 68 3PY -0.00212 0.01013 0.01214 -0.00450 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 70 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 71 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 72 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 73 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 76 8 H 1S 0.00000 -0.00062 -0.00096 -0.00095 0.00000 77 2S 0.00028 -0.00353 -0.00464 -0.00484 0.00000 78 3PX 0.00000 0.00006 0.00010 0.00017 0.00000 79 3PY 0.00000 0.00001 0.00004 0.00008 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 9 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 82 2S -0.00025 0.00833 0.00006 0.03850 0.00000 83 2PX 0.00000 0.00005 0.00189 0.00018 0.00000 84 2PY -0.00160 0.03126 0.00005 0.08476 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S -0.00284 0.01760 0.00024 0.04961 0.00000 87 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 88 3PY -0.00755 0.04221 0.00009 0.03732 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 90 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 91 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 92 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 93 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 96 10 H 1S 0.00000 -0.00062 -0.00009 -0.00183 0.00000 97 2S 0.00028 -0.00353 -0.00053 -0.00896 0.00000 98 3PX 0.00000 -0.00002 0.00000 -0.00005 0.00000 99 3PY 0.00000 0.00009 0.00004 0.00039 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 103 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 104 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 107 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 108 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 110 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00002 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.07624 7 3PX 0.00000 0.02303 8 3PY 0.00000 0.00000 0.02057 9 3PZ 0.00000 0.00000 0.00000 0.03347 10 4XX 0.00241 0.00000 0.00000 0.00000 0.00351 11 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 12 4ZZ -0.00307 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 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03037 0.01679 0.00560 0.00000 0.00322 17 2S 0.05219 0.01677 0.00559 0.00000 0.00490 18 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 19 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 21 3 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 22 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 23 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 24 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 25 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 26 3S 0.00338 0.00030 -0.00002 0.00000 0.00013 27 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 28 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 29 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 30 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 31 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 32 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 33 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 36 4 H 1S 0.00008 -0.00005 0.00016 0.00000 0.00000 37 2S 0.00096 -0.00056 0.00145 0.00000 -0.00001 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00001 0.00015 0.00000 0.00000 0.00000 42 2S 0.00026 0.00152 0.00000 0.00000 0.00015 43 2PX -0.00331 -0.00008 0.00000 0.00000 0.00083 44 2PY 0.00000 0.00000 -0.00180 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 46 3S 0.00338 0.00028 0.00000 0.00000 0.00018 47 3PX 0.00028 -0.00177 0.00000 0.00000 0.00039 48 3PY 0.00000 0.00000 -0.00291 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4XX 0.00018 0.00039 0.00000 0.00000 0.00011 51 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00001 52 4ZZ 0.00003 -0.00007 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00008 0.00008 0.00003 0.00000 0.00000 57 2S 0.00096 0.00053 0.00036 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 62 2S -0.00369 -0.00159 -0.00084 0.00000 0.00477 63 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 64 2PY 0.00363 0.00260 0.00055 0.00000 0.00534 65 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 66 3S -0.00959 -0.00367 -0.00198 0.00000 0.00625 67 3PX 0.01108 0.00028 0.00782 0.00000 0.00035 68 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 69 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 70 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 71 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 72 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 73 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 8 H 1S -0.00403 -0.00252 0.00008 0.00000 -0.00017 77 2S -0.00644 -0.00326 0.00016 0.00000 -0.00125 78 3PX 0.00007 0.00000 0.00023 0.00000 0.00000 79 3PY -0.00009 -0.00007 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 9 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 82 2S -0.00369 0.00002 -0.00245 0.00000 -0.00060 83 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 84 2PY 0.01100 -0.00032 0.00406 0.00000 -0.00146 85 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 86 3S -0.00959 0.00004 -0.00569 0.00000 -0.00322 87 3PX -0.00015 0.00969 -0.00001 0.00000 0.00000 88 3PY 0.01788 -0.00035 0.00108 0.00000 -0.00377 89 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 90 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 91 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 92 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 93 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 96 10 H 1S -0.00403 0.00088 -0.00332 0.00000 0.00001 97 2S -0.00644 0.00116 -0.00426 0.00000 0.00037 98 3PX -0.00006 0.00001 -0.00008 0.00000 0.00000 99 3PY 0.00004 0.00015 0.00009 0.00000 -0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 11 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 103 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 104 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 106 3S -0.00159 -0.00039 -0.00013 0.00000 -0.00001 107 3PX -0.00103 -0.00101 -0.00043 0.00000 0.00005 108 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 109 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 110 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 111 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 112 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 113 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00001 0.00006 0.00002 0.00000 0.00000 117 2S 0.00009 0.00046 0.00015 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00350 12 4ZZ -0.00014 0.00100 13 4XY 0.00000 0.00000 0.00347 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 16 2 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 17 2S -0.00331 0.00021 0.00181 0.00000 0.00000 18 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 19 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 21 3 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S -0.00003 0.00001 0.00013 0.00000 0.00000 23 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 24 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 26 3S -0.00021 0.00003 0.00015 0.00000 0.00000 27 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 28 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00002 0.00001 0.00000 0.00000 0.00000 43 2PX -0.00008 0.00001 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 46 3S -0.00010 0.00003 0.00000 0.00000 0.00000 47 3PX -0.00019 -0.00007 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 50 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00001 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 62 2S -0.00072 -0.00030 0.00335 0.00000 0.00000 63 2PX -0.00039 -0.00056 0.00608 0.00000 0.00000 64 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 66 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 67 3PX -0.00001 -0.00156 0.00109 0.00000 0.00000 68 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00377 0.00137 70 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 71 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 8 H 1S 0.00027 0.00000 0.00016 0.00000 0.00000 77 2S 0.00126 0.00011 0.00002 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 82 2S 0.00796 -0.00030 0.00005 0.00000 0.00000 83 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 84 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 86 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 87 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 88 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 90 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 91 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 92 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 93 4XY 0.00001 0.00000 -0.00039 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 10 H 1S -0.00004 0.00000 0.00029 0.00000 0.00000 97 2S -0.00090 0.00011 0.00057 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00001 0.00002 0.00000 0.00000 0.00000 107 3PX -0.00006 0.00002 -0.00005 0.00000 0.00000 108 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21117 17 2S 0.14969 0.26853 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 3 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00017 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00008 0.00096 0.00000 0.00000 0.00000 27 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 28 3PY -0.00003 -0.00048 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 31 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00017 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00008 0.00096 0.00000 0.00000 0.00000 47 3PX 0.00008 0.00053 0.00000 0.00000 0.00000 48 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 63 2PX -0.00013 -0.00702 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 67 3PX -0.00213 -0.01751 0.00009 0.00000 0.00000 68 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00024 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 77 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 78 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 83 2PX -0.00003 -0.00198 0.00000 0.00000 0.00000 84 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 87 3PX -0.00098 -0.00603 0.00000 0.00000 0.00000 88 3PY -0.00110 -0.01131 0.00001 0.00007 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 91 4YY 0.00001 0.00012 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00006 0.00000 0.00000 0.00000 107 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 108 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00001 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 B 1S 2.04689 22 2S -0.00228 0.20677 23 2PX 0.00000 0.00000 0.29951 24 2PY 0.00000 0.00000 0.00000 0.32142 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 26 3S -0.01752 0.09219 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.02553 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 30 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 31 4YY -0.00188 0.00187 0.00000 0.00000 0.00000 32 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00205 0.02885 0.00000 0.08934 0.00000 37 2S -0.00446 0.03309 0.00000 0.09622 0.00000 38 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 39 3PY -0.00014 0.00154 0.00000 0.00244 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 41 5 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 42 2S 0.00000 -0.00038 -0.00061 -0.00077 0.00000 43 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 44 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 47 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 48 3PY 0.00013 -0.00027 -0.00261 -0.00210 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 50 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 51 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 52 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 53 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00017 0.00041 0.00028 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00001 -0.00086 0.00000 -0.00158 0.00000 67 3PX 0.00000 0.00000 -0.00055 0.00000 0.00000 68 3PY 0.00001 -0.00083 0.00000 -0.00087 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00002 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 82 2S -0.00025 0.00833 0.02752 0.01104 0.00000 83 2PX -0.00116 0.02233 0.03773 0.02313 0.00000 84 2PY -0.00044 0.00897 0.02550 0.00052 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S -0.00284 0.01760 0.03260 0.01726 0.00000 87 3PX -0.00590 0.03124 0.01246 0.01448 0.00000 88 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 90 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 91 4YY 0.00000 -0.00007 0.00008 -0.00046 0.00000 92 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 93 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S 0.00000 -0.00062 -0.00182 -0.00009 0.00000 97 2S 0.00028 -0.00353 -0.00906 -0.00043 0.00000 98 3PX 0.00000 0.00006 0.00036 0.00001 0.00000 99 3PY 0.00000 0.00001 0.00004 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 101 11 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 102 2S -0.00025 0.00833 0.02752 0.01104 0.00000 103 2PX -0.00116 0.02233 0.03773 0.02313 0.00000 104 2PY -0.00044 0.00897 0.02550 0.00052 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S -0.00284 0.01760 0.03260 0.01726 0.00000 107 3PX -0.00590 0.03124 0.01246 0.01448 0.00000 108 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 110 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 111 4YY 0.00000 -0.00007 0.00008 -0.00046 0.00000 112 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 113 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S 0.00000 -0.00062 -0.00182 -0.00009 0.00000 117 2S 0.00028 -0.00353 -0.00906 -0.00043 0.00000 118 3PX 0.00000 0.00006 0.00036 0.00001 0.00000 119 3PY 0.00000 0.00001 0.00004 -0.00002 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 26 27 28 29 30 26 3S 0.07624 27 3PX 0.00000 0.01934 28 3PY 0.00000 0.00000 0.02426 29 3PZ 0.00000 0.00000 0.00000 0.03347 30 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 31 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 32 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.03037 0.00000 0.02238 0.00000 -0.00114 37 2S 0.05219 0.00000 0.02235 0.00000 -0.00651 38 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 39 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 40 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 41 5 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 42 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 43 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 44 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 45 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 46 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 47 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 48 3PY -0.00002 -0.00304 0.00001 0.00000 -0.00029 49 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 50 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 51 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 52 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 53 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 56 6 H 1S 0.00008 0.00014 -0.00003 0.00000 0.00000 57 2S 0.00096 0.00137 -0.00048 0.00000 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 63 2PX 0.00000 0.00027 0.00000 0.00000 0.00000 64 2PY -0.00028 0.00000 -0.00112 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 66 3S -0.00159 0.00000 -0.00053 0.00000 0.00000 67 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 3PY -0.00138 0.00000 -0.00193 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 70 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 71 4YY -0.00003 0.00000 0.00017 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 8 H 1S 0.00001 0.00000 0.00009 0.00000 0.00000 77 2S 0.00009 0.00000 0.00061 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 82 2S -0.00369 -0.00208 -0.00036 0.00000 0.00303 83 2PX 0.00916 0.00108 0.00010 0.00000 0.00058 84 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 85 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 86 3S -0.00959 -0.00484 -0.00081 0.00000 0.00519 87 3PX 0.01568 -0.00125 -0.00092 0.00000 0.00050 88 3PY 0.00206 0.00513 0.00745 0.00000 0.00326 89 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 90 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 91 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 92 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 93 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 94 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 96 10 H 1S -0.00403 -0.00201 -0.00043 0.00000 0.00036 97 2S -0.00644 -0.00255 -0.00055 0.00000 0.00072 98 3PX -0.00004 0.00011 -0.00003 0.00000 0.00004 99 3PY 0.00002 0.00004 0.00004 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 101 11 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 102 2S -0.00369 -0.00208 -0.00036 0.00000 0.00303 103 2PX 0.00916 0.00108 0.00010 0.00000 0.00058 104 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 105 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 106 3S -0.00959 -0.00484 -0.00081 0.00000 0.00519 107 3PX 0.01568 -0.00125 -0.00092 0.00000 0.00050 108 3PY 0.00206 0.00513 0.00745 0.00000 0.00326 109 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 110 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 111 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 112 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 113 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 114 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 116 12 H 1S -0.00403 -0.00201 -0.00043 0.00000 0.00036 117 2S -0.00644 -0.00255 -0.00055 0.00000 0.00072 118 3PX -0.00004 0.00011 -0.00003 0.00000 0.00004 119 3PY 0.00002 0.00004 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 31 32 33 34 35 31 4YY 0.00281 32 4ZZ 0.00007 0.00100 33 4XY 0.00000 0.00000 0.00440 34 4XZ 0.00000 0.00000 0.00000 0.00171 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 36 4 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 37 2S 0.00991 0.00021 0.00000 0.00000 0.00000 38 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 39 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00016 0.00001 0.00003 0.00000 0.00000 43 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 44 2PY 0.00059 0.00002 0.00021 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 46 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 47 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 48 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 50 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00003 0.00000 0.00001 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00002 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 68 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 82 2S -0.00005 -0.00030 0.00443 0.00000 0.00000 83 2PX 0.00065 -0.00051 0.00644 0.00000 0.00000 84 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00320 0.00109 86 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 87 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 88 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 90 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 91 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 92 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 93 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 95 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 96 10 H 1S -0.00003 0.00000 -0.00005 0.00000 0.00000 97 2S -0.00052 0.00011 -0.00017 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 101 11 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 102 2S -0.00005 -0.00030 0.00443 0.00000 0.00000 103 2PX 0.00065 -0.00051 0.00644 0.00000 0.00000 104 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00320 0.00109 106 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 107 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 108 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 110 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 111 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 113 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 115 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 116 12 H 1S -0.00003 0.00000 -0.00005 0.00000 0.00000 117 2S -0.00052 0.00011 -0.00017 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 37 38 39 40 36 4 H 1S 0.21117 37 2S 0.14969 0.26853 38 3PX 0.00000 0.00000 0.00002 39 3PY 0.00000 0.00000 0.00000 0.00039 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 41 5 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00017 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00008 0.00096 0.00000 0.00000 0.00000 47 3PX -0.00005 -0.00056 0.00000 0.00000 0.00000 48 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00006 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 83 2PX -0.00003 -0.00148 0.00000 0.00000 0.00000 84 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 87 3PX -0.00001 -0.00246 0.00001 0.00002 0.00000 88 3PY -0.00207 -0.01487 0.00001 0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 91 4YY 0.00003 0.00062 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 93 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 97 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 98 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 103 2PX -0.00003 -0.00148 0.00000 0.00000 0.00000 104 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 107 3PX -0.00001 -0.00246 0.00001 0.00002 0.00000 108 3PY -0.00207 -0.01487 0.00001 0.00003 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 110 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 111 4YY 0.00003 0.00062 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 118 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 B 1S 2.04689 42 2S -0.00228 0.20677 43 2PX 0.00000 0.00000 0.31595 44 2PY 0.00000 0.00000 0.00000 0.30499 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.10990 46 3S -0.01752 0.09219 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.02845 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.03429 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 50 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 51 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 52 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00205 0.02885 0.06700 0.02233 0.00000 57 2S -0.00446 0.03309 0.07217 0.02406 0.00000 58 3PX -0.00011 0.00116 0.00104 0.00088 0.00000 59 3PY -0.00004 0.00039 0.00088 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 61 7 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 62 2S -0.00025 0.00833 0.03026 0.00830 0.00000 63 2PX -0.00124 0.02458 0.04520 0.02218 0.00000 64 2PY -0.00036 0.00673 0.01995 -0.00046 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S -0.00284 0.01760 0.04194 0.00791 0.00000 67 3PX -0.00541 0.03208 0.01652 0.01206 0.00000 68 3PY -0.00212 0.01013 0.01214 -0.00450 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 70 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 71 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 72 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 73 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 76 8 H 1S 0.00000 -0.00062 -0.00096 -0.00095 0.00000 77 2S 0.00028 -0.00353 -0.00464 -0.00484 0.00000 78 3PX 0.00000 0.00006 0.00010 0.00017 0.00000 79 3PY 0.00000 0.00001 0.00004 0.00008 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 83 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 84 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 86 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 87 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 88 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 90 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00002 0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 102 2S -0.00025 0.00833 0.00006 0.03850 0.00000 103 2PX 0.00000 0.00005 0.00189 0.00018 0.00000 104 2PY -0.00160 0.03126 0.00005 0.08476 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S -0.00284 0.01760 0.00024 0.04961 0.00000 107 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 108 3PY -0.00755 0.04221 0.00009 0.03732 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03552 110 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 111 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 112 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 113 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 116 12 H 1S 0.00000 -0.00062 -0.00009 -0.00183 0.00000 117 2S 0.00028 -0.00353 -0.00053 -0.00896 0.00000 118 3PX 0.00000 -0.00002 0.00000 -0.00005 0.00000 119 3PY 0.00000 0.00009 0.00004 0.00039 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 47 48 49 50 46 3S 0.07624 47 3PX 0.00000 0.02303 48 3PY 0.00000 0.00000 0.02057 49 3PZ 0.00000 0.00000 0.00000 0.03347 50 4XX 0.00241 0.00000 0.00000 0.00000 0.00351 51 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 52 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.03037 0.01679 0.00560 0.00000 0.00322 57 2S 0.05219 0.01677 0.00559 0.00000 0.00490 58 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 59 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 60 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 61 7 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 62 2S -0.00369 -0.00159 -0.00084 0.00000 0.00477 63 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 64 2PY 0.00363 0.00260 0.00055 0.00000 0.00534 65 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 66 3S -0.00959 -0.00367 -0.00198 0.00000 0.00625 67 3PX 0.01108 0.00028 0.00782 0.00000 0.00035 68 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 69 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 70 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 71 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 72 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 73 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 76 8 H 1S -0.00403 -0.00252 0.00008 0.00000 -0.00017 77 2S -0.00644 -0.00326 0.00016 0.00000 -0.00125 78 3PX 0.00007 0.00000 0.00023 0.00000 0.00000 79 3PY -0.00009 -0.00007 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 81 9 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 83 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 84 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 86 3S -0.00159 -0.00039 -0.00013 0.00000 -0.00001 87 3PX -0.00103 -0.00101 -0.00043 0.00000 0.00005 88 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 89 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 90 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 91 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 92 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 93 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00001 0.00006 0.00002 0.00000 0.00000 97 2S 0.00009 0.00046 0.00015 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 102 2S -0.00369 0.00002 -0.00245 0.00000 -0.00060 103 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 104 2PY 0.01100 -0.00032 0.00406 0.00000 -0.00146 105 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 106 3S -0.00959 0.00004 -0.00569 0.00000 -0.00322 107 3PX -0.00015 0.00969 -0.00001 0.00000 0.00000 108 3PY 0.01788 -0.00035 0.00108 0.00000 -0.00377 109 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 110 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 111 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 112 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 113 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 116 12 H 1S -0.00403 0.00088 -0.00332 0.00000 0.00001 117 2S -0.00644 0.00116 -0.00426 0.00000 0.00037 118 3PX -0.00006 0.00001 -0.00008 0.00000 0.00000 119 3PY 0.00004 0.00015 0.00009 0.00000 -0.00001 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 51 52 53 54 55 51 4YY 0.00350 52 4ZZ -0.00014 0.00100 53 4XY 0.00000 0.00000 0.00347 54 4XZ 0.00000 0.00000 0.00000 0.00093 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 56 6 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 57 2S -0.00331 0.00021 0.00181 0.00000 0.00000 58 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 59 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 61 7 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 62 2S -0.00072 -0.00030 0.00335 0.00000 0.00000 63 2PX -0.00039 -0.00056 0.00608 0.00000 0.00000 64 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 66 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 67 3PX -0.00001 -0.00156 0.00109 0.00000 0.00000 68 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00377 0.00137 70 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 71 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 72 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 76 8 H 1S 0.00027 0.00000 0.00016 0.00000 0.00000 77 2S 0.00126 0.00011 0.00002 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00001 0.00002 0.00000 0.00000 0.00000 87 3PX -0.00006 0.00002 -0.00005 0.00000 0.00000 88 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 102 2S 0.00796 -0.00030 0.00005 0.00000 0.00000 103 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 104 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 106 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 107 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 108 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 110 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 111 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 112 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 113 4XY 0.00001 0.00000 -0.00039 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 12 H 1S -0.00004 0.00000 0.00029 0.00000 0.00000 117 2S -0.00090 0.00011 0.00057 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 57 58 59 60 56 6 H 1S 0.21117 57 2S 0.14969 0.26853 58 3PX 0.00000 0.00000 0.00030 59 3PY 0.00000 0.00000 0.00000 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 7 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 62 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 63 2PX -0.00013 -0.00702 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 -0.00863 0.00002 0.00000 0.00000 67 3PX -0.00213 -0.01751 0.00009 0.00000 0.00000 68 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 70 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00024 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 77 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 78 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 79 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.00006 0.00000 0.00000 0.00000 87 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00001 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00170 0.00000 0.00000 0.00000 103 2PX -0.00003 -0.00198 0.00000 0.00000 0.00000 104 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00123 -0.00863 -0.00001 0.00003 0.00000 107 3PX -0.00098 -0.00603 0.00000 0.00000 0.00000 108 3PY -0.00110 -0.01131 0.00001 0.00007 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 110 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 111 4YY 0.00001 0.00012 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 113 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 117 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 N 1S 2.06025 62 2S -0.02569 0.38289 63 2PX 0.00000 0.00000 0.55386 64 2PY 0.00000 0.00000 0.00000 0.49049 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 66 3S -0.03114 0.30352 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.11812 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11139 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.22453 70 4XX -0.00077 -0.00293 0.00000 0.00000 0.00000 71 4YY -0.00072 -0.00345 0.00000 0.00000 0.00000 72 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00192 0.02938 0.00000 0.09616 0.00000 77 2S -0.00033 0.00212 0.00000 0.03744 0.00000 78 3PX 0.00000 0.00000 0.00264 0.00000 0.00000 79 3PY -0.00045 0.00537 0.00000 0.00449 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 83 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 84 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 86 3S 0.00001 -0.00031 0.00029 -0.00154 0.00000 87 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 88 3PY 0.00003 -0.00077 0.00085 -0.00186 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00004 0.00007 0.00010 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 103 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 104 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00031 0.00029 -0.00154 0.00000 107 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 108 3PY 0.00003 -0.00077 0.00085 -0.00186 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00004 0.00007 0.00010 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.41237 67 3PX 0.00000 0.09701 68 3PY 0.00000 0.00000 0.09538 69 3PZ 0.00000 0.00000 0.00000 0.32849 70 4XX -0.00363 0.00000 0.00000 0.00000 0.00075 71 4YY -0.00302 0.00000 0.00000 0.00000 -0.00011 72 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.04684 0.00000 0.07122 0.00000 -0.00102 77 2S 0.00342 0.00000 0.04549 0.00000 -0.00146 78 3PX 0.00000 0.00171 0.00000 0.00000 0.00000 79 3PY 0.00357 0.00000 0.00036 0.00000 -0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 81 9 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 82 2S -0.00031 -0.00021 -0.00090 0.00000 0.00000 83 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 84 2PY -0.00033 0.00054 -0.00109 0.00000 -0.00001 85 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 86 3S -0.00110 0.00116 -0.00513 0.00000 -0.00004 87 3PX -0.00315 -0.00024 -0.00155 0.00000 0.00004 88 3PY -0.00083 0.00306 -0.00335 0.00000 -0.00013 89 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 90 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 91 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 92 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 93 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 96 10 H 1S 0.00004 0.00005 0.00005 0.00000 0.00000 97 2S 0.00057 0.00061 0.00072 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 102 2S -0.00031 -0.00021 -0.00090 0.00000 0.00000 103 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 104 2PY -0.00033 0.00054 -0.00109 0.00000 -0.00001 105 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 106 3S -0.00110 0.00116 -0.00513 0.00000 -0.00004 107 3PX -0.00315 -0.00024 -0.00155 0.00000 0.00004 108 3PY -0.00083 0.00306 -0.00335 0.00000 -0.00013 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 111 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 112 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 113 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 116 12 H 1S 0.00004 0.00005 0.00005 0.00000 0.00000 117 2S 0.00057 0.00061 0.00072 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00093 72 4ZZ 0.00003 0.00060 73 4XY 0.00000 0.00000 0.00025 74 4XZ 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 76 8 H 1S 0.00430 -0.00103 0.00000 0.00000 0.00000 77 2S 0.00293 -0.00096 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 79 3PY 0.00006 -0.00010 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 0.00000 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 87 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 88 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 107 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 108 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21648 77 2S 0.07940 0.07787 78 3PX 0.00000 0.00000 0.00056 79 3PY 0.00000 0.00000 0.00000 0.00105 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 81 9 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00004 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00004 0.00057 0.00000 0.00000 0.00000 87 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 88 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 108 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 N 1S 2.06025 82 2S -0.02569 0.38289 83 2PX 0.00000 0.00000 0.50633 84 2PY 0.00000 0.00000 0.00000 0.53802 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 86 3S -0.03114 0.30352 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.11644 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.22453 90 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 91 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 92 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00192 0.02938 0.07212 0.02404 0.00000 97 2S -0.00033 0.00212 0.02808 0.00936 0.00000 98 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 99 3PY -0.00011 0.00134 0.00293 0.00017 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 103 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 3S 0.00001 -0.00031 -0.00125 0.00000 0.00000 107 3PX 0.00005 -0.00111 -0.00199 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00093 110 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00004 0.00017 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3S 0.41237 87 3PX 0.00000 0.09579 88 3PY 0.00000 0.00000 0.09660 89 3PZ 0.00000 0.00000 0.00000 0.32849 90 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 91 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 92 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 93 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.04684 0.05341 0.01780 0.00000 0.00190 97 2S 0.00342 0.03412 0.01137 0.00000 0.00168 98 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 99 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 100 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 101 11 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 102 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 103 2PX -0.00125 -0.00199 0.00000 0.00000 0.00005 104 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 106 3S -0.00110 -0.00397 0.00000 0.00000 0.00031 107 3PX -0.00397 -0.00415 0.00000 0.00000 0.00055 108 3PY 0.00000 0.00000 0.00208 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 111 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 112 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 117 2S 0.00057 0.00127 0.00006 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00049 92 4ZZ 0.00010 0.00060 93 4XY 0.00000 0.00000 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 97 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 98 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21648 97 2S 0.07940 0.07787 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02569 0.38289 103 2PX 0.00000 0.00000 0.50633 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 106 3S -0.03114 0.30352 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11644 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22453 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00192 0.02938 0.07212 0.02404 0.00000 117 2S -0.00033 0.00212 0.02808 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41237 107 3PX 0.00000 0.09579 108 3PY 0.00000 0.00000 0.09660 109 3PZ 0.00000 0.00000 0.00000 0.32849 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04684 0.05341 0.01780 0.00000 0.00190 117 2S 0.00342 0.03412 0.01137 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07940 0.07787 118 3PX 0.00000 0.00000 0.00093 119 3PY 0.00000 0.00000 0.00000 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54679 3 2PX 0.63451 4 2PY 0.61138 5 2PZ 0.25170 6 3S 0.24548 7 3PX 0.09918 8 3PY 0.05927 9 3PZ 0.16725 10 4XX 0.02598 11 4YY 0.02927 12 4ZZ -0.02133 13 4XY 0.02978 14 4XZ 0.00820 15 4YZ 0.01361 16 2 H 1S 0.52872 17 2S 0.55192 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54679 23 2PX 0.59981 24 2PY 0.64608 25 2PZ 0.25170 26 3S 0.24548 27 3PX 0.03931 28 3PY 0.11914 29 3PZ 0.16725 30 4XX 0.02927 31 4YY 0.02269 32 4ZZ -0.02133 33 4XY 0.03308 34 4XZ 0.01632 35 4YZ 0.00550 36 4 H 1S 0.52872 37 2S 0.55192 38 3PX 0.00042 39 3PY 0.00513 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54679 43 2PX 0.63451 44 2PY 0.61138 45 2PZ 0.25170 46 3S 0.24548 47 3PX 0.09918 48 3PY 0.05927 49 3PZ 0.16725 50 4XX 0.02598 51 4YY 0.02927 52 4ZZ -0.02133 53 4XY 0.02978 54 4XZ 0.00820 55 4YZ 0.01361 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00395 59 3PY 0.00160 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77183 63 2PX 0.88751 64 2PY 0.80681 65 2PZ 0.86380 66 3S 0.79848 67 3PX 0.33518 68 3PY 0.34998 69 3PZ 0.68623 70 4XX -0.00295 71 4YY -0.00372 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20149 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77183 83 2PX 0.82698 84 2PY 0.86733 85 2PZ 0.86380 86 3S 0.79848 87 3PX 0.34628 88 3PY 0.33888 89 3PZ 0.68623 90 4XX -0.00543 91 4YY -0.00504 92 4ZZ -0.01870 93 4XY 0.00684 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20149 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.82698 104 2PY 0.86733 105 2PZ 0.86380 106 3S 0.79848 107 3PX 0.34628 108 3PY 0.33888 109 3PZ 0.68623 110 4XX -0.00543 111 4YY -0.00504 112 4ZZ -0.01870 113 4XY 0.00684 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20149 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477789 0.383125 -0.009026 0.002907 -0.009026 0.002907 2 H 0.383125 0.779541 0.002907 -0.000098 0.002907 -0.000098 3 B -0.009026 0.002907 3.477789 0.383125 -0.009026 0.002907 4 H 0.002907 -0.000098 0.383125 0.779541 0.002907 -0.000098 5 B -0.009026 0.002907 -0.009026 0.002907 3.477789 0.383125 6 H 0.002907 -0.000098 0.002907 -0.000098 0.383125 0.779541 7 N 0.460246 -0.037311 -0.017049 -0.000062 0.460246 -0.037311 8 H -0.030054 -0.003448 0.000833 0.000008 -0.030054 -0.003448 9 N 0.460246 -0.037311 0.460246 -0.037311 -0.017049 -0.000062 10 H -0.030054 -0.003448 -0.030054 -0.003448 0.000833 0.000008 11 N -0.017049 -0.000062 0.460246 -0.037311 0.460246 -0.037311 12 H 0.000833 0.000008 -0.030054 -0.003448 -0.030054 -0.003448 7 8 9 10 11 12 1 B 0.460246 -0.030054 0.460246 -0.030054 -0.017049 0.000833 2 H -0.037311 -0.003448 -0.037311 -0.003448 -0.000062 0.000008 3 B -0.017049 0.000833 0.460246 -0.030054 0.460246 -0.030054 4 H -0.000062 0.000008 -0.037311 -0.003448 -0.037311 -0.003448 5 B 0.460246 -0.030054 -0.017049 0.000833 0.460246 -0.030054 6 H -0.037311 -0.003448 -0.000062 0.000008 -0.037311 -0.003448 7 N 6.334753 0.356189 -0.026697 0.002245 -0.026697 0.002245 8 H 0.356189 0.455345 0.002245 -0.000108 0.002245 -0.000108 9 N -0.026697 0.002245 6.334753 0.356189 -0.026697 0.002245 10 H 0.002245 -0.000108 0.356189 0.455345 0.002245 -0.000108 11 N -0.026697 0.002245 -0.026697 0.002245 6.334753 0.356189 12 H 0.002245 -0.000108 0.002245 -0.000108 0.356189 0.455345 Mulliken charges: 1 1 B 0.307156 2 H -0.086712 3 B 0.307156 4 H -0.086712 5 B 0.307156 6 H -0.086712 7 N -0.470799 8 H 0.250354 9 N -0.470799 10 H 0.250354 11 N -0.470799 12 H 0.250354 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220445 3 B 0.220445 5 B 0.220445 7 N -0.220445 9 N -0.220445 11 N -0.220445 APT charges: 1 1 B 0.837923 2 H -0.206388 3 B 0.837916 4 H -0.206382 5 B 0.837923 6 H -0.206388 7 N -0.820401 8 H 0.188817 9 N -0.820355 10 H 0.188808 11 N -0.820355 12 H 0.188808 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631535 3 B 0.631534 5 B 0.631535 7 N -0.631584 9 N -0.631547 11 N -0.631547 Electronic spatial extent (au): = 476.1779 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= -33.2443 YY= -33.2443 ZZ= -36.8201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1920 YY= 1.1920 ZZ= -2.3839 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3880 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3880 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8428 YYYY= -303.8428 ZZZZ= -36.6026 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2809 XXZZ= -61.7450 YYZZ= -61.7450 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977639288178D+02 E-N=-9.595318220600D+02 KE= 2.403816856740D+02 Symmetry A1 KE= 1.512558061343D+02 Symmetry A2 KE= 2.950953289709D+00 Symmetry B1 KE= 8.093772620564D+01 Symmetry B2 KE= 5.237200044294D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315433 21.954821 2 (E')--O -14.315433 21.954821 3 (A1')--O -14.315430 21.954752 4 (A1')--O -6.746760 10.796636 5 (E')--O -6.746752 10.794913 6 (E')--O -6.746752 10.794913 7 (A1')--O -0.888583 1.825051 8 (E')--O -0.835149 1.979309 9 (E')--O -0.835149 1.979309 10 (A1')--O -0.551339 1.276475 11 (E')--O -0.524581 1.473367 12 (E')--O -0.524581 1.473367 13 (E')--O -0.433975 1.481343 14 (E')--O -0.433975 1.481343 15 (A2')--O -0.432020 1.596742 16 (A1')--O -0.386463 0.902868 17 (A2")--O -0.361351 1.143123 18 (E')--O -0.319960 1.188368 19 (E')--O -0.319960 1.188368 20 (E")--O -0.275918 1.475477 21 (E")--O -0.275918 1.475477 22 (E")--V 0.024242 1.053015 23 (E")--V 0.024242 1.053015 24 (A1')--V 0.089551 1.039755 25 (E')--V 0.118255 1.085488 26 (E')--V 0.118255 1.085488 27 (A2")--V 0.125032 1.392386 28 (A1')--V 0.169009 1.091901 29 (E')--V 0.196422 1.111718 30 (E')--V 0.196422 1.111718 31 (A2')--V 0.242490 0.752661 32 (E')--V 0.271811 1.069664 33 (E')--V 0.271811 1.069664 34 (A1')--V 0.287051 1.026933 35 (E')--V 0.345753 1.607463 36 (E')--V 0.345753 1.607463 37 (A2")--V 0.421088 1.588795 38 (E')--V 0.455010 1.253733 39 (E')--V 0.455010 1.253733 40 (E")--V 0.479114 1.516977 41 (E")--V 0.479114 1.516977 42 (A1')--V 0.500930 1.391353 43 (E')--V 0.553100 2.133236 44 (E')--V 0.553100 2.133236 45 (A1')--V 0.636958 3.008342 46 (A2')--V 0.670330 2.914184 47 (E')--V 0.763923 2.072850 48 (E')--V 0.763923 2.072850 49 (E")--V 0.790221 2.857703 50 (E")--V 0.790221 2.857703 51 (E')--V 0.837998 2.553242 52 (E')--V 0.837998 2.553242 53 (A1')--V 0.874159 1.920774 54 (A2")--V 0.880265 2.876455 55 (A1')--V 0.885078 2.852749 56 (E')--V 0.889075 2.602070 57 (E')--V 0.889075 2.602070 58 (A2')--V 1.020873 2.261282 59 (E')--V 1.072340 2.407347 60 (E')--V 1.072340 2.407347 61 (A1")--V 1.093489 2.039238 62 (A1')--V 1.110703 2.632541 63 (A2")--V 1.129073 2.032661 64 (E")--V 1.209574 2.101159 65 (E")--V 1.209574 2.101159 66 (E')--V 1.247181 2.312939 67 (E')--V 1.247181 2.312939 68 (E")--V 1.308673 2.291616 69 (E")--V 1.308673 2.291616 70 (A1')--V 1.310383 2.176973 71 (E')--V 1.421781 2.745419 72 (E')--V 1.421781 2.745419 73 (A1')--V 1.498563 2.514660 74 (A2')--V 1.662946 3.325928 75 (E')--V 1.744913 3.159570 76 (E')--V 1.744913 3.159570 77 (E')--V 1.802701 3.024167 78 (E')--V 1.802701 3.024167 79 (E")--V 1.847985 2.817958 80 (E")--V 1.847985 2.817958 81 (A2")--V 1.914075 2.886440 82 (E')--V 1.932888 3.310704 83 (E')--V 1.932888 3.310704 84 (A1')--V 1.989138 3.270115 85 (E")--V 2.148881 3.311449 86 (E")--V 2.148881 3.311449 87 (A2')--V 2.299283 3.604311 88 (A2")--V 2.325119 3.124046 89 (E')--V 2.330799 3.548242 90 (E')--V 2.330799 3.548242 91 (E")--V 2.347270 3.141211 92 (E")--V 2.347270 3.141211 93 (A1')--V 2.356557 3.796496 94 (E')--V 2.377049 3.711591 95 (E')--V 2.377049 3.711591 96 (A2')--V 2.441115 3.419609 97 (A1")--V 2.472679 3.627631 98 (E')--V 2.496358 3.784137 99 (E')--V 2.496358 3.784137 100 (E")--V 2.598397 3.553966 101 (E")--V 2.598397 3.553966 102 (E')--V 2.711367 4.140892 103 (E')--V 2.711367 4.140892 104 (A2")--V 2.735335 3.729432 105 (E')--V 2.900638 4.502491 106 (E')--V 2.900638 4.502491 107 (A1')--V 2.901546 4.661593 108 (A2')--V 3.113155 4.564125 109 (E')--V 3.148179 4.609148 110 (E')--V 3.148179 4.609148 111 (A1')--V 3.152349 5.006061 112 (E')--V 3.442428 5.692291 113 (E')--V 3.442428 5.692291 114 (A1')--V 3.565594 6.696949 115 (E')--V 3.629349 7.638035 116 (E')--V 3.629349 7.638035 117 (A1')--V 4.020548 7.867995 118 (E')--V 4.166250 9.795711 119 (E')--V 4.166250 9.795711 120 (A1')--V 4.313659 8.870637 Total kinetic energy from orbitals= 2.403816856740D+02 Exact polarizability: 62.440 0.000 62.438 0.000 0.000 27.639 Approx polarizability: 84.815 0.000 84.815 0.000 0.000 40.290 ******************************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: Borazine freq Optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65176 2 B 1 S Val( 2S) 0.62936 0.07011 3 B 1 S Ryd( 3S) 0.00092 0.77048 4 B 1 S Ryd( 4S) 0.00018 3.13982 5 B 1 px Val( 2p) 0.68986 0.19766 6 B 1 px Ryd( 3p) 0.00365 0.57864 7 B 1 py Val( 2p) 0.54929 0.19365 8 B 1 py Ryd( 3p) 0.00446 0.49236 9 B 1 pz Val( 2p) 0.37020 0.01430 10 B 1 pz Ryd( 3p) 0.00048 0.44323 11 B 1 dxy Ryd( 3d) 0.00150 2.20045 12 B 1 dxz Ryd( 3d) 0.00072 1.52600 13 B 1 dyz Ryd( 3d) 0.00102 1.56186 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08673 15 B 1 dz2 Ryd( 3d) 0.00050 1.90444 16 H 2 S Val( 1S) 1.07583 0.00995 17 H 2 S Ryd( 2S) 0.00025 0.73750 18 H 2 px Ryd( 2p) 0.00032 2.82223 19 H 2 py Ryd( 2p) 0.00011 2.54037 20 H 2 pz Ryd( 2p) 0.00001 2.22595 21 B 3 S Cor( 1S) 1.99917 -6.65176 22 B 3 S Val( 2S) 0.62936 0.07011 23 B 3 S Ryd( 3S) 0.00092 0.77048 24 B 3 S Ryd( 4S) 0.00018 3.13982 25 B 3 px Val( 2p) 0.47901 0.19164 26 B 3 px Ryd( 3p) 0.00486 0.44922 27 B 3 py Val( 2p) 0.76015 0.19967 28 B 3 py Ryd( 3p) 0.00325 0.62178 29 B 3 pz Val( 2p) 0.37020 0.01430 30 B 3 pz Ryd( 3p) 0.00048 0.44323 31 B 3 dxy Ryd( 3d) 0.00191 2.02987 32 B 3 dxz Ryd( 3d) 0.00118 1.57979 33 B 3 dyz Ryd( 3d) 0.00057 1.50807 34 B 3 dx2y2 Ryd( 3d) 0.00136 2.25731 35 B 3 dz2 Ryd( 3d) 0.00050 1.90444 36 H 4 S Val( 1S) 1.07583 0.00995 37 H 4 S Ryd( 2S) 0.00025 0.73750 38 H 4 px Ryd( 2p) 0.00001 2.39944 39 H 4 py Ryd( 2p) 0.00042 2.96316 40 H 4 pz Ryd( 2p) 0.00001 2.22595 41 B 5 S Cor( 1S) 1.99917 -6.65176 42 B 5 S Val( 2S) 0.62936 0.07011 43 B 5 S Ryd( 3S) 0.00092 0.77048 44 B 5 S Ryd( 4S) 0.00018 3.13982 45 B 5 px Val( 2p) 0.68986 0.19766 46 B 5 px Ryd( 3p) 0.00365 0.57864 47 B 5 py Val( 2p) 0.54929 0.19365 48 B 5 py Ryd( 3p) 0.00446 0.49236 49 B 5 pz Val( 2p) 0.37020 0.01430 50 B 5 pz Ryd( 3p) 0.00048 0.44323 51 B 5 dxy Ryd( 3d) 0.00150 2.20045 52 B 5 dxz Ryd( 3d) 0.00072 1.52600 53 B 5 dyz Ryd( 3d) 0.00102 1.56186 54 B 5 dx2y2 Ryd( 3d) 0.00177 2.08673 55 B 5 dz2 Ryd( 3d) 0.00050 1.90444 56 H 6 S Val( 1S) 1.07583 0.00995 57 H 6 S Ryd( 2S) 0.00025 0.73750 58 H 6 px Ryd( 2p) 0.00032 2.82223 59 H 6 py Ryd( 2p) 0.00011 2.54037 60 H 6 pz Ryd( 2p) 0.00001 2.22595 61 N 7 S Cor( 1S) 1.99943 -14.13055 62 N 7 S Val( 2S) 1.38319 -0.58955 63 N 7 S Ryd( 3S) 0.00034 1.59056 64 N 7 S Ryd( 4S) 0.00002 3.78993 65 N 7 px Val( 2p) 1.60176 -0.28169 66 N 7 px Ryd( 3p) 0.00094 1.15465 67 N 7 py Val( 2p) 1.48618 -0.22331 68 N 7 py Ryd( 3p) 0.00238 1.28113 69 N 7 pz Val( 2p) 1.62700 -0.22312 70 N 7 pz Ryd( 3p) 0.00005 0.82008 71 N 7 dxy Ryd( 3d) 0.00014 2.54174 72 N 7 dxz Ryd( 3d) 0.00004 1.98348 73 N 7 dyz Ryd( 3d) 0.00007 1.94399 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73184 75 N 7 dz2 Ryd( 3d) 0.00040 2.36156 76 H 8 S Val( 1S) 0.56576 0.16528 77 H 8 S Ryd( 2S) 0.00101 0.62905 78 H 8 px Ryd( 2p) 0.00035 2.51081 79 H 8 py Ryd( 2p) 0.00053 3.09285 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13055 82 N 9 S Val( 2S) 1.38319 -0.58955 83 N 9 S Ryd( 3S) 0.00034 1.59056 84 N 9 S Ryd( 4S) 0.00002 3.78993 85 N 9 px Val( 2p) 1.51507 -0.23791 86 N 9 px Ryd( 3p) 0.00202 1.24951 87 N 9 py Val( 2p) 1.57286 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18627 89 N 9 pz Val( 2p) 1.62700 -0.22312 90 N 9 pz Ryd( 3p) 0.00005 0.82008 91 N 9 dxy Ryd( 3d) 0.00033 2.68431 92 N 9 dxz Ryd( 3d) 0.00006 1.95386 93 N 9 dyz Ryd( 3d) 0.00005 1.97361 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58927 95 N 9 dz2 Ryd( 3d) 0.00040 2.36156 96 H 10 S Val( 1S) 0.56576 0.16528 97 H 10 S Ryd( 2S) 0.00101 0.62905 98 H 10 px Ryd( 2p) 0.00049 2.94734 99 H 10 py Ryd( 2p) 0.00040 2.65632 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13055 102 N 11 S Val( 2S) 1.38319 -0.58955 103 N 11 S Ryd( 3S) 0.00034 1.59056 104 N 11 S Ryd( 4S) 0.00002 3.78993 105 N 11 px Val( 2p) 1.51507 -0.23791 106 N 11 px Ryd( 3p) 0.00202 1.24951 107 N 11 py Val( 2p) 1.57286 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18627 109 N 11 pz Val( 2p) 1.62700 -0.22312 110 N 11 pz Ryd( 3p) 0.00005 0.82008 111 N 11 dxy Ryd( 3d) 0.00033 2.68431 112 N 11 dxz Ryd( 3d) 0.00006 1.95386 113 N 11 dyz Ryd( 3d) 0.00005 1.97361 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58927 115 N 11 dz2 Ryd( 3d) 0.00040 2.36156 116 H 12 S Val( 1S) 0.56576 0.16528 117 H 12 S Ryd( 2S) 0.00101 0.62905 118 H 12 px Ryd( 2p) 0.00049 2.94734 119 H 12 py Ryd( 2p) 0.00040 2.65632 120 H 12 pz Ryd( 2p) 0.00039 2.26812 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74690 1.99917 2.23872 0.01521 4.25310 H 2 -0.07652 0.00000 1.07583 0.00069 1.07652 B 3 0.74690 1.99917 2.23872 0.01521 4.25310 H 4 -0.07652 0.00000 1.07583 0.00069 1.07652 B 5 0.74690 1.99917 2.23872 0.01521 4.25310 H 6 -0.07652 0.00000 1.07583 0.00069 1.07652 N 7 -1.10233 1.99943 6.09813 0.00478 8.10233 H 8 0.43195 0.00000 0.56576 0.00228 0.56805 N 9 -1.10233 1.99943 6.09813 0.00478 8.10233 H 10 0.43195 0.00000 0.56576 0.00228 0.56805 N 11 -1.10233 1.99943 6.09813 0.00478 8.10233 H 12 0.43195 0.00000 0.56576 0.00228 0.56805 ======================================================================= * Total * 0.00000 11.99579 29.93531 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93531 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.71) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) 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 40.69802 1.30198 6 12 0 3 3 3 0.03 2(2) 1.90 40.69802 1.30198 6 12 0 3 3 3 0.03 3(1) 1.80 41.27956 0.72044 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28377 ( 97.613% of 30) ================== ============================ Total Lewis 41.27956 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67718 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72044 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 3. (1.82088) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 7. (1.82088) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0387 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82088) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0607 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 0.7606 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.7606 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0479 23. (0.00272) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0118 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2763 0.0000 0.0000 0.1595 0.0306 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0159 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0067 -0.1170 0.0038 -0.0676 0.0000 0.0000 -0.2924 0.0000 0.0000 -0.1688 0.0135 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 -0.5150 -0.3186 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 32. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0175 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 34. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0479 37. (0.00272) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3190 0.0306 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0184 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 0.0135 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 -0.0184 0.6053 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 44. (0.00000) RY*( 9) B 3 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0479 51. (0.00272) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0068 0.0000 0.0000 0.0118 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8696 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.70%)p 0.03( 3.03%)d 0.12( 10.27%) 0.0000 0.0145 0.9310 0.0055 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2763 0.0000 0.0000 0.1595 0.0306 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0159 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1350 0.9215 -0.0067 0.1170 0.0038 -0.0676 0.0000 0.0000 0.2924 0.0000 0.0000 -0.1688 0.0135 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7958 0.0000 0.5334 -0.2867 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.72%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.79%)d 1.72( 63.21%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 60. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 62. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.48%)d 9.44( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0001 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8797 0.1927 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3794 -0.2092 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 72. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 73. (0.00001) RY*(10) N 7 s( 5.35%)p 0.01( 0.04%)d17.69( 94.61%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1195 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.95( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.48%)d 9.44( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 0.0034 0.8328 -0.0020 -0.4808 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1303 -0.0001 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8797 0.1927 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3286 0.0000 0.0000 0.1897 -0.2092 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 86. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.23%)d 5.99( 79.50%) 87. (0.00001) RY*(10) N 9 s( 5.29%)p 0.01( 0.03%)d17.88( 94.67%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -0.0598 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.95( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.48%)d 9.44( 6.80%) 0.0000 -0.0249 0.0790 -0.0185 -0.0034 -0.8328 -0.0020 -0.4808 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1303 -0.0001 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8797 0.1927 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3286 0.0000 0.0000 0.1897 -0.2092 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 100. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.23%)d 5.99( 79.50%) 101. (0.00001) RY*(10) N 11 s( 5.29%)p 0.01( 0.03%)d17.88( 94.67%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.95( 98.48%) 106. (0.00614) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 108. (0.17644) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7812 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 9 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4435 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 112. (0.17644) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0387 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4435 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 116. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7812 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17644) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0607 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 118. (0.01235) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.0000 0.0000 -0.8783 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01235) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 -0.7606 -0.0113 0.4392 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 120. (0.01235) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.81%)p 3.38( 77.16%)d 0.00( 0.03%) -0.0002 0.4775 -0.0113 0.0006 -0.7606 -0.0113 -0.4392 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 3. BD ( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 9 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 6. BD ( 1) B 3 - N 9 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 7. BD ( 2) B 3 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 10. BD ( 1) B 5 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 11. BD ( 1) B 5 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 12. BD ( 2) B 5 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 11 90.0 271.4 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 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 9 3.39 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.39 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.12 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /116. BD*( 1) B 5 - N 11 0.64 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /117. BD*( 2) B 5 - N 11 37.57 0.33 0.100 4. BD ( 1) B 1 - N 9 / 37. RY*( 2) B 3 1.29 1.12 0.034 4. BD ( 1) B 1 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /113. BD*( 1) B 3 - N 11 0.64 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 9 3.39 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 11 3.39 0.91 0.050 6. BD ( 1) B 3 - N 9 / 23. RY*( 2) B 1 1.29 1.12 0.034 6. BD ( 1) B 3 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /107. BD*( 1) B 1 - N 7 0.64 1.19 0.025 6. BD ( 1) B 3 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 9 / 28. RY*( 7) B 1 1.18 1.08 0.033 7. BD ( 2) B 3 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 7. BD ( 2) B 3 - N 9 /108. BD*( 2) B 1 - N 7 37.57 0.33 0.100 7. BD ( 2) B 3 - N 9 /112. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.12 0.034 8. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 7 0.64 1.19 0.025 8. BD ( 1) B 3 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.39 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 11 3.39 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.12 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /109. BD*( 1) B 1 - N 9 0.64 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.12 0.034 11. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 9 0.64 1.19 0.025 11. BD ( 1) B 5 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 42. RY*( 7) B 3 1.18 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /112. BD*( 2) B 3 - N 9 37.57 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.94 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.94 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.61 0.75 0.104 112. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.61 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40391 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68880 115(g),119(v),118(g),114(v) 51(v),116(v) 3. BD ( 2) B 1 - N 7 1.82088 -0.27141 117(v),56(v),52(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68880 111(g),118(v),119(g),110(v) 37(v),113(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40391 109(v),116(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68880 109(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 2) B 3 - N 9 1.82088 -0.27141 108(v),28(v),24(v),89(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68880 116(g),119(v),120(g),114(v) 51(v),115(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40391 107(v),113(v),64(v),92(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68880 107(g),120(v),118(g),106(v) 23(v),109(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68880 113(g),118(v),120(g),110(v) 37(v),111(v) 12. BD ( 2) B 5 - N 11 1.82088 -0.27141 112(v),42(v),38(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61476 109(v),116(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61476 107(v),113(v),109(g),111(g) 22(v),36(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61476 111(v),115(v),113(g),116(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65239 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65239 109(v),116(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65239 107(v),113(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13089 23(v),51(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13089 23(v),37(v),109(g),111(g) 21. CR ( 1) N 11 1.99943 -14.13089 37(v),51(v),113(g),116(g) 22. RY*( 1) B 1 0.00332 0.91859 23. RY*( 2) B 1 0.00272 0.42624 24. RY*( 3) B 1 0.00202 1.57578 25. RY*( 4) B 1 0.00072 0.92334 26. RY*( 5) B 1 0.00042 2.00914 27. RY*( 6) B 1 0.00021 2.78020 28. RY*( 7) B 1 0.00012 0.80966 29. RY*( 8) B 1 0.00000 2.16593 30. RY*( 9) B 1 0.00000 1.14507 31. RY*( 10) B 1 0.00001 1.89148 32. RY*( 1) H 2 0.00026 0.73516 33. RY*( 2) H 2 0.00001 2.82206 34. RY*( 3) H 2 0.00001 2.54020 35. RY*( 4) H 2 0.00001 2.22595 36. RY*( 1) B 3 0.00332 0.91859 37. RY*( 2) B 3 0.00272 0.42624 38. RY*( 3) B 3 0.00202 1.57578 39. RY*( 4) B 3 0.00072 0.92334 40. RY*( 5) B 3 0.00042 2.00914 41. RY*( 6) B 3 0.00021 2.78020 42. RY*( 7) B 3 0.00012 0.80966 43. RY*( 8) B 3 0.00000 1.14507 44. RY*( 9) B 3 0.00000 2.16829 45. RY*( 10) B 3 0.00001 1.88913 46. RY*( 1) H 4 0.00026 0.73516 47. RY*( 2) H 4 0.00001 2.39944 48. RY*( 3) H 4 0.00001 2.96282 49. RY*( 4) H 4 0.00001 2.22595 50. RY*( 1) B 5 0.00332 0.91859 51. RY*( 2) B 5 0.00272 0.42624 52. RY*( 3) B 5 0.00202 1.57578 53. RY*( 4) B 5 0.00072 0.92334 54. RY*( 5) B 5 0.00042 2.00914 55. RY*( 6) B 5 0.00021 2.78020 56. RY*( 7) B 5 0.00012 0.80966 57. RY*( 8) B 5 0.00000 2.16593 58. RY*( 9) B 5 0.00000 1.14507 59. RY*( 10) B 5 0.00001 1.89148 60. RY*( 1) H 6 0.00026 0.73516 61. RY*( 2) H 6 0.00001 2.82206 62. RY*( 3) H 6 0.00001 2.54020 63. RY*( 4) H 6 0.00001 2.22595 64. RY*( 1) N 7 0.00156 1.47238 65. RY*( 2) N 7 0.00095 1.19050 66. RY*( 3) N 7 0.00010 2.12703 67. RY*( 4) N 7 0.00009 1.25365 68. RY*( 5) N 7 0.00004 1.98343 69. RY*( 6) N 7 0.00003 2.50511 70. RY*( 7) N 7 0.00002 3.43876 71. RY*( 8) N 7 0.00000 1.51036 72. RY*( 9) N 7 0.00001 2.49552 73. RY*( 10) N 7 0.00001 2.22056 74. RY*( 1) H 8 0.00102 0.69915 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51081 77. RY*( 4) H 8 0.00001 3.01249 78. RY*( 1) N 9 0.00156 1.47238 79. RY*( 2) N 9 0.00095 1.19050 80. RY*( 3) N 9 0.00010 2.12703 81. RY*( 4) N 9 0.00009 1.25365 82. RY*( 5) N 9 0.00004 1.98343 83. RY*( 6) N 9 0.00003 2.50511 84. RY*( 7) N 9 0.00002 3.44226 85. RY*( 8) N 9 0.00000 1.51036 86. RY*( 9) N 9 0.00001 2.49080 87. RY*( 10) N 9 0.00001 2.22179 88. RY*( 1) H 10 0.00102 0.69915 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51081 91. RY*( 4) H 10 0.00001 3.01249 92. RY*( 1) N 11 0.00156 1.47238 93. RY*( 2) N 11 0.00095 1.19050 94. RY*( 3) N 11 0.00010 2.12703 95. RY*( 4) N 11 0.00009 1.25365 96. RY*( 5) N 11 0.00004 1.98343 97. RY*( 6) N 11 0.00003 2.50511 98. RY*( 7) N 11 0.00002 3.44226 99. RY*( 8) N 11 0.00000 1.51036 100. RY*( 9) N 11 0.00001 2.49080 101. RY*( 10) N 11 0.00001 2.22179 102. RY*( 1) H 12 0.00102 0.69915 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51081 105. RY*( 4) H 12 0.00001 3.01249 106. BD*( 1) B 1 - H 2 0.00614 0.50960 107. BD*( 1) B 1 - N 7 0.01540 0.50543 108. BD*( 2) B 1 - N 7 0.17644 0.06327 117(v),112(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50543 110. BD*( 1) B 3 - H 4 0.00614 0.50960 111. BD*( 1) B 3 - N 9 0.01540 0.50543 112. BD*( 2) B 3 - N 9 0.17644 0.06327 117(v),108(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50543 114. BD*( 1) B 5 - H 6 0.00614 0.50960 115. BD*( 1) B 5 - N 7 0.01540 0.50543 116. BD*( 1) B 5 - N 11 0.01540 0.50543 117. BD*( 2) B 5 - N 11 0.17644 0.06327 112(v),108(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01235 0.49138 119. BD*( 1) N 9 - H 10 0.01235 0.49138 120. BD*( 1) N 11 - H 12 0.01235 0.49138 ------------------------------- Total Lewis 41.27956 ( 98.2847%) Valence non-Lewis 0.67718 ( 1.6123%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (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 --- -11.3207 -11.0997 -10.8975 -0.0105 -0.0094 0.0922 Low frequencies --- 289.0979 289.1066 403.9524 Diagonal vibrational polarizability: 7.3571879 7.3561325 14.1729023 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" A2" Frequencies -- 289.0979 289.1065 403.9524 Red. masses -- 2.9273 2.9274 1.9264 Frc consts -- 0.1441 0.1442 0.1852 IR Inten -- 0.0000 0.0000 23.7909 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 9 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 10 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 11 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.9183 524.9211 708.9725 Red. masses -- 6.4521 6.4521 1.1573 Frc consts -- 1.0474 1.0475 0.3427 IR Inten -- 0.6323 0.6330 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.01 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.03 3 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.05 4 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.13 5 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 0.04 6 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 -0.09 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.07 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.77 9 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 10 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 11 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.02 12 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.21 7 8 9 E" A2" A1' Frequencies -- 708.9733 731.1328 864.6636 Red. masses -- 1.1573 1.2618 7.4083 Frc consts -- 0.3427 0.3974 3.2634 IR Inten -- 0.0000 60.1439 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 5 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.7438 927.7440 936.9652 Red. masses -- 1.4793 1.4793 1.4554 Frc consts -- 0.7502 0.7502 0.7528 IR Inten -- 0.0000 0.0000 235.5811 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.75 0.00 0.00 0.20 0.00 0.00 -0.49 3 5 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.20 0.00 0.00 -0.75 0.00 0.00 -0.49 5 5 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.10 6 1 0.00 0.00 0.55 0.00 0.00 0.55 0.00 0.00 -0.49 7 7 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.27 9 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 10 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 11 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 12 1 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.7835 944.7861 945.0907 Red. masses -- 1.6465 1.6465 5.7214 Frc consts -- 0.8659 0.8659 3.0109 IR Inten -- 0.0046 0.0044 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.10 -0.09 0.00 -0.08 0.08 0.00 -0.35 -0.20 0.00 2 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 -0.37 -0.21 0.00 3 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 0.39 0.00 4 1 0.68 -0.04 0.00 -0.18 -0.13 0.00 0.01 0.42 0.00 5 5 -0.04 0.11 0.00 0.12 0.02 0.00 0.34 -0.20 0.00 6 1 0.16 0.48 0.00 0.33 0.38 0.00 0.37 -0.20 0.00 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 0.01 0.00 8 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 -0.01 0.00 9 7 -0.04 0.06 0.00 0.07 0.00 0.00 0.01 0.00 0.00 10 1 0.06 0.23 0.00 0.17 0.16 0.00 -0.01 0.01 0.00 11 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 12 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 0.01 0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1051.9709 1080.7872 1080.7898 Red. masses -- 1.0305 1.2589 1.2589 Frc consts -- 0.6719 0.8664 0.8664 IR Inten -- 0.0000 0.2082 0.2081 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 2 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 3 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 4 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 5 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 6 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 8 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 9 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 10 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 11 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.07 0.00 12 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.9802 1314.1988 1400.4094 Red. masses -- 4.3093 1.4723 1.9469 Frc consts -- 3.9416 1.4981 2.2496 IR Inten -- 0.0000 0.0000 10.6644 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.04 -0.08 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.15 0.05 0.00 3 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 0.00 4 1 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.45 -0.03 0.00 5 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 0.15 0.00 6 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.23 -0.25 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.02 0.00 8 1 0.39 0.00 0.00 0.51 0.00 0.00 -0.59 -0.02 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.02 0.07 0.00 10 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.34 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 12 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.15 0.09 0.00 22 23 24 E' E' E' Frequencies -- 1400.4202 1492.6473 1492.6480 Red. masses -- 1.9469 4.2424 4.2425 Frc consts -- 2.2497 5.5689 5.5692 IR Inten -- 10.6518 494.1637 494.1220 Atom AN X Y Z X Y Z X Y Z 1 5 0.11 -0.16 0.00 0.18 0.02 0.00 -0.09 0.24 0.00 2 1 -0.20 0.40 0.00 0.13 0.15 0.00 0.16 -0.18 0.00 3 5 0.05 0.07 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 4 1 -0.12 0.10 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 5 5 -0.12 -0.10 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 6 1 0.10 0.32 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 7 7 0.02 0.08 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 8 1 -0.16 0.09 0.00 0.59 -0.02 0.00 -0.16 -0.09 0.00 9 7 -0.08 -0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 10 1 0.16 0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 11 7 0.05 -0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 12 1 -0.27 0.52 0.00 0.00 -0.18 0.00 -0.31 0.50 0.00 25 26 27 E' E' A1' Frequencies -- 2640.4336 2640.4355 2650.3583 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5132 4.5132 4.5565 IR Inten -- 283.6582 283.5909 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 4 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 5 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 6 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.3253 3643.1497 3643.1497 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4122 8.4152 8.4152 IR Inten -- 0.0000 39.6216 39.6177 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 9 7 -0.04 0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 10 1 0.50 -0.29 0.00 -0.50 0.29 0.00 -0.50 0.29 0.00 11 7 0.04 0.02 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 12 1 -0.50 -0.29 0.00 -0.68 -0.39 0.00 0.18 0.10 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 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.47932 342.47932 684.95864 X 0.62024 0.78442 0.00000 Y 0.78442 -0.62024 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26964 5.26964 2.63482 Zero-point vibrational energy 245782.1 (Joules/Mol) 58.74333 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.95 415.96 581.20 755.24 755.24 (Kelvin) 1020.05 1020.05 1051.94 1244.06 1334.81 1334.81 1348.08 1359.33 1359.33 1359.77 1513.55 1555.01 1555.01 1792.69 1890.84 2014.87 2014.89 2147.58 2147.58 3798.99 3798.99 3813.27 5239.05 5241.67 5241.67 Zero-point correction= 0.093613 (Hartree/Particle) Thermal correction to Energy= 0.098827 Thermal correction to Enthalpy= 0.099771 Thermal correction to Gibbs Free Energy= 0.067177 Sum of electronic and zero-point Energies= -242.590974 Sum of electronic and thermal Energies= -242.585761 Sum of electronic and thermal Enthalpies= -242.584817 Sum of electronic and thermal Free Energies= -242.617411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.015 20.452 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.237 14.490 7.179 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126091D-30 -30.899316 -71.148304 Total V=0 0.144474D+13 12.159791 27.998953 Vib (Bot) 0.259815D-42 -42.585336 -98.056361 Vib (Bot) 1 0.661808D+00 -0.179268 -0.412780 Vib (Bot) 2 0.661785D+00 -0.179283 -0.412815 Vib (Bot) 3 0.439951D+00 -0.356596 -0.821092 Vib (Bot) 4 0.306114D+00 -0.514117 -1.183798 Vib (Bot) 5 0.306111D+00 -0.514120 -1.183806 Vib (V=0) 0.297694D+01 0.473770 1.090896 Vib (V=0) 1 0.132945D+01 0.123672 0.284766 Vib (V=0) 2 0.132943D+01 0.123667 0.284753 Vib (V=0) 3 0.116600D+01 0.066699 0.153580 Vib (V=0) 4 0.108626D+01 0.035935 0.082744 Vib (V=0) 5 0.108626D+01 0.035935 0.082743 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169107D+05 4.228162 9.735702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000098588 -0.000056920 0.000000000 2 1 0.000037946 0.000021908 0.000000000 3 5 0.000000000 0.000113839 0.000000000 4 1 0.000000000 -0.000043817 0.000000000 5 5 0.000098588 -0.000056920 0.000000000 6 1 -0.000037946 0.000021908 0.000000000 7 7 0.000000000 0.000218991 0.000000000 8 1 0.000000000 -0.000011038 0.000000000 9 7 0.000189652 -0.000109496 0.000000000 10 1 -0.000009559 0.000005519 0.000000000 11 7 -0.000189652 -0.000109496 0.000000000 12 1 0.000009559 0.000005519 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218991 RMS 0.000072433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01375 0.02645 0.03931 Eigenvalues --- 0.03931 0.04349 0.04713 0.04713 0.05460 Eigenvalues --- 0.05460 0.08138 0.08138 0.13848 0.16563 Eigenvalues --- 0.16563 0.17015 0.17474 0.22368 0.32873 Eigenvalues --- 0.32873 0.60023 0.60024 0.71547 0.74293 Eigenvalues --- 0.99852 0.99852 1.15150 1.15151 1.15378 Angle between quadratic step and forces= 43.29 degrees. ClnCor: largest displacement from symmetrization is 4.43D-09 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 2. 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 2.37447 -0.00010 0.00000 -0.00016 -0.00016 2.37431 Y1 1.37090 -0.00006 0.00000 -0.00009 -0.00009 1.37081 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33019 0.00004 0.00000 0.00002 0.00002 4.33022 Y2 2.50004 0.00002 0.00000 0.00001 0.00001 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -2.74180 0.00011 0.00000 0.00018 0.00018 -2.74161 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.00008 -0.00004 0.00000 -0.00002 -0.00002 -5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.37447 0.00010 0.00000 0.00016 0.00016 -2.37431 Y5 1.37090 -0.00006 0.00000 -0.00009 -0.00009 1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33019 -0.00004 0.00000 -0.00002 -0.00002 -4.33022 Y6 2.50004 0.00002 0.00000 0.00001 0.00001 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66299 0.00022 0.00000 0.00050 0.00050 2.66348 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57110 -0.00001 0.00000 0.00044 0.00044 4.57154 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30621 0.00019 0.00000 0.00043 0.00043 2.30664 Y9 -1.33149 -0.00011 0.00000 -0.00025 -0.00025 -1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 3.95869 -0.00001 0.00000 0.00038 0.00038 3.95907 Y10 -2.28555 0.00001 0.00000 -0.00022 -0.00022 -2.28577 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30621 -0.00019 0.00000 -0.00043 -0.00043 -2.30664 Y11 -1.33149 -0.00011 0.00000 -0.00025 -0.00025 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.95869 0.00001 0.00000 -0.00038 -0.00038 -3.95907 Y12 -2.28555 0.00001 0.00000 -0.00022 -0.00022 -2.28577 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.886979D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-136|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AA12116|1 5-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||Borazine freq Optimisation||0,1|B,1.2565141522,0.7254487364,0.|H,2.2 914402368,1.3229635899,0.|B,0.,-1.4508976156,0.|H,0.,-2.6459273227,0.| B,-1.2565141522,0.7254487364,0.|H,-2.2914402368,1.3229635899,0.|N,0.,1 .409191,0.|H,0.,2.418921,0.|N,1.220395246,-0.7045955714,0.|H,2.0948470 77,-1.2094605714,0.|N,-1.220395246,-0.7045955714,0.|H,-2.094847077,-1. 2094605714,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845879|RM SD=2.352e-009|RMSF=7.243e-005|ZeroPoint=0.0936135|Thermal=0.0988269|Di pole=0.,0.,0.|DipoleDeriv=1.0317673,-0.084732,0.,-0.0847337,1.1294804, 0.,0.,0.,0.3525202,-0.3054115,-0.1008417,0.,-0.1008452,-0.1888743,0.,0 .,0.,-0.1248776,1.1784661,0.0000281,0.,0.0000273,0.9827877,0.,0.,0.,0. 352494,-0.1306638,-0.0000193,0.,-0.000021,-0.3636132,0.,0.,0.,-0.12486 86,1.0317673,0.084732,0.,0.0847337,1.1294804,0.,0.,0.,0.3525202,-0.305 4115,0.1008417,0.,0.1008452,-0.1888743,0.,0.,0.,-0.1248776,-1.327832,0 .,0.,0.,-0.6484018,0.,0.,0.,-0.4849678,0.1820276,0.,0.,0.,0.1270996,0. ,0.,0.,0.2573224,-0.8182294,-0.2941861,0.,-0.2941812,-1.157894,0.,0.,0 .,-0.4849409,0.1408269,0.0237962,0.,0.0237744,0.168291,0.,0.,0.,0.2573 061,-0.8182294,0.2941862,0.,0.2941812,-1.157894,0.,0.,0.,-0.4849409,0. 1408269,-0.0237962,0.,-0.0237744,0.168291,0.,0.,0.,0.2573061|Polar=62. 4399897,0.,62.4382854,0.,0.,27.639103|PG=D03H [3C2(H1B1.N1H1)]|NImag=0 ||0.55132036,0.01021191,0.53952598,0.,0.,0.13263085,-0.17981740,-0.077 92732,0.,0.19461963,-0.07792681,-0.08983537,0.,0.08729112,0.09382474,0 .,0.,-0.04289486,0.,0.,0.02099506,0.02637362,-0.05473261,0.,0.00035835 ,0.00496369,0.,0.53363081,-0.02109232,-0.01741033,0.,0.00117344,-0.002 15871,0.,0.00000116,0.55721554,0.,0.,0.00292559,0.,0.,0.00369251,0.,0. ,0.13263085,-0.00418707,0.00233906,0.,0.00003634,-0.00112793,0.,-0.044 84406,-0.00000008,0.,0.04342713,-0.00145099,0.00238756,0.,-0.00020934, -0.00073580,0.,0.00000043,-0.22480871,0.,-0.00000009,0.24501723,0.,0., 0.00369265,0.,0.,-0.00048471,0.,0.,-0.04289486,0.,0.,0.02099506,-0.039 30203,0.01682280,0.,0.00112913,0.00072963,0.,0.02637084,0.02109353,0., -0.00418683,0.00145070,0.,0.55132036,-0.01682280,0.04826279,0.,0.00452 041,-0.00292813,0.,0.05472850,-0.01740503,0.,-0.00233883,0.00238595,0. ,-0.01021191,0.53952598,0.,0.,0.00292640,0.,0.,0.00369263,0.,0.,0.0029 2477,0.,0.,0.00369253,0.,0.,0.13263085,0.00112913,-0.00452041,0.,-0.00 112208,0.00045940,0.,0.00035819,-0.00117336,0.,0.00003641,0.00020936,0 .,-0.17981740,0.07792732,0.,0.19461963,-0.00072963,-0.00292813,0.,-0.0 0045940,0.00042232,0.,-0.00496290,-0.00215906,0.,0.00112774,-0.0007355 6,0.,0.07792681,-0.08983537,0.,-0.08729112,0.09382474,0.,0.,0.00369263 ,0.,0.,-0.00048481,0.,0.,0.00369253,0.,0.,-0.00048461,0.,0.,-0.0428948 6,0.,0.,0.02099506,-0.25262168,0.05064867,0.,-0.01984866,0.01304733,0. ,-0.04603266,0.00000028,0.,0.00303837,0.00000039,0.,-0.25262168,-0.050 64867,0.,-0.01984866,-0.01304733,0.,0.59843093,0.09776250,-0.13861203, 0.,-0.01037884,0.00977569,0.,0.00000107,0.00293558,0.,-0.00000008,-0.0 0064925,0.,-0.09776250,-0.13861203,0.,0.01037884,0.00977569,0.,0.,0.77 184387,0.,0.,-0.04744819,0.,0.,0.01118092,0.,0.,-0.00398016,0.,0.,-0.0 0048879,0.,0.,-0.04744819,0.,0.,0.01118092,0.,0.,0.07157909,0.00699214 ,0.02608151,0.,0.00066625,-0.00153154,0.,-0.00232633,-0.00000052,0.,0. 00018141,-0.00000002,0.,0.00699214,-0.02608151,0.,0.00066625,0.0015315 4,0.,-0.05935972,0.,0.,0.05530478,-0.00528221,-0.01107755,0.,-0.000693 82,0.00120710,0.,-0.00000017,0.00054414,0.,0.00000002,0.00003625,0.,0. 00528220,-0.01107755,0.,0.00069382,0.00120710,0.,0.,-0.45479104,0.,0., 0.47292437,0.,0.,-0.00186995,0.,0.,-0.00291430,0.,0.,-0.00035665,0.,0. ,-0.00055805,0.,0.,-0.00186995,0.,0.,-0.00291430,0.,0.,-0.01934523,0., 0.,0.01853047,-0.10285355,0.01128907,0.,0.00352561,-0.02387354,0.,-0.2 3137836,-0.11002733,0.,0.00121411,-0.00178175,0.,-0.00930590,-0.021203 14,0.,0.00027279,0.00159663,0.,0.02219967,0.03213113,0.,-0.00467617,0. 00330279,0.,0.72849064,-0.03582178,-0.28838241,0.,-0.00044717,-0.01359 816,0.,-0.06291351,-0.15985534,0.,-0.02520793,-0.01128708,0.,-0.021203 93,-0.03379118,0.,0.00159709,0.00211633,0.,0.04946879,-0.02491207,0.,0 .00284321,0.00098997,0.,-0.07509001,0.64178416,0.,0.,-0.04744781,0.,0. ,0.01117974,0.,0.,-0.04744819,0.,0.,0.01118092,0.,0.,-0.00398016,0.,0. ,-0.00048879,0.,0.,0.00801443,0.,0.,0.00437072,0.,0.,0.07157909,0.0024 4626,-0.00265822,0.,0.00010812,-0.00037148,0.,-0.01556649,0.01830644,0 .,0.00203550,-0.00009672,0.,-0.00017378,-0.00124295,0.,0.00007254,0.00 006288,0.,0.00223473,-0.00068722,0.,0.00011728,-0.00035873,0.,-0.35593 321,0.17122678,0.,0.36851947,0.02870571,-0.00653315,0.,-0.00120903,0.0 0176511,0.,-0.01305727,0.01148108,0.,0.00074100,-0.00016214,0.,-0.0012 4330,-0.00160841,0.,0.00006283,0.00014512,0.,-0.00114679,-0.00592093,0 .,0.00138774,-0.00047682,0.,0.17122678,-0.15821755,0.,-0.18083459,0.15 970968,0.,0.,-0.00186989,0.,0.,-0.00291427,0.,0.,-0.00186995,0.,0.,-0. 00291430,0.,0.,-0.00035665,0.,0.,-0.00055805,0.,0.,0.00437072,0.,0.,0. 00127787,0.,0.,-0.01934523,0.,0.,0.01853047,-0.00930590,0.02120314,0., 0.00027279,-0.00159663,0.,-0.23137722,0.11002495,0.,0.00121396,0.00178 180,0.,-0.10285355,-0.01128907,0.,0.00352561,0.02387354,0.,0.02219966, -0.03213113,0.,-0.00467617,-0.00330279,0.,-0.04846794,-0.00866883,0.,- 0.00308787,-0.00376022,0.,0.72849064,0.02120393,-0.03379118,0.,-0.0015 9709,0.00211633,0.,0.06291411,-0.15985874,0.,0.02520817,-0.01128651,0. ,0.03582178,-0.28838241,0.,0.00044717,-0.01359816,0.,-0.04946879,-0.02 491207,0.,-0.00284321,0.00098997,0.,0.00866883,0.04575553,0.,-0.004219 80,-0.00059833,0.,0.07509001,0.64178416,0.,0.,-0.00398016,0.,0.,-0.000 48879,0.,0.,-0.04744781,0.,0.,0.01117974,0.,0.,-0.04744781,0.,0.,0.011 17974,0.,0.,0.00801443,0.,0.,0.00437072,0.,0.,0.00801443,0.,0.,0.00437 072,0.,0.,0.07157909,-0.00017378,0.00124295,0.,0.00007254,-0.00006288, 0.,-0.01556719,-0.01830565,0.,0.00203524,0.00009641,0.,0.00244626,0.00 265822,0.,0.00010812,0.00037148,0.,0.00223473,0.00068722,0.,0.00011728 ,0.00035873,0.,-0.00308787,0.00421980,0.,-0.00077387,-0.00087324,0.,-0 .35593321,-0.17122678,0.,0.36851947,0.00124330,-0.00160842,0.,-0.00006 283,0.00014512,0.,0.01305829,0.01148030,0.,-0.00074115,-0.00016201,0., -0.02870571,-0.00653315,0.,0.00120903,0.00176511,0.,0.00114679,-0.0059 2093,0.,-0.00138774,-0.00047682,0.,0.00376022,-0.00059833,0.,0.0008732 4,0.00041432,0.,-0.17122678,-0.15821755,0.,0.18083459,0.15970968,0.,0. ,-0.00035665,0.,0.,-0.00055805,0.,0.,-0.00186989,0.,0.,-0.00291427,0., 0.,-0.00186989,0.,0.,-0.00291427,0.,0.,0.00437072,0.,0.,0.00127787,0., 0.,0.00437072,0.,0.,0.00127787,0.,0.,-0.01934523,0.,0.,0.01853047||0.0 0009859,0.00005692,0.,-0.00003795,-0.00002191,0.,0.,-0.00011384,0.,0., 0.00004382,0.,-0.00009859,0.00005692,0.,0.00003795,-0.00002191,0.,0.,- 0.00021899,0.,0.,0.00001104,0.,-0.00018965,0.00010950,0.,0.00000956,-0 .00000552,0.,0.00018965,0.00010950,0.,-0.00000956,-0.00000552,0.|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 16:50:57 2018.