Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. 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 24-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hc2616\WORK\Year 2\Labs\Inorganic Computational\Borazi ne\HARICHAUHANBORAZINE_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41955 0. H 2.09539 -1.20977 0. H -2.09539 -1.20977 0. N 0. 1.40993 0. N 1.22103 -0.70496 0. N -1.22103 -0.70496 0. B 1.25608 0.7252 0. H 2.29139 1.32294 0. B -1.25608 0.7252 0. H -2.29139 1.32294 0. B 0. -1.45039 0. H 0. -2.64587 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 1 0 0.000000 2.419549 0.000000 2 1 0 2.095391 -1.209774 0.000000 3 1 0 -2.095391 -1.209774 0.000000 4 7 0 0.000000 1.409928 0.000000 5 7 0 1.221033 -0.704964 0.000000 6 7 0 -1.221033 -0.704964 0.000000 7 5 0 1.256075 0.725195 0.000000 8 1 0 2.291394 1.322937 0.000000 9 5 0 -1.256075 0.725195 0.000000 10 1 0 -2.291394 1.322937 0.000000 11 5 0 0.000000 -1.450390 0.000000 12 1 0 0.000000 -2.645874 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190781 0.000000 3 H 4.190781 4.190782 0.000000 4 N 1.009621 3.354624 3.354624 0.000000 5 N 3.354624 1.009621 3.354624 2.442067 0.000000 6 N 3.354624 3.354624 1.009621 2.442067 2.442066 7 B 2.109161 2.109160 3.869939 1.430589 1.430588 8 H 2.540284 2.540284 5.065423 2.293045 2.293045 9 B 2.109161 3.869939 2.109160 1.430589 2.860318 10 H 2.540284 5.065423 2.540284 2.293045 4.055802 11 B 3.869939 2.109161 2.109161 2.860318 1.430588 12 H 5.065423 2.540285 2.540285 4.055802 2.293045 6 7 8 9 10 6 N 0.000000 7 B 2.860318 0.000000 8 H 4.055802 1.195484 0.000000 9 B 1.430588 2.512150 3.597476 0.000000 10 H 2.293045 3.597476 4.582788 1.195484 0.000000 11 B 1.430588 2.512149 3.597475 2.512149 3.597475 12 H 2.293045 3.597476 4.582788 3.597476 4.582788 11 12 11 B 0.000000 12 H 1.195484 0.000000 Stoichiometry B3H6N3 Framework group C3V[3SGV(BH2N)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419549 0.000000 2 1 0 2.095391 -1.209774 0.000000 3 1 0 -2.095391 -1.209774 0.000000 4 7 0 0.000000 1.409928 0.000000 5 7 0 1.221033 -0.704964 0.000000 6 7 0 -1.221033 -0.704964 0.000000 7 5 0 1.256075 0.725195 0.000000 8 1 0 2.291394 1.322937 0.000000 9 5 0 -1.256075 0.725195 0.000000 10 1 0 -2.291394 1.322937 0.000000 11 5 0 0.000000 -1.450390 0.000000 12 1 0 0.000000 -2.645874 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683446 5.2683446 2.6341723 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7410780775 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= 4.15D-03 NBF= 70 50 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 70 50 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (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=39634530. 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) = -242.684598217 A.U. after 11 cycles NFock= 11 Conv=0.36D-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=39575906. 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 6.98D-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 2.84D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.15D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.91D-07 1.44D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.71D-12 3.42D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.80D-15 1.47D-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) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (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 -- -14.31553 -14.31553 -14.31553 -6.74686 -6.74685 Alpha occ. eigenvalues -- -6.74685 -0.88859 -0.83525 -0.83525 -0.55150 Alpha occ. eigenvalues -- -0.52453 -0.52453 -0.43423 -0.43423 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36138 -0.31978 -0.31978 -0.27600 Alpha occ. eigenvalues -- -0.27600 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08942 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12492 0.16896 0.19643 0.19643 0.24265 Alpha virt. eigenvalues -- 0.27191 0.27191 0.28680 0.34535 0.34535 Alpha virt. eigenvalues -- 0.42104 0.45521 0.45521 0.47908 0.47908 Alpha virt. eigenvalues -- 0.50095 0.55317 0.55317 0.63681 0.67009 Alpha virt. eigenvalues -- 0.76389 0.76389 0.79008 0.79008 0.83798 Alpha virt. eigenvalues -- 0.83798 0.87422 0.88043 0.88489 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07175 1.07175 1.09345 Alpha virt. eigenvalues -- 1.11144 1.12858 1.20988 1.20988 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30818 1.30818 1.31011 1.42160 Alpha virt. eigenvalues -- 1.42160 1.49831 1.66257 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80281 1.80281 1.84822 1.84822 1.91413 Alpha virt. eigenvalues -- 1.93268 1.93268 1.98914 2.14862 2.14862 Alpha virt. eigenvalues -- 2.29931 2.32478 2.33071 2.33071 2.34691 Alpha virt. eigenvalues -- 2.34691 2.35689 2.37695 2.37695 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49556 2.49556 2.59831 2.59831 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.89994 2.89994 Alpha virt. eigenvalues -- 2.90097 3.11387 3.14758 3.14758 3.15191 Alpha virt. eigenvalues -- 3.44153 3.44153 3.56629 3.62918 3.62918 Alpha virt. eigenvalues -- 4.02061 4.16657 4.16657 4.31223 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -14.31553 -14.31553 -14.31553 -6.74686 -6.74685 1 1 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 2 2S 0.00000 -0.00031 -0.00033 0.00025 0.00000 3 3PX -0.00001 0.00000 0.00000 0.00000 0.00056 4 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00002 7 2S -0.00027 0.00016 -0.00033 0.00025 0.00040 8 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00004 9 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00015 -0.00009 0.00014 -0.00023 -0.00002 12 2S 0.00027 0.00016 -0.00033 0.00025 -0.00040 13 3PX 0.00007 0.00004 -0.00003 0.00021 -0.00004 14 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 17 2S 0.00000 0.02840 0.02017 0.00098 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 19 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00368 0.00246 -0.00858 0.00000 22 3PX -0.00003 0.00000 0.00000 0.00000 -0.00317 23 3PY 0.00000 -0.00011 0.00010 0.00494 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00705 -0.00501 0.00041 0.00000 26 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 27 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 28 4XY 0.00003 0.00000 0.00000 0.00000 -0.00035 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00025 32 2S 0.02460 -0.01420 0.02017 0.00098 -0.00013 33 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00003 34 2PY -0.00016 0.00009 -0.00012 0.00019 0.00017 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00318 -0.00184 0.00246 -0.00858 0.00103 37 3PX -0.00009 0.00004 0.00009 0.00428 -0.00020 38 3PY 0.00004 -0.00005 -0.00005 -0.00247 -0.00171 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00594 0.00345 -0.00493 0.00015 -0.00049 41 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00013 42 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00004 43 4XY -0.00010 0.00007 -0.00005 0.00018 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S -0.02460 -0.01420 0.02017 0.00098 0.00013 48 2PX 0.00028 0.00016 -0.00021 0.00033 -0.00003 49 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00318 -0.00184 0.00246 -0.00858 -0.00103 52 3PX -0.00009 -0.00004 -0.00009 -0.00428 -0.00020 53 3PY -0.00004 -0.00005 -0.00005 -0.00247 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00594 0.00345 -0.00493 0.00015 0.00049 56 4YY 0.00607 0.00347 -0.00499 0.00033 0.00013 57 4ZZ 0.00600 0.00346 -0.00486 0.00066 -0.00004 58 4XY -0.00010 -0.00007 0.00005 -0.00018 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00001 0.57326 0.70198 62 2S 0.00010 0.00006 0.00022 0.03277 0.03997 63 2PX -0.00001 -0.00028 -0.00025 -0.00139 -0.00105 64 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00041 -0.00024 -0.00054 -0.00459 -0.00845 67 3PX 0.00002 0.00022 0.00007 -0.00490 0.00199 68 3PY 0.00022 -0.00024 0.00004 -0.00283 0.00169 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 71 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 72 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 73 4XY 0.00000 -0.00013 -0.00009 0.00021 -0.00025 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 0.00000 0.00001 -0.00061 -0.00052 77 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 78 3PX 0.00001 0.00001 0.00002 0.00001 -0.00010 79 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.00001 0.57326 -0.70198 82 2S -0.00010 0.00006 0.00022 0.03277 -0.03997 83 2PX -0.00001 0.00028 0.00025 0.00139 -0.00105 84 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00054 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00041 -0.00024 -0.00054 -0.00459 0.00845 87 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00199 88 3PY -0.00022 -0.00024 0.00004 -0.00283 -0.00169 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00002 0.00019 0.00011 -0.00456 0.00672 91 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00603 92 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00726 93 4XY 0.00000 0.00013 0.00009 -0.00021 -0.00025 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 0.00000 0.00001 -0.00061 0.00052 97 2S 0.00000 0.00000 0.00006 0.00410 0.00031 98 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 99 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00001 0.57326 0.00000 102 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 103 2PX 0.00048 0.00000 0.00000 0.00000 -0.00011 104 2PY 0.00000 -0.00017 0.00029 0.00161 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.00048 -0.00054 -0.00459 0.00000 107 3PX -0.00036 0.00000 0.00000 0.00000 -0.00093 108 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00018 0.00025 -0.00488 0.00000 111 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 112 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 113 4XY 0.00023 0.00000 0.00000 0.00000 0.00044 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 -0.00001 0.00001 -0.00061 0.00000 117 2S 0.00000 -0.00001 0.00006 0.00410 0.00000 118 3PX -0.00001 0.00000 0.00000 0.00000 0.00009 119 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 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 -- -6.74685 -0.88859 -0.83525 -0.83525 -0.55150 1 1 H 1S -0.00003 0.07132 0.00000 0.13496 0.15890 2 2S -0.00046 0.00672 0.00000 0.02807 0.08543 3 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 4 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00835 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.07132 0.11688 -0.06748 0.15890 7 2S 0.00023 0.00672 0.02431 -0.01404 0.08543 8 3PX -0.00034 -0.00817 -0.01291 0.00747 -0.00723 9 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.07132 -0.11688 -0.06748 0.15890 12 2S 0.00023 0.00672 -0.02431 -0.01404 0.08543 13 3PX 0.00034 0.00817 -0.01291 -0.00747 0.00723 14 3PY -0.00036 0.00472 -0.00747 -0.00428 0.00417 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00028 -0.11422 0.00000 -0.17109 -0.01440 17 2S 0.00015 0.23215 0.00000 0.35098 0.02945 18 2PX 0.00000 0.00000 0.01838 0.00000 0.00000 19 2PY 0.00013 -0.01634 0.00000 0.03443 0.26456 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00118 0.23339 0.00000 0.35556 0.06470 22 3PX 0.00000 0.00000 0.01456 0.00000 0.00000 23 3PY -0.00079 -0.00792 0.00000 0.01227 0.10379 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00024 -0.00065 0.00000 -0.00328 -0.00527 26 4YY 0.00048 -0.00031 0.00000 -0.00503 0.00394 27 4ZZ -0.00005 -0.00792 0.00000 -0.01181 -0.00296 28 4XY 0.00000 0.00000 -0.00368 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S -0.00014 -0.11422 -0.14817 0.08554 -0.01440 32 2S -0.00007 0.23215 0.30396 -0.17549 0.02945 33 2PX -0.00017 -0.01415 0.03042 -0.00695 0.22912 34 2PY -0.00017 0.00817 -0.00695 0.02239 -0.13228 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00059 0.23339 0.30792 -0.17778 0.06470 37 3PX 0.00171 -0.00686 0.01284 0.00099 0.08988 38 3PY 0.00218 0.00396 0.00099 0.01399 -0.05189 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 -0.00040 -0.00536 -0.00009 0.00164 41 4YY -0.00037 -0.00056 -0.00184 0.00425 -0.00297 42 4ZZ 0.00002 -0.00792 -0.01023 0.00591 -0.00296 43 4XY 0.00021 -0.00017 -0.00016 -0.00203 -0.00460 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.00014 -0.11422 0.14817 0.08554 -0.01440 47 2S -0.00007 0.23215 -0.30396 -0.17549 0.02945 48 2PX 0.00017 0.01415 0.03042 0.00695 -0.22912 49 2PY -0.00017 0.00817 0.00695 0.02239 -0.13228 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00059 0.23339 -0.30792 -0.17778 0.06470 52 3PX -0.00171 0.00686 0.01284 -0.00099 -0.08988 53 3PY 0.00218 0.00396 -0.00099 0.01399 -0.05189 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 -0.00040 0.00536 -0.00009 0.00164 56 4YY -0.00037 -0.00056 0.00184 0.00425 -0.00297 57 4ZZ 0.00002 -0.00792 0.01023 0.00591 -0.00296 58 4XY -0.00021 0.00017 -0.00016 0.00203 0.00460 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S -0.40529 -0.06920 -0.04654 -0.02687 0.03787 62 2S -0.02308 0.09789 0.06993 0.04038 -0.06521 63 2PX 0.00054 -0.05738 0.00174 -0.07645 0.09689 64 2PY 0.00042 -0.03313 -0.07645 0.09001 0.05594 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00488 0.01729 0.00106 0.00061 -0.04688 67 3PX -0.00169 0.01139 0.01161 0.01313 0.02328 68 3PY -0.00004 0.00658 0.01313 -0.00356 0.01344 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00350 0.00610 -0.00739 0.01706 -0.01009 71 4YY 0.00386 0.01125 0.01683 -0.01160 0.00323 72 4ZZ 0.00419 -0.00994 -0.00599 -0.00346 0.00479 73 4XY 0.00040 -0.00516 0.00040 -0.01398 -0.01332 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 0.00030 0.01312 0.01183 0.00683 0.01435 77 2S 0.00018 -0.00097 -0.00171 -0.00099 0.00441 78 3PX 0.00011 -0.00156 -0.00117 -0.00165 -0.00189 79 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00109 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S -0.40529 -0.06920 0.04654 -0.02687 0.03787 82 2S -0.02308 0.09789 -0.06993 0.04038 -0.06521 83 2PX -0.00054 0.05738 0.00174 0.07645 -0.09689 84 2PY 0.00042 -0.03313 0.07645 0.09001 0.05594 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00488 0.01729 -0.00106 0.00061 -0.04688 87 3PX 0.00169 -0.01139 0.01161 -0.01313 -0.02328 88 3PY -0.00004 0.00658 -0.01313 -0.00356 0.01344 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00350 0.00610 0.00739 0.01706 -0.01009 91 4YY 0.00386 0.01125 -0.01683 -0.01160 0.00323 92 4ZZ 0.00419 -0.00994 0.00599 -0.00346 0.00479 93 4XY -0.00040 0.00516 0.00040 0.01398 0.01332 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 0.00030 0.01312 -0.01183 0.00683 0.01435 97 2S 0.00018 -0.00097 0.00171 -0.00099 0.00441 98 3PX -0.00011 0.00156 -0.00117 0.00165 0.00189 99 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00109 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.81058 -0.06920 0.00000 0.05375 0.03787 102 2S 0.04615 0.09789 0.00000 -0.08075 -0.06521 103 2PX 0.00000 0.00000 0.13415 0.00000 0.00000 104 2PY 0.00136 0.06626 0.00000 -0.04240 -0.11188 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00976 0.01729 0.00000 -0.00122 -0.04688 107 3PX 0.00000 0.00000 -0.01114 0.00000 0.00000 108 3PY -0.00296 -0.01316 0.00000 0.01919 -0.02688 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00694 0.01383 0.00000 -0.01209 0.00989 111 4YY -0.00778 0.00352 0.00000 0.00119 -0.01675 112 4ZZ -0.00838 -0.00994 0.00000 0.00692 0.00479 113 4XY 0.00000 0.00000 0.02462 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 -0.00060 0.01312 0.00000 -0.01365 0.01435 117 2S -0.00036 -0.00097 0.00000 0.00198 0.00441 118 3PX 0.00000 0.00000 0.00169 0.00000 0.00000 119 3PY 0.00016 0.00180 0.00000 -0.00212 0.00219 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 -- -0.52453 -0.52453 -0.43423 -0.43423 -0.43206 1 1 H 1S 0.09489 0.00000 0.20854 0.00000 0.00000 2 2S 0.05115 0.00000 0.15805 0.00000 0.00000 3 3PX 0.00000 0.00909 0.00000 0.00401 0.01126 4 3PY -0.00563 0.00000 -0.00587 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.04744 -0.08218 -0.10427 0.18060 0.00000 7 2S -0.02557 -0.04429 -0.07902 0.13687 0.00000 8 3PX -0.00150 0.00650 0.00428 -0.00340 -0.00563 9 3PY -0.00823 0.00150 0.00154 0.00428 -0.00975 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.04744 0.08218 -0.10427 -0.18060 0.00000 12 2S -0.02557 0.04429 -0.07902 -0.13687 0.00000 13 3PX 0.00150 0.00650 -0.00428 -0.00340 -0.00563 14 3PY -0.00823 -0.00150 0.00154 -0.00428 0.00975 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S -0.01058 0.00000 0.03990 0.00000 0.00000 17 2S 0.02921 0.00000 -0.08940 0.00000 0.00000 18 2PX 0.00000 0.30816 0.00000 0.09169 0.30809 19 2PY 0.14614 0.00000 0.38023 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01012 0.00000 -0.11205 0.00000 0.00000 22 3PX 0.00000 0.13743 0.00000 0.05431 0.09448 23 3PY 0.08068 0.00000 0.16477 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00324 0.00000 -0.00280 0.00000 0.00000 26 4YY 0.00328 0.00000 0.01376 0.00000 0.00000 27 4ZZ -0.00066 0.00000 -0.00296 0.00000 0.00000 28 4XY 0.00000 -0.00641 0.00000 0.00389 0.00199 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.00529 0.00916 -0.01995 0.03456 0.00000 32 2S -0.01460 -0.02530 0.04470 -0.07742 0.00000 33 2PX -0.19671 -0.03256 -0.12494 0.30809 -0.15405 34 2PY -0.19458 0.19671 0.16383 -0.12494 -0.26682 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00506 0.00876 0.05603 -0.09704 0.00000 37 3PX -0.09444 -0.02615 -0.04783 0.13716 -0.04724 38 3PY -0.08290 0.09444 0.08193 -0.04783 -0.08182 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00334 -0.00383 -0.00228 0.00979 -0.00150 41 4YY -0.00336 0.00380 -0.00319 -0.00030 0.00150 42 4ZZ 0.00033 0.00057 0.00148 -0.00256 0.00000 43 4XY 0.00441 0.00122 0.00582 -0.00620 -0.00100 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00529 -0.00916 -0.01995 -0.03456 0.00000 47 2S -0.01460 0.02530 0.04470 0.07742 0.00000 48 2PX 0.19671 -0.03256 0.12494 0.30809 -0.15405 49 2PY -0.19458 -0.19671 0.16383 0.12494 0.26682 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00506 -0.00876 0.05603 0.09704 0.00000 52 3PX 0.09444 -0.02615 0.04783 0.13716 -0.04724 53 3PY -0.08290 -0.09444 0.08193 0.04783 0.08182 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00334 0.00383 -0.00228 -0.00979 0.00150 56 4YY -0.00336 -0.00380 -0.00319 0.00030 -0.00150 57 4ZZ 0.00033 -0.00057 0.00148 0.00256 0.00000 58 4XY -0.00441 0.00122 -0.00582 -0.00620 -0.00100 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.07591 -0.13149 -0.00655 -0.01134 0.00000 62 2S -0.12810 0.22188 0.00974 0.01686 0.00000 63 2PX -0.03005 -0.04381 0.14261 0.06740 -0.12619 64 2PY 0.07851 0.03005 -0.09727 0.14261 0.21857 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.06940 0.12020 0.00290 0.00502 0.00000 67 3PX -0.03571 0.04797 0.03003 0.04531 -0.04340 68 3PY -0.00674 0.03571 0.01063 0.03003 0.07517 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00113 0.00152 -0.02447 0.00938 0.01251 71 4YY -0.00525 0.00562 0.02285 -0.01219 -0.01251 72 4ZZ 0.00721 -0.01248 0.00039 0.00067 0.00000 73 4XY 0.00237 -0.00642 0.01246 -0.01294 -0.00834 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 -0.05178 0.08969 0.04363 0.07556 0.00000 77 2S -0.01791 0.03102 0.03096 0.05362 0.00000 78 3PX 0.00295 -0.00575 -0.00111 -0.00390 -0.00062 79 3PY 0.00234 -0.00295 -0.00263 -0.00111 0.00108 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.07591 0.13149 -0.00655 0.01134 0.00000 82 2S -0.12810 -0.22188 0.00974 -0.01686 0.00000 83 2PX 0.03005 -0.04381 -0.14261 0.06740 -0.12619 84 2PY 0.07851 -0.03005 -0.09727 -0.14261 -0.21857 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.06940 -0.12020 0.00290 -0.00502 0.00000 87 3PX 0.03571 0.04797 -0.03003 0.04531 -0.04340 88 3PY -0.00674 -0.03571 0.01063 -0.03003 -0.07517 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00113 -0.00152 -0.02447 -0.00938 -0.01251 91 4YY -0.00525 -0.00562 0.02285 0.01219 0.01251 92 4ZZ 0.00721 0.01248 0.00039 -0.00067 0.00000 93 4XY -0.00237 -0.00642 -0.01246 -0.01294 -0.00834 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 -0.05178 -0.08969 0.04363 -0.07556 0.00000 97 2S -0.01791 -0.03102 0.03096 -0.05362 0.00000 98 3PX -0.00295 -0.00575 0.00111 -0.00390 -0.00062 99 3PY 0.00234 0.00295 -0.00263 0.00111 -0.00108 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.15183 0.00000 0.01310 0.00000 0.00000 102 2S 0.25621 0.00000 -0.01947 0.00000 0.00000 103 2PX 0.00000 -0.09586 0.00000 -0.17960 0.25238 104 2PY 0.02646 0.00000 0.14974 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.13880 0.00000 -0.00580 0.00000 0.00000 107 3PX 0.00000 -0.01388 0.00000 -0.00671 0.08680 108 3PY -0.06859 0.00000 0.06265 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.01086 0.00000 -0.00336 0.00000 0.00000 111 4YY -0.00262 0.00000 0.00660 0.00000 0.00000 112 4ZZ -0.01441 0.00000 -0.00078 0.00000 0.00000 113 4XY 0.00000 -0.00231 0.00000 -0.03451 0.01668 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 0.10356 0.00000 -0.08725 0.00000 0.00000 117 2S 0.03581 0.00000 -0.06191 0.00000 0.00000 118 3PX 0.00000 -0.00064 0.00000 -0.00199 0.00125 119 3PY 0.00745 0.00000 -0.00454 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A1)--O (A1)--O (E)--O (E)--O (E)--O Eigenvalues -- -0.38632 -0.36138 -0.31978 -0.31978 -0.27600 1 1 H 1S -0.04566 0.00000 0.07147 0.00000 0.00000 2 2S -0.01738 0.00000 0.05323 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00741 0.00000 4 3PY 0.00208 0.00000 -0.00074 0.00000 0.00000 5 3PZ 0.00000 0.00848 0.00000 0.00000 0.00000 6 2 H 1S -0.04566 0.00000 -0.03573 0.06189 0.00000 7 2S -0.01738 0.00000 -0.02661 0.04609 0.00000 8 3PX 0.00181 0.00000 0.00353 0.00130 0.00000 9 3PY -0.00104 0.00000 0.00538 0.00353 0.00000 10 3PZ 0.00000 0.00848 0.00000 0.00000 0.01274 11 3 H 1S -0.04566 0.00000 -0.03573 -0.06189 0.00000 12 2S -0.01738 0.00000 -0.02661 -0.04609 0.00000 13 3PX -0.00181 0.00000 -0.00353 0.00130 0.00000 14 3PY -0.00104 0.00000 0.00538 -0.00353 0.00000 15 3PZ 0.00000 0.00848 0.00000 0.00000 -0.01274 16 4 N 1S 0.02549 0.00000 -0.00286 0.00000 0.00000 17 2S -0.05829 0.00000 0.00469 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.27988 0.00000 19 2PY -0.02455 0.00000 0.08507 0.00000 0.00000 20 2PZ 0.00000 0.27555 0.00000 0.00000 0.00000 21 3S -0.08096 0.00000 0.04223 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.13262 0.00000 23 3PY -0.02466 0.00000 0.04852 0.00000 0.00000 24 3PZ 0.00000 0.18249 0.00000 0.00000 0.00000 25 4XX 0.01136 0.00000 -0.01060 0.00000 0.00000 26 4YY -0.00691 0.00000 0.01012 0.00000 0.00000 27 4ZZ 0.00182 0.00000 -0.00167 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.00714 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00753 30 4YZ 0.00000 -0.00514 0.00000 0.00000 0.00000 31 5 N 1S 0.02549 0.00000 0.00143 -0.00248 0.00000 32 2S -0.05829 0.00000 -0.00235 0.00407 0.00000 33 2PX -0.02126 0.00000 0.08436 0.13377 0.00000 34 2PY 0.01228 0.00000 0.23118 0.08436 0.00000 35 2PZ 0.00000 0.27555 0.00000 0.00000 0.39707 36 3S -0.08096 0.00000 -0.02111 0.03657 0.00000 37 3PX -0.02136 0.00000 0.03642 0.06955 0.00000 38 3PY 0.01233 0.00000 0.11160 0.03642 0.00000 39 3PZ 0.00000 0.18249 0.00000 0.00000 0.31340 40 4XX -0.00234 0.00000 -0.00711 0.00160 0.00000 41 4YY 0.00679 0.00000 0.00734 -0.00201 0.00000 42 4ZZ 0.00182 0.00000 0.00083 -0.00144 0.00000 43 4XY 0.00914 0.00000 0.00209 -0.01076 0.00000 44 4XZ 0.00000 -0.00445 0.00000 0.00000 0.00179 45 4YZ 0.00000 0.00257 0.00000 0.00000 0.00332 46 6 N 1S 0.02549 0.00000 0.00143 0.00248 0.00000 47 2S -0.05829 0.00000 -0.00235 -0.00407 0.00000 48 2PX 0.02126 0.00000 -0.08436 0.13377 0.00000 49 2PY 0.01228 0.00000 0.23118 -0.08436 0.00000 50 2PZ 0.00000 0.27555 0.00000 0.00000 -0.39707 51 3S -0.08096 0.00000 -0.02111 -0.03657 0.00000 52 3PX 0.02136 0.00000 -0.03642 0.06955 0.00000 53 3PY 0.01233 0.00000 0.11160 -0.03642 0.00000 54 3PZ 0.00000 0.18249 0.00000 0.00000 -0.31340 55 4XX -0.00234 0.00000 -0.00711 -0.00160 0.00000 56 4YY 0.00679 0.00000 0.00734 0.00201 0.00000 57 4ZZ 0.00182 0.00000 0.00083 0.00144 0.00000 58 4XY -0.00914 0.00000 -0.00209 -0.01076 0.00000 59 4XZ 0.00000 0.00445 0.00000 0.00000 0.00179 60 4YZ 0.00000 0.00257 0.00000 0.00000 -0.00332 61 7 B 1S -0.07268 0.00000 0.00657 0.01138 0.00000 62 2S 0.11745 0.00000 -0.00139 -0.00241 0.00000 63 2PX 0.15569 0.00000 -0.05669 -0.26139 0.00000 64 2PY 0.08989 0.00000 -0.19593 -0.05669 0.00000 65 2PZ 0.00000 0.15868 0.00000 0.00000 0.14937 66 3S 0.12212 0.00000 -0.01805 -0.03127 0.00000 67 3PX 0.03925 0.00000 0.01315 -0.01938 0.00000 68 3PY 0.02266 0.00000 -0.03457 0.01315 0.00000 69 3PZ 0.00000 0.08327 0.00000 0.00000 0.08571 70 4XX 0.00480 0.00000 -0.01499 -0.00972 0.00000 71 4YY -0.00538 0.00000 0.01289 0.00610 0.00000 72 4ZZ -0.00227 0.00000 -0.00182 -0.00315 0.00000 73 4XY 0.01018 0.00000 -0.00913 -0.02664 0.00000 74 4XZ 0.00000 -0.01357 0.00000 0.00000 0.00037 75 4YZ 0.00000 -0.00783 0.00000 0.00000 -0.01668 76 8 H 1S 0.18145 0.00000 -0.11591 -0.20076 0.00000 77 2S 0.17628 0.00000 -0.15665 -0.27133 0.00000 78 3PX -0.00684 0.00000 0.00359 0.00468 0.00000 79 3PY -0.00395 0.00000 0.00054 0.00359 0.00000 80 3PZ 0.00000 0.00259 0.00000 0.00000 0.00281 81 9 B 1S -0.07268 0.00000 0.00657 -0.01138 0.00000 82 2S 0.11745 0.00000 -0.00139 0.00241 0.00000 83 2PX -0.15569 0.00000 0.05669 -0.26139 0.00000 84 2PY 0.08989 0.00000 -0.19593 0.05669 0.00000 85 2PZ 0.00000 0.15868 0.00000 0.00000 -0.14937 86 3S 0.12212 0.00000 -0.01805 0.03127 0.00000 87 3PX -0.03925 0.00000 -0.01315 -0.01938 0.00000 88 3PY 0.02266 0.00000 -0.03457 -0.01315 0.00000 89 3PZ 0.00000 0.08327 0.00000 0.00000 -0.08571 90 4XX 0.00480 0.00000 -0.01499 0.00972 0.00000 91 4YY -0.00538 0.00000 0.01289 -0.00610 0.00000 92 4ZZ -0.00227 0.00000 -0.00182 0.00315 0.00000 93 4XY -0.01018 0.00000 0.00913 -0.02664 0.00000 94 4XZ 0.00000 0.01357 0.00000 0.00000 0.00037 95 4YZ 0.00000 -0.00783 0.00000 0.00000 0.01668 96 10 H 1S 0.18145 0.00000 -0.11591 0.20076 0.00000 97 2S 0.17628 0.00000 -0.15665 0.27133 0.00000 98 3PX 0.00684 0.00000 -0.00359 0.00468 0.00000 99 3PY -0.00395 0.00000 0.00054 -0.00359 0.00000 100 3PZ 0.00000 0.00259 0.00000 0.00000 -0.00281 101 11 B 1S -0.07268 0.00000 -0.01314 0.00000 0.00000 102 2S 0.11745 0.00000 0.00278 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 -0.16320 0.00000 104 2PY -0.17978 0.00000 -0.29411 0.00000 0.00000 105 2PZ 0.00000 0.15868 0.00000 0.00000 0.00000 106 3S 0.12212 0.00000 0.03611 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 -0.04216 0.00000 108 3PY -0.04532 0.00000 -0.01179 0.00000 0.00000 109 3PZ 0.00000 0.08327 0.00000 0.00000 0.00000 110 4XX -0.01047 0.00000 -0.02554 0.00000 0.00000 111 4YY 0.00989 0.00000 0.02973 0.00000 0.00000 112 4ZZ -0.00227 0.00000 0.00364 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 -0.01082 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.02927 115 4YZ 0.00000 0.01567 0.00000 0.00000 0.00000 116 12 H 1S 0.18145 0.00000 0.23181 0.00000 0.00000 117 2S 0.17628 0.00000 0.31330 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00153 0.00000 119 3PY 0.00790 0.00000 0.00675 0.00000 0.00000 120 3PZ 0.00000 0.00259 0.00000 0.00000 0.00000 21 22 23 24 25 (E)--O (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.27600 0.02423 0.02423 0.08942 0.11824 1 1 H 1S 0.00000 0.00000 0.00000 0.10140 0.00000 2 2S 0.00000 0.00000 0.00000 0.94621 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00610 4 3PY 0.00000 0.00000 0.00000 0.00724 0.00000 5 3PZ 0.01471 0.00814 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.10140 -0.05349 7 2S 0.00000 0.00000 0.00000 0.94621 -1.10886 8 3PX 0.00000 0.00000 0.00000 0.00627 -0.00317 9 3PY 0.00000 0.00000 0.00000 -0.00362 0.00536 10 3PZ -0.00735 -0.00407 -0.00705 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.10140 0.05349 12 2S 0.00000 0.00000 0.00000 0.94621 1.10886 13 3PX 0.00000 0.00000 0.00000 -0.00627 -0.00317 14 3PY 0.00000 0.00000 0.00000 -0.00362 -0.00536 15 3PZ -0.00735 -0.00407 0.00705 0.00000 0.00000 16 4 N 1S 0.00000 0.00000 0.00000 0.05885 0.00000 17 2S 0.00000 0.00000 0.00000 -0.10683 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.01964 19 2PY 0.00000 0.00000 0.00000 -0.11300 0.00000 20 2PZ 0.45850 0.23620 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 -0.69450 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05901 23 3PY 0.00000 0.00000 0.00000 -0.35465 0.00000 24 3PZ 0.36188 0.32877 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.00110 0.00000 26 4YY 0.00000 0.00000 0.00000 0.02781 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00875 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.01318 29 4XZ 0.00000 0.00000 0.03134 0.00000 0.00000 30 4YZ -0.00013 0.00916 0.00000 0.00000 0.00000 31 5 N 1S 0.00000 0.00000 0.00000 0.05885 -0.07459 32 2S 0.00000 0.00000 0.00000 -0.10683 0.08945 33 2PX 0.00000 0.00000 0.00000 -0.09786 0.18144 34 2PY 0.00000 0.00000 0.00000 0.05650 -0.09342 35 2PZ -0.22925 -0.11810 -0.20456 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.69450 1.21644 37 3PX 0.00000 0.00000 0.00000 -0.30714 0.42999 38 3PY 0.00000 0.00000 0.00000 0.17733 -0.28232 39 3PZ -0.18094 -0.16439 -0.28472 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.02058 -0.01552 41 4YY 0.00000 0.00000 0.00000 0.00613 -0.02840 42 4ZZ 0.00000 0.00000 0.00000 0.00875 -0.02631 43 4XY 0.00000 0.00000 0.00000 -0.01445 0.00030 44 4XZ 0.00332 -0.01753 0.00097 0.00000 0.00000 45 4YZ 0.00562 -0.02121 0.01753 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 0.00000 0.05885 0.07459 47 2S 0.00000 0.00000 0.00000 -0.10683 -0.08945 48 2PX 0.00000 0.00000 0.00000 0.09786 0.18144 49 2PY 0.00000 0.00000 0.00000 0.05650 0.09342 50 2PZ -0.22925 -0.11810 0.20456 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.69450 -1.21644 52 3PX 0.00000 0.00000 0.00000 0.30714 0.42999 53 3PY 0.00000 0.00000 0.00000 0.17733 0.28232 54 3PZ -0.18094 -0.16439 0.28472 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.02058 0.01552 56 4YY 0.00000 0.00000 0.00000 0.00613 0.02840 57 4ZZ 0.00000 0.00000 0.00000 0.00875 0.02631 58 4XY 0.00000 0.00000 0.00000 0.01445 0.00030 59 4XZ -0.00332 0.01753 0.00097 0.00000 0.00000 60 4YZ 0.00562 -0.02121 -0.01753 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00000 0.00639 0.02040 62 2S 0.00000 0.00000 0.00000 -0.06734 -0.02360 63 2PX 0.00000 0.00000 0.00000 -0.09637 0.07138 64 2PY 0.00000 0.00000 0.00000 -0.05564 0.07525 65 2PZ 0.08624 -0.20903 0.36205 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.08990 -0.02370 67 3PX 0.00000 0.00000 0.00000 -0.06986 -0.17569 68 3PY 0.00000 0.00000 0.00000 -0.04033 0.20177 69 3PZ 0.04949 -0.29186 0.50552 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00345 0.00111 71 4YY 0.00000 0.00000 0.00000 -0.01010 0.01180 72 4ZZ 0.00000 0.00000 0.00000 0.00046 -0.00652 73 4XY 0.00000 0.00000 0.00000 0.01356 -0.00358 74 4XZ -0.01668 -0.01380 0.00263 0.00000 0.00000 75 4YZ 0.01964 0.01330 0.01380 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 -0.00051 0.01417 77 2S 0.00000 0.00000 0.00000 0.21407 0.01252 78 3PX 0.00000 0.00000 0.00000 0.00256 -0.00254 79 3PY 0.00000 0.00000 0.00000 0.00148 0.00283 80 3PZ 0.00162 -0.00755 0.01308 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.00000 0.00639 -0.02040 82 2S 0.00000 0.00000 0.00000 -0.06734 0.02360 83 2PX 0.00000 0.00000 0.00000 0.09637 0.07138 84 2PY 0.00000 0.00000 0.00000 -0.05564 -0.07525 85 2PZ 0.08624 -0.20903 -0.36205 0.00000 0.00000 86 3S 0.00000 0.00000 0.00000 -0.08990 0.02370 87 3PX 0.00000 0.00000 0.00000 0.06986 -0.17569 88 3PY 0.00000 0.00000 0.00000 -0.04033 -0.20177 89 3PZ 0.04949 -0.29186 -0.50552 0.00000 0.00000 90 4XX 0.00000 0.00000 0.00000 0.00345 -0.00111 91 4YY 0.00000 0.00000 0.00000 -0.01010 -0.01180 92 4ZZ 0.00000 0.00000 0.00000 0.00046 0.00652 93 4XY 0.00000 0.00000 0.00000 -0.01356 -0.00358 94 4XZ 0.01668 0.01380 0.00263 0.00000 0.00000 95 4YZ 0.01964 0.01330 -0.01380 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 -0.00051 -0.01417 97 2S 0.00000 0.00000 0.00000 0.21407 -0.01252 98 3PX 0.00000 0.00000 0.00000 -0.00256 -0.00254 99 3PY 0.00000 0.00000 0.00000 0.00148 -0.00283 100 3PZ 0.00162 -0.00755 -0.01308 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00000 0.00639 0.00000 102 2S 0.00000 0.00000 0.00000 -0.06734 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 -0.05896 104 2PY 0.00000 0.00000 0.00000 0.11127 0.00000 105 2PZ -0.17247 0.41806 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 -0.08990 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 -0.52516 108 3PY 0.00000 0.00000 0.00000 0.08066 0.00000 109 3PZ -0.09897 0.58373 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 -0.01688 0.00000 111 4YY 0.00000 0.00000 0.00000 0.01023 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00046 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00711 114 4XZ 0.00000 0.00000 -0.02127 0.00000 0.00000 115 4YZ -0.00926 -0.01059 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 -0.00051 0.00000 117 2S 0.00000 0.00000 0.00000 0.21407 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 -0.00745 119 3PY 0.00000 0.00000 0.00000 -0.00296 0.00000 120 3PZ -0.00324 0.01510 0.00000 0.00000 0.00000 26 27 28 29 30 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.11824 0.12492 0.16896 0.19643 0.19643 1 1 H 1S -0.06176 0.00000 -0.02421 0.09321 0.00000 2 2S -1.28041 0.00000 -0.05341 0.64151 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.00548 4 3PY -0.00627 0.00000 0.00547 0.00353 0.00000 5 3PZ 0.00000 -0.00996 0.00000 0.00000 0.00000 6 2 H 1S 0.03088 0.00000 -0.02421 -0.04661 -0.08072 7 2S 0.64020 0.00000 -0.05341 -0.32075 -0.55556 8 3PX 0.00536 0.00000 0.00474 0.00085 -0.00402 9 3PY 0.00301 0.00000 -0.00274 0.00499 -0.00085 10 3PZ 0.00000 -0.00996 0.00000 0.00000 0.00000 11 3 H 1S 0.03088 0.00000 -0.02421 -0.04661 0.08072 12 2S 0.64020 0.00000 -0.05341 -0.32075 0.55556 13 3PX -0.00536 0.00000 -0.00474 -0.00085 -0.00402 14 3PY 0.00301 0.00000 -0.00274 0.00499 0.00085 15 3PZ 0.00000 -0.00996 0.00000 0.00000 0.00000 16 4 N 1S -0.08613 0.00000 0.06420 -0.05460 0.00000 17 2S 0.10329 0.00000 -0.06505 0.06823 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 -0.02076 19 2PY 0.23537 0.00000 0.03346 -0.14810 0.00000 20 2PZ 0.00000 -0.27828 0.00000 0.00000 0.00000 21 3S 1.40463 0.00000 -1.07967 0.93752 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.07010 23 3PY 0.59298 0.00000 0.36666 -0.37657 0.00000 24 3PZ 0.00000 -0.42572 0.00000 0.00000 0.00000 25 4XX -0.02881 0.00000 0.01685 -0.03601 0.00000 26 4YY -0.02189 0.00000 0.00510 0.01214 0.00000 27 4ZZ -0.03038 0.00000 0.04146 -0.02293 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00311 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.01151 0.00000 0.00000 0.00000 31 5 N 1S 0.04306 0.00000 0.06420 0.02730 0.04728 32 2S -0.05164 0.00000 -0.06505 -0.03411 -0.05909 33 2PX -0.09342 0.00000 0.02898 0.07312 0.10588 34 2PY 0.07357 0.00000 -0.01673 -0.02146 -0.07312 35 2PZ 0.00000 -0.27828 0.00000 0.00000 0.00000 36 3S -0.70231 0.00000 -1.07967 -0.46876 -0.81192 37 3PX -0.28232 0.00000 0.31754 0.19341 0.26490 38 3PY 0.10399 0.00000 -0.18333 -0.04157 -0.19341 39 3PZ 0.00000 -0.42572 0.00000 0.00000 0.00000 40 4XX 0.02037 0.00000 0.00804 -0.00207 0.00108 41 4YY 0.00498 0.00000 0.01392 0.01401 0.01959 42 4ZZ 0.01519 0.00000 0.04146 0.01147 0.01986 43 4XY 0.00744 0.00000 0.00588 0.01069 0.02163 44 4XZ 0.00000 -0.00997 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00576 0.00000 0.00000 0.00000 46 6 N 1S 0.04306 0.00000 0.06420 0.02730 -0.04728 47 2S -0.05164 0.00000 -0.06505 -0.03411 0.05909 48 2PX 0.09342 0.00000 -0.02898 -0.07312 0.10588 49 2PY 0.07357 0.00000 -0.01673 -0.02146 0.07312 50 2PZ 0.00000 -0.27828 0.00000 0.00000 0.00000 51 3S -0.70231 0.00000 -1.07967 -0.46876 0.81192 52 3PX 0.28232 0.00000 -0.31754 -0.19341 0.26490 53 3PY 0.10399 0.00000 -0.18333 -0.04157 0.19341 54 3PZ 0.00000 -0.42572 0.00000 0.00000 0.00000 55 4XX 0.02037 0.00000 0.00804 -0.00207 -0.00108 56 4YY 0.00498 0.00000 0.01392 0.01401 -0.01959 57 4ZZ 0.01519 0.00000 0.04146 0.01147 -0.01986 58 4XY -0.00744 0.00000 -0.00588 -0.01069 0.02163 59 4XZ 0.00000 0.00997 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00576 0.00000 0.00000 0.00000 61 7 B 1S 0.01178 0.00000 -0.07363 0.04353 -0.07540 62 2S -0.01362 0.00000 -0.03056 -0.04620 0.08002 63 2PX 0.07525 0.00000 0.07169 -0.01353 0.19783 64 2PY -0.01552 0.00000 0.04139 -0.18221 0.01353 65 2PZ 0.00000 0.20585 0.00000 0.00000 0.00000 66 3S -0.01368 0.00000 1.60965 -0.70707 1.22469 67 3PX 0.20177 0.00000 -0.07481 0.24222 0.48682 68 3PY -0.40867 0.00000 -0.04319 -0.76651 -0.24222 69 3PZ 0.00000 0.52683 0.00000 0.00000 0.00000 70 4XX 0.00680 0.00000 -0.00175 0.01406 0.01286 71 4YY 0.00065 0.00000 0.00433 -0.02202 0.00092 72 4ZZ -0.00377 0.00000 0.01934 -0.01031 0.01786 73 4XY -0.00617 0.00000 -0.00608 -0.00689 -0.01287 74 4XZ 0.00000 0.01207 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00697 0.00000 0.00000 0.00000 76 8 H 1S 0.00818 0.00000 -0.07667 0.02968 -0.05140 77 2S 0.00723 0.00000 -0.82843 0.61069 -1.05775 78 3PX 0.00283 0.00000 -0.00277 0.00885 -0.00176 79 3PY -0.00581 0.00000 -0.00160 -0.00846 -0.00885 80 3PZ 0.00000 0.01167 0.00000 0.00000 0.00000 81 9 B 1S 0.01178 0.00000 -0.07363 0.04353 0.07540 82 2S -0.01362 0.00000 -0.03056 -0.04620 -0.08002 83 2PX -0.07525 0.00000 -0.07169 0.01353 0.19783 84 2PY -0.01552 0.00000 0.04139 -0.18221 -0.01353 85 2PZ 0.00000 0.20585 0.00000 0.00000 0.00000 86 3S -0.01368 0.00000 1.60965 -0.70707 -1.22469 87 3PX -0.20177 0.00000 0.07481 -0.24222 0.48682 88 3PY -0.40867 0.00000 -0.04319 -0.76651 0.24222 89 3PZ 0.00000 0.52683 0.00000 0.00000 0.00000 90 4XX 0.00680 0.00000 -0.00175 0.01406 -0.01286 91 4YY 0.00065 0.00000 0.00433 -0.02202 -0.00092 92 4ZZ -0.00377 0.00000 0.01934 -0.01031 -0.01786 93 4XY 0.00617 0.00000 0.00608 0.00689 -0.01287 94 4XZ 0.00000 -0.01207 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00697 0.00000 0.00000 0.00000 96 10 H 1S 0.00818 0.00000 -0.07667 0.02968 0.05140 97 2S 0.00723 0.00000 -0.82843 0.61069 1.05775 98 3PX -0.00283 0.00000 0.00277 -0.00885 -0.00176 99 3PY -0.00581 0.00000 -0.00160 -0.00846 0.00885 100 3PZ 0.00000 0.01167 0.00000 0.00000 0.00000 101 11 B 1S -0.02356 0.00000 -0.07363 -0.08707 0.00000 102 2S 0.02725 0.00000 -0.03056 0.09240 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.17440 104 2PY 0.11483 0.00000 -0.08278 -0.20563 0.00000 105 2PZ 0.00000 0.20585 0.00000 0.00000 0.00000 106 3S 0.02737 0.00000 1.60965 1.41415 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.90635 108 3PY -0.05919 0.00000 0.08638 -0.34697 0.00000 109 3PZ 0.00000 0.52683 0.00000 0.00000 0.00000 110 4XX -0.01364 0.00000 0.00736 0.01566 0.00000 111 4YY -0.00126 0.00000 -0.00479 0.00026 0.00000 112 4ZZ 0.00753 0.00000 0.01934 0.02062 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 -0.02481 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 -0.01393 0.00000 0.00000 0.00000 116 12 H 1S -0.01637 0.00000 -0.07667 -0.05936 0.00000 117 2S -0.01446 0.00000 -0.82843 -1.22139 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.01357 119 3PY -0.00090 0.00000 0.00319 0.00687 0.00000 120 3PZ 0.00000 0.01167 0.00000 0.00000 0.00000 31 32 33 34 35 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24265 0.27191 0.27191 0.28680 0.34535 1 1 H 1S 0.00000 -0.07579 0.00000 0.02477 -0.08009 2 2S 0.00000 -0.75369 0.00000 -0.61002 0.32981 3 3PX 0.01888 0.00000 0.00918 0.00000 0.00000 4 3PY 0.00000 -0.00565 0.00000 0.00785 -0.01034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.03790 0.06564 0.02477 0.04004 7 2S 0.00000 0.37684 0.65271 -0.61002 -0.16491 8 3PX -0.00944 -0.00153 0.00653 0.00680 0.01516 9 3PY -0.01635 -0.00830 0.00153 -0.00393 0.01591 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.03790 -0.06564 0.02477 0.04004 12 2S 0.00000 0.37684 -0.65271 -0.61002 -0.16491 13 3PX -0.00944 0.00153 0.00653 -0.00680 -0.01516 14 3PY 0.01635 -0.00830 -0.00153 -0.00393 0.01591 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.02424 0.00000 0.03213 -0.03504 17 2S 0.00000 0.01309 0.00000 0.01513 0.03723 18 2PX -0.15559 0.00000 -0.21719 0.00000 0.00000 19 2PY 0.00000 0.13403 0.00000 0.12457 -0.12124 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 -0.77583 0.00000 -0.96957 0.79637 22 3PX -0.78559 0.00000 -0.66205 0.00000 0.00000 23 3PY 0.00000 0.39228 0.00000 0.90300 -0.63397 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.02718 0.00000 -0.01793 0.03158 26 4YY 0.00000 0.00565 0.00000 0.03692 -0.03763 27 4ZZ 0.00000 0.01390 0.00000 0.03846 -0.02047 28 4XY 0.02601 0.00000 0.02175 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.00000 -0.01212 -0.02100 0.03213 0.01752 32 2S 0.00000 -0.00655 -0.01134 0.01513 -0.01861 33 2PX 0.07780 0.03601 -0.15482 0.10788 0.15750 34 2PY 0.13475 0.19640 -0.03601 -0.06228 0.15156 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.38792 0.67189 -0.96957 -0.39819 37 3PX 0.39280 0.11681 -0.45972 0.78202 0.77086 38 3PY 0.68034 0.59460 -0.11681 -0.45150 0.70120 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.01951 -0.01964 -0.00140 0.02321 0.04201 41 4YY 0.01951 0.00323 -0.02703 -0.00422 -0.03899 42 4ZZ 0.00000 -0.00695 -0.01204 0.03846 0.01024 43 4XY -0.01301 -0.01480 -0.00388 -0.02743 0.00393 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 -0.01212 0.02100 0.03213 0.01752 47 2S 0.00000 -0.00655 0.01134 0.01513 -0.01861 48 2PX 0.07780 -0.03601 -0.15482 -0.10788 -0.15750 49 2PY -0.13475 0.19640 0.03601 -0.06228 0.15156 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.38792 -0.67189 -0.96957 -0.39819 52 3PX 0.39280 -0.11681 -0.45972 -0.78202 -0.77086 53 3PY -0.68034 0.59460 0.11681 -0.45150 0.70120 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01951 -0.01964 0.00140 0.02321 0.04201 56 4YY -0.01951 0.00323 0.02703 -0.00422 -0.03899 57 4ZZ 0.00000 -0.00695 0.01204 0.03846 0.01024 58 4XY -0.01301 0.01480 -0.00388 0.02743 -0.00393 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.02366 -0.04098 0.04001 0.04717 62 2S 0.00000 0.02414 -0.04182 -0.27148 -0.00394 63 2PX 0.01832 -0.15243 0.16439 -0.14820 0.05438 64 2PY -0.03174 0.01162 0.15243 -0.08556 0.27188 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.82328 1.42596 0.46648 -1.16559 67 3PX -0.81329 -0.92444 0.26420 -1.12668 0.84439 68 3PY 1.40867 0.80325 0.92444 -0.65049 0.87943 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00078 -0.02111 0.00279 0.00476 -0.01724 71 4YY 0.00078 0.01129 0.01421 -0.00614 0.00818 72 4ZZ 0.00000 -0.00677 0.01172 0.00639 -0.02011 73 4XY 0.00052 0.00659 0.01109 0.01090 -0.00401 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 0.01468 -0.02542 0.01440 -0.00785 77 2S 0.00000 0.76783 -1.32993 1.09451 -0.57965 78 3PX -0.00535 -0.00499 -0.00781 0.00826 -0.00570 79 3PY 0.00926 0.01357 0.00499 0.00477 0.00300 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.02366 0.04098 0.04001 0.04717 82 2S 0.00000 0.02414 0.04182 -0.27148 -0.00394 83 2PX 0.01832 0.15243 0.16439 0.14820 -0.05438 84 2PY 0.03174 0.01162 -0.15243 -0.08556 0.27188 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 -0.82328 -1.42596 0.46648 -1.16559 87 3PX -0.81329 0.92444 0.26420 1.12668 -0.84439 88 3PY -1.40867 0.80325 -0.92444 -0.65049 0.87943 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00078 -0.02111 -0.00279 0.00476 -0.01724 91 4YY -0.00078 0.01129 -0.01421 -0.00614 0.00818 92 4ZZ 0.00000 -0.00677 -0.01172 0.00639 -0.02011 93 4XY 0.00052 -0.00659 0.01109 -0.01090 0.00401 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 0.01468 0.02542 0.01440 -0.00785 97 2S 0.00000 0.76783 1.32993 1.09451 -0.57965 98 3PX -0.00535 0.00499 -0.00781 -0.00826 0.00570 99 3PY -0.00926 0.01357 -0.00499 0.00477 0.00300 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 -0.04732 0.00000 0.04001 -0.09434 102 2S 0.00000 -0.04829 0.00000 -0.27148 0.00787 103 2PX -0.03665 0.00000 -0.09963 0.00000 0.00000 104 2PY 0.00000 -0.25239 0.00000 0.17112 0.36607 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 1.64655 0.00000 0.46648 2.33118 107 3PX 1.62659 0.00000 -1.33698 0.00000 0.00000 108 3PY 0.00000 -0.79793 0.00000 1.30098 2.34196 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00351 0.00000 -0.01159 -0.00967 111 4YY 0.00000 0.01613 0.00000 0.01022 0.02778 112 4ZZ 0.00000 0.01353 0.00000 0.00639 0.04021 113 4XY -0.00104 0.00000 0.02251 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 -0.02935 0.00000 0.01440 0.01570 117 2S 0.00000 -1.53567 0.00000 1.09451 1.15931 118 3PX 0.01069 0.00000 -0.01645 0.00000 0.00000 119 3PY 0.00000 0.00493 0.00000 -0.00954 -0.00688 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E)--V (A1)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.34535 0.42104 0.45521 0.45521 0.47908 1 1 H 1S 0.00000 0.00000 -0.07188 0.00000 0.00000 2 2S 0.00000 0.00000 -0.10252 0.00000 0.00000 3 3PX -0.02467 0.00000 0.00000 0.03317 0.00000 4 3PY 0.00000 0.00000 -0.01503 0.00000 0.00000 5 3PZ 0.00000 -0.01311 0.00000 0.00000 -0.01049 6 2 H 1S 0.06936 0.00000 0.03594 -0.06225 0.00000 7 2S -0.28563 0.00000 0.05126 -0.08878 0.00000 8 3PX 0.00159 0.00000 0.02087 -0.00298 0.00000 9 3PY -0.01516 0.00000 0.02112 0.02087 0.00000 10 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00525 11 3 H 1S -0.06936 0.00000 0.03594 0.06225 0.00000 12 2S 0.28563 0.00000 0.05126 0.08878 0.00000 13 3PX 0.00159 0.00000 -0.02087 -0.00298 0.00000 14 3PY 0.01516 0.00000 0.02112 -0.02087 0.00000 15 3PZ 0.00000 -0.01311 0.00000 0.00000 0.00525 16 4 N 1S 0.00000 0.00000 0.00491 0.00000 0.00000 17 2S 0.00000 0.00000 -0.09787 0.00000 0.00000 18 2PX -0.24250 0.00000 0.00000 -0.05380 0.00000 19 2PY 0.00000 0.00000 0.09548 0.00000 0.00000 20 2PZ 0.00000 -0.01351 0.00000 0.00000 0.05143 21 3S 0.00000 0.00000 0.34937 0.00000 0.00000 22 3PX -1.14626 0.00000 0.00000 -0.12662 0.00000 23 3PY 0.00000 0.00000 -0.09682 0.00000 0.00000 24 3PZ 0.00000 0.11934 0.00000 0.00000 0.09155 25 4XX 0.00000 0.00000 0.02277 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.03366 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.01386 0.00000 0.00000 28 4XY -0.04903 0.00000 0.00000 0.00070 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 -0.02697 0.00000 0.00000 -0.03150 31 5 N 1S 0.03034 0.00000 -0.00246 0.00425 0.00000 32 2S -0.03224 0.00000 0.04894 -0.08476 0.00000 33 2PX 0.03030 0.00000 -0.06464 0.05816 0.00000 34 2PY -0.15750 0.00000 -0.01648 -0.06464 0.00000 35 2PZ 0.00000 -0.01351 0.00000 0.00000 -0.02572 36 3S -0.68968 0.00000 -0.17468 0.30256 0.00000 37 3PX 0.18891 0.00000 -0.01290 -0.10427 0.00000 38 3PY -0.77086 0.00000 -0.11917 -0.01290 0.00000 39 3PZ 0.00000 0.11934 0.00000 0.00000 -0.04577 40 4XX -0.00079 0.00000 0.01023 -0.01667 0.00000 41 4YY 0.00602 0.00000 -0.00479 0.00724 0.00000 42 4ZZ 0.01773 0.00000 0.00693 -0.01201 0.00000 43 4XY -0.04223 0.00000 -0.01380 0.02461 0.00000 44 4XZ 0.00000 -0.02336 0.00000 0.00000 0.03433 45 4YZ 0.00000 0.01349 0.00000 0.00000 0.02797 46 6 N 1S -0.03034 0.00000 -0.00246 -0.00425 0.00000 47 2S 0.03224 0.00000 0.04894 0.08476 0.00000 48 2PX 0.03030 0.00000 0.06464 0.05816 0.00000 49 2PY 0.15750 0.00000 -0.01648 0.06464 0.00000 50 2PZ 0.00000 -0.01351 0.00000 0.00000 -0.02572 51 3S 0.68968 0.00000 -0.17468 -0.30256 0.00000 52 3PX 0.18891 0.00000 0.01290 -0.10427 0.00000 53 3PY 0.77086 0.00000 -0.11917 0.01290 0.00000 54 3PZ 0.00000 0.11934 0.00000 0.00000 -0.04577 55 4XX 0.00079 0.00000 0.01023 0.01667 0.00000 56 4YY -0.00602 0.00000 -0.00479 -0.00724 0.00000 57 4ZZ -0.01773 0.00000 0.00693 0.01201 0.00000 58 4XY -0.04223 0.00000 0.01380 0.02461 0.00000 59 4XZ 0.00000 0.02336 0.00000 0.00000 -0.03433 60 4YZ 0.00000 0.01349 0.00000 0.00000 0.02797 61 7 B 1S -0.08170 0.00000 -0.00430 -0.00746 0.00000 62 2S 0.00682 0.00000 -0.38613 -0.66880 0.00000 63 2PX -0.33467 0.00000 -0.30506 -0.35323 0.00000 64 2PY -0.05438 0.00000 -0.00097 -0.30506 0.00000 65 2PZ 0.00000 0.67329 0.00000 0.00000 0.46742 66 3S 2.01886 0.00000 0.69373 1.20157 0.00000 67 3PX -1.85445 0.00000 0.81219 1.20962 0.00000 68 3PY -0.84439 0.00000 0.27179 0.81219 0.00000 69 3PZ 0.00000 -0.59868 0.00000 0.00000 -0.57143 70 4XX 0.01132 0.00000 -0.06669 -0.06006 0.00000 71 4YY 0.00437 0.00000 -0.00449 -0.06323 0.00000 72 4ZZ 0.03483 0.00000 0.00899 0.01557 0.00000 73 4XY 0.01931 0.00000 0.00184 -0.03379 0.00000 74 4XZ 0.00000 0.00683 0.00000 0.00000 -0.01713 75 4YZ 0.00000 0.00394 0.00000 0.00000 -0.01906 76 8 H 1S 0.01360 0.00000 -0.15573 -0.26974 0.00000 77 2S 1.00399 0.00000 -0.46471 -0.80491 0.00000 78 3PX 0.00358 0.00000 0.00740 0.01686 0.00000 79 3PY 0.00570 0.00000 0.00832 0.00740 0.00000 80 3PZ 0.00000 0.01138 0.00000 0.00000 -0.00167 81 9 B 1S 0.08170 0.00000 -0.00430 0.00746 0.00000 82 2S -0.00682 0.00000 -0.38613 0.66880 0.00000 83 2PX -0.33467 0.00000 0.30506 -0.35323 0.00000 84 2PY 0.05438 0.00000 -0.00097 0.30506 0.00000 85 2PZ 0.00000 0.67329 0.00000 0.00000 0.46742 86 3S -2.01886 0.00000 0.69373 -1.20157 0.00000 87 3PX -1.85445 0.00000 -0.81219 1.20962 0.00000 88 3PY 0.84439 0.00000 0.27179 -0.81219 0.00000 89 3PZ 0.00000 -0.59868 0.00000 0.00000 -0.57143 90 4XX -0.01132 0.00000 -0.06669 0.06006 0.00000 91 4YY -0.00437 0.00000 -0.00449 0.06323 0.00000 92 4ZZ -0.03483 0.00000 0.00899 -0.01557 0.00000 93 4XY 0.01931 0.00000 -0.00184 -0.03379 0.00000 94 4XZ 0.00000 -0.00683 0.00000 0.00000 0.01713 95 4YZ 0.00000 0.00394 0.00000 0.00000 -0.01906 96 10 H 1S -0.01360 0.00000 -0.15573 0.26974 0.00000 97 2S -1.00399 0.00000 -0.46471 0.80491 0.00000 98 3PX 0.00358 0.00000 -0.00740 0.01686 0.00000 99 3PY -0.00570 0.00000 0.00832 -0.00740 0.00000 100 3PZ 0.00000 0.01138 0.00000 0.00000 -0.00167 101 11 B 1S 0.00000 0.00000 0.00861 0.00000 0.00000 102 2S 0.00000 0.00000 0.77227 0.00000 0.00000 103 2PX -0.24048 0.00000 0.00000 0.17516 0.00000 104 2PY 0.00000 0.00000 -0.52936 0.00000 0.00000 105 2PZ 0.00000 0.67329 0.00000 0.00000 -0.93484 106 3S 0.00000 0.00000 -1.38746 0.00000 0.00000 107 3PX -0.39192 0.00000 0.00000 -0.19713 0.00000 108 3PY 0.00000 0.00000 1.67854 0.00000 0.00000 109 3PZ 0.00000 -0.59868 0.00000 0.00000 1.14286 110 4XX 0.00000 0.00000 0.04284 0.00000 0.00000 111 4YY 0.00000 0.00000 0.09953 0.00000 0.00000 112 4ZZ 0.00000 0.00000 -0.01798 0.00000 0.00000 113 4XY 0.01236 0.00000 0.00000 -0.03697 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 -0.00789 0.00000 0.00000 -0.04872 116 12 H 1S 0.00000 0.00000 0.31147 0.00000 0.00000 117 2S 0.00000 0.00000 0.92942 0.00000 0.00000 118 3PX -0.00629 0.00000 0.00000 0.00404 0.00000 119 3PY 0.00000 0.00000 0.02114 0.00000 0.00000 120 3PZ 0.00000 0.01138 0.00000 0.00000 0.00334 41 42 43 44 45 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.47908 0.50095 0.55317 0.55317 0.63681 1 1 H 1S 0.00000 -0.21845 -0.13715 0.00000 -0.19076 2 2S 0.00000 -0.02012 -0.30283 0.00000 0.13850 3 3PX 0.00000 0.00000 0.00000 0.00190 0.00000 4 3PY 0.00000 -0.02122 -0.02421 0.00000 -0.00020 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.21845 0.06857 -0.11877 -0.19076 7 2S 0.00000 -0.02012 0.15142 -0.26226 0.13850 8 3PX 0.00000 -0.01838 0.01131 -0.01768 -0.00017 9 3PY 0.00000 0.01061 -0.00462 0.01131 0.00010 10 3PZ 0.00909 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.21845 0.06857 0.11877 -0.19076 12 2S 0.00000 -0.02012 0.15142 0.26226 0.13850 13 3PX 0.00000 0.01838 -0.01131 -0.01768 0.00017 14 3PY 0.00000 0.01061 -0.00462 -0.01131 0.00010 15 3PZ -0.00909 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 -0.01488 -0.05582 0.00000 -0.03813 17 2S 0.00000 0.06917 0.19358 0.00000 0.27890 18 2PX 0.00000 0.00000 0.00000 -0.00996 0.00000 19 2PY 0.00000 -0.05197 -0.10816 0.00000 -0.31128 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.01029 -0.36345 0.00000 -0.50898 22 3PX 0.00000 0.00000 0.00000 0.14331 0.00000 23 3PY 0.00000 -0.03803 -0.14059 0.00000 0.33159 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.03267 -0.11894 0.00000 -0.02098 26 4YY 0.00000 -0.04472 -0.02854 0.00000 -0.02954 27 4ZZ 0.00000 0.03509 0.09244 0.00000 0.09798 28 4XY 0.00000 0.00000 0.00000 0.01040 0.00000 29 4XZ -0.04780 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.00000 -0.01488 0.02791 -0.04834 -0.03813 32 2S 0.00000 0.06917 -0.09679 0.16765 0.27890 33 2PX 0.00000 -0.04501 0.04252 -0.08361 -0.26957 34 2PY 0.00000 0.02599 -0.03451 0.04252 0.15564 35 2PZ -0.04454 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.01029 0.18172 -0.31476 -0.50898 37 3PX 0.00000 -0.03293 0.12293 -0.06961 0.28717 38 3PY 0.00000 0.01901 0.07234 0.12293 -0.16580 39 3PZ -0.07928 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.02537 0.03233 -0.04039 -0.02740 41 4YY 0.00000 0.01332 0.04141 -0.08733 -0.02312 42 4ZZ 0.00000 0.03509 -0.04622 0.08005 0.09798 43 4XY 0.00000 0.03869 0.02710 -0.03654 0.00428 44 4XZ 0.01167 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.03433 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 -0.01488 0.02791 0.04834 -0.03813 47 2S 0.00000 0.06917 -0.09679 -0.16765 0.27890 48 2PX 0.00000 0.04501 -0.04252 -0.08361 0.26957 49 2PY 0.00000 0.02599 -0.03451 -0.04252 0.15564 50 2PZ 0.04454 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.01029 0.18172 0.31476 -0.50898 52 3PX 0.00000 0.03293 -0.12293 -0.06961 -0.28717 53 3PY 0.00000 0.01901 0.07234 -0.12293 -0.16580 54 3PZ 0.07928 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.02537 0.03233 0.04039 -0.02740 56 4YY 0.00000 0.01332 0.04141 0.08733 -0.02312 57 4ZZ 0.00000 0.03509 -0.04622 -0.08005 0.09798 58 4XY 0.00000 -0.03869 -0.02710 -0.03654 -0.00428 59 4XZ 0.01167 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.03433 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 -0.00476 0.01109 0.01920 0.08325 62 2S 0.00000 -0.50304 -0.36782 -0.63709 -0.48237 63 2PX 0.00000 -0.28629 0.46157 -0.02165 0.34499 64 2PY 0.00000 -0.16529 -0.55462 0.46157 0.19918 65 2PZ -0.80959 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.92198 0.33419 0.57884 0.39366 67 3PX 0.00000 0.61741 -0.45579 0.30226 -0.47545 68 3PY 0.00000 0.35646 0.82856 -0.45579 -0.27450 69 3PZ 0.98975 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.07719 0.06979 -0.07278 0.03832 71 4YY 0.00000 -0.01084 -0.08845 0.04046 0.04771 72 4ZZ 0.00000 0.00371 -0.01040 -0.01801 -0.07301 73 4XY 0.00000 -0.06636 -0.06538 0.01587 -0.00939 74 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.01713 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.25261 -0.00722 -0.01251 0.15144 77 2S 0.00000 -0.27967 -0.10165 -0.17607 0.02138 78 3PX 0.00000 0.00693 0.00370 -0.00800 -0.00160 79 3PY 0.00000 0.00400 -0.01227 0.00370 -0.00093 80 3PZ 0.00289 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 -0.00476 0.01109 -0.01920 0.08325 82 2S 0.00000 -0.50304 -0.36782 0.63709 -0.48237 83 2PX 0.00000 0.28629 -0.46157 -0.02165 -0.34499 84 2PY 0.00000 -0.16529 -0.55462 -0.46157 0.19918 85 2PZ 0.80959 0.00000 0.00000 0.00000 0.00000 86 3S 0.00000 0.92198 0.33419 -0.57884 0.39366 87 3PX 0.00000 -0.61741 0.45579 0.30226 0.47545 88 3PY 0.00000 0.35646 0.82856 0.45579 -0.27450 89 3PZ -0.98975 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 -0.07719 0.06979 0.07278 0.03832 91 4YY 0.00000 -0.01084 -0.08845 -0.04046 0.04771 92 4ZZ 0.00000 0.00371 -0.01040 0.01801 -0.07301 93 4XY 0.00000 0.06636 0.06538 0.01587 0.00939 94 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 95 4YZ -0.01713 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 -0.25261 -0.00722 0.01251 0.15144 97 2S 0.00000 -0.27967 -0.10165 0.17607 0.02138 98 3PX 0.00000 -0.00693 -0.00370 -0.00800 0.00160 99 3PY 0.00000 0.00400 -0.01227 -0.00370 -0.00093 100 3PZ -0.00289 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 -0.00476 -0.02217 0.00000 0.08325 102 2S 0.00000 -0.50304 0.73565 0.00000 -0.48237 103 2PX 0.00000 0.00000 0.00000 -0.82111 0.00000 104 2PY 0.00000 0.33058 0.24484 0.00000 -0.39836 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 0.92198 -0.66838 0.00000 0.39366 107 3PX 0.00000 0.00000 0.00000 1.09171 0.00000 108 3PY 0.00000 -0.71293 0.03910 0.00000 0.54900 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 0.02234 -0.00028 0.00000 0.05241 111 4YY 0.00000 -0.11037 0.03760 0.00000 0.03362 112 4ZZ 0.00000 0.00371 0.02079 0.00000 -0.07301 113 4XY 0.00000 0.00000 0.00000 0.12911 0.00000 114 4XZ 0.00917 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 -0.25261 0.01444 0.00000 0.15144 117 2S 0.00000 -0.27967 0.20331 0.00000 0.02138 118 3PX 0.00000 0.00000 0.00000 -0.01441 0.00000 119 3PY 0.00000 -0.00800 -0.00587 0.00000 0.00185 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.67009 0.76389 0.76389 0.79008 0.79008 1 1 H 1S 0.00000 0.01679 0.00000 0.00000 0.00000 2 2S 0.00000 -0.05712 0.00000 0.00000 0.00000 3 3PX -0.04825 0.00000 -0.02746 0.00000 0.00000 4 3PY 0.00000 -0.02983 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.01189 6 2 H 1S 0.00000 -0.00839 0.01454 0.00000 0.00000 7 2S 0.00000 0.02856 -0.04946 0.00000 0.00000 8 3PX 0.02412 0.00103 -0.02924 0.00000 0.00000 9 3PY 0.04178 -0.02805 0.00103 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.01029 -0.00594 11 3 H 1S 0.00000 -0.00839 -0.01454 0.00000 0.00000 12 2S 0.00000 0.02856 0.04946 0.00000 0.00000 13 3PX 0.02412 -0.00103 -0.02924 0.00000 0.00000 14 3PY -0.04178 -0.02805 -0.00103 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 -0.01029 -0.00594 16 4 N 1S 0.00000 -0.02509 0.00000 0.00000 0.00000 17 2S 0.00000 0.14133 0.00000 0.00000 0.00000 18 2PX -0.33935 0.00000 -0.33325 0.00000 0.00000 19 2PY 0.00000 0.15812 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.82501 21 3S 0.00000 0.86557 0.00000 0.00000 0.00000 22 3PX -0.22919 0.00000 0.73218 0.00000 0.00000 23 3PY 0.00000 -0.90075 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 1.07539 25 4XX 0.00000 0.01901 0.00000 0.00000 0.00000 26 4YY 0.00000 0.06054 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.02954 0.00000 0.00000 0.00000 28 4XY -0.07986 0.00000 -0.12502 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.01254 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.04030 31 5 N 1S 0.00000 0.01254 -0.02173 0.00000 0.00000 32 2S 0.00000 -0.07067 0.12240 0.00000 0.00000 33 2PX 0.16967 -0.21277 0.03528 0.00000 0.00000 34 2PY 0.29388 -0.21041 -0.21277 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.71448 0.41251 36 3S 0.00000 -0.43279 0.74961 0.00000 0.00000 37 3PX 0.11460 0.70708 -0.49252 0.00000 0.00000 38 3PY 0.19849 0.32395 0.70708 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.93132 -0.53770 40 4XX 0.05990 -0.10629 -0.00344 0.00000 0.00000 41 4YY -0.05990 0.06651 0.07234 0.00000 0.00000 42 4ZZ 0.00000 0.01477 -0.02558 0.00000 0.00000 43 4XY 0.03993 -0.04376 -0.04924 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.02709 -0.02288 45 4YZ 0.00000 0.00000 0.00000 -0.02288 0.00067 46 6 N 1S 0.00000 0.01254 0.02173 0.00000 0.00000 47 2S 0.00000 -0.07067 -0.12240 0.00000 0.00000 48 2PX 0.16967 0.21277 0.03528 0.00000 0.00000 49 2PY -0.29388 -0.21041 0.21277 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.71448 0.41251 51 3S 0.00000 -0.43279 -0.74961 0.00000 0.00000 52 3PX 0.11460 -0.70708 -0.49252 0.00000 0.00000 53 3PY -0.19849 0.32395 -0.70708 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.93132 -0.53770 55 4XX -0.05990 -0.10629 0.00344 0.00000 0.00000 56 4YY 0.05990 0.06651 -0.07234 0.00000 0.00000 57 4ZZ 0.00000 0.01477 0.02558 0.00000 0.00000 58 4XY 0.03993 0.04376 -0.04924 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.02709 0.02288 60 4YZ 0.00000 0.00000 0.00000 0.02288 0.00067 61 7 B 1S 0.00000 0.01201 0.02080 0.00000 0.00000 62 2S 0.00000 0.51183 0.88652 0.00000 0.00000 63 2PX -0.35730 -0.03538 -0.50768 0.00000 0.00000 64 2PY 0.61887 -0.46683 -0.03538 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.05951 0.03436 66 3S 0.00000 -1.27432 -2.20718 0.00000 0.00000 67 3PX 0.13573 1.50934 3.62872 0.00000 0.00000 68 3PY -0.23509 1.88589 1.50934 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.36869 -0.21286 70 4XX -0.07389 0.04205 0.06292 0.00000 0.00000 71 4YY 0.07389 -0.04585 -0.06950 0.00000 0.00000 72 4ZZ 0.00000 -0.00143 -0.00247 0.00000 0.00000 73 4XY 0.04926 0.07645 0.13903 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00158 0.01720 75 4YZ 0.00000 0.00000 0.00000 0.01720 -0.02144 76 8 H 1S 0.00000 0.04997 0.08655 0.00000 0.00000 77 2S 0.00000 -1.26025 -2.18282 0.00000 0.00000 78 3PX -0.01605 0.00872 0.01817 0.00000 0.00000 79 3PY 0.02779 0.00810 0.00872 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.01549 -0.00894 81 9 B 1S 0.00000 0.01201 -0.02080 0.00000 0.00000 82 2S 0.00000 0.51183 -0.88652 0.00000 0.00000 83 2PX -0.35730 0.03538 -0.50768 0.00000 0.00000 84 2PY -0.61887 -0.46683 0.03538 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.05951 0.03436 86 3S 0.00000 -1.27432 2.20718 0.00000 0.00000 87 3PX 0.13573 -1.50934 3.62872 0.00000 0.00000 88 3PY 0.23509 1.88589 -1.50934 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.36869 -0.21286 90 4XX 0.07389 0.04205 -0.06292 0.00000 0.00000 91 4YY -0.07389 -0.04585 0.06950 0.00000 0.00000 92 4ZZ 0.00000 -0.00143 0.00247 0.00000 0.00000 93 4XY 0.04926 -0.07645 0.13903 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00158 -0.01720 95 4YZ 0.00000 0.00000 0.00000 -0.01720 -0.02144 96 10 H 1S 0.00000 0.04997 -0.08655 0.00000 0.00000 97 2S 0.00000 -1.26025 2.18282 0.00000 0.00000 98 3PX -0.01605 -0.00872 0.01817 0.00000 0.00000 99 3PY -0.02779 0.00810 -0.00872 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.01549 -0.00894 101 11 B 1S 0.00000 -0.02402 0.00000 0.00000 0.00000 102 2S 0.00000 -1.02367 0.00000 0.00000 0.00000 103 2PX 0.71461 0.00000 -0.44640 0.00000 0.00000 104 2PY 0.00000 -0.52811 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06872 106 3S 0.00000 2.54863 0.00000 0.00000 0.00000 107 3PX -0.27146 0.00000 1.01448 0.00000 0.00000 108 3PY 0.00000 4.50014 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.42572 110 4XX 0.00000 0.16243 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.15483 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00285 0.00000 0.00000 0.00000 113 4XY -0.09853 0.00000 0.00661 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.03138 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00835 116 12 H 1S 0.00000 -0.09993 0.00000 0.00000 0.00000 117 2S 0.00000 2.52051 0.00000 0.00000 0.00000 118 3PX 0.03209 0.00000 0.00307 0.00000 0.00000 119 3PY 0.00000 0.02320 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.01789 51 52 53 54 55 (E)--V (E)--V (A1)--V (A1)--V (A1)--V Eigenvalues -- 0.83798 0.83798 0.87422 0.88043 0.88489 1 1 H 1S -0.55499 0.00000 -0.38572 0.00000 0.20579 2 2S 1.45222 0.00000 0.59686 0.00000 -0.83834 3 3PX 0.00000 -0.01457 0.00000 0.00000 0.00000 4 3PY -0.13871 0.00000 -0.04595 0.00000 0.09861 5 3PZ 0.00000 0.00000 0.00000 0.01199 0.00000 6 2 H 1S 0.27749 -0.48063 -0.38572 0.00000 0.20579 7 2S -0.72611 1.25766 0.59686 0.00000 -0.83834 8 3PX 0.05376 -0.10768 -0.03980 0.00000 0.08540 9 3PY -0.04560 0.05376 0.02298 0.00000 -0.04930 10 3PZ 0.00000 0.00000 0.00000 0.01199 0.00000 11 3 H 1S 0.27749 0.48063 -0.38572 0.00000 0.20579 12 2S -0.72611 -1.25766 0.59686 0.00000 -0.83834 13 3PX -0.05376 -0.10768 0.03980 0.00000 -0.08540 14 3PY -0.04560 -0.05376 0.02298 0.00000 -0.04930 15 3PZ 0.00000 0.00000 0.00000 0.01199 0.00000 16 4 N 1S -0.03120 0.00000 0.00378 0.00000 0.02603 17 2S 0.19786 0.00000 0.02868 0.00000 -0.09780 18 2PX 0.00000 -0.18601 0.00000 0.00000 0.00000 19 2PY 0.46009 0.00000 0.14103 0.00000 -0.48749 20 2PZ 0.00000 0.00000 0.00000 -0.58044 0.00000 21 3S -0.23821 0.00000 -0.43486 0.00000 -0.31884 22 3PX 0.00000 0.26538 0.00000 0.00000 0.00000 23 3PY -0.85138 0.00000 0.24232 0.00000 1.31752 24 3PZ 0.00000 0.00000 0.00000 0.96297 0.00000 25 4XX 0.11185 0.00000 0.05504 0.00000 0.00394 26 4YY -0.21289 0.00000 -0.12805 0.00000 0.02610 27 4ZZ 0.08187 0.00000 0.04929 0.00000 -0.02671 28 4XY 0.00000 -0.01205 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00670 0.00000 31 5 N 1S 0.01560 -0.02702 0.00378 0.00000 0.02603 32 2S -0.09893 0.17135 0.02868 0.00000 -0.09780 33 2PX -0.27977 0.29856 0.12213 0.00000 -0.42218 34 2PY -0.02448 -0.27977 -0.07051 0.00000 0.24375 35 2PZ 0.00000 0.00000 0.00000 -0.58044 0.00000 36 3S 0.11911 -0.20630 -0.43486 0.00000 -0.31884 37 3PX 0.48357 -0.57219 0.20985 0.00000 1.14100 38 3PY -0.01381 0.48357 -0.12116 0.00000 -0.65876 39 3PZ 0.00000 0.00000 0.00000 0.96297 0.00000 40 4XX 0.05803 -0.11858 -0.08228 0.00000 0.02056 41 4YY -0.00751 0.03108 0.00927 0.00000 0.00948 42 4ZZ -0.04094 0.07090 0.04929 0.00000 -0.02671 43 4XY -0.08640 0.13761 0.09155 0.00000 -0.01108 44 4XZ 0.00000 0.00000 0.00000 -0.00581 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00335 0.00000 46 6 N 1S 0.01560 0.02702 0.00378 0.00000 0.02603 47 2S -0.09893 -0.17135 0.02868 0.00000 -0.09780 48 2PX 0.27977 0.29856 -0.12213 0.00000 0.42218 49 2PY -0.02448 0.27977 -0.07051 0.00000 0.24375 50 2PZ 0.00000 0.00000 0.00000 -0.58044 0.00000 51 3S 0.11911 0.20630 -0.43486 0.00000 -0.31884 52 3PX -0.48357 -0.57219 -0.20985 0.00000 -1.14100 53 3PY -0.01381 -0.48357 -0.12116 0.00000 -0.65876 54 3PZ 0.00000 0.00000 0.00000 0.96297 0.00000 55 4XX 0.05803 0.11858 -0.08228 0.00000 0.02056 56 4YY -0.00751 -0.03108 0.00927 0.00000 0.00948 57 4ZZ -0.04094 -0.07090 0.04929 0.00000 -0.02671 58 4XY 0.08640 0.13761 -0.09155 0.00000 0.01108 59 4XZ 0.00000 0.00000 0.00000 0.00581 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00335 0.00000 61 7 B 1S -0.02267 -0.03927 0.01488 0.00000 0.02385 62 2S 0.16499 0.28577 0.64718 0.00000 0.50961 63 2PX 0.12079 0.20638 0.23690 0.00000 -0.07093 64 2PY 0.06691 0.12079 0.13678 0.00000 -0.04095 65 2PZ 0.00000 0.00000 0.00000 -0.02514 0.00000 66 3S -0.64989 -1.12564 -1.63996 0.00000 -0.31814 67 3PX -0.29014 -0.95651 -1.22667 0.00000 -1.00034 68 3PY -0.62148 -0.29014 -0.70822 0.00000 -0.57755 69 3PZ 0.00000 0.00000 0.00000 -0.54129 0.00000 70 4XX -0.09882 -0.10891 -0.10535 0.00000 -0.03314 71 4YY 0.01445 -0.03721 0.05716 0.00000 0.03965 72 4ZZ 0.04977 0.08621 0.06528 0.00000 0.01954 73 4XY -0.04140 -0.11320 -0.16251 0.00000 -0.07279 74 4XZ 0.00000 0.00000 0.00000 -0.05437 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.03139 0.00000 76 8 H 1S -0.15341 -0.26572 -0.26789 0.00000 -0.19988 77 2S 0.70240 1.21658 1.66852 0.00000 1.11115 78 3PX -0.00877 -0.04251 -0.03509 0.00000 -0.00404 79 3PY -0.03238 -0.00877 -0.02026 0.00000 -0.00233 80 3PZ 0.00000 0.00000 0.00000 -0.04349 0.00000 81 9 B 1S -0.02267 0.03927 0.01488 0.00000 0.02385 82 2S 0.16499 -0.28577 0.64718 0.00000 0.50961 83 2PX -0.12079 0.20638 -0.23690 0.00000 0.07093 84 2PY 0.06691 -0.12079 0.13678 0.00000 -0.04095 85 2PZ 0.00000 0.00000 0.00000 -0.02514 0.00000 86 3S -0.64989 1.12564 -1.63996 0.00000 -0.31814 87 3PX 0.29014 -0.95651 1.22667 0.00000 1.00034 88 3PY -0.62148 0.29014 -0.70822 0.00000 -0.57755 89 3PZ 0.00000 0.00000 0.00000 -0.54129 0.00000 90 4XX -0.09882 0.10891 -0.10535 0.00000 -0.03314 91 4YY 0.01445 0.03721 0.05716 0.00000 0.03965 92 4ZZ 0.04977 -0.08621 0.06528 0.00000 0.01954 93 4XY 0.04140 -0.11320 0.16251 0.00000 0.07279 94 4XZ 0.00000 0.00000 0.00000 0.05437 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.03139 0.00000 96 10 H 1S -0.15341 0.26572 -0.26789 0.00000 -0.19988 97 2S 0.70240 -1.21658 1.66852 0.00000 1.11115 98 3PX 0.00877 -0.04251 0.03509 0.00000 0.00404 99 3PY -0.03238 0.00877 -0.02026 0.00000 -0.00233 100 3PZ 0.00000 0.00000 0.00000 -0.04349 0.00000 101 11 B 1S 0.04534 0.00000 0.01488 0.00000 0.02385 102 2S -0.32997 0.00000 0.64718 0.00000 0.50961 103 2PX 0.00000 -0.00283 0.00000 0.00000 0.00000 104 2PY 0.27611 0.00000 -0.27355 0.00000 0.08190 105 2PZ 0.00000 0.00000 0.00000 -0.02514 0.00000 106 3S 1.29977 0.00000 -1.63996 0.00000 -0.31814 107 3PX 0.00000 -0.45396 0.00000 0.00000 0.00000 108 3PY -1.12402 0.00000 1.41644 0.00000 1.15509 109 3PZ 0.00000 0.00000 0.00000 -0.54129 0.00000 110 4XX -0.03437 0.00000 0.13842 0.00000 0.07604 111 4YY 0.20310 0.00000 -0.18661 0.00000 -0.06953 112 4ZZ -0.09954 0.00000 0.06528 0.00000 0.01954 113 4XY 0.00000 -0.04149 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 0.06278 0.00000 116 12 H 1S 0.30683 0.00000 -0.26789 0.00000 -0.19988 117 2S -1.40479 0.00000 1.66852 0.00000 1.11115 118 3PX 0.00000 -0.02732 0.00000 0.00000 0.00000 119 3PY -0.04757 0.00000 0.04051 0.00000 0.00466 120 3PZ 0.00000 0.00000 0.00000 -0.04349 0.00000 56 57 58 59 60 (E)--V (E)--V (A2)--V (E)--V (E)--V Eigenvalues -- 0.88908 0.88908 1.02087 1.07175 1.07175 1 1 H 1S 0.26848 0.00000 0.00000 -0.08057 0.00000 2 2S -0.95040 0.00000 0.00000 0.00248 0.00000 3 3PX 0.00000 -0.00322 0.05817 0.00000 0.10870 4 3PY 0.07850 0.00000 0.00000 -0.02742 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.13424 -0.23251 0.00000 0.04029 -0.06978 7 2S 0.47520 0.82307 0.00000 -0.00124 0.00215 8 3PX -0.03260 -0.05968 -0.02908 0.05894 0.00661 9 3PY 0.02204 0.03260 -0.05037 0.07467 0.05894 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.13424 0.23251 0.00000 0.04029 0.06978 12 2S 0.47520 -0.82307 0.00000 -0.00124 -0.00215 13 3PX 0.03260 -0.05968 -0.02908 -0.05894 0.00661 14 3PY 0.02204 -0.03260 0.05037 0.07467 -0.05894 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.01512 0.00000 0.00000 0.00007 0.00000 17 2S -0.23390 0.00000 0.00000 -0.34085 0.00000 18 2PX 0.00000 0.46545 -0.38439 0.00000 -0.45864 19 2PY -0.27631 0.00000 0.00000 0.20414 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.29086 0.00000 0.00000 0.30633 0.00000 22 3PX 0.00000 -1.53824 1.97816 0.00000 1.95743 23 3PY 0.59828 0.00000 0.00000 -0.19692 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.05755 0.00000 0.00000 -0.06053 0.00000 26 4YY 0.07074 0.00000 0.00000 -0.07279 0.00000 27 4ZZ -0.06870 0.00000 0.00000 -0.00037 0.00000 28 4XY 0.00000 0.00228 0.08702 0.00000 0.04338 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S -0.00756 -0.01309 0.00000 -0.00004 0.00006 32 2S 0.11695 0.20256 0.00000 0.17043 -0.29519 33 2PX -0.08190 0.32359 0.19220 -0.28699 0.03845 34 2PY -0.41817 0.08190 0.33289 -0.29294 -0.28699 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.14543 -0.25189 0.00000 -0.15316 0.26529 37 3PX 0.40701 -0.83327 -0.98908 0.93286 0.34167 38 3PY 1.30325 -0.40701 -1.71314 1.41884 0.93286 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.02082 -0.03263 -0.06526 0.06304 -0.04412 41 4YY 0.01422 0.02121 0.06526 0.00362 -0.07135 42 4ZZ 0.03435 0.05950 0.00000 0.00018 -0.00032 43 4XY 0.03108 0.05612 -0.04351 0.01572 0.01616 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.00756 0.01309 0.00000 -0.00004 -0.00006 47 2S 0.11695 -0.20256 0.00000 0.17043 0.29519 48 2PX 0.08190 0.32359 0.19220 0.28699 0.03845 49 2PY -0.41817 -0.08190 -0.33289 -0.29294 0.28699 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.14543 0.25189 0.00000 -0.15316 -0.26529 52 3PX -0.40701 -0.83327 -0.98908 -0.93286 0.34167 53 3PY 1.30325 0.40701 1.71314 1.41884 -0.93286 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.02082 0.03263 0.06526 0.06304 0.04412 56 4YY 0.01422 -0.02121 -0.06526 0.00362 0.07135 57 4ZZ 0.03435 -0.05950 0.00000 0.00018 0.00032 58 4XY -0.03108 0.05612 -0.04351 -0.01572 0.01616 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S -0.03455 0.05984 0.00000 -0.03179 -0.05507 62 2S 0.18545 -0.32122 0.00000 -0.37198 -0.64428 63 2PX 0.11525 -0.21217 0.18957 -0.11130 0.10106 64 2PY 0.07909 -0.11525 -0.32834 0.22958 -0.11130 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.30712 2.26399 0.00000 -0.69554 -1.20471 67 3PX -0.71450 0.35605 0.81593 -0.42243 -0.22474 68 3PY 0.46898 0.71450 -1.41323 0.26304 -0.42243 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01916 0.15149 -0.18636 0.05218 0.02278 71 4YY -0.13076 0.04180 0.18636 -0.11299 -0.12810 72 4ZZ 0.06766 -0.11719 0.00000 0.01555 0.02694 73 4XY -0.06333 -0.01343 0.12424 0.08711 0.19594 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 -0.29222 0.50615 0.00000 0.27916 0.48353 77 2S 0.85968 -1.48901 0.00000 0.06282 0.10880 78 3PX -0.02363 0.03735 0.00418 0.01254 0.02781 79 3PY -0.01006 0.02363 -0.00724 0.01333 0.01254 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S -0.03455 -0.05984 0.00000 -0.03179 0.05507 82 2S 0.18545 0.32122 0.00000 -0.37198 0.64428 83 2PX -0.11525 -0.21217 0.18957 0.11130 0.10106 84 2PY 0.07909 0.11525 0.32834 0.22958 0.11130 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -1.30712 -2.26399 0.00000 -0.69554 1.20471 87 3PX 0.71450 0.35605 0.81593 0.42243 -0.22474 88 3PY 0.46898 -0.71450 1.41323 0.26304 0.42243 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.01916 -0.15149 0.18636 0.05218 -0.02278 91 4YY -0.13076 -0.04180 -0.18636 -0.11299 0.12810 92 4ZZ 0.06766 0.11719 0.00000 0.01555 -0.02694 93 4XY 0.06333 -0.01343 0.12424 -0.08711 0.19594 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 -0.29222 -0.50615 0.00000 0.27916 -0.48353 97 2S 0.85968 1.48901 0.00000 0.06282 -0.10880 98 3PX 0.02363 0.03735 0.00418 -0.01254 0.02781 99 3PY -0.01006 -0.02363 0.00724 0.01333 -0.01254 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.06909 0.00000 0.00000 0.06359 0.00000 102 2S -0.37091 0.00000 0.00000 0.74396 0.00000 103 2PX 0.00000 -0.01255 -0.37914 0.00000 0.29384 104 2PY 0.27871 0.00000 0.00000 0.03680 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 2.61423 0.00000 0.00000 1.39108 0.00000 107 3PX 0.00000 -0.88150 -1.63186 0.00000 0.50694 108 3PY -0.76857 0.00000 0.00000 -0.46863 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.09157 0.00000 0.00000 0.27405 0.00000 111 4YY 0.13163 0.00000 0.00000 -0.15244 0.00000 112 4ZZ -0.13532 0.00000 0.00000 -0.03110 0.00000 113 4XY 0.00000 -0.12312 -0.24848 0.00000 0.04507 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 0.58445 0.00000 0.00000 -0.55833 0.00000 117 2S -1.71936 0.00000 0.00000 -0.12564 0.00000 118 3PX 0.00000 -0.00358 -0.00836 0.00000 0.00609 119 3PY -0.05100 0.00000 0.00000 0.03505 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (A2)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.09345 1.11144 1.12858 1.20988 1.20988 1 1 H 1S 0.00000 -0.32934 0.00000 0.00000 0.00000 2 2S 0.00000 -0.09707 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.00674 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.09782 0.03761 0.00000 6 2 H 1S 0.00000 -0.32934 0.00000 0.00000 0.00000 7 2S 0.00000 -0.09707 0.00000 0.00000 0.00000 8 3PX 0.00000 -0.00583 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00337 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 -0.09782 -0.01880 0.03257 11 3 H 1S 0.00000 -0.32934 0.00000 0.00000 0.00000 12 2S 0.00000 -0.09707 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00583 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00337 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 -0.09782 -0.01880 -0.03257 16 4 N 1S 0.00000 0.03112 0.00000 0.00000 0.00000 17 2S 0.00000 0.01564 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.03323 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.07443 0.01229 0.00000 21 3S 0.00000 -0.95393 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.07152 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.31785 0.00905 0.00000 25 4XX 0.00000 0.07801 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.09159 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.03959 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.22658 0.00000 0.00000 0.00000 -0.17511 30 4YZ 0.00000 0.00000 -0.22992 0.13904 0.00000 31 5 N 1S 0.00000 0.03112 0.00000 0.00000 0.00000 32 2S 0.00000 0.01564 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.02878 0.00000 0.00000 0.00000 34 2PY 0.00000 0.01661 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.07443 -0.00615 0.01065 36 3S 0.00000 -0.95393 0.00000 0.00000 0.00000 37 3PX 0.00000 0.92796 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.53576 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.31785 -0.00453 0.00784 40 4XX 0.00000 -0.04919 0.00000 0.00000 0.00000 41 4YY 0.00000 0.03561 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.03959 0.00000 0.00000 0.00000 43 4XY 0.00000 0.08480 0.00000 0.00000 0.00000 44 4XZ -0.11329 0.00000 -0.19912 -0.13603 0.06050 45 4YZ -0.19622 0.00000 0.11496 -0.09657 -0.13603 46 6 N 1S 0.00000 0.03112 0.00000 0.00000 0.00000 47 2S 0.00000 0.01564 0.00000 0.00000 0.00000 48 2PX 0.00000 0.02878 0.00000 0.00000 0.00000 49 2PY 0.00000 0.01661 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.07443 -0.00615 -0.01065 51 3S 0.00000 -0.95393 0.00000 0.00000 0.00000 52 3PX 0.00000 -0.92796 0.00000 0.00000 0.00000 53 3PY 0.00000 -0.53576 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 -0.31785 -0.00453 -0.00784 55 4XX 0.00000 -0.04919 0.00000 0.00000 0.00000 56 4YY 0.00000 0.03561 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.03959 0.00000 0.00000 0.00000 58 4XY 0.00000 -0.08480 0.00000 0.00000 0.00000 59 4XZ -0.11329 0.00000 0.19912 0.13603 0.06050 60 4YZ 0.19622 0.00000 0.11496 -0.09657 0.13603 61 7 B 1S 0.00000 0.03127 0.00000 0.00000 0.00000 62 2S 0.00000 0.45931 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.50333 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.29060 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.01882 0.09155 0.15856 66 3S 0.00000 0.40828 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.57639 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.33278 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.19018 -0.11071 -0.19175 70 4XX 0.00000 0.05547 0.00000 0.00000 0.00000 71 4YY 0.00000 0.07987 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.07144 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.02440 0.00000 0.00000 0.00000 74 4XZ -0.21452 0.00000 -0.36815 0.18924 0.53313 75 4YZ 0.37157 0.00000 -0.21255 0.31462 0.18924 76 8 H 1S 0.00000 0.54581 0.00000 0.00000 0.00000 77 2S 0.00000 -0.07063 0.00000 0.00000 0.00000 78 3PX 0.00000 0.05498 0.00000 0.00000 0.00000 79 3PY 0.00000 0.03174 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 -0.07780 0.08274 0.14331 81 9 B 1S 0.00000 0.03127 0.00000 0.00000 0.00000 82 2S 0.00000 0.45931 0.00000 0.00000 0.00000 83 2PX 0.00000 0.50333 0.00000 0.00000 0.00000 84 2PY 0.00000 -0.29060 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 -0.01882 0.09155 -0.15856 86 3S 0.00000 0.40828 0.00000 0.00000 0.00000 87 3PX 0.00000 0.57639 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.33278 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.19018 -0.11071 0.19175 90 4XX 0.00000 0.05547 0.00000 0.00000 0.00000 91 4YY 0.00000 0.07987 0.00000 0.00000 0.00000 92 4ZZ 0.00000 -0.07144 0.00000 0.00000 0.00000 93 4XY 0.00000 0.02440 0.00000 0.00000 0.00000 94 4XZ -0.21452 0.00000 0.36815 -0.18924 0.53313 95 4YZ -0.37157 0.00000 -0.21255 0.31462 -0.18924 96 10 H 1S 0.00000 0.54581 0.00000 0.00000 0.00000 97 2S 0.00000 -0.07063 0.00000 0.00000 0.00000 98 3PX 0.00000 -0.05498 0.00000 0.00000 0.00000 99 3PY 0.00000 0.03174 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 -0.07780 0.08274 -0.14331 101 11 B 1S 0.00000 0.03127 0.00000 0.00000 0.00000 102 2S 0.00000 0.45931 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.58120 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 -0.01882 -0.18309 0.00000 106 3S 0.00000 0.40828 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.66556 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.19018 0.22142 0.00000 110 4XX 0.00000 0.09207 0.00000 0.00000 0.00000 111 4YY 0.00000 0.04327 0.00000 0.00000 0.00000 112 4ZZ 0.00000 -0.07144 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.42905 0.00000 0.00000 0.00000 0.20536 115 4YZ 0.00000 0.00000 0.42511 0.64239 0.00000 116 12 H 1S 0.00000 0.54581 0.00000 0.00000 0.00000 117 2S 0.00000 -0.07063 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.06348 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 -0.07780 -0.16548 0.00000 66 67 68 69 70 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 1.24712 1.24712 1.30818 1.30818 1.31011 1 1 H 1S 0.00000 -0.60948 0.00000 0.00000 -0.23714 2 2S 0.00000 -0.47395 0.00000 0.00000 -0.38226 3 3PX -0.03021 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.03896 0.00000 0.00000 0.01033 5 3PZ 0.00000 0.00000 -0.20068 0.00000 0.00000 6 2 H 1S -0.52782 0.30474 0.00000 0.00000 -0.23714 7 2S -0.41046 0.23698 0.00000 0.00000 -0.38226 8 3PX 0.02166 -0.02995 0.00000 0.00000 0.00895 9 3PY -0.02995 -0.01292 0.00000 0.00000 -0.00517 10 3PZ 0.00000 0.00000 0.10034 -0.17380 0.00000 11 3 H 1S 0.52782 0.30474 0.00000 0.00000 -0.23714 12 2S 0.41046 0.23698 0.00000 0.00000 -0.38226 13 3PX 0.02166 0.02995 0.00000 0.00000 -0.00895 14 3PY 0.02995 -0.01292 0.00000 0.00000 -0.00517 15 3PZ 0.00000 0.00000 0.10034 0.17380 0.00000 16 4 N 1S 0.00000 -0.06903 0.00000 0.00000 -0.07089 17 2S 0.00000 -0.96218 0.00000 0.00000 -1.03943 18 2PX -0.03577 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.33751 0.00000 0.00000 -0.02316 20 2PZ 0.00000 0.00000 -0.07518 0.00000 0.00000 21 3S 0.00000 3.42947 0.00000 0.00000 3.49570 22 3PX -0.45496 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 1.13473 0.00000 0.00000 -0.32831 24 3PZ 0.00000 0.00000 -0.20381 0.00000 0.00000 25 4XX 0.00000 -0.12672 0.00000 0.00000 -0.24138 26 4YY 0.00000 -0.32978 0.00000 0.00000 -0.15106 27 4ZZ 0.00000 -0.02508 0.00000 0.00000 -0.05764 28 4XY -0.07941 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.19287 0.00000 30 4YZ 0.00000 0.00000 -0.33972 0.00000 0.00000 31 5 N 1S -0.05978 0.03451 0.00000 0.00000 -0.07089 32 2S -0.83327 0.48109 0.00000 0.00000 -1.03943 33 2PX -0.26208 0.13066 0.00000 0.00000 -0.02006 34 2PY 0.13066 -0.11121 0.00000 0.00000 0.01158 35 2PZ 0.00000 0.00000 0.03759 -0.06511 0.00000 36 3S 2.97001 -1.71473 0.00000 0.00000 3.49570 37 3PX 0.73730 -0.68835 0.00000 0.00000 -0.28433 38 3PY -0.68835 -0.05754 0.00000 0.00000 0.16416 39 3PZ 0.00000 0.00000 0.10191 -0.17650 0.00000 40 4XX -0.27141 0.08793 0.00000 0.00000 -0.17364 41 4YY -0.12393 0.14032 0.00000 0.00000 -0.21880 42 4ZZ -0.02172 0.01254 0.00000 0.00000 -0.05764 43 4XY 0.06808 -0.08515 0.00000 0.00000 -0.04516 44 4XZ 0.00000 0.00000 0.06359 -0.30301 0.00000 45 4YZ 0.00000 0.00000 -0.22958 0.06359 0.00000 46 6 N 1S 0.05978 0.03451 0.00000 0.00000 -0.07089 47 2S 0.83327 0.48109 0.00000 0.00000 -1.03943 48 2PX -0.26208 -0.13066 0.00000 0.00000 0.02006 49 2PY -0.13066 -0.11121 0.00000 0.00000 0.01158 50 2PZ 0.00000 0.00000 0.03759 0.06511 0.00000 51 3S -2.97001 -1.71473 0.00000 0.00000 3.49570 52 3PX 0.73730 0.68835 0.00000 0.00000 0.28433 53 3PY 0.68835 -0.05754 0.00000 0.00000 0.16416 54 3PZ 0.00000 0.00000 0.10191 0.17650 0.00000 55 4XX 0.27141 0.08793 0.00000 0.00000 -0.17364 56 4YY 0.12393 0.14032 0.00000 0.00000 -0.21880 57 4ZZ 0.02172 0.01254 0.00000 0.00000 -0.05764 58 4XY 0.06808 0.08515 0.00000 0.00000 0.04516 59 4XZ 0.00000 0.00000 -0.06359 -0.30301 0.00000 60 4YZ 0.00000 0.00000 -0.22958 -0.06359 0.00000 61 7 B 1S 0.02700 0.01559 0.00000 0.00000 -0.01652 62 2S 0.41890 0.24185 0.00000 0.00000 -0.25810 63 2PX -0.21816 0.00539 0.00000 0.00000 0.13617 64 2PY 0.00539 -0.22439 0.00000 0.00000 0.07862 65 2PZ 0.00000 0.00000 0.00558 0.00967 0.00000 66 3S -0.48410 -0.27949 0.00000 0.00000 -1.41100 67 3PX 0.12045 0.77748 0.00000 0.00000 0.66817 68 3PY 0.77748 -0.77730 0.00000 0.00000 0.38577 69 3PZ 0.00000 0.00000 0.07481 0.12957 0.00000 70 4XX 0.06869 -0.03324 0.00000 0.00000 0.05266 71 4YY 0.00750 0.07723 0.00000 0.00000 -0.08834 72 4ZZ -0.09420 -0.05439 0.00000 0.00000 0.06521 73 4XY -0.02298 0.03533 0.00000 0.00000 0.14100 74 4XZ 0.00000 0.00000 -0.30884 0.03587 0.00000 75 4YZ 0.00000 0.00000 0.39249 -0.30884 0.00000 76 8 H 1S 0.06479 0.03740 0.00000 0.00000 -0.01786 77 2S -0.24922 -0.14389 0.00000 0.00000 -0.13965 78 3PX -0.01071 0.03972 0.00000 0.00000 -0.00172 79 3PY 0.03972 -0.05657 0.00000 0.00000 -0.00099 80 3PZ 0.00000 0.00000 -0.00503 -0.00872 0.00000 81 9 B 1S -0.02700 0.01559 0.00000 0.00000 -0.01652 82 2S -0.41890 0.24185 0.00000 0.00000 -0.25810 83 2PX -0.21816 -0.00539 0.00000 0.00000 -0.13617 84 2PY -0.00539 -0.22439 0.00000 0.00000 0.07862 85 2PZ 0.00000 0.00000 0.00558 -0.00967 0.00000 86 3S 0.48410 -0.27949 0.00000 0.00000 -1.41100 87 3PX 0.12045 -0.77748 0.00000 0.00000 -0.66817 88 3PY -0.77748 -0.77730 0.00000 0.00000 0.38577 89 3PZ 0.00000 0.00000 0.07481 -0.12957 0.00000 90 4XX -0.06869 -0.03324 0.00000 0.00000 0.05266 91 4YY -0.00750 0.07723 0.00000 0.00000 -0.08834 92 4ZZ 0.09420 -0.05439 0.00000 0.00000 0.06521 93 4XY -0.02298 -0.03533 0.00000 0.00000 -0.14100 94 4XZ 0.00000 0.00000 0.30884 0.03587 0.00000 95 4YZ 0.00000 0.00000 0.39249 0.30884 0.00000 96 10 H 1S -0.06479 0.03740 0.00000 0.00000 -0.01786 97 2S 0.24922 -0.14389 0.00000 0.00000 -0.13965 98 3PX -0.01071 -0.03972 0.00000 0.00000 0.00172 99 3PY -0.03972 -0.05657 0.00000 0.00000 -0.00099 100 3PZ 0.00000 0.00000 -0.00503 0.00872 0.00000 101 11 B 1S 0.00000 -0.03118 0.00000 0.00000 -0.01652 102 2S 0.00000 -0.48371 0.00000 0.00000 -0.25810 103 2PX -0.22750 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 -0.21505 0.00000 0.00000 -0.15723 105 2PZ 0.00000 0.00000 -0.01117 0.00000 0.00000 106 3S 0.00000 0.55899 0.00000 0.00000 -1.41100 107 3PX -1.22617 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.56933 0.00000 0.00000 -0.77153 109 3PZ 0.00000 0.00000 -0.14961 0.00000 0.00000 110 4XX 0.00000 -0.04622 0.00000 0.00000 -0.15885 111 4YY 0.00000 -0.04176 0.00000 0.00000 0.12316 112 4ZZ 0.00000 0.10878 0.00000 0.00000 0.06521 113 4XY -0.08418 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.57080 0.00000 115 4YZ 0.00000 0.00000 -0.14244 0.00000 0.00000 116 12 H 1S 0.00000 -0.07481 0.00000 0.00000 -0.01786 117 2S 0.00000 0.28777 0.00000 0.00000 -0.13965 118 3PX -0.07950 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.01222 0.00000 0.00000 0.00199 120 3PZ 0.00000 0.00000 0.01007 0.00000 0.00000 71 72 73 74 75 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.42160 1.42160 1.49831 1.66257 1.74471 1 1 H 1S 0.32965 0.00000 0.09549 0.00000 -0.03591 2 2S 0.50353 0.00000 0.21241 0.00000 0.11464 3 3PX 0.00000 0.02943 0.00000 0.03493 0.00000 4 3PY -0.01172 0.00000 0.00862 0.00000 0.03416 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.16483 0.28549 0.09549 0.00000 0.01795 7 2S -0.25176 0.43607 0.21241 0.00000 -0.05732 8 3PX 0.01781 -0.00143 0.00747 -0.01746 0.01051 9 3PY 0.01914 0.01781 -0.00431 -0.03025 0.05235 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.16483 -0.28549 0.09549 0.00000 0.01795 12 2S -0.25176 -0.43607 0.21241 0.00000 -0.05732 13 3PX -0.01781 -0.00143 -0.00747 -0.01746 -0.01051 14 3PY 0.01914 -0.01781 -0.00431 0.03025 0.05235 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S -0.05305 0.00000 -0.00170 0.00000 -0.03448 17 2S -0.91452 0.00000 0.22195 0.00000 0.39638 18 2PX 0.00000 0.25553 0.00000 -0.46363 0.00000 19 2PY 0.39577 0.00000 -0.08354 0.00000 -0.35747 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 2.94424 0.00000 -0.02471 0.00000 0.64908 22 3PX 0.00000 -0.06161 0.00000 0.59602 0.00000 23 3PY -2.10670 0.00000 -0.23528 0.00000 0.02922 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.30028 0.00000 -0.02752 0.00000 0.01066 26 4YY -0.06766 0.00000 -0.05871 0.00000 -0.02599 27 4ZZ 0.03683 0.00000 0.25494 0.00000 0.19492 28 4XY 0.00000 -0.03587 0.00000 -0.11498 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.02652 -0.04594 -0.00170 0.00000 0.01724 32 2S 0.45726 -0.79200 0.22195 0.00000 -0.19819 33 2PX -0.06072 0.36071 -0.07235 0.23182 0.14560 34 2PY 0.29059 -0.06072 0.04177 0.40152 -0.10528 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.47212 2.54979 -0.02471 0.00000 -0.32454 37 3PX 0.88555 -1.59543 -0.20376 -0.29801 0.13818 38 3PY -0.57289 0.88555 0.11764 -0.51616 0.26855 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.03961 -0.12241 -0.05091 0.08623 -0.05072 41 4YY 0.14436 -0.19623 -0.03532 -0.08623 0.05838 42 4ZZ -0.01842 0.03190 0.25494 0.00000 -0.09746 43 4XY 0.04262 -0.10969 0.01559 0.05749 -0.04858 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.02652 0.04594 -0.00170 0.00000 0.01724 47 2S 0.45726 0.79200 0.22195 0.00000 -0.19819 48 2PX 0.06072 0.36071 0.07235 0.23182 -0.14560 49 2PY 0.29059 0.06072 0.04177 -0.40152 -0.10528 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.47212 -2.54979 -0.02471 0.00000 -0.32454 52 3PX -0.88555 -1.59543 0.20376 -0.29801 -0.13818 53 3PY -0.57289 -0.88555 0.11764 0.51616 0.26855 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.03961 0.12241 -0.05091 -0.08623 -0.05072 56 4YY 0.14436 0.19623 -0.03532 0.08623 0.05838 57 4ZZ -0.01842 -0.03190 0.25494 0.00000 -0.09746 58 4XY -0.04262 -0.10969 -0.01559 0.05749 0.04858 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00400 0.00692 0.03255 0.00000 0.02480 62 2S 0.08122 0.14069 0.08715 0.00000 0.02155 63 2PX 0.23879 0.17600 -0.01526 0.03523 0.08847 64 2PY -0.09974 0.23879 -0.00881 -0.06102 -0.07530 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.90845 -1.57347 -0.41910 0.00000 -0.50656 67 3PX 1.09435 1.52360 0.10599 0.02802 0.39809 68 3PY 0.25995 1.09435 0.06119 -0.04853 -0.15840 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.14847 0.12613 -0.23563 0.34258 -0.48724 71 4YY 0.09685 -0.21554 -0.25284 -0.34258 0.23476 72 4ZZ 0.00951 0.01647 0.57085 0.00000 0.28021 73 4XY 0.19726 0.08614 0.01721 -0.22839 0.30664 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 -0.17801 -0.30832 0.21174 0.00000 0.07656 77 2S -0.35538 -0.61553 -0.04404 0.00000 -0.08812 78 3PX -0.04665 -0.05058 0.01621 0.10164 -0.10999 79 3PY 0.00329 -0.04665 0.00936 -0.17605 0.21425 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.00400 -0.00692 0.03255 0.00000 0.02480 82 2S 0.08122 -0.14069 0.08715 0.00000 0.02155 83 2PX -0.23879 0.17600 0.01526 0.03523 -0.08847 84 2PY -0.09974 -0.23879 -0.00881 0.06102 -0.07530 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.90845 1.57347 -0.41910 0.00000 -0.50656 87 3PX -1.09435 1.52360 -0.10599 0.02802 -0.39809 88 3PY 0.25995 -1.09435 0.06119 0.04853 -0.15840 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.14847 -0.12613 -0.23563 -0.34258 -0.48724 91 4YY 0.09685 0.21554 -0.25284 0.34258 0.23476 92 4ZZ 0.00951 -0.01647 0.57085 0.00000 0.28021 93 4XY -0.19726 0.08614 -0.01721 -0.22839 -0.30664 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 -0.17801 0.30832 0.21174 0.00000 0.07656 97 2S -0.35538 0.61553 -0.04404 0.00000 -0.08812 98 3PX 0.04665 -0.05058 -0.01621 0.10164 0.10999 99 3PY 0.00329 0.04665 0.00936 0.17605 0.21425 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.00800 0.00000 0.03255 0.00000 -0.04961 102 2S -0.16245 0.00000 0.08715 0.00000 -0.04310 103 2PX 0.00000 -0.23761 0.00000 -0.07046 0.00000 104 2PY 0.31386 0.00000 0.01762 0.00000 0.07794 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 1.81689 0.00000 -0.41910 0.00000 1.01312 107 3PX 0.00000 -0.37187 0.00000 -0.05604 0.00000 108 3PY 2.15542 0.00000 -0.12238 0.00000 0.53111 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.22485 0.00000 -0.26145 0.00000 0.35144 111 4YY -0.12161 0.00000 -0.22703 0.00000 0.15352 112 4ZZ -0.01902 0.00000 0.57085 0.00000 -0.56042 113 4XY 0.00000 -0.25552 0.00000 0.45678 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 0.35602 0.00000 0.21174 0.00000 -0.15311 117 2S 0.71075 0.00000 -0.04404 0.00000 0.17623 118 3PX 0.00000 0.03022 0.00000 -0.20328 0.00000 119 3PY -0.07752 0.00000 -0.01872 0.00000 0.02375 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 -- 1.74471 1.80281 1.80281 1.84822 1.84822 1 1 H 1S 0.00000 0.22483 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10918 0.00000 0.00000 0.00000 3 3PX -0.05842 0.00000 0.03119 0.00000 0.00000 4 3PY 0.00000 0.00191 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32269 6 2 H 1S 0.03110 -0.11242 0.19471 0.00000 0.00000 7 2S -0.09928 0.05459 -0.09455 0.00000 0.00000 8 3PX -0.04022 0.01268 0.00923 0.00000 0.00000 9 3PY -0.01051 0.02387 0.01268 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.27946 0.16134 11 3 H 1S -0.03110 -0.11242 -0.19471 0.00000 0.00000 12 2S 0.09928 0.05459 0.09455 0.00000 0.00000 13 3PX -0.04022 -0.01268 0.00923 0.00000 0.00000 14 3PY 0.01051 0.02387 -0.01268 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.27946 0.16134 16 4 N 1S 0.00000 -0.00050 0.00000 0.00000 0.00000 17 2S 0.00000 -0.34647 0.00000 0.00000 0.00000 18 2PX 0.02122 0.00000 0.33929 0.00000 0.00000 19 2PY 0.00000 0.12747 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02540 21 3S 0.00000 0.99509 0.00000 0.00000 0.00000 22 3PX -0.34833 0.00000 0.04582 0.00000 0.00000 23 3PY 0.00000 -0.60731 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.57464 25 4XX 0.00000 -0.07312 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.16502 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.12964 0.00000 0.00000 0.00000 28 4XY 0.09104 0.00000 0.06140 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.18723 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.51009 31 5 N 1S 0.02986 0.00025 -0.00043 0.00000 0.00000 32 2S -0.34328 0.17324 -0.30006 0.00000 0.00000 33 2PX 0.27341 0.09172 0.18042 0.00000 0.00000 34 2PY -0.14560 0.28633 0.09172 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.02200 0.01270 36 3S -0.56212 -0.49754 0.86177 0.00000 0.00000 37 3PX -0.10900 0.28281 -0.44402 0.00000 0.00000 38 3PY -0.13818 -0.11746 0.28281 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.49765 -0.28732 40 4XX 0.04871 0.11090 -0.09999 0.00000 0.00000 41 4YY -0.03543 0.00817 -0.10625 0.00000 0.00000 42 4ZZ -0.16881 -0.06482 0.11227 0.00000 0.00000 43 4XY 0.00689 0.00361 0.05514 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.33576 0.30195 45 4YZ 0.00000 0.00000 0.00000 0.30195 0.01290 46 6 N 1S -0.02986 0.00025 0.00043 0.00000 0.00000 47 2S 0.34328 0.17324 0.30006 0.00000 0.00000 48 2PX 0.27341 -0.09172 0.18042 0.00000 0.00000 49 2PY 0.14560 0.28633 -0.09172 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.02200 0.01270 51 3S 0.56212 -0.49754 -0.86177 0.00000 0.00000 52 3PX -0.10900 -0.28281 -0.44402 0.00000 0.00000 53 3PY 0.13818 -0.11746 -0.28281 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.49765 -0.28732 55 4XX -0.04871 0.11090 0.09999 0.00000 0.00000 56 4YY 0.03543 0.00817 0.10625 0.00000 0.00000 57 4ZZ 0.16881 -0.06482 -0.11227 0.00000 0.00000 58 4XY 0.00689 -0.00361 0.05514 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.33576 -0.30195 60 4YZ 0.00000 0.00000 0.00000 -0.30195 0.01290 61 7 B 1S -0.04296 0.04468 0.07739 0.00000 0.00000 62 2S -0.03732 0.31970 0.55373 0.00000 0.00000 63 2PX -0.02686 -0.10986 -0.20571 0.00000 0.00000 64 2PY -0.08847 -0.07885 -0.10986 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.12066 -0.06966 66 3S 0.87739 -0.87245 -1.51113 0.00000 0.00000 67 3PX -0.30127 0.89651 2.01336 0.00000 0.00000 68 3PY -0.39809 0.97816 0.89651 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.25239 -0.14572 70 4XX -0.04691 0.09247 -0.46352 0.00000 0.00000 71 4YY 0.48421 -0.38406 -0.04154 0.00000 0.00000 72 4ZZ -0.48534 0.36053 0.62445 0.00000 0.00000 73 4XY 0.06277 -0.24363 -0.00619 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.13354 0.36422 75 4YZ 0.00000 0.00000 0.00000 0.36422 -0.28703 76 8 H 1S -0.13260 0.19441 0.33673 0.00000 0.00000 77 2S 0.15262 -0.69552 -1.20467 0.00000 0.00000 78 3PX -0.08725 0.11050 0.01370 0.00000 0.00000 79 3PY 0.10999 -0.11389 0.11050 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.15838 0.09144 81 9 B 1S 0.04296 0.04468 -0.07739 0.00000 0.00000 82 2S 0.03732 0.31970 -0.55373 0.00000 0.00000 83 2PX -0.02686 0.10986 -0.20571 0.00000 0.00000 84 2PY 0.08847 -0.07885 0.10986 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.12066 -0.06966 86 3S -0.87739 -0.87245 1.51113 0.00000 0.00000 87 3PX -0.30127 -0.89651 2.01336 0.00000 0.00000 88 3PY 0.39809 0.97816 -0.89651 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.25239 -0.14572 90 4XX 0.04691 0.09247 0.46352 0.00000 0.00000 91 4YY -0.48421 -0.38406 0.04154 0.00000 0.00000 92 4ZZ 0.48534 0.36053 -0.62445 0.00000 0.00000 93 4XY 0.06277 0.24363 -0.00619 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.13354 -0.36422 95 4YZ 0.00000 0.00000 0.00000 -0.36422 -0.28703 96 10 H 1S 0.13260 0.19441 -0.33673 0.00000 0.00000 97 2S -0.15262 -0.69552 1.20467 0.00000 0.00000 98 3PX -0.08725 -0.11050 0.01370 0.00000 0.00000 99 3PY -0.10999 -0.11389 -0.11050 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.15838 0.09144 101 11 B 1S 0.00000 -0.08936 0.00000 0.00000 0.00000 102 2S 0.00000 -0.63939 0.00000 0.00000 0.00000 103 2PX 0.12637 0.00000 -0.01542 0.00000 0.00000 104 2PY 0.00000 -0.26914 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.13932 106 3S 0.00000 1.74490 0.00000 0.00000 0.00000 107 3PX 0.38824 0.00000 0.46057 0.00000 0.00000 108 3PY 0.00000 2.53096 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.29144 110 4XX 0.00000 0.16441 0.00000 0.00000 0.00000 111 4YY 0.00000 0.41877 0.00000 0.00000 0.00000 112 4ZZ 0.00000 -0.72105 0.00000 0.00000 0.00000 113 4XY 0.59389 0.00000 0.41579 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.49731 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.34382 116 12 H 1S 0.00000 -0.38882 0.00000 0.00000 0.00000 117 2S 0.00000 1.39103 0.00000 0.00000 0.00000 118 3PX -0.27775 0.00000 -0.17768 0.00000 0.00000 119 3PY 0.00000 0.07750 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18289 81 82 83 84 85 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.91413 1.93268 1.93268 1.98914 2.14862 1 1 H 1S 0.00000 0.00000 -0.59267 -0.44766 0.00000 2 2S 0.00000 0.00000 -0.35339 -0.20978 0.00000 3 3PX 0.00000 0.15943 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 -0.08955 -0.09286 0.00000 5 3PZ -0.28579 0.00000 0.00000 0.00000 -0.01355 6 2 H 1S 0.00000 -0.51327 0.29633 -0.44766 0.00000 7 2S 0.00000 -0.30605 0.17670 -0.20978 0.00000 8 3PX 0.00000 -0.02731 0.10781 -0.08042 0.00000 9 3PY 0.00000 0.10781 0.09719 0.04643 0.00000 10 3PZ -0.28579 0.00000 0.00000 0.00000 0.00678 11 3 H 1S 0.00000 0.51327 0.29633 -0.44766 0.00000 12 2S 0.00000 0.30605 0.17670 -0.20978 0.00000 13 3PX 0.00000 -0.02731 -0.10781 0.08042 0.00000 14 3PY 0.00000 -0.10781 0.09719 0.04643 0.00000 15 3PZ -0.28579 0.00000 0.00000 0.00000 0.00678 16 4 N 1S 0.00000 0.00000 0.00273 0.01380 0.00000 17 2S 0.00000 0.00000 0.27326 0.46785 0.00000 18 2PX 0.00000 0.35670 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.21854 -0.16874 0.00000 20 2PZ -0.07378 0.00000 0.00000 0.00000 -0.04492 21 3S 0.00000 0.00000 -0.60822 -1.47044 0.00000 22 3PX 0.00000 0.12638 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 1.54879 1.50668 0.00000 24 3PZ 0.55958 0.00000 0.00000 0.00000 -0.11767 25 4XX 0.00000 0.00000 -0.03611 -0.11631 0.00000 26 4YY 0.00000 0.00000 0.20267 0.15519 0.00000 27 4ZZ 0.00000 0.00000 -0.14232 0.01054 0.00000 28 4XY 0.00000 -0.02998 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.35222 0.00000 0.00000 0.00000 0.12167 31 5 N 1S 0.00000 0.00236 -0.00136 0.01380 0.00000 32 2S 0.00000 0.23665 -0.13663 0.46785 0.00000 33 2PX 0.00000 -0.07473 0.24909 -0.14613 0.00000 34 2PY 0.00000 0.24909 0.21289 0.08437 0.00000 35 2PZ -0.07378 0.00000 0.00000 0.00000 0.02246 36 3S 0.00000 -0.52674 0.30411 -1.47044 0.00000 37 3PX 0.00000 1.19319 -0.61592 1.30482 0.00000 38 3PY 0.00000 -0.61592 0.48198 -0.75334 0.00000 39 3PZ 0.55958 0.00000 0.00000 0.00000 0.05884 40 4XX 0.00000 0.11258 -0.09096 0.08732 0.00000 41 4YY 0.00000 0.03167 0.00768 -0.04843 0.00000 42 4ZZ 0.00000 -0.12325 0.07116 0.01054 0.00000 43 4XY 0.00000 -0.11089 0.04672 -0.13575 0.00000 44 4XZ -0.30503 0.00000 0.00000 0.00000 0.30626 45 4YZ 0.17611 0.00000 0.00000 0.00000 0.65213 46 6 N 1S 0.00000 -0.00236 -0.00136 0.01380 0.00000 47 2S 0.00000 -0.23665 -0.13663 0.46785 0.00000 48 2PX 0.00000 -0.07473 -0.24909 0.14613 0.00000 49 2PY 0.00000 -0.24909 0.21289 0.08437 0.00000 50 2PZ -0.07378 0.00000 0.00000 0.00000 0.02246 51 3S 0.00000 0.52674 0.30411 -1.47044 0.00000 52 3PX 0.00000 1.19319 0.61592 -1.30482 0.00000 53 3PY 0.00000 0.61592 0.48198 -0.75334 0.00000 54 3PZ 0.55958 0.00000 0.00000 0.00000 0.05884 55 4XX 0.00000 -0.11258 -0.09096 0.08732 0.00000 56 4YY 0.00000 -0.03167 0.00768 -0.04843 0.00000 57 4ZZ 0.00000 0.12325 0.07116 0.01054 0.00000 58 4XY 0.00000 -0.11089 -0.04672 0.13575 0.00000 59 4XZ 0.30503 0.00000 0.00000 0.00000 -0.30626 60 4YZ 0.17611 0.00000 0.00000 0.00000 0.65213 61 7 B 1S 0.00000 0.02288 0.01321 0.03021 0.00000 62 2S 0.00000 0.04320 0.02494 0.89151 0.00000 63 2PX 0.00000 0.12270 -0.11502 -0.27137 0.00000 64 2PY 0.00000 -0.11502 0.25551 -0.15668 0.00000 65 2PZ -0.17271 0.00000 0.00000 0.00000 -0.10474 66 3S 0.00000 0.07949 0.04589 0.11432 0.00000 67 3PX 0.00000 -0.91308 -0.50782 -1.04787 0.00000 68 3PY 0.00000 -0.50782 -0.32671 -0.60499 0.00000 69 3PZ -0.32626 0.00000 0.00000 0.00000 -0.02200 70 4XX 0.00000 0.09479 0.26454 0.15990 0.00000 71 4YY 0.00000 -0.26735 -0.36417 -0.23142 0.00000 72 4ZZ 0.00000 0.18671 0.10780 -0.08770 0.00000 73 4XY 0.00000 0.60441 0.20908 0.39132 0.00000 74 4XZ 0.27894 0.00000 0.00000 0.00000 -0.17107 75 4YZ 0.16105 0.00000 0.00000 0.00000 0.44373 76 8 H 1S 0.00000 -0.33364 -0.19263 -0.28708 0.00000 77 2S 0.00000 0.84381 0.48717 0.93455 0.00000 78 3PX 0.00000 -0.11487 0.01578 -0.09489 0.00000 79 3PY 0.00000 0.01578 -0.13309 -0.05479 0.00000 80 3PZ 0.21226 0.00000 0.00000 0.00000 0.06101 81 9 B 1S 0.00000 -0.02288 0.01321 0.03021 0.00000 82 2S 0.00000 -0.04320 0.02494 0.89151 0.00000 83 2PX 0.00000 0.12270 0.11502 0.27137 0.00000 84 2PY 0.00000 0.11502 0.25551 -0.15668 0.00000 85 2PZ -0.17271 0.00000 0.00000 0.00000 -0.10474 86 3S 0.00000 -0.07949 0.04589 0.11432 0.00000 87 3PX 0.00000 -0.91308 0.50782 1.04787 0.00000 88 3PY 0.00000 0.50782 -0.32671 -0.60499 0.00000 89 3PZ -0.32626 0.00000 0.00000 0.00000 -0.02200 90 4XX 0.00000 -0.09479 0.26454 0.15990 0.00000 91 4YY 0.00000 0.26735 -0.36417 -0.23142 0.00000 92 4ZZ 0.00000 -0.18671 0.10780 -0.08770 0.00000 93 4XY 0.00000 0.60441 -0.20908 -0.39132 0.00000 94 4XZ -0.27894 0.00000 0.00000 0.00000 0.17107 95 4YZ 0.16105 0.00000 0.00000 0.00000 0.44373 96 10 H 1S 0.00000 0.33364 -0.19263 -0.28708 0.00000 97 2S 0.00000 -0.84381 0.48717 0.93455 0.00000 98 3PX 0.00000 -0.11487 -0.01578 0.09489 0.00000 99 3PY 0.00000 -0.01578 -0.13309 -0.05479 0.00000 100 3PZ 0.21226 0.00000 0.00000 0.00000 0.06101 101 11 B 1S 0.00000 0.00000 -0.02642 0.03021 0.00000 102 2S 0.00000 0.00000 -0.04988 0.89151 0.00000 103 2PX 0.00000 0.32192 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.05629 0.31335 0.00000 105 2PZ -0.17271 0.00000 0.00000 0.00000 0.20947 106 3S 0.00000 0.00000 -0.09179 0.11432 0.00000 107 3PX 0.00000 -0.03352 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -1.20627 1.20997 0.00000 109 3PZ -0.32626 0.00000 0.00000 0.00000 0.04401 110 4XX 0.00000 0.00000 0.72760 -0.42707 0.00000 111 4YY 0.00000 0.00000 -0.52834 0.35556 0.00000 112 4ZZ 0.00000 0.00000 -0.21559 -0.08770 0.00000 113 4XY 0.00000 0.24227 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ -0.32210 0.00000 0.00000 0.00000 0.14742 116 12 H 1S 0.00000 0.00000 0.38526 -0.28708 0.00000 117 2S 0.00000 0.00000 -0.97435 0.93455 0.00000 118 3PX 0.00000 -0.14220 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 -0.10575 0.10957 0.00000 120 3PZ 0.21226 0.00000 0.00000 0.00000 -0.12202 86 87 88 89 90 (E)--V (A2)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.14862 2.29931 2.32478 2.33071 2.33071 1 1 H 1S 0.00000 0.00000 0.00000 -0.53944 0.00000 2 2S 0.00000 0.00000 0.00000 0.31826 0.00000 3 3PX 0.00000 -0.48854 0.00000 0.00000 -0.38120 4 3PY 0.00000 0.00000 0.00000 -0.26211 0.00000 5 3PZ 0.00000 0.00000 0.31403 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.26972 -0.46716 7 2S 0.00000 0.00000 0.00000 -0.15913 0.27562 8 3PX 0.00000 0.24427 0.00000 -0.05157 -0.29188 9 3PY 0.00000 0.42309 0.00000 -0.35143 -0.05157 10 3PZ -0.01174 0.00000 0.31403 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.26972 0.46716 12 2S 0.00000 0.00000 0.00000 -0.15913 -0.27562 13 3PX 0.00000 0.24427 0.00000 0.05157 -0.29188 14 3PY 0.00000 -0.42309 0.00000 -0.35143 0.05157 15 3PZ 0.01174 0.00000 0.31403 0.00000 0.00000 16 4 N 1S 0.00000 0.00000 0.00000 -0.02566 0.00000 17 2S 0.00000 0.00000 0.00000 -0.55117 0.00000 18 2PX 0.00000 -0.00962 0.00000 0.00000 -0.00886 19 2PY 0.00000 0.00000 0.00000 -0.06629 0.00000 20 2PZ 0.00000 0.00000 -0.03627 0.00000 0.00000 21 3S 0.00000 0.00000 0.00000 1.58050 0.00000 22 3PX 0.00000 1.60996 0.00000 0.00000 0.34309 23 3PY 0.00000 0.00000 0.00000 -0.14261 0.00000 24 3PZ 0.00000 0.00000 -0.11215 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 -0.26845 0.00000 26 4YY 0.00000 0.00000 0.00000 0.57910 0.00000 27 4ZZ 0.00000 0.00000 0.00000 -0.39612 0.00000 28 4XY 0.00000 -0.34322 0.00000 0.00000 -0.01326 29 4XZ 0.82895 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 -0.08994 0.00000 0.00000 31 5 N 1S 0.00000 0.00000 0.00000 0.01283 -0.02222 32 2S 0.00000 0.00000 0.00000 0.27558 -0.47732 33 2PX 0.00000 0.00481 0.00000 0.02487 -0.05193 34 2PY 0.00000 0.00834 0.00000 -0.02322 0.02487 35 2PZ -0.03890 0.00000 -0.03627 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.79025 1.36875 37 3PX 0.00000 -0.80498 0.00000 0.21032 -0.02118 38 3PY 0.00000 -1.39427 0.00000 0.22167 0.21032 39 3PZ -0.10191 0.00000 -0.11215 0.00000 0.00000 40 4XX 0.00000 0.25741 0.00000 -0.19222 0.31305 41 4YY 0.00000 -0.25741 0.00000 0.03689 -0.04401 42 4ZZ 0.00000 0.00000 0.00000 0.19806 -0.34305 43 4XY 0.00000 0.17161 0.00000 0.20615 -0.37031 44 4XZ 0.29849 0.00000 -0.07789 0.00000 0.00000 45 4YZ 0.30626 0.00000 0.04497 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 0.00000 0.01283 0.02222 47 2S 0.00000 0.00000 0.00000 0.27558 0.47732 48 2PX 0.00000 0.00481 0.00000 -0.02487 -0.05193 49 2PY 0.00000 -0.00834 0.00000 -0.02322 -0.02487 50 2PZ 0.03890 0.00000 -0.03627 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.79025 -1.36875 52 3PX 0.00000 -0.80498 0.00000 -0.21032 -0.02118 53 3PY 0.00000 1.39427 0.00000 0.22167 -0.21032 54 3PZ 0.10191 0.00000 -0.11215 0.00000 0.00000 55 4XX 0.00000 -0.25741 0.00000 -0.19222 -0.31305 56 4YY 0.00000 0.25741 0.00000 0.03689 0.04401 57 4ZZ 0.00000 0.00000 0.00000 0.19806 0.34305 58 4XY 0.00000 0.17161 0.00000 -0.20615 -0.37031 59 4XZ 0.29849 0.00000 0.07789 0.00000 0.00000 60 4YZ -0.30626 0.00000 0.04497 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00000 0.02067 0.03580 62 2S 0.00000 0.00000 0.00000 -0.16343 -0.28308 63 2PX 0.00000 0.38211 0.00000 0.07280 0.15789 64 2PY 0.00000 -0.66184 0.00000 0.07382 0.07280 65 2PZ -0.18141 0.00000 -0.03429 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.44139 -0.76451 67 3PX 0.00000 0.43629 0.00000 0.44974 0.29815 68 3PY 0.00000 -0.75568 0.00000 -0.22116 0.44974 69 3PZ -0.03811 0.00000 0.00172 0.00000 0.00000 70 4XX 0.00000 -0.19194 0.00000 -0.06719 0.01570 71 4YY 0.00000 0.19194 0.00000 0.11975 0.07534 72 4ZZ 0.00000 0.00000 0.00000 0.16446 0.28485 73 4XY 0.00000 0.12796 0.00000 -0.03444 -0.14769 74 4XZ 0.24619 0.00000 -0.23016 0.00000 0.00000 75 4YZ -0.17107 0.00000 -0.13288 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.07884 0.13656 77 2S 0.00000 0.00000 0.00000 -0.16850 -0.29185 78 3PX 0.00000 -0.03421 0.00000 0.03450 0.17138 79 3PY 0.00000 0.05925 0.00000 0.13154 0.03450 80 3PZ 0.10568 0.00000 0.51151 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.00000 0.02067 -0.03580 82 2S 0.00000 0.00000 0.00000 -0.16343 0.28308 83 2PX 0.00000 0.38211 0.00000 -0.07280 0.15789 84 2PY 0.00000 0.66184 0.00000 0.07382 -0.07280 85 2PZ 0.18141 0.00000 -0.03429 0.00000 0.00000 86 3S 0.00000 0.00000 0.00000 -0.44139 0.76451 87 3PX 0.00000 0.43629 0.00000 -0.44974 0.29815 88 3PY 0.00000 0.75568 0.00000 -0.22116 -0.44974 89 3PZ 0.03811 0.00000 0.00172 0.00000 0.00000 90 4XX 0.00000 0.19194 0.00000 -0.06719 -0.01570 91 4YY 0.00000 -0.19194 0.00000 0.11975 -0.07534 92 4ZZ 0.00000 0.00000 0.00000 0.16446 -0.28485 93 4XY 0.00000 0.12796 0.00000 0.03444 -0.14769 94 4XZ 0.24619 0.00000 0.23016 0.00000 0.00000 95 4YZ 0.17107 0.00000 -0.13288 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.07884 -0.13656 97 2S 0.00000 0.00000 0.00000 -0.16850 0.29185 98 3PX 0.00000 -0.03421 0.00000 -0.03450 0.17138 99 3PY 0.00000 -0.05925 0.00000 0.13154 -0.03450 100 3PZ -0.10568 0.00000 0.51151 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00000 -0.04134 0.00000 102 2S 0.00000 0.00000 0.00000 0.32687 0.00000 103 2PX 0.00000 -0.76423 0.00000 0.00000 0.03179 104 2PY 0.00000 0.00000 0.00000 0.19992 0.00000 105 2PZ 0.00000 0.00000 -0.03429 0.00000 0.00000 106 3S 0.00000 0.00000 0.00000 0.88278 0.00000 107 3PX 0.00000 -0.87258 0.00000 0.00000 -0.48082 108 3PY 0.00000 0.00000 0.00000 0.55780 0.00000 109 3PZ 0.00000 0.00000 0.00172 0.00000 0.00000 110 4XX 0.00000 0.00000 0.00000 -0.19769 0.00000 111 4YY 0.00000 0.00000 0.00000 0.09256 0.00000 112 4ZZ 0.00000 0.00000 0.00000 -0.32892 0.00000 113 4XY 0.00000 -0.25592 0.00000 0.00000 -0.08804 114 4XZ 0.54250 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.26576 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 -0.15769 0.00000 117 2S 0.00000 0.00000 0.00000 0.33700 0.00000 118 3PX 0.00000 0.06842 0.00000 0.00000 0.11162 119 3PY 0.00000 0.00000 0.00000 0.19130 0.00000 120 3PZ 0.00000 0.00000 0.51151 0.00000 0.00000 91 92 93 94 95 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 2.34691 2.34691 2.35689 2.37695 2.37695 1 1 H 1S 0.00000 0.00000 -0.28074 0.20419 0.00000 2 2S 0.00000 0.00000 0.09354 -0.35440 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.51776 4 3PY 0.00000 0.00000 -0.21049 0.03259 0.00000 5 3PZ 0.00000 -0.31324 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 -0.28074 -0.10209 0.17683 7 2S 0.00000 0.00000 0.09354 0.17720 -0.30692 8 3PX 0.00000 0.00000 -0.18229 -0.23831 -0.10500 9 3PY 0.00000 0.00000 0.10525 -0.38017 -0.23831 10 3PZ 0.27128 0.15662 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 -0.28074 -0.10209 -0.17683 12 2S 0.00000 0.00000 0.09354 0.17720 0.30692 13 3PX 0.00000 0.00000 0.18229 0.23831 -0.10500 14 3PY 0.00000 0.00000 0.10525 -0.38017 0.23831 15 3PZ -0.27128 0.15662 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.00000 -0.05548 0.04084 0.00000 17 2S 0.00000 0.00000 -0.22225 0.32703 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.04435 19 2PY 0.00000 0.00000 -0.18389 0.03788 0.00000 20 2PZ 0.00000 0.04020 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 1.27341 -1.56793 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 2.03064 23 3PY 0.00000 0.00000 -0.16481 0.48456 0.00000 24 3PZ 0.00000 0.07478 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.06641 -0.23093 0.00000 26 4YY 0.00000 0.00000 0.23044 -0.18000 0.00000 27 4ZZ 0.00000 0.00000 -0.57920 0.45835 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 -0.55008 29 4XZ -0.11596 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.11859 0.00000 0.00000 0.00000 31 5 N 1S 0.00000 0.00000 -0.05548 -0.02042 0.03537 32 2S 0.00000 0.00000 -0.22225 -0.16352 0.28322 33 2PX 0.00000 0.00000 -0.15925 0.00280 0.03949 34 2PY 0.00000 0.00000 0.09194 0.04273 0.00280 35 2PZ -0.03482 -0.02010 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 1.27341 0.78397 -1.35787 37 3PX 0.00000 0.00000 -0.14273 0.66947 0.87108 38 3PY 0.00000 0.00000 0.08240 1.64412 0.66947 39 3PZ -0.06476 -0.03739 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.18944 -0.26092 -0.37319 41 4YY 0.00000 0.00000 0.10742 0.46639 0.01732 42 4ZZ 0.00000 0.00000 -0.57920 -0.22918 0.39695 43 4XY 0.00000 0.00000 -0.08202 -0.22546 -0.15958 44 4XZ -0.11793 -0.00114 0.00000 0.00000 0.00000 45 4YZ 0.00114 0.11661 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 -0.05548 -0.02042 -0.03537 47 2S 0.00000 0.00000 -0.22225 -0.16352 -0.28322 48 2PX 0.00000 0.00000 0.15925 -0.00280 0.03949 49 2PY 0.00000 0.00000 0.09194 0.04273 -0.00280 50 2PZ 0.03482 -0.02010 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 1.27341 0.78397 1.35787 52 3PX 0.00000 0.00000 0.14273 -0.66947 0.87108 53 3PY 0.00000 0.00000 0.08240 1.64412 -0.66947 54 3PZ 0.06476 -0.03739 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.18944 -0.26092 0.37319 56 4YY 0.00000 0.00000 0.10742 0.46639 -0.01732 57 4ZZ 0.00000 0.00000 -0.57920 -0.22918 -0.39695 58 4XY 0.00000 0.00000 0.08202 0.22546 -0.15958 59 4XZ -0.11793 0.00114 0.00000 0.00000 0.00000 60 4YZ -0.00114 0.11661 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.02448 -0.01335 -0.02312 62 2S 0.00000 0.00000 -0.44099 -0.42197 -0.73088 63 2PX 0.00000 0.00000 0.32088 -0.30085 0.39184 64 2PY 0.00000 0.00000 0.18526 0.73923 -0.30085 65 2PZ -0.03683 0.02126 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.57492 -0.58005 -1.00468 67 3PX 0.00000 0.00000 0.11200 -0.52507 0.04259 68 3PY 0.00000 0.00000 0.06466 0.64889 -0.52507 69 3PZ -0.05072 0.02928 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.06712 0.35006 -0.13771 71 4YY 0.00000 0.00000 -0.05930 -0.40898 0.03565 72 4ZZ 0.00000 0.00000 0.37551 0.06973 0.12078 73 4XY 0.00000 0.00000 -0.00782 -0.10009 0.32266 74 4XZ -0.31684 0.17367 0.00000 0.00000 0.00000 75 4YZ -0.17367 0.11630 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.10167 0.00038 0.00066 77 2S 0.00000 0.00000 -0.09798 0.20098 0.34811 78 3PX 0.00000 0.00000 0.17413 -0.02570 -0.07922 79 3PY 0.00000 0.00000 0.10053 -0.04953 -0.02570 80 3PZ 0.67315 -0.38864 0.00000 0.00000 0.00000 81 9 B 1S 0.00000 0.00000 0.02448 -0.01335 0.02312 82 2S 0.00000 0.00000 -0.44099 -0.42197 0.73088 83 2PX 0.00000 0.00000 -0.32088 0.30085 0.39184 84 2PY 0.00000 0.00000 0.18526 0.73923 0.30085 85 2PZ 0.03683 0.02126 0.00000 0.00000 0.00000 86 3S 0.00000 0.00000 -0.57492 -0.58005 1.00468 87 3PX 0.00000 0.00000 -0.11200 0.52507 0.04259 88 3PY 0.00000 0.00000 0.06466 0.64889 0.52507 89 3PZ 0.05072 0.02928 0.00000 0.00000 0.00000 90 4XX 0.00000 0.00000 -0.06712 0.35006 0.13771 91 4YY 0.00000 0.00000 -0.05930 -0.40898 -0.03565 92 4ZZ 0.00000 0.00000 0.37551 0.06973 -0.12078 93 4XY 0.00000 0.00000 0.00782 0.10009 0.32266 94 4XZ -0.31684 -0.17367 0.00000 0.00000 0.00000 95 4YZ 0.17367 0.11630 0.00000 0.00000 0.00000 96 10 H 1S 0.00000 0.00000 0.10167 0.00038 -0.00066 97 2S 0.00000 0.00000 -0.09798 0.20098 -0.34811 98 3PX 0.00000 0.00000 -0.17413 0.02570 -0.07922 99 3PY 0.00000 0.00000 0.10053 -0.04953 0.02570 100 3PZ -0.67315 -0.38864 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.02448 0.02670 0.00000 102 2S 0.00000 0.00000 -0.44099 0.84394 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.91292 104 2PY 0.00000 0.00000 -0.37052 0.21815 0.00000 105 2PZ 0.00000 -0.04252 0.00000 0.00000 0.00000 106 3S 0.00000 0.00000 -0.57492 1.16011 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.95205 108 3PY 0.00000 0.00000 -0.12933 -0.26056 0.00000 109 3PZ 0.00000 -0.05857 0.00000 0.00000 0.00000 110 4XX 0.00000 0.00000 -0.05539 0.28832 0.00000 111 4YY 0.00000 0.00000 -0.07103 -0.17046 0.00000 112 4ZZ 0.00000 0.00000 0.37551 -0.13946 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.49602 114 4XZ -0.01603 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.41710 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.10167 -0.00077 0.00000 117 2S 0.00000 0.00000 -0.09798 -0.40196 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 -0.03469 119 3PY 0.00000 0.00000 -0.20107 -0.09406 0.00000 120 3PZ 0.00000 0.77728 0.00000 0.00000 0.00000 96 97 98 99 100 (A2)--V (A2)--V (E)--V (E)--V (E)--V Eigenvalues -- 2.44111 2.47267 2.49556 2.49556 2.59831 1 1 H 1S 0.00000 0.00000 0.31728 0.00000 0.00000 2 2S 0.00000 0.00000 0.17214 0.00000 0.00000 3 3PX 0.23929 0.00000 0.00000 -0.07028 0.00000 4 3PY 0.00000 0.00000 -0.01536 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.76370 6 2 H 1S 0.00000 0.00000 -0.15864 -0.27477 0.00000 7 2S 0.00000 0.00000 -0.08607 -0.14908 0.00000 8 3PX -0.11964 0.00000 0.03709 -0.00605 0.00000 9 3PY -0.20723 0.00000 0.04887 -0.03709 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38185 11 3 H 1S 0.00000 0.00000 -0.15864 0.27477 0.00000 12 2S 0.00000 0.00000 -0.08607 0.14908 0.00000 13 3PX -0.11964 0.00000 -0.03709 -0.00605 0.00000 14 3PY 0.20723 0.00000 0.04887 0.03709 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38185 16 4 N 1S 0.00000 0.00000 -0.05382 0.00000 0.00000 17 2S 0.00000 0.00000 -0.06771 0.00000 0.00000 18 2PX -0.14868 0.00000 0.00000 0.05911 0.00000 19 2PY 0.00000 0.00000 -0.03832 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02795 21 3S 0.00000 0.00000 1.05879 0.00000 0.00000 22 3PX 0.83980 0.00000 0.00000 -1.24164 0.00000 23 3PY 0.00000 0.00000 -1.41033 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16065 25 4XX 0.00000 0.00000 0.44634 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.07577 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.47463 0.00000 0.00000 28 4XY -0.28038 0.00000 0.00000 0.50264 0.00000 29 4XZ 0.00000 0.63518 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.62667 31 5 N 1S 0.00000 0.00000 0.02691 0.04661 0.00000 32 2S 0.00000 0.00000 0.03385 0.05864 0.00000 33 2PX 0.07434 0.00000 -0.00900 0.04352 0.00000 34 2PY 0.12876 0.00000 -0.05391 0.00900 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01398 36 3S 0.00000 0.00000 -0.52940 -0.91694 0.00000 37 3PX -0.41990 0.00000 1.14833 0.74734 0.00000 38 3PY -0.72729 0.00000 0.57865 -1.14833 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08032 40 4XX 0.21028 0.00000 -0.35385 0.14107 0.00000 41 4YY -0.21028 0.00000 0.16857 -0.46199 0.00000 42 4ZZ 0.00000 0.00000 0.23731 0.41104 0.00000 43 4XY 0.14019 0.00000 -0.34818 -0.10042 0.00000 44 4XZ 0.00000 -0.31759 0.00000 0.00000 0.31666 45 4YZ 0.00000 -0.55008 0.00000 0.00000 -0.07821 46 6 N 1S 0.00000 0.00000 0.02691 -0.04661 0.00000 47 2S 0.00000 0.00000 0.03385 -0.05864 0.00000 48 2PX 0.07434 0.00000 0.00900 0.04352 0.00000 49 2PY -0.12876 0.00000 -0.05391 -0.00900 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01398 51 3S 0.00000 0.00000 -0.52940 0.91694 0.00000 52 3PX -0.41990 0.00000 -1.14833 0.74734 0.00000 53 3PY 0.72729 0.00000 0.57865 1.14833 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08032 55 4XX -0.21028 0.00000 -0.35385 -0.14107 0.00000 56 4YY 0.21028 0.00000 0.16857 0.46199 0.00000 57 4ZZ 0.00000 0.00000 0.23731 -0.41104 0.00000 58 4XY 0.14019 0.00000 0.34818 -0.10042 0.00000 59 4XZ 0.00000 -0.31759 0.00000 0.00000 -0.31666 60 4YZ 0.00000 0.55008 0.00000 0.00000 -0.07821 61 7 B 1S 0.00000 0.00000 -0.00778 0.01347 0.00000 62 2S 0.00000 0.00000 -0.42110 0.72937 0.00000 63 2PX 0.15654 0.00000 0.41630 -0.36616 0.00000 64 2PY -0.27113 0.00000 -0.11455 -0.41630 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01934 66 3S 0.00000 0.00000 -0.84203 1.45843 0.00000 67 3PX 0.37919 0.00000 0.14429 -0.92462 0.00000 68 3PY -0.65677 0.00000 0.75800 -0.14429 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 70 4XX 0.07678 0.00000 -0.40635 -0.05551 0.00000 71 4YY -0.07678 0.00000 0.21011 0.39541 0.00000 72 4ZZ 0.00000 0.00000 0.14861 -0.25741 0.00000 73 4XY -0.05119 0.00000 0.26034 0.05530 0.00000 74 4XZ 0.00000 0.26171 0.00000 0.00000 0.11082 75 4YZ 0.00000 -0.45329 0.00000 0.00000 0.06627 76 8 H 1S 0.00000 0.00000 0.03871 -0.06704 0.00000 77 2S 0.00000 0.00000 -0.17784 0.30804 0.00000 78 3PX -0.26235 0.00000 0.27816 0.08617 0.00000 79 3PY 0.45441 0.00000 -0.40736 -0.27816 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13237 81 9 B 1S 0.00000 0.00000 -0.00778 -0.01347 0.00000 82 2S 0.00000 0.00000 -0.42110 -0.72937 0.00000 83 2PX 0.15654 0.00000 -0.41630 -0.36616 0.00000 84 2PY 0.27113 0.00000 -0.11455 0.41630 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01934 86 3S 0.00000 0.00000 -0.84203 -1.45843 0.00000 87 3PX 0.37919 0.00000 -0.14429 -0.92462 0.00000 88 3PY 0.65677 0.00000 0.75800 0.14429 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 90 4XX -0.07678 0.00000 -0.40635 0.05551 0.00000 91 4YY 0.07678 0.00000 0.21011 -0.39541 0.00000 92 4ZZ 0.00000 0.00000 0.14861 0.25741 0.00000 93 4XY -0.05119 0.00000 -0.26034 0.05530 0.00000 94 4XZ 0.00000 0.26171 0.00000 0.00000 -0.11082 95 4YZ 0.00000 0.45329 0.00000 0.00000 0.06627 96 10 H 1S 0.00000 0.00000 0.03871 0.06704 0.00000 97 2S 0.00000 0.00000 -0.17784 -0.30804 0.00000 98 3PX -0.26235 0.00000 -0.27816 0.08617 0.00000 99 3PY -0.45441 0.00000 -0.40736 0.27816 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13237 101 11 B 1S 0.00000 0.00000 0.01555 0.00000 0.00000 102 2S 0.00000 0.00000 0.84221 0.00000 0.00000 103 2PX -0.31307 0.00000 0.00000 0.35490 0.00000 104 2PY 0.00000 0.00000 0.60651 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.03868 106 3S 0.00000 0.00000 1.68406 0.00000 0.00000 107 3PX -0.75838 0.00000 0.00000 -0.67469 0.00000 108 3PY 0.00000 0.00000 1.00793 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05963 110 4XX 0.00000 0.00000 0.27852 0.00000 0.00000 111 4YY 0.00000 0.00000 0.11396 0.00000 0.00000 112 4ZZ 0.00000 0.00000 -0.29723 0.00000 0.00000 113 4XY 0.10237 0.00000 0.00000 0.50622 0.00000 114 4XZ 0.00000 -0.52341 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.25821 116 12 H 1S 0.00000 0.00000 -0.07741 0.00000 0.00000 117 2S 0.00000 0.00000 0.35569 0.00000 0.00000 118 3PX 0.52471 0.00000 0.00000 0.56796 0.00000 119 3PY 0.00000 0.00000 0.07442 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.26474 101 102 103 104 105 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.59831 2.71126 2.71126 2.73529 2.89994 1 1 H 1S 0.00000 -0.03095 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02489 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 -0.15499 0.00000 -0.54599 4 3PY 0.00000 0.18317 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.47927 0.00000 6 2 H 1S 0.00000 0.01547 -0.02680 0.00000 -0.01948 7 2S 0.00000 0.01244 -0.02155 0.00000 -0.06611 8 3PX 0.00000 -0.14643 0.09863 0.00000 0.02947 9 3PY 0.00000 -0.07045 -0.14643 0.00000 -0.33224 10 3PZ 0.66138 0.00000 0.00000 -0.47927 0.00000 11 3 H 1S 0.00000 0.01547 0.02680 0.00000 0.01948 12 2S 0.00000 0.01244 0.02155 0.00000 0.06611 13 3PX 0.00000 0.14643 0.09863 0.00000 0.02947 14 3PY 0.00000 -0.07045 0.14643 0.00000 0.33224 15 3PZ -0.66138 0.00000 0.00000 -0.47927 0.00000 16 4 N 1S 0.00000 -0.05466 0.00000 0.00000 0.00000 17 2S 0.00000 -0.59168 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.18970 0.00000 -0.19760 19 2PY 0.00000 0.16375 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.01504 0.00000 21 3S 0.00000 2.22247 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.53466 0.00000 0.12056 23 3PY 0.00000 -0.64847 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.08830 0.00000 25 4XX 0.00000 0.71369 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.21571 0.00000 0.00000 0.00000 27 4ZZ 0.00000 -0.54459 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.16244 0.00000 0.79006 29 4XZ 0.10461 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.49914 0.00000 31 5 N 1S 0.00000 0.02733 -0.04734 0.00000 -0.02693 32 2S 0.00000 0.29584 -0.51241 0.00000 0.16460 33 2PX 0.00000 0.01124 0.17023 0.00000 -0.02212 34 2PY 0.00000 0.18321 0.01124 0.00000 -0.10131 35 2PZ -0.02421 0.00000 0.00000 -0.01504 0.00000 36 3S 0.00000 -1.11123 1.92471 0.00000 0.44335 37 3PX 0.00000 0.51231 -0.35269 0.00000 -0.13755 38 3PY 0.00000 0.23888 0.51231 0.00000 0.14902 39 3PZ -0.13912 0.00000 0.00000 0.08830 0.00000 40 4XX 0.00000 -0.11382 -0.04650 0.00000 0.31030 41 4YY 0.00000 -0.13517 0.47777 0.00000 -0.24673 42 4ZZ 0.00000 0.27230 -0.47163 0.00000 -0.11611 43 4XY 0.00000 -0.30269 0.36184 0.00000 0.23303 44 4XZ -0.44385 0.00000 0.00000 0.43227 0.00000 45 4YZ 0.31666 0.00000 0.00000 -0.24957 0.00000 46 6 N 1S 0.00000 0.02733 0.04734 0.00000 0.02693 47 2S 0.00000 0.29584 0.51241 0.00000 -0.16460 48 2PX 0.00000 -0.01124 0.17023 0.00000 -0.02212 49 2PY 0.00000 0.18321 -0.01124 0.00000 0.10131 50 2PZ 0.02421 0.00000 0.00000 -0.01504 0.00000 51 3S 0.00000 -1.11123 -1.92471 0.00000 -0.44335 52 3PX 0.00000 -0.51231 -0.35269 0.00000 -0.13755 53 3PY 0.00000 0.23888 -0.51231 0.00000 -0.14902 54 3PZ 0.13912 0.00000 0.00000 0.08830 0.00000 55 4XX 0.00000 -0.11382 0.04650 0.00000 -0.31030 56 4YY 0.00000 -0.13517 -0.47777 0.00000 0.24673 57 4ZZ 0.00000 0.27230 0.47163 0.00000 0.11611 58 4XY 0.00000 0.30269 0.36184 0.00000 0.23303 59 4XZ -0.44385 0.00000 0.00000 -0.43227 0.00000 60 4YZ -0.31666 0.00000 0.00000 -0.24957 0.00000 61 7 B 1S 0.00000 0.01466 0.02539 0.00000 0.10800 62 2S 0.00000 -0.36699 -0.63564 0.00000 -0.72048 63 2PX 0.00000 0.37583 0.06239 0.00000 -0.41006 64 2PY 0.00000 -0.37158 0.37583 0.00000 -0.04123 65 2PZ -0.03350 0.00000 0.00000 0.04635 0.00000 66 3S 0.00000 -0.63700 -1.10332 0.00000 -0.62489 67 3PX 0.00000 0.38314 0.47565 0.00000 0.36258 68 3PY 0.00000 0.03324 0.38314 0.00000 0.14416 69 3PZ 0.05164 0.00000 0.00000 -0.05865 0.00000 70 4XX 0.00000 0.12050 -0.03890 0.00000 0.64041 71 4YY 0.00000 -0.23008 -0.15089 0.00000 0.20354 72 4ZZ 0.00000 0.19042 0.32982 0.00000 0.45858 73 4XY 0.00000 0.06466 0.27707 0.00000 -0.08447 74 4XZ 0.19423 0.00000 0.00000 -0.24913 0.00000 75 4YZ 0.11082 0.00000 0.00000 -0.14384 0.00000 76 8 H 1S 0.00000 0.00100 0.00173 0.00000 0.03041 77 2S 0.00000 -0.05356 -0.09277 0.00000 0.02060 78 3PX 0.00000 -0.25631 0.03949 0.00000 -0.28218 79 3PY 0.00000 0.33545 -0.25631 0.00000 0.00321 80 3PZ -0.22927 0.00000 0.00000 0.24839 0.00000 81 9 B 1S 0.00000 0.01466 -0.02539 0.00000 -0.10800 82 2S 0.00000 -0.36699 0.63564 0.00000 0.72048 83 2PX 0.00000 -0.37583 0.06239 0.00000 -0.41006 84 2PY 0.00000 -0.37158 -0.37583 0.00000 0.04123 85 2PZ 0.03350 0.00000 0.00000 0.04635 0.00000 86 3S 0.00000 -0.63700 1.10332 0.00000 0.62489 87 3PX 0.00000 -0.38314 0.47565 0.00000 0.36258 88 3PY 0.00000 0.03324 -0.38314 0.00000 -0.14416 89 3PZ -0.05164 0.00000 0.00000 -0.05865 0.00000 90 4XX 0.00000 0.12050 0.03890 0.00000 -0.64041 91 4YY 0.00000 -0.23008 0.15089 0.00000 -0.20354 92 4ZZ 0.00000 0.19042 -0.32982 0.00000 -0.45858 93 4XY 0.00000 -0.06466 0.27707 0.00000 -0.08447 94 4XZ 0.19423 0.00000 0.00000 0.24913 0.00000 95 4YZ -0.11082 0.00000 0.00000 -0.14384 0.00000 96 10 H 1S 0.00000 0.00100 -0.00173 0.00000 -0.03041 97 2S 0.00000 -0.05356 0.09277 0.00000 -0.02060 98 3PX 0.00000 0.25631 0.03949 0.00000 -0.28218 99 3PY 0.00000 0.33545 0.25631 0.00000 -0.00321 100 3PZ 0.22927 0.00000 0.00000 0.24839 0.00000 101 11 B 1S 0.00000 -0.02932 0.00000 0.00000 0.00000 102 2S 0.00000 0.73398 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 -0.58856 0.00000 -0.33865 104 2PY 0.00000 0.27938 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.04635 0.00000 106 3S 0.00000 1.27400 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 -0.18796 0.00000 0.11289 108 3PY 0.00000 0.69686 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.05865 0.00000 110 4XX 0.00000 0.38185 0.00000 0.00000 0.00000 111 4YY 0.00000 -0.16271 0.00000 0.00000 0.00000 112 4ZZ 0.00000 -0.38085 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.16508 0.00000 -0.52134 114 4XZ 0.00228 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.28767 0.00000 116 12 H 1S 0.00000 -0.00199 0.00000 0.00000 0.00000 117 2S 0.00000 0.10712 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.48343 0.00000 -0.28774 119 3PY 0.00000 -0.10850 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.24839 0.00000 106 107 108 109 110 (E)--V (A1)--V (A2)--V (E)--V (E)--V Eigenvalues -- 2.89994 2.90097 3.11387 3.14758 3.14758 1 1 H 1S -0.02249 -0.08235 0.00000 -0.42532 0.00000 2 2S -0.07634 -0.24030 0.00000 -0.45185 0.00000 3 3PX 0.00000 0.00000 -0.37328 0.00000 -0.11469 4 3PY 0.22129 0.25370 0.00000 0.65495 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.01125 -0.08235 0.00000 0.21266 -0.36834 7 2S 0.03817 -0.24030 0.00000 0.22592 -0.39131 8 3PX -0.33224 0.21971 0.18664 -0.33326 0.46254 9 3PY -0.35417 -0.12685 0.32327 0.07772 -0.33326 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.01125 -0.08235 0.00000 0.21266 0.36834 12 2S 0.03817 -0.24030 0.00000 0.22592 0.39131 13 3PX 0.33224 -0.21971 0.18664 0.33326 0.46254 14 3PY -0.35417 -0.12685 -0.32327 0.07772 0.33326 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S -0.03110 -0.07297 0.00000 -0.04284 0.00000 17 2S 0.19006 -0.06971 0.00000 0.33333 0.00000 18 2PX 0.00000 0.00000 -0.29574 0.00000 0.07850 19 2PY 0.03637 0.05391 0.00000 0.31840 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.51194 1.55857 0.00000 0.30810 0.00000 22 3PX 0.00000 0.00000 -0.15149 0.00000 -0.03568 23 3PY -0.22359 -0.14505 0.00000 0.53780 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.07772 0.47123 0.00000 -0.21765 0.00000 26 4YY -0.00431 -0.24286 0.00000 0.21314 0.00000 27 4ZZ -0.13407 -0.47082 0.00000 -0.16417 0.00000 28 4XY 0.00000 0.00000 0.70129 0.00000 0.15025 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.01555 -0.07297 0.00000 0.02142 -0.03710 32 2S -0.09503 -0.06971 0.00000 -0.16666 0.28867 33 2PX -0.10131 0.04669 0.14787 -0.10388 0.25843 34 2PY -0.13911 -0.02696 0.25612 0.13848 -0.10388 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.25597 1.55857 0.00000 -0.15405 0.26682 37 3PX 0.14902 -0.12562 0.07575 -0.24833 0.39443 38 3PY 0.03452 0.07253 0.13120 0.10769 -0.24833 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.50506 -0.06434 -0.52597 0.04487 0.14766 41 4YY -0.54176 0.29271 0.52597 -0.04261 -0.15157 42 4ZZ 0.06704 -0.47082 0.00000 0.08209 -0.14218 43 4XY 0.32160 0.35704 -0.35064 0.17276 -0.14898 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.01555 -0.07297 0.00000 0.02142 0.03710 47 2S -0.09503 -0.06971 0.00000 -0.16666 -0.28867 48 2PX 0.10131 -0.04669 0.14787 0.10388 0.25843 49 2PY -0.13911 -0.02696 -0.25612 0.13848 0.10388 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.25597 1.55857 0.00000 -0.15405 -0.26682 52 3PX -0.14902 0.12562 0.07575 0.24833 0.39443 53 3PY 0.03452 0.07253 -0.13120 0.10769 0.24833 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.50506 -0.06434 0.52597 0.04487 -0.14766 56 4YY -0.54176 0.29271 -0.52597 -0.04261 0.15157 57 4ZZ 0.06704 -0.47082 0.00000 0.08209 0.14218 58 4XY -0.32160 -0.35704 -0.35064 -0.17276 -0.14898 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.06235 0.06002 0.00000 -0.00192 -0.00333 62 2S -0.41597 -1.01744 0.00000 0.13258 0.22964 63 2PX -0.04123 0.04863 -0.18569 0.16225 0.32581 64 2PY -0.36245 0.02808 0.32162 0.13846 0.16225 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.36078 -0.64908 0.00000 0.13414 0.23233 67 3PX 0.14416 0.14645 -0.03802 0.10002 0.20575 68 3PY 0.19612 0.08456 0.06585 0.09026 0.10002 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.08175 0.12822 0.48508 0.26561 0.41312 71 4YY 0.56901 -0.12801 -0.48508 -0.01917 0.01372 72 4ZZ 0.26476 0.51336 0.00000 -0.07081 -0.12264 73 4XY 0.25223 0.25622 -0.32339 0.23059 0.43068 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 0.01756 0.03582 0.00000 -0.22795 -0.39482 77 2S 0.01190 0.20204 0.00000 -0.25036 -0.43364 78 3PX 0.00321 -0.27983 -0.14385 0.40039 0.67316 79 3PY -0.28589 -0.16156 0.24916 0.21082 0.40039 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.06235 0.06002 0.00000 -0.00192 0.00333 82 2S -0.41597 -1.01744 0.00000 0.13258 -0.22964 83 2PX 0.04123 -0.04863 -0.18569 -0.16225 0.32581 84 2PY -0.36245 0.02808 -0.32162 0.13846 -0.16225 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.36078 -0.64908 0.00000 0.13414 -0.23233 87 3PX -0.14416 -0.14645 -0.03802 -0.10002 0.20575 88 3PY 0.19612 0.08456 -0.06585 0.09026 -0.10002 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.08175 0.12822 -0.48508 0.26561 -0.41312 91 4YY 0.56901 -0.12801 0.48508 -0.01917 -0.01372 92 4ZZ 0.26476 0.51336 0.00000 -0.07081 0.12264 93 4XY -0.25223 -0.25622 -0.32339 -0.23059 0.43068 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 0.01756 0.03582 0.00000 -0.22795 0.39482 97 2S 0.01190 0.20204 0.00000 -0.25036 0.43364 98 3PX -0.00321 0.27983 -0.14385 -0.40039 0.67316 99 3PY -0.28589 -0.16156 -0.24916 0.21082 -0.40039 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.12471 0.06002 0.00000 0.00385 0.00000 102 2S 0.83194 -1.01744 0.00000 -0.26517 0.00000 103 2PX 0.00000 0.00000 0.37137 0.00000 0.04478 104 2PY -0.43386 -0.05615 0.00000 0.41949 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.72157 -0.64908 0.00000 -0.26827 0.00000 107 3PX 0.00000 0.00000 0.07604 0.00000 0.03251 108 3PY 0.44581 -0.16911 0.00000 0.26350 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.43429 -0.25612 0.00000 0.24184 0.00000 111 4YY -0.54021 0.25633 0.00000 -0.73471 0.00000 112 4ZZ -0.52953 0.51336 0.00000 0.14161 0.00000 113 4XY 0.00000 0.00000 0.64677 0.00000 0.03128 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 -0.03511 0.03582 0.00000 0.45590 0.00000 117 2S -0.02379 0.20204 0.00000 0.50072 0.00000 118 3PX 0.00000 0.00000 0.28770 0.00000 -0.02035 119 3PY -0.28032 0.32312 0.00000 0.90433 0.00000 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 -- 3.15191 3.44153 3.44153 3.56629 3.62918 1 1 H 1S -0.36196 0.00000 -0.80321 -0.34253 0.23087 2 2S -0.40261 0.00000 -0.44674 -0.12222 0.17930 3 3PX 0.00000 -0.29327 0.00000 0.00000 0.00000 4 3PY 0.56040 0.00000 0.82459 0.26532 -0.31208 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.36196 0.69560 0.40160 -0.34253 -0.11543 7 2S -0.40261 0.38689 0.22337 -0.12222 -0.08965 8 3PX 0.48532 -0.69176 -0.23007 0.22978 0.22295 9 3PY -0.28020 0.23007 0.42610 -0.13266 0.07407 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.36196 -0.69560 0.40160 -0.34253 -0.11543 12 2S -0.40261 -0.38689 0.22337 -0.12222 -0.08965 13 3PX -0.48532 -0.69176 0.23007 -0.22978 -0.22295 14 3PY -0.28020 -0.23007 0.42610 -0.13266 0.07407 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S -0.06395 0.00000 -0.06600 -0.01442 0.12760 17 2S 0.34764 0.00000 0.19126 0.22087 -0.15511 18 2PX 0.00000 0.07854 0.00000 0.00000 0.00000 19 2PY 0.26047 0.00000 0.47132 0.23200 -0.12744 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.40916 0.00000 0.62867 -0.65232 -1.39931 22 3PX 0.00000 0.34072 0.00000 0.00000 0.00000 23 3PY 0.46253 0.00000 0.79169 0.64953 0.24556 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.19189 0.00000 -0.73211 -0.79877 0.27156 26 4YY 0.09344 0.00000 0.66703 0.37343 -0.02005 27 4ZZ -0.25955 0.00000 -0.33999 -0.02580 0.55870 28 4XY 0.00000 0.29018 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S -0.06395 0.05716 0.03300 -0.01442 -0.06380 32 2S 0.34764 -0.16563 -0.09563 0.22087 0.07755 33 2PX 0.22557 -0.33385 -0.23809 0.20092 -0.00828 34 2PY -0.13023 0.23809 0.05893 -0.11600 -0.14178 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.40916 -0.54444 -0.31433 -0.65232 0.69965 37 3PX 0.40056 -0.50858 -0.49035 0.56251 -0.41230 38 3PY -0.23126 0.49035 -0.05762 -0.32476 -0.46856 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.02211 -0.16593 -0.34710 0.08038 0.03752 41 4YY -0.12055 0.22229 0.37964 -0.50572 -0.16328 42 4ZZ -0.25955 0.29444 0.17000 -0.02580 -0.27935 43 4XY -0.14266 0.67839 0.22413 -0.58610 -0.03027 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.06395 -0.05716 0.03300 -0.01442 -0.06380 47 2S 0.34764 0.16563 -0.09563 0.22087 0.07755 48 2PX -0.22557 -0.33385 0.23809 -0.20092 0.00828 49 2PY -0.13023 -0.23809 0.05893 -0.11600 -0.14178 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.40916 0.54444 -0.31433 -0.65232 0.69965 52 3PX -0.40056 -0.50858 0.49035 -0.56251 0.41230 53 3PY -0.23126 -0.49035 -0.05762 -0.32476 -0.46856 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.02211 0.16593 -0.34710 0.08038 0.03752 56 4YY -0.12055 -0.22229 0.37964 -0.50572 -0.16328 57 4ZZ -0.25955 -0.29444 0.17000 -0.02580 -0.27935 58 4XY 0.14266 0.67839 -0.22413 0.58610 0.03027 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S -0.01567 -0.13183 0.07611 0.22251 0.17795 62 2S 0.26886 0.94791 -0.54728 -1.46589 -1.37915 63 2PX 0.19808 0.13604 -0.24100 -0.32834 0.00961 64 2PY 0.11436 0.24100 0.14224 -0.18957 0.01579 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.16684 -0.06198 0.03579 -0.10695 0.32422 67 3PX -0.03939 0.32372 -0.04473 -0.50527 -0.08911 68 3PY -0.02274 0.04473 -0.27207 -0.29172 -0.08518 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.24637 -0.14813 0.27323 0.87535 0.97655 71 4YY -0.07902 -0.73364 0.23586 1.30735 0.81021 72 4ZZ -0.12360 -0.56247 0.32474 0.81040 0.65870 73 4XY 0.32539 0.36877 -0.33805 -0.43200 0.02181 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 -0.27630 -0.21075 0.12168 0.08274 -0.19002 77 2S -0.15532 -0.29750 0.17176 0.46055 -0.00582 78 3PX 0.46023 0.30636 -0.19900 -0.13573 0.15632 79 3PY 0.26571 0.19900 -0.07657 -0.07836 0.12300 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S -0.01567 0.13183 0.07611 0.22251 0.17795 82 2S 0.26886 -0.94791 -0.54728 -1.46589 -1.37915 83 2PX -0.19808 0.13604 0.24100 0.32834 -0.00961 84 2PY 0.11436 -0.24100 0.14224 -0.18957 0.01579 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.16684 0.06198 0.03579 -0.10695 0.32422 87 3PX 0.03939 0.32372 0.04473 0.50527 0.08911 88 3PY -0.02274 -0.04473 -0.27207 -0.29172 -0.08518 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.24637 0.14813 0.27323 0.87535 0.97655 91 4YY -0.07902 0.73364 0.23586 1.30735 0.81021 92 4ZZ -0.12360 0.56247 0.32474 0.81040 0.65870 93 4XY -0.32539 0.36877 0.33805 0.43200 -0.02181 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 -0.27630 0.21075 0.12168 0.08274 -0.19002 97 2S -0.15532 0.29750 0.17176 0.46055 -0.00582 98 3PX -0.46023 0.30636 0.19900 0.13573 -0.15632 99 3PY 0.26571 -0.19900 -0.07657 -0.07836 0.12300 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.01567 0.00000 -0.15222 0.22251 -0.35591 102 2S 0.26886 0.00000 1.09455 -1.46589 2.75831 103 2PX 0.00000 -0.28138 0.00000 0.00000 0.00000 104 2PY -0.22872 0.00000 -0.27518 0.37913 0.03244 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.16684 0.00000 -0.07157 -0.10695 -0.64843 107 3PX 0.00000 0.24625 0.00000 0.00000 0.00000 108 3PY 0.04549 0.00000 -0.34954 0.58343 -0.23953 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.24171 0.00000 -0.99747 1.52334 -1.67087 111 4YY 0.40906 0.00000 -0.02071 0.65935 -1.90265 112 4ZZ -0.12360 0.00000 -0.64949 0.81040 -1.31739 113 4XY 0.00000 -0.21675 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 -0.27630 0.00000 -0.24335 0.08274 0.38003 117 2S -0.15532 0.00000 -0.34352 0.46055 0.01165 118 3PX 0.00000 -0.03832 0.00000 0.00000 0.00000 119 3PY -0.53142 0.00000 -0.42125 0.15673 0.39376 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 -- 3.62918 4.02061 4.16657 4.16657 4.31223 1 1 H 1S 0.00000 -0.20292 0.00000 0.51302 0.59199 2 2S 0.00000 -0.15081 0.00000 0.03233 -0.05684 3 3PX -0.20279 0.00000 0.03362 0.00000 0.00000 4 3PY 0.00000 0.25366 0.00000 -0.55998 -0.54523 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.19994 -0.20292 0.44429 -0.25651 0.59199 7 2S -0.15528 -0.15081 0.02800 -0.01616 -0.05684 8 3PX 0.18336 0.21968 -0.41158 0.25704 -0.47219 9 3PY -0.22295 -0.12683 0.25704 -0.11478 0.27262 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.19994 -0.20292 -0.44429 -0.25651 0.59199 12 2S 0.15528 -0.15081 -0.02800 -0.01616 -0.05684 13 3PX 0.18336 -0.21968 -0.41158 -0.25704 0.47219 14 3PY 0.22295 -0.12683 -0.25704 -0.11478 0.27262 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 -0.16786 0.00000 -0.41380 -0.23307 17 2S 0.00000 0.09920 0.00000 0.49154 0.45193 18 2PX 0.14657 0.00000 0.03202 0.00000 0.00000 19 2PY 0.00000 0.10718 0.00000 -0.09646 -0.18492 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 2.08010 0.00000 3.47501 1.60253 22 3PX 0.70661 0.00000 -0.27575 0.00000 0.00000 23 3PY 0.00000 -0.50898 0.00000 -0.62907 -0.35266 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.67140 0.00000 -1.32881 -0.74076 26 4YY 0.00000 0.00738 0.00000 -1.74758 -1.40029 27 4ZZ 0.00000 -0.59877 0.00000 -1.23250 -0.54781 28 4XY -0.09845 0.00000 0.00699 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S -0.11051 -0.16786 -0.35836 0.20690 -0.23307 32 2S 0.13433 0.09920 0.42569 -0.24577 0.45193 33 2PX 0.13222 0.09282 -0.06434 0.05563 -0.16014 34 2PY 0.00828 -0.05359 0.05563 -0.00010 0.09246 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 1.21184 2.08010 3.00945 -1.73750 1.60253 37 3PX -0.00752 -0.44079 -0.54074 0.15299 -0.30541 38 3PY 0.41230 0.25449 0.15299 -0.36408 0.17633 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.08269 -0.16232 -1.42016 0.82598 -1.23541 41 4YY -0.13512 -0.50170 -1.24407 0.71221 -0.90564 42 4ZZ -0.48385 -0.59877 -1.06738 0.61625 -0.54781 43 4XY -0.15088 -0.33939 0.18308 -0.10167 0.32977 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.11051 -0.16786 0.35836 0.20690 -0.23307 47 2S -0.13433 0.09920 -0.42569 -0.24577 0.45193 48 2PX 0.13222 -0.09282 -0.06434 -0.05563 0.16014 49 2PY -0.00828 -0.05359 -0.05563 -0.00010 0.09246 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -1.21184 2.08010 -3.00945 -1.73750 1.60253 52 3PX -0.00752 0.44079 -0.54074 -0.15299 0.30541 53 3PY -0.41230 0.25449 -0.15299 -0.36408 0.17633 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.08269 -0.16232 1.42016 0.82598 -1.23541 56 4YY 0.13512 -0.50170 1.24407 0.71221 -0.90564 57 4ZZ 0.48385 -0.59877 1.06738 0.61625 -0.54781 58 4XY -0.15088 0.33939 0.18308 0.10167 -0.32977 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S -0.30822 -0.19201 0.05749 0.03319 0.02306 62 2S 2.38877 1.28653 -0.41703 -0.24077 -0.59666 63 2PX -0.02689 -0.09767 -0.03289 -0.09697 -0.08234 64 2PY -0.00961 -0.05639 -0.09697 0.07908 -0.04754 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.56156 -0.57978 -0.78180 -0.45137 -0.54305 67 3PX 0.18808 0.49510 0.55057 0.70257 0.33183 68 3PY 0.08911 0.28585 0.70257 -0.26069 0.19158 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -1.56627 -1.19057 0.25169 0.42360 0.52989 71 4YY -1.52849 -0.68691 0.55922 0.04457 0.47269 72 4ZZ -1.14089 -0.63656 0.23530 0.13585 0.14117 73 4XY -0.12123 -0.50366 0.01381 -0.17755 0.05720 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 0.32912 0.43271 -0.02245 -0.01296 -0.10068 77 2S 0.01009 -0.17168 -0.35838 -0.20691 -0.14929 78 3PX -0.30351 -0.39255 0.09087 -0.02656 0.12836 79 3PY -0.15632 -0.22664 -0.02656 0.12154 0.07411 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 B 1S 0.30822 -0.19201 -0.05749 0.03319 0.02306 82 2S -2.38877 1.28653 0.41703 -0.24077 -0.59666 83 2PX -0.02689 0.09767 -0.03289 0.09697 0.08234 84 2PY 0.00961 -0.05639 0.09697 0.07908 -0.04754 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.56156 -0.57978 0.78180 -0.45137 -0.54305 87 3PX 0.18808 -0.49510 0.55057 -0.70257 -0.33183 88 3PY -0.08911 0.28585 -0.70257 -0.26069 0.19158 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 1.56627 -1.19057 -0.25169 0.42360 0.52989 91 4YY 1.52849 -0.68691 -0.55922 0.04457 0.47269 92 4ZZ 1.14089 -0.63656 -0.23530 0.13585 0.14117 93 4XY -0.12123 0.50366 0.01381 0.17755 -0.05720 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 -0.32912 0.43271 0.02245 -0.01296 -0.10068 97 2S -0.01009 -0.17168 0.35838 -0.20691 -0.14929 98 3PX -0.30351 0.39255 0.09087 0.02656 -0.12836 99 3PY 0.15632 -0.22664 0.02656 0.12154 0.07411 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 -0.19201 0.00000 -0.06639 0.02306 102 2S 0.00000 1.28653 0.00000 0.48155 -0.59666 103 2PX -0.01024 0.00000 0.13507 0.00000 0.00000 104 2PY 0.00000 0.11278 0.00000 -0.08888 0.09508 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00000 -0.57978 0.00000 0.90275 -0.54305 107 3PX 0.03373 0.00000 -0.66632 0.00000 0.00000 108 3PY 0.00000 -0.57170 0.00000 0.95620 -0.38317 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.43508 0.00000 -0.54499 0.44409 111 4YY 0.00000 -1.44240 0.00000 -0.39136 0.55849 112 4ZZ 0.00000 -0.63656 0.00000 -0.27170 0.14117 113 4XY -0.08345 0.00000 0.32134 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 0.43271 0.00000 0.02592 -0.10068 117 2S 0.00000 -0.17168 0.00000 0.41382 -0.14929 118 3PX -0.03275 0.00000 0.13688 0.00000 0.00000 119 3PY 0.00000 0.45327 0.00000 0.07554 -0.14821 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21647 2 2S 0.12050 0.07772 3 3PX 0.00000 0.00000 0.00056 4 3PY -0.01246 -0.00510 0.00000 0.00105 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 6 2 H 1S -0.01098 -0.01571 0.00088 -0.00005 0.00000 7 2S -0.01571 -0.01593 0.00098 0.00011 0.00000 8 3PX 0.00039 0.00059 -0.00002 -0.00001 0.00000 9 3PY 0.00079 0.00079 -0.00010 0.00005 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 11 3 H 1S -0.01098 -0.01571 -0.00088 -0.00005 0.00000 12 2S -0.01571 -0.01593 -0.00098 0.00011 0.00000 13 3PX -0.00039 -0.00059 -0.00002 0.00001 0.00000 14 3PY 0.00079 0.00079 0.00010 0.00005 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 4 N 1S -0.05471 -0.00415 0.00000 0.00825 0.00000 17 2S 0.11148 0.00508 0.00000 -0.01648 0.00000 18 2PX 0.00000 0.00000 0.01743 0.00000 0.00000 19 2PY 0.29176 0.19196 0.00000 -0.01163 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01816 21 3S 0.11460 0.00500 0.00000 -0.01670 0.00000 22 3PX 0.00000 0.00000 0.00703 0.00000 0.00000 23 3PY 0.12838 0.08468 0.00000 -0.00503 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 25 4XX -0.00699 -0.00383 0.00000 0.00034 0.00000 26 4YY 0.00828 0.00640 0.00000 -0.00013 0.00000 27 4ZZ -0.00703 -0.00251 0.00000 0.00066 0.00000 28 4XY 0.00000 0.00000 -0.00015 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 31 5 N 1S -0.00719 -0.00582 0.00039 -0.00031 0.00000 32 2S 0.01596 0.01271 -0.00100 0.00057 0.00000 33 2PX -0.00653 -0.01133 0.00040 0.00015 0.00000 34 2PY 0.02849 0.03483 -0.00218 0.00126 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 36 3S 0.03457 0.02299 -0.00006 -0.00038 0.00000 37 3PX -0.00287 -0.00484 0.00059 0.00008 0.00000 38 3PY 0.02111 0.02084 0.00003 0.00017 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 40 4XX -0.00068 -0.00079 0.00000 -0.00003 0.00000 41 4YY -0.00142 -0.00108 0.00007 0.00001 0.00000 42 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 43 4XY 0.00069 0.00129 -0.00021 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 6 N 1S -0.00719 -0.00582 -0.00039 -0.00031 0.00000 47 2S 0.01596 0.01271 0.00100 0.00057 0.00000 48 2PX 0.00653 0.01133 0.00040 -0.00015 0.00000 49 2PY 0.02849 0.03483 0.00218 0.00126 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 51 3S 0.03457 0.02299 0.00006 -0.00038 0.00000 52 3PX 0.00287 0.00484 0.00059 -0.00008 0.00000 53 3PY 0.02111 0.02084 -0.00003 0.00017 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 55 4XX -0.00068 -0.00079 0.00000 -0.00003 0.00000 56 4YY -0.00142 -0.00108 -0.00007 0.00001 0.00000 57 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 58 4XY -0.00069 -0.00129 -0.00021 -0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 61 7 B 1S 0.01392 0.01361 -0.00154 0.00004 0.00000 62 2S -0.02705 -0.02178 0.00418 -0.00036 0.00000 63 2PX 0.03343 0.04205 -0.00697 0.00150 0.00000 64 2PY -0.02453 -0.03253 0.00577 -0.00248 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03796 -0.02010 0.00175 0.00172 0.00000 67 3PX 0.01661 0.01074 -0.00003 -0.00086 0.00000 68 3PY 0.00040 0.00039 0.00278 -0.00013 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.01030 -0.01007 0.00023 -0.00021 0.00000 71 4YY 0.01037 0.00829 -0.00019 -0.00011 0.00000 72 4ZZ 0.00065 0.00123 -0.00028 0.00014 0.00000 73 4XY -0.00533 -0.00028 -0.00080 0.00068 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00072 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 76 8 H 1S -0.01649 -0.00714 -0.00074 0.00028 0.00000 77 2S -0.02798 -0.01416 -0.00303 0.00078 0.00000 78 3PX -0.00003 0.00013 -0.00008 0.00006 0.00000 79 3PY -0.00049 -0.00055 0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 B 1S 0.01392 0.01361 0.00154 0.00004 0.00000 82 2S -0.02705 -0.02178 -0.00418 -0.00036 0.00000 83 2PX -0.03343 -0.04205 -0.00697 -0.00150 0.00000 84 2PY -0.02453 -0.03253 -0.00577 -0.00248 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 86 3S -0.03796 -0.02010 -0.00175 0.00172 0.00000 87 3PX -0.01661 -0.01074 -0.00003 0.00086 0.00000 88 3PY 0.00040 0.00039 -0.00278 -0.00013 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 90 4XX -0.01030 -0.01007 -0.00023 -0.00021 0.00000 91 4YY 0.01037 0.00829 0.00019 -0.00011 0.00000 92 4ZZ 0.00065 0.00123 0.00028 0.00014 0.00000 93 4XY 0.00533 0.00028 -0.00080 -0.00068 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00072 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 96 10 H 1S -0.01649 -0.00714 0.00074 0.00028 0.00000 97 2S -0.02798 -0.01416 0.00303 0.00078 0.00000 98 3PX 0.00003 -0.00013 -0.00008 -0.00006 0.00000 99 3PY -0.00049 -0.00055 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 B 1S -0.00222 -0.00216 0.00000 0.00020 0.00000 102 2S 0.00160 0.00188 0.00000 -0.00014 0.00000 103 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 104 2PY 0.00430 0.00437 0.00000 -0.00029 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 106 3S 0.00517 0.00413 0.00000 -0.00054 0.00000 107 3PX 0.00000 0.00000 0.00102 0.00000 0.00000 108 3PY 0.01033 0.00942 0.00000 -0.00010 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 110 4XX -0.00018 -0.00111 0.00000 -0.00010 0.00000 111 4YY 0.00110 0.00190 0.00000 0.00012 0.00000 112 4ZZ -0.00036 -0.00018 0.00000 0.00002 0.00000 113 4XY 0.00000 0.00000 -0.00010 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 -0.00001 116 12 H 1S 0.00257 0.00325 0.00000 0.00025 0.00000 117 2S 0.01145 0.01217 0.00000 0.00047 0.00000 118 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 119 3PY 0.00014 0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.12050 0.07772 8 3PX -0.01079 -0.00442 0.00093 9 3PY 0.00623 0.00255 -0.00021 0.00068 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S -0.01098 -0.01571 -0.00049 -0.00073 0.00000 12 2S -0.01571 -0.01593 -0.00039 -0.00090 0.00000 13 3PX 0.00049 0.00039 0.00008 0.00005 0.00000 14 3PY -0.00073 -0.00090 -0.00005 -0.00005 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 4 N 1S -0.00719 -0.00582 -0.00007 0.00049 0.00000 17 2S 0.01596 0.01271 -0.00001 -0.00115 0.00000 18 2PX 0.02141 0.02450 0.00016 -0.00205 0.00000 19 2PY -0.01990 -0.02723 0.00028 0.00149 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 21 3S 0.03457 0.02299 -0.00036 0.00014 0.00000 22 3PX 0.01685 0.01563 0.00032 0.00019 0.00000 23 3PY -0.01304 -0.01461 0.00023 0.00044 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 25 4XX -0.00071 -0.00004 -0.00001 -0.00012 0.00000 26 4YY -0.00139 -0.00183 0.00003 0.00018 0.00000 27 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 28 4XY 0.00071 0.00079 -0.00006 -0.00013 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 31 5 N 1S -0.05471 -0.00415 0.00714 -0.00412 0.00000 32 2S 0.11148 0.00508 -0.01427 0.00824 0.00000 33 2PX 0.25267 0.16624 -0.00437 0.01258 0.00000 34 2PY -0.14588 -0.09598 0.01258 0.01016 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01816 36 3S 0.11460 0.00500 -0.01446 0.00835 0.00000 37 3PX 0.11118 0.07333 -0.00201 0.00522 0.00000 38 3PY -0.06419 -0.04234 0.00522 0.00401 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 40 4XX 0.00446 0.00384 -0.00007 -0.00009 0.00000 41 4YY -0.00317 -0.00127 0.00025 -0.00002 0.00000 42 4ZZ -0.00703 -0.00251 0.00057 -0.00033 0.00000 43 4XY -0.00764 -0.00511 0.00017 -0.00018 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 46 6 N 1S -0.00719 -0.00582 -0.00046 -0.00018 0.00000 47 2S 0.01596 0.01271 0.00099 0.00058 0.00000 48 2PX 0.02794 0.03583 0.00192 0.00130 0.00000 49 2PY -0.00859 -0.00760 -0.00103 -0.00027 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 51 3S 0.03457 0.02299 -0.00030 0.00024 0.00000 52 3PX 0.01972 0.02047 0.00023 0.00018 0.00000 53 3PY -0.00807 -0.00623 0.00013 0.00053 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 55 4XX -0.00175 -0.00198 -0.00015 -0.00016 0.00000 56 4YY -0.00035 0.00011 0.00010 0.00011 0.00000 57 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 58 4XY 0.00002 -0.00050 -0.00008 -0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 61 7 B 1S 0.01392 0.01361 -0.00074 -0.00135 0.00000 62 2S -0.02705 -0.02178 0.00178 0.00380 0.00000 63 2PX -0.00453 -0.00715 -0.00046 0.00201 0.00000 64 2PY 0.04122 0.05268 -0.00226 -0.00900 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03796 -0.02010 0.00237 0.00066 0.00000 67 3PX 0.00865 0.00571 0.00073 0.00235 0.00000 68 3PY 0.01419 0.00911 -0.00130 -0.00088 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX 0.00120 0.00349 -0.00002 -0.00078 0.00000 71 4YY -0.00114 -0.00527 -0.00024 0.00098 0.00000 72 4ZZ 0.00065 0.00123 -0.00002 -0.00031 0.00000 73 4XY -0.01300 -0.00932 0.00016 -0.00031 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 76 8 H 1S -0.01649 -0.00714 -0.00013 -0.00078 0.00000 77 2S -0.02798 -0.01416 -0.00084 -0.00301 0.00000 78 3PX -0.00044 -0.00041 0.00001 -0.00004 0.00000 79 3PY 0.00022 0.00039 0.00001 -0.00010 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 81 9 B 1S -0.00222 -0.00216 0.00017 -0.00010 0.00000 82 2S 0.00160 0.00188 -0.00012 0.00007 0.00000 83 2PX 0.00373 0.00379 -0.00020 0.00016 0.00000 84 2PY -0.00215 -0.00219 0.00016 -0.00001 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 86 3S 0.00517 0.00413 -0.00047 0.00027 0.00000 87 3PX 0.00894 0.00816 0.00018 0.00049 0.00000 88 3PY -0.00516 -0.00471 0.00049 0.00074 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 90 4XX 0.00078 0.00115 0.00002 -0.00010 0.00000 91 4YY 0.00014 -0.00036 0.00000 0.00009 0.00000 92 4ZZ -0.00036 -0.00018 0.00002 -0.00001 0.00000 93 4XY -0.00064 -0.00150 -0.00012 0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00257 0.00325 0.00022 -0.00013 0.00000 97 2S 0.01145 0.01217 0.00041 -0.00023 0.00000 98 3PX 0.00012 0.00004 -0.00001 -0.00001 0.00000 99 3PY -0.00007 -0.00002 -0.00001 -0.00002 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 101 11 B 1S 0.01392 0.01361 0.00080 0.00131 0.00000 102 2S -0.02705 -0.02178 -0.00240 -0.00345 0.00000 103 2PX -0.03796 -0.04920 -0.00675 -0.00589 0.00000 104 2PY -0.01669 -0.02015 -0.00162 -0.00271 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 106 3S -0.03796 -0.02010 0.00062 -0.00238 0.00000 107 3PX -0.00796 -0.00503 -0.00093 -0.00226 0.00000 108 3PY -0.01459 -0.00950 0.00139 0.00078 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 110 4XX 0.00920 0.00391 -0.00082 -0.00012 0.00000 111 4YY -0.00913 -0.00569 0.00052 0.00025 0.00000 112 4ZZ 0.00065 0.00123 0.00026 0.00017 0.00000 113 4XY -0.00767 -0.00904 -0.00065 -0.00034 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 116 12 H 1S -0.01649 -0.00714 0.00061 0.00050 0.00000 117 2S -0.02798 -0.01416 0.00219 0.00223 0.00000 118 3PX -0.00041 -0.00055 -0.00006 -0.00003 0.00000 119 3PY 0.00027 0.00016 -0.00008 -0.00003 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 12 13 14 15 11 3 H 1S 0.21647 12 2S 0.12050 0.07772 13 3PX 0.01079 0.00442 0.00093 14 3PY 0.00623 0.00255 0.00021 0.00068 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 4 N 1S -0.00719 -0.00582 0.00007 0.00049 0.00000 17 2S 0.01596 0.01271 0.00001 -0.00115 0.00000 18 2PX -0.02141 -0.02450 0.00016 0.00205 0.00000 19 2PY -0.01990 -0.02723 -0.00028 0.00149 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 21 3S 0.03457 0.02299 0.00036 0.00014 0.00000 22 3PX -0.01685 -0.01563 0.00032 -0.00019 0.00000 23 3PY -0.01304 -0.01461 -0.00023 0.00044 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 25 4XX -0.00071 -0.00004 0.00001 -0.00012 0.00000 26 4YY -0.00139 -0.00183 -0.00003 0.00018 0.00000 27 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 28 4XY -0.00071 -0.00079 -0.00006 0.00013 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00019 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 31 5 N 1S -0.00719 -0.00582 0.00046 -0.00018 0.00000 32 2S 0.01596 0.01271 -0.00099 0.00058 0.00000 33 2PX -0.02794 -0.03583 0.00192 -0.00130 0.00000 34 2PY -0.00859 -0.00760 0.00103 -0.00027 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 36 3S 0.03457 0.02299 0.00030 0.00024 0.00000 37 3PX -0.01972 -0.02047 0.00023 -0.00018 0.00000 38 3PY -0.00807 -0.00623 -0.00013 0.00053 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 40 4XX -0.00175 -0.00198 0.00015 -0.00016 0.00000 41 4YY -0.00035 0.00011 -0.00010 0.00011 0.00000 42 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 43 4XY -0.00002 0.00050 -0.00008 0.00003 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 46 6 N 1S -0.05471 -0.00415 -0.00714 -0.00412 0.00000 47 2S 0.11148 0.00508 0.01427 0.00824 0.00000 48 2PX -0.25267 -0.16624 -0.00437 -0.01258 0.00000 49 2PY -0.14588 -0.09598 -0.01258 0.01016 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01816 51 3S 0.11460 0.00500 0.01446 0.00835 0.00000 52 3PX -0.11118 -0.07333 -0.00201 -0.00522 0.00000 53 3PY -0.06419 -0.04234 -0.00522 0.00401 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 55 4XX 0.00446 0.00384 0.00007 -0.00009 0.00000 56 4YY -0.00317 -0.00127 -0.00025 -0.00002 0.00000 57 4ZZ -0.00703 -0.00251 -0.00057 -0.00033 0.00000 58 4XY 0.00764 0.00511 0.00017 0.00018 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 7 B 1S -0.00222 -0.00216 -0.00017 -0.00010 0.00000 62 2S 0.00160 0.00188 0.00012 0.00007 0.00000 63 2PX -0.00373 -0.00379 -0.00020 -0.00016 0.00000 64 2PY -0.00215 -0.00219 -0.00016 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00517 0.00413 0.00047 0.00027 0.00000 67 3PX -0.00894 -0.00816 0.00018 -0.00049 0.00000 68 3PY -0.00516 -0.00471 -0.00049 0.00074 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX 0.00078 0.00115 -0.00002 -0.00010 0.00000 71 4YY 0.00014 -0.00036 0.00000 0.00009 0.00000 72 4ZZ -0.00036 -0.00018 -0.00002 -0.00001 0.00000 73 4XY 0.00064 0.00150 -0.00012 -0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00257 0.00325 -0.00022 -0.00013 0.00000 77 2S 0.01145 0.01217 -0.00041 -0.00023 0.00000 78 3PX -0.00012 -0.00004 -0.00001 0.00001 0.00000 79 3PY -0.00007 -0.00002 0.00001 -0.00002 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 9 B 1S 0.01392 0.01361 0.00074 -0.00135 0.00000 82 2S -0.02705 -0.02178 -0.00178 0.00380 0.00000 83 2PX 0.00453 0.00715 -0.00046 -0.00201 0.00000 84 2PY 0.04122 0.05268 0.00226 -0.00900 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 86 3S -0.03796 -0.02010 -0.00237 0.00066 0.00000 87 3PX -0.00865 -0.00571 0.00073 -0.00235 0.00000 88 3PY 0.01419 0.00911 0.00130 -0.00088 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 90 4XX 0.00120 0.00349 0.00002 -0.00078 0.00000 91 4YY -0.00114 -0.00527 0.00024 0.00098 0.00000 92 4ZZ 0.00065 0.00123 0.00002 -0.00031 0.00000 93 4XY 0.01300 0.00932 0.00016 0.00031 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 96 10 H 1S -0.01649 -0.00714 0.00013 -0.00078 0.00000 97 2S -0.02798 -0.01416 0.00084 -0.00301 0.00000 98 3PX 0.00044 0.00041 0.00001 0.00004 0.00000 99 3PY 0.00022 0.00039 -0.00001 -0.00010 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 101 11 B 1S 0.01392 0.01361 -0.00080 0.00131 0.00000 102 2S -0.02705 -0.02178 0.00240 -0.00345 0.00000 103 2PX 0.03796 0.04920 -0.00675 0.00589 0.00000 104 2PY -0.01669 -0.02015 0.00162 -0.00271 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 106 3S -0.03796 -0.02010 -0.00062 -0.00238 0.00000 107 3PX 0.00796 0.00503 -0.00093 0.00226 0.00000 108 3PY -0.01459 -0.00950 -0.00139 0.00078 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 110 4XX 0.00920 0.00391 0.00082 -0.00012 0.00000 111 4YY -0.00913 -0.00569 -0.00052 0.00025 0.00000 112 4ZZ 0.00065 0.00123 -0.00026 0.00017 0.00000 113 4XY 0.00767 0.00904 -0.00065 0.00034 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00075 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 116 12 H 1S -0.01649 -0.00714 -0.00061 0.00050 0.00000 117 2S -0.02798 -0.01416 -0.00219 0.00223 0.00000 118 3PX 0.00041 0.00055 -0.00006 0.00003 0.00000 119 3PY 0.00027 0.00016 0.00008 -0.00003 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 17 18 19 20 16 4 N 1S 2.06025 17 2S -0.11557 0.38285 18 2PX 0.00000 0.00000 0.55392 19 2PY 0.01074 -0.02359 0.00000 0.49043 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.57230 21 3S -0.18116 0.39133 0.00000 -0.02590 0.00000 22 3PX 0.00000 0.00000 0.22764 0.00000 0.00000 23 3PY 0.00447 -0.01036 0.00000 0.21436 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 25 4XX -0.01527 -0.00463 0.00000 -0.00844 0.00000 26 4YY -0.01436 -0.00540 0.00000 0.01522 0.00000 27 4ZZ -0.01098 -0.01247 0.00000 -0.00494 0.00000 28 4XY 0.00000 0.00000 -0.00614 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00295 31 5 N 1S -0.00316 0.00719 0.00515 -0.01265 0.00000 32 2S 0.00719 -0.01572 -0.01634 0.02810 0.00000 33 2PX -0.00839 0.01616 0.01751 -0.01589 0.00000 34 2PY 0.01078 -0.02820 -0.01912 0.03772 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05836 36 3S 0.00585 -0.01312 0.01939 0.05883 0.00000 37 3PX -0.00431 0.00869 0.01933 -0.00888 0.00000 38 3PY 0.00395 -0.01129 0.01944 0.02983 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06535 40 4XX -0.00031 0.00065 -0.00079 -0.00098 0.00000 41 4YY -0.00121 0.00220 0.00201 -0.00375 0.00000 42 4ZZ 0.00012 -0.00015 -0.00130 0.00038 0.00000 43 4XY 0.00175 -0.00360 -0.00703 0.00305 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00657 46 6 N 1S -0.00316 0.00719 -0.00515 -0.01265 0.00000 47 2S 0.00719 -0.01572 0.01634 0.02810 0.00000 48 2PX 0.00839 -0.01616 0.01751 0.01589 0.00000 49 2PY 0.01078 -0.02820 0.01912 0.03772 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05836 51 3S 0.00585 -0.01312 -0.01939 0.05883 0.00000 52 3PX 0.00431 -0.00869 0.01933 0.00888 0.00000 53 3PY 0.00395 -0.01129 -0.01944 0.02983 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06535 55 4XX -0.00031 0.00065 0.00079 -0.00098 0.00000 56 4YY -0.00121 0.00220 -0.00201 -0.00375 0.00000 57 4ZZ 0.00012 -0.00015 0.00130 0.00038 0.00000 58 4XY -0.00175 0.00360 -0.00703 -0.00305 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00059 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00657 61 7 B 1S 0.01774 -0.03362 -0.07809 0.04181 0.00000 62 2S -0.02449 0.04709 0.14108 -0.07100 0.00000 63 2PX 0.05601 -0.12056 -0.23865 0.13026 0.00000 64 2PY -0.02821 0.06077 0.14481 -0.05189 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 66 3S 0.00422 -0.01333 0.05753 -0.05247 0.00000 67 3PX -0.00225 0.00398 0.00071 0.02556 0.00000 68 3PY 0.00134 -0.00393 0.08168 0.00578 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09127 70 4XX -0.00815 0.01796 0.00465 -0.02542 0.00000 71 4YY 0.00301 -0.00638 -0.00245 0.01885 0.00000 72 4ZZ 0.00299 -0.00618 -0.00956 0.00483 0.00000 73 4XY 0.00754 -0.01637 -0.02636 0.00027 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02278 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01369 76 8 H 1S 0.00876 -0.02134 -0.04281 -0.00295 0.00000 77 2S 0.01324 -0.02948 -0.12300 -0.01471 0.00000 78 3PX 0.00049 -0.00079 -0.00207 -0.00010 0.00000 79 3PY -0.00047 0.00111 0.00059 -0.00153 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 81 9 B 1S 0.01774 -0.03362 0.07809 0.04181 0.00000 82 2S -0.02449 0.04709 -0.14108 -0.07100 0.00000 83 2PX -0.05601 0.12056 -0.23865 -0.13026 0.00000 84 2PY -0.02821 0.06077 -0.14481 -0.05189 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 86 3S 0.00422 -0.01333 -0.05753 -0.05247 0.00000 87 3PX 0.00225 -0.00398 0.00071 -0.02556 0.00000 88 3PY 0.00134 -0.00393 -0.08168 0.00578 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.09127 90 4XX -0.00815 0.01796 -0.00465 -0.02542 0.00000 91 4YY 0.00301 -0.00638 0.00245 0.01885 0.00000 92 4ZZ 0.00299 -0.00618 0.00956 0.00483 0.00000 93 4XY -0.00754 0.01637 -0.02636 -0.00027 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.02278 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.01369 96 10 H 1S 0.00876 -0.02134 0.04281 -0.00295 0.00000 97 2S 0.01324 -0.02948 0.12300 -0.01471 0.00000 98 3PX -0.00049 0.00079 -0.00207 0.00010 0.00000 99 3PY -0.00047 0.00111 -0.00059 -0.00153 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 101 11 B 1S -0.00266 0.00633 0.00000 -0.00731 0.00000 102 2S 0.00622 -0.01021 0.00000 0.01150 0.00000 103 2PX 0.00000 0.00000 -0.02293 0.00000 0.00000 104 2PY 0.00656 -0.01261 0.00000 0.01611 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07071 106 3S 0.00059 -0.00035 0.00000 0.01085 0.00000 107 3PX 0.00000 0.00000 0.01969 0.00000 0.00000 108 3PY 0.00158 -0.00424 0.00000 0.01534 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04487 110 4XX -0.00019 0.00072 0.00000 0.00074 0.00000 111 4YY 0.00019 -0.00073 0.00000 -0.00007 0.00000 112 4ZZ -0.00012 0.00010 0.00000 -0.00073 0.00000 113 4XY 0.00000 0.00000 -0.00263 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 0.00014 116 12 H 1S 0.00003 0.00002 0.00000 0.00067 0.00000 117 2S 0.00097 -0.00324 0.00000 0.01054 0.00000 118 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 119 3PY 0.00010 -0.00013 0.00000 0.00044 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 21 22 23 24 25 21 3S 0.41234 22 3PX 0.00000 0.09715 23 3PY -0.01209 0.00000 0.09526 24 3PZ 0.00000 0.00000 0.00000 0.32852 25 4XX -0.00544 0.00000 -0.00419 0.00000 0.00075 26 4YY -0.00447 0.00000 0.00709 0.00000 -0.00033 27 4ZZ -0.01232 0.00000 -0.00210 0.00000 0.00036 28 4XY 0.00000 -0.00296 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00197 0.00000 31 5 N 1S 0.00585 0.00126 -0.00571 0.00000 0.00033 32 2S -0.01312 -0.00543 0.01317 0.00000 -0.00089 33 2PX 0.06065 0.03178 -0.01607 0.00000 -0.00265 34 2PY -0.01262 0.01225 0.01738 0.00000 -0.00304 35 2PZ 0.00000 0.00000 0.00000 -0.06535 0.00000 36 3S -0.01029 0.01053 0.02651 0.00000 -0.00156 37 3PX 0.02822 0.01761 -0.00758 0.00000 -0.00132 38 3PY -0.00414 0.01500 0.01333 0.00000 -0.00156 39 3PZ 0.00000 0.00000 0.00000 -0.06435 0.00000 40 4XX 0.00018 0.00000 -0.00044 0.00000 0.00007 41 4YY 0.00268 0.00071 -0.00172 0.00000 0.00004 42 4ZZ -0.00045 -0.00080 0.00019 0.00000 0.00002 43 4XY -0.00482 -0.00338 0.00138 0.00000 0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00500 0.00000 46 6 N 1S 0.00585 -0.00126 -0.00571 0.00000 0.00033 47 2S -0.01312 0.00543 0.01317 0.00000 -0.00089 48 2PX -0.06065 0.03178 0.01607 0.00000 0.00265 49 2PY -0.01262 -0.01225 0.01738 0.00000 -0.00304 50 2PZ 0.00000 0.00000 0.00000 -0.06535 0.00000 51 3S -0.01029 -0.01053 0.02651 0.00000 -0.00156 52 3PX -0.02822 0.01761 0.00758 0.00000 0.00132 53 3PY -0.00414 -0.01500 0.01333 0.00000 -0.00156 54 3PZ 0.00000 0.00000 0.00000 -0.06435 0.00000 55 4XX 0.00018 0.00000 -0.00044 0.00000 0.00007 56 4YY 0.00268 -0.00071 -0.00172 0.00000 0.00004 57 4ZZ -0.00045 0.00080 0.00019 0.00000 0.00002 58 4XY 0.00482 -0.00338 -0.00138 0.00000 -0.00016 59 4XZ 0.00000 0.00000 0.00000 -0.00078 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00500 0.00000 61 7 B 1S -0.04313 -0.04016 0.02891 0.00000 -0.00209 62 2S 0.04674 0.06396 -0.03713 0.00000 0.00378 63 2PX -0.12994 -0.09784 0.04810 0.00000 0.00370 64 2PY 0.04490 0.04779 -0.02850 0.00000 0.00509 65 2PZ 0.00000 0.00000 0.00000 0.12033 0.00000 66 3S -0.01804 0.02537 -0.02806 0.00000 0.00407 67 3PX 0.00651 0.00509 0.00840 0.00000 0.00032 68 3PY -0.00651 0.03114 0.00052 0.00000 0.00111 69 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 70 4XX 0.01716 0.00105 -0.01140 0.00000 0.00054 71 4YY -0.00556 0.00000 0.00836 0.00000 -0.00047 72 4ZZ -0.00641 -0.00432 0.00223 0.00000 -0.00008 73 4XY -0.01934 -0.01180 0.00007 0.00000 0.00058 74 4XZ 0.00000 0.00000 0.00000 -0.01703 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.01135 0.00000 76 8 H 1S -0.03505 -0.02004 -0.01125 0.00000 0.00646 77 2S -0.04900 -0.05767 -0.01564 0.00000 0.00723 78 3PX -0.00055 -0.00091 0.00039 0.00000 -0.00021 79 3PY 0.00119 0.00018 -0.00044 0.00000 -0.00009 80 3PZ 0.00000 0.00000 0.00000 0.00212 0.00000 81 9 B 1S -0.04313 0.04016 0.02891 0.00000 -0.00209 82 2S 0.04674 -0.06396 -0.03713 0.00000 0.00378 83 2PX 0.12994 -0.09784 -0.04810 0.00000 -0.00370 84 2PY 0.04490 -0.04779 -0.02850 0.00000 0.00509 85 2PZ 0.00000 0.00000 0.00000 0.12033 0.00000 86 3S -0.01804 -0.02537 -0.02806 0.00000 0.00407 87 3PX -0.00651 0.00509 -0.00840 0.00000 -0.00032 88 3PY -0.00651 -0.03114 0.00052 0.00000 0.00111 89 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 90 4XX 0.01716 -0.00105 -0.01140 0.00000 0.00054 91 4YY -0.00556 0.00000 0.00836 0.00000 -0.00047 92 4ZZ -0.00641 0.00432 0.00223 0.00000 -0.00008 93 4XY 0.01934 -0.01180 -0.00007 0.00000 -0.00058 94 4XZ 0.00000 0.00000 0.00000 0.01703 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.01135 0.00000 96 10 H 1S -0.03505 0.02004 -0.01125 0.00000 0.00646 97 2S -0.04900 0.05767 -0.01564 0.00000 0.00723 98 3PX 0.00055 -0.00091 -0.00039 0.00000 0.00021 99 3PY 0.00119 -0.00018 -0.00044 0.00000 -0.00009 100 3PZ 0.00000 0.00000 0.00000 0.00212 0.00000 101 11 B 1S 0.00986 0.00000 -0.00321 0.00000 -0.00027 102 2S -0.04044 0.00000 0.01258 0.00000 0.00220 103 2PX 0.00000 -0.03755 0.00000 0.00000 0.00000 104 2PY -0.04355 0.00000 0.00864 0.00000 0.00251 105 2PZ 0.00000 0.00000 0.00000 -0.06692 0.00000 106 3S -0.01700 0.00000 0.00790 0.00000 0.00161 107 3PX 0.00000 0.00036 0.00000 0.00000 0.00000 108 3PY -0.00237 0.00000 0.00583 0.00000 -0.00051 109 3PZ 0.00000 0.00000 0.00000 -0.04124 0.00000 110 4XX -0.00069 0.00000 0.00018 0.00000 0.00020 111 4YY -0.00010 0.00000 0.00061 0.00000 -0.00027 112 4ZZ 0.00216 0.00000 -0.00084 0.00000 -0.00012 113 4XY 0.00000 -0.00339 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 -0.00098 0.00000 116 12 H 1S 0.00594 0.00000 0.00394 0.00000 -0.00105 117 2S 0.01252 0.00000 0.00811 0.00000 -0.00258 118 3PX 0.00000 -0.00051 0.00000 0.00000 0.00000 119 3PY -0.00023 0.00000 0.00034 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00140 0.00000 26 27 28 29 30 26 4YY 0.00092 27 4ZZ 0.00010 0.00060 28 4XY 0.00000 0.00000 0.00025 29 4XZ 0.00000 0.00000 0.00000 0.00011 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 5 N 1S -0.00185 0.00012 0.00132 0.00000 0.00000 32 2S 0.00374 -0.00015 -0.00257 0.00000 0.00000 33 2PX -0.00084 -0.00033 0.00006 0.00000 0.00000 34 2PY 0.00647 -0.00132 -0.00571 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00598 -0.00277 36 3S 0.00442 -0.00045 -0.00366 0.00000 0.00000 37 3PX -0.00020 -0.00023 0.00013 0.00000 0.00000 38 3PY 0.00325 -0.00079 -0.00243 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00472 -0.00183 40 4XX -0.00014 0.00002 0.00014 0.00000 0.00000 41 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00000 0.00007 0.00000 0.00000 43 4XY 0.00009 0.00006 0.00009 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00003 46 6 N 1S -0.00185 0.00012 -0.00132 0.00000 0.00000 47 2S 0.00374 -0.00015 0.00257 0.00000 0.00000 48 2PX 0.00084 0.00033 0.00006 0.00000 0.00000 49 2PY 0.00647 -0.00132 0.00571 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00598 -0.00277 51 3S 0.00442 -0.00045 0.00366 0.00000 0.00000 52 3PX 0.00020 0.00023 0.00013 0.00000 0.00000 53 3PY 0.00325 -0.00079 0.00243 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00472 -0.00183 55 4XX -0.00014 0.00002 -0.00014 0.00000 0.00000 56 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 57 4ZZ -0.00004 0.00000 -0.00007 0.00000 0.00000 58 4XY -0.00009 -0.00006 0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00004 60 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 61 7 B 1S 0.00175 0.00196 0.00129 0.00000 0.00000 62 2S -0.00323 -0.00153 -0.00322 0.00000 0.00000 63 2PX 0.00200 0.00210 0.00430 0.00000 0.00000 64 2PY -0.00782 -0.00048 0.00297 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00225 -0.00165 66 3S -0.00280 0.00057 -0.00106 0.00000 0.00000 67 3PX 0.00035 -0.00067 -0.00025 0.00000 0.00000 68 3PY -0.00062 0.00004 -0.00021 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00129 -0.00087 70 4XX -0.00129 -0.00024 0.00030 0.00000 0.00000 71 4YY 0.00107 -0.00012 -0.00042 0.00000 0.00000 72 4ZZ 0.00014 0.00019 0.00026 0.00000 0.00000 73 4XY 0.00007 0.00048 0.00033 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00014 75 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00008 76 8 H 1S -0.00396 0.00040 0.00222 0.00000 0.00000 77 2S -0.00483 0.00102 0.00390 0.00000 0.00000 78 3PX 0.00016 0.00004 -0.00002 0.00000 0.00000 79 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00003 81 9 B 1S 0.00175 0.00196 -0.00129 0.00000 0.00000 82 2S -0.00323 -0.00153 0.00322 0.00000 0.00000 83 2PX -0.00200 -0.00210 0.00430 0.00000 0.00000 84 2PY -0.00782 -0.00048 -0.00297 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00225 -0.00165 86 3S -0.00280 0.00057 0.00106 0.00000 0.00000 87 3PX -0.00035 0.00067 -0.00025 0.00000 0.00000 88 3PY -0.00062 0.00004 0.00021 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00129 -0.00087 90 4XX -0.00129 -0.00024 -0.00030 0.00000 0.00000 91 4YY 0.00107 -0.00012 0.00042 0.00000 0.00000 92 4ZZ 0.00014 0.00019 -0.00026 0.00000 0.00000 93 4XY -0.00007 -0.00048 0.00033 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00014 95 4YZ 0.00000 0.00000 0.00000 0.00025 0.00008 96 10 H 1S -0.00396 0.00040 -0.00222 0.00000 0.00000 97 2S -0.00483 0.00102 -0.00390 0.00000 0.00000 98 3PX -0.00016 -0.00004 -0.00002 0.00000 0.00000 99 3PY -0.00001 0.00000 0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00003 101 11 B 1S 0.00075 0.00018 0.00000 0.00000 0.00000 102 2S -0.00014 0.00098 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00218 0.00000 0.00000 104 2PY 0.00033 0.00002 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00159 106 3S -0.00058 0.00020 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00116 0.00000 0.00000 108 3PY 0.00126 -0.00049 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00083 110 4XX -0.00021 0.00006 0.00000 0.00000 0.00000 111 4YY 0.00048 -0.00009 0.00000 0.00000 0.00000 112 4ZZ -0.00005 -0.00004 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 116 12 H 1S 0.00071 0.00030 0.00000 0.00000 0.00000 117 2S 0.00245 -0.00014 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 119 3PY -0.00001 0.00003 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 31 32 33 34 35 31 5 N 1S 2.06025 32 2S -0.11557 0.38285 33 2PX 0.00930 -0.02043 0.50630 34 2PY -0.00537 0.01179 0.02750 0.53805 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.57230 36 3S -0.18116 0.39133 -0.02243 0.01295 0.00000 37 3PX 0.00387 -0.00897 0.21768 0.00575 0.00000 38 3PY -0.00223 0.00518 0.00575 0.22432 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 40 4XX -0.01459 -0.00521 0.00576 -0.00864 0.00000 41 4YY -0.01504 -0.00482 0.00012 0.00525 0.00000 42 4ZZ -0.01098 -0.01247 -0.00428 0.00247 0.00000 43 4XY -0.00045 0.00038 -0.01178 0.00326 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00255 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 46 6 N 1S -0.00316 0.00719 -0.01353 0.00187 0.00000 47 2S 0.00719 -0.01572 0.03250 0.00010 0.00000 48 2PX 0.01353 -0.03250 0.04783 0.00161 0.00000 49 2PY 0.00187 0.00010 -0.00161 0.00740 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05836 51 3S 0.00585 -0.01312 0.04125 -0.04621 0.00000 52 3PX 0.00558 -0.01412 0.02264 -0.02135 0.00000 53 3PY 0.00176 -0.00188 0.00697 0.02653 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06535 55 4XX -0.00229 0.00451 -0.00792 -0.00302 0.00000 56 4YY 0.00078 -0.00166 0.00321 0.00433 0.00000 57 4ZZ 0.00012 -0.00015 0.00098 0.00094 0.00000 58 4XY -0.00043 0.00103 -0.00118 -0.00176 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00539 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 61 7 B 1S 0.01774 -0.03362 -0.00284 -0.08853 0.00000 62 2S -0.02449 0.04709 0.00906 0.15768 0.00000 63 2PX 0.00358 -0.00766 0.02053 -0.00483 0.00000 64 2PY 0.06261 -0.13479 -0.01938 -0.31107 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 66 3S 0.00422 -0.01333 -0.01667 0.07606 0.00000 67 3PX 0.00003 -0.00141 0.05095 0.05268 0.00000 68 3PY -0.00261 0.00541 -0.00344 -0.04446 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09127 70 4XX 0.00587 -0.01257 -0.00331 -0.02170 0.00000 71 4YY -0.01101 0.02415 -0.00128 0.02689 0.00000 72 4ZZ 0.00299 -0.00618 -0.00059 -0.01069 0.00000 73 4XY -0.00181 0.00399 -0.02387 0.00266 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00047 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02657 76 8 H 1S 0.00876 -0.02134 -0.02396 -0.03560 0.00000 77 2S 0.01324 -0.02948 -0.07423 -0.09916 0.00000 78 3PX -0.00017 0.00056 -0.00145 0.00023 0.00000 79 3PY 0.00066 -0.00124 -0.00045 -0.00215 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 81 9 B 1S -0.00266 0.00633 -0.00633 0.00365 0.00000 82 2S 0.00622 -0.01021 0.00996 -0.00575 0.00000 83 2PX 0.00568 -0.01092 0.00635 -0.01690 0.00000 84 2PY -0.00328 0.00631 -0.01690 -0.01317 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07071 86 3S 0.00059 -0.00035 0.00940 -0.00543 0.00000 87 3PX 0.00137 -0.00367 0.01643 0.00188 0.00000 88 3PY -0.00079 0.00212 0.00188 0.01860 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04487 90 4XX 0.00009 -0.00037 -0.00087 -0.00178 0.00000 91 4YY -0.00010 0.00036 0.00145 0.00144 0.00000 92 4ZZ -0.00012 0.00010 -0.00064 0.00037 0.00000 93 4XY -0.00019 0.00073 -0.00031 -0.00134 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 96 10 H 1S 0.00003 0.00002 0.00058 -0.00034 0.00000 97 2S 0.00097 -0.00324 0.00912 -0.00527 0.00000 98 3PX 0.00008 -0.00012 0.00013 -0.00053 0.00000 99 3PY -0.00005 0.00007 -0.00053 -0.00048 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 101 11 B 1S 0.01774 -0.03362 0.07525 0.04672 0.00000 102 2S -0.02449 0.04709 -0.13203 -0.08668 0.00000 103 2PX -0.05243 0.11291 -0.21769 -0.15691 0.00000 104 2PY -0.03440 0.07403 -0.14236 -0.07285 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 106 3S 0.00422 -0.01333 -0.07421 -0.02359 0.00000 107 3PX 0.00228 -0.00539 -0.04193 -0.05706 0.00000 108 3PY 0.00128 -0.00148 -0.00095 0.04841 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.09127 110 4XX -0.00543 0.01198 -0.00298 -0.02033 0.00000 111 4YY 0.00030 -0.00040 -0.00381 0.02171 0.00000 112 4ZZ 0.00299 -0.00618 0.00896 0.00586 0.00000 113 4XY -0.00935 0.02035 -0.02765 -0.00335 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.02324 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.01288 116 12 H 1S 0.00876 -0.02134 0.01885 0.03855 0.00000 117 2S 0.01324 -0.02948 0.04876 0.11387 0.00000 118 3PX -0.00066 0.00136 -0.00188 -0.00070 0.00000 119 3PY -0.00019 0.00013 -0.00001 -0.00172 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 36 37 38 39 40 36 3S 0.41234 37 3PX -0.01047 0.09573 38 3PY 0.00605 0.00082 0.09667 39 3PZ 0.00000 0.00000 0.00000 0.32852 40 4XX -0.00471 0.00258 -0.00406 0.00000 0.00058 41 4YY -0.00520 -0.00008 0.00261 0.00000 -0.00003 42 4ZZ -0.01232 -0.00182 0.00105 0.00000 0.00016 43 4XY -0.00049 -0.00562 0.00154 0.00000 -0.00024 44 4XZ 0.00000 0.00000 0.00000 -0.00170 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 46 6 N 1S 0.00585 -0.00558 0.00176 0.00000 -0.00229 47 2S -0.01312 0.01412 -0.00188 0.00000 0.00451 48 2PX -0.04125 0.02264 -0.00697 0.00000 0.00792 49 2PY -0.04621 0.02135 0.02653 0.00000 -0.00302 50 2PZ 0.00000 0.00000 0.00000 -0.06535 0.00000 51 3S -0.01029 0.01769 -0.02237 0.00000 0.00567 52 3PX -0.01769 0.01118 -0.01129 0.00000 0.00364 53 3PY -0.02237 0.01129 0.01975 0.00000 -0.00144 54 3PZ 0.00000 0.00000 0.00000 -0.06435 0.00000 55 4XX 0.00567 -0.00364 -0.00144 0.00000 -0.00014 56 4YY -0.00281 0.00142 0.00191 0.00000 -0.00013 57 4ZZ -0.00045 0.00057 0.00060 0.00000 -0.00008 58 4XY 0.00116 -0.00072 -0.00113 0.00000 -0.00008 59 4XZ 0.00000 0.00000 0.00000 0.00394 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00318 0.00000 61 7 B 1S -0.04313 0.00496 -0.04924 0.00000 0.00176 62 2S 0.04674 -0.00017 0.07395 0.00000 -0.00389 63 2PX -0.02608 -0.00431 -0.00621 0.00000 0.00078 64 2PY -0.13498 -0.00590 -0.12202 0.00000 0.00608 65 2PZ 0.00000 0.00000 0.00000 0.12033 0.00000 66 3S -0.01804 -0.01161 0.03600 0.00000 -0.00188 67 3PX -0.00238 0.01878 0.02324 0.00000 -0.00022 68 3PY 0.00889 0.00050 -0.01318 0.00000 0.00031 69 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 70 4XX -0.01439 -0.00129 -0.00917 0.00000 0.00046 71 4YY 0.02598 -0.00082 0.01160 0.00000 -0.00070 72 4ZZ -0.00641 -0.00023 -0.00486 0.00000 0.00028 73 4XY 0.00169 -0.01121 0.00026 0.00000 -0.00026 74 4XZ 0.00000 0.00000 0.00000 0.00132 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.02042 0.00000 76 8 H 1S -0.03505 -0.01976 -0.01174 0.00000 0.00031 77 2S -0.04900 -0.04238 -0.04212 0.00000 0.00111 78 3PX 0.00076 -0.00031 -0.00017 0.00000 0.00000 79 3PY -0.00107 0.00004 -0.00104 0.00000 0.00006 80 3PZ 0.00000 0.00000 0.00000 0.00212 0.00000 81 9 B 1S 0.00986 -0.00278 0.00161 0.00000 0.00049 82 2S -0.04044 0.01090 -0.00629 0.00000 0.00045 83 2PX -0.03772 -0.00291 -0.02000 0.00000 0.00158 84 2PY 0.02178 -0.02000 -0.02601 0.00000 0.00098 85 2PZ 0.00000 0.00000 0.00000 -0.06692 0.00000 86 3S -0.01700 0.00684 -0.00395 0.00000 -0.00004 87 3PX -0.00205 0.00446 -0.00237 0.00000 0.00114 88 3PY 0.00119 -0.00237 0.00172 0.00000 0.00034 89 3PZ 0.00000 0.00000 0.00000 -0.04124 0.00000 90 4XX -0.00025 -0.00083 -0.00246 0.00000 0.00008 91 4YY -0.00054 0.00152 0.00206 0.00000 0.00010 92 4ZZ 0.00216 -0.00073 0.00042 0.00000 -0.00006 93 4XY -0.00030 -0.00104 -0.00136 0.00000 -0.00027 94 4XZ 0.00000 0.00000 0.00000 -0.00085 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00049 0.00000 96 10 H 1S 0.00594 0.00341 -0.00197 0.00000 0.00027 97 2S 0.01252 0.00702 -0.00405 0.00000 0.00120 98 3PX -0.00020 0.00013 -0.00037 0.00000 0.00000 99 3PY 0.00011 -0.00037 -0.00030 0.00000 0.00001 100 3PZ 0.00000 0.00000 0.00000 -0.00140 0.00000 101 11 B 1S -0.04313 0.04512 0.02032 0.00000 -0.00018 102 2S 0.04674 -0.06413 -0.03683 0.00000 0.00094 103 2PX 0.10386 -0.08735 -0.05385 0.00000 -0.00550 104 2PY 0.09008 -0.05415 -0.03898 0.00000 0.00410 105 2PZ 0.00000 0.00000 0.00000 0.12033 0.00000 106 3S -0.01804 -0.03699 -0.00794 0.00000 -0.00029 107 3PX -0.00889 -0.01546 -0.01927 0.00000 -0.00030 108 3PY -0.00238 0.00346 0.02107 0.00000 -0.00044 109 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 110 4XX 0.01462 -0.00164 -0.00957 0.00000 0.00052 111 4YY -0.00302 -0.00151 0.01018 0.00000 -0.00058 112 4ZZ -0.00641 0.00409 0.00263 0.00000 -0.00011 113 4XY 0.02103 -0.01180 -0.00061 0.00000 -0.00101 114 4XZ 0.00000 0.00000 0.00000 0.01835 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00907 0.00000 116 12 H 1S -0.03505 0.00028 0.02298 0.00000 -0.00302 117 2S -0.04900 0.01529 0.05776 0.00000 -0.00474 118 3PX 0.00131 -0.00080 -0.00024 0.00000 -0.00006 119 3PY -0.00012 -0.00045 -0.00055 0.00000 -0.00006 120 3PZ 0.00000 0.00000 0.00000 0.00212 0.00000 41 42 43 44 45 41 4YY 0.00049 42 4ZZ 0.00030 0.00060 43 4XY 0.00015 0.00013 0.00065 44 4XZ 0.00000 0.00000 0.00000 0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00003 0.00010 46 6 N 1S 0.00078 0.00012 0.00043 0.00000 0.00000 47 2S -0.00166 -0.00015 -0.00103 0.00000 0.00000 48 2PX -0.00321 -0.00098 -0.00118 0.00000 0.00000 49 2PY 0.00433 0.00094 0.00176 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00539 -0.00380 51 3S -0.00281 -0.00045 -0.00116 0.00000 0.00000 52 3PX -0.00142 -0.00057 -0.00072 0.00000 0.00000 53 3PY 0.00191 0.00060 0.00113 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00394 -0.00318 55 4XX -0.00013 -0.00008 0.00008 0.00000 0.00000 56 4YY 0.00025 0.00005 0.00004 0.00000 0.00000 57 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 58 4XY -0.00004 0.00000 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 7 B 1S -0.00210 0.00196 -0.00128 0.00000 0.00000 62 2S 0.00445 -0.00153 0.00189 0.00000 0.00000 63 2PX -0.00029 0.00063 0.00837 0.00000 0.00000 64 2PY 0.00022 0.00206 -0.00137 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00031 0.00278 66 3S 0.00314 0.00057 0.00290 0.00000 0.00000 67 3PX 0.00098 -0.00030 0.00059 0.00000 0.00000 68 3PY 0.00003 -0.00060 -0.00050 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00011 0.00155 70 4XX 0.00030 0.00021 -0.00015 0.00000 0.00000 71 4YY -0.00021 -0.00057 0.00024 0.00000 0.00000 72 4ZZ -0.00022 0.00019 0.00002 0.00000 0.00000 73 4XY -0.00009 0.00018 0.00123 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 0.00007 76 8 H 1S 0.00219 0.00040 0.00631 0.00000 0.00000 77 2S 0.00129 0.00102 0.00798 0.00000 0.00000 78 3PX -0.00011 0.00002 -0.00014 0.00000 0.00000 79 3PY -0.00006 0.00004 -0.00014 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 81 9 B 1S -0.00001 0.00018 -0.00051 0.00000 0.00000 82 2S 0.00161 0.00098 0.00117 0.00000 0.00000 83 2PX 0.00088 0.00002 0.00149 0.00000 0.00000 84 2PY -0.00240 -0.00001 0.00040 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00137 0.00079 86 3S 0.00106 0.00020 0.00110 0.00000 0.00000 87 3PX -0.00049 -0.00042 -0.00048 0.00000 0.00000 88 3PY -0.00072 0.00024 0.00094 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00072 0.00042 90 4XX 0.00007 -0.00005 -0.00030 0.00000 0.00000 91 4YY -0.00006 0.00002 0.00014 0.00000 0.00000 92 4ZZ -0.00010 -0.00004 -0.00004 0.00000 0.00000 93 4XY 0.00017 0.00007 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 -0.00061 0.00030 -0.00088 0.00000 0.00000 97 2S -0.00132 -0.00014 -0.00251 0.00000 0.00000 98 3PX 0.00000 0.00003 0.00001 0.00000 0.00000 99 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 101 11 B 1S -0.00016 0.00196 -0.00257 0.00000 0.00000 102 2S -0.00039 -0.00153 0.00512 0.00000 0.00000 103 2PX 0.00029 -0.00147 0.00496 0.00000 0.00000 104 2PY -0.00767 -0.00157 -0.00136 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00256 -0.00112 106 3S 0.00155 0.00057 0.00396 0.00000 0.00000 107 3PX 0.00037 0.00037 0.00079 0.00000 0.00000 108 3PY -0.00038 0.00056 -0.00058 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00140 -0.00068 110 4XX -0.00075 -0.00051 -0.00029 0.00000 0.00000 111 4YY 0.00065 0.00015 0.00050 0.00000 0.00000 112 4ZZ 0.00017 0.00019 -0.00024 0.00000 0.00000 113 4XY 0.00000 -0.00030 0.00061 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00010 0.00019 115 4YZ 0.00000 0.00000 0.00000 -0.00020 -0.00002 116 12 H 1S 0.00551 0.00040 0.00410 0.00000 0.00000 117 2S 0.00714 0.00102 0.00408 0.00000 0.00000 118 3PX 0.00000 -0.00002 0.00005 0.00000 0.00000 119 3PY 0.00015 -0.00003 0.00017 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00002 46 47 48 49 50 46 6 N 1S 2.06025 47 2S -0.11557 0.38285 48 2PX -0.00930 0.02043 0.50630 49 2PY -0.00537 0.01179 -0.02750 0.53805 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.57230 51 3S -0.18116 0.39133 0.02243 0.01295 0.00000 52 3PX -0.00387 0.00897 0.21768 -0.00575 0.00000 53 3PY -0.00223 0.00518 -0.00575 0.22432 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 55 4XX -0.01459 -0.00521 -0.00576 -0.00864 0.00000 56 4YY -0.01504 -0.00482 -0.00012 0.00525 0.00000 57 4ZZ -0.01098 -0.01247 0.00428 0.00247 0.00000 58 4XY 0.00045 -0.00038 -0.01178 -0.00326 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00255 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 61 7 B 1S -0.00266 0.00633 0.00633 0.00365 0.00000 62 2S 0.00622 -0.01021 -0.00996 -0.00575 0.00000 63 2PX -0.00568 0.01092 0.00635 0.01690 0.00000 64 2PY -0.00328 0.00631 0.01690 -0.01317 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07071 66 3S 0.00059 -0.00035 -0.00940 -0.00543 0.00000 67 3PX -0.00137 0.00367 0.01643 -0.00188 0.00000 68 3PY -0.00079 0.00212 -0.00188 0.01860 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04487 70 4XX 0.00009 -0.00037 0.00087 -0.00178 0.00000 71 4YY -0.00010 0.00036 -0.00145 0.00144 0.00000 72 4ZZ -0.00012 0.00010 0.00064 0.00037 0.00000 73 4XY 0.00019 -0.00073 -0.00031 0.00134 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 76 8 H 1S 0.00003 0.00002 -0.00058 -0.00034 0.00000 77 2S 0.00097 -0.00324 -0.00912 -0.00527 0.00000 78 3PX -0.00008 0.00012 0.00013 0.00053 0.00000 79 3PY -0.00005 0.00007 0.00053 -0.00048 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 9 B 1S 0.01774 -0.03362 0.00284 -0.08853 0.00000 82 2S -0.02449 0.04709 -0.00906 0.15768 0.00000 83 2PX -0.00358 0.00766 0.02053 0.00483 0.00000 84 2PY 0.06261 -0.13479 0.01938 -0.31107 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 86 3S 0.00422 -0.01333 0.01667 0.07606 0.00000 87 3PX -0.00003 0.00141 0.05095 -0.05268 0.00000 88 3PY -0.00261 0.00541 0.00344 -0.04446 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.09127 90 4XX 0.00587 -0.01257 0.00331 -0.02170 0.00000 91 4YY -0.01101 0.02415 0.00128 0.02689 0.00000 92 4ZZ 0.00299 -0.00618 0.00059 -0.01069 0.00000 93 4XY 0.00181 -0.00399 -0.02387 -0.00266 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00047 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02657 96 10 H 1S 0.00876 -0.02134 0.02396 -0.03560 0.00000 97 2S 0.01324 -0.02948 0.07423 -0.09916 0.00000 98 3PX 0.00017 -0.00056 -0.00145 -0.00023 0.00000 99 3PY 0.00066 -0.00124 0.00045 -0.00215 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 101 11 B 1S 0.01774 -0.03362 -0.07525 0.04672 0.00000 102 2S -0.02449 0.04709 0.13203 -0.08668 0.00000 103 2PX 0.05243 -0.11291 -0.21769 0.15691 0.00000 104 2PY -0.03440 0.07403 0.14236 -0.07285 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 106 3S 0.00422 -0.01333 0.07421 -0.02359 0.00000 107 3PX -0.00228 0.00539 -0.04193 0.05706 0.00000 108 3PY 0.00128 -0.00148 0.00095 0.04841 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.09127 110 4XX -0.00543 0.01198 0.00298 -0.02033 0.00000 111 4YY 0.00030 -0.00040 0.00381 0.02171 0.00000 112 4ZZ 0.00299 -0.00618 -0.00896 0.00586 0.00000 113 4XY 0.00935 -0.02035 -0.02765 0.00335 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02324 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.01288 116 12 H 1S 0.00876 -0.02134 -0.01885 0.03855 0.00000 117 2S 0.01324 -0.02948 -0.04876 0.11387 0.00000 118 3PX 0.00066 -0.00136 -0.00188 0.00070 0.00000 119 3PY -0.00019 0.00013 0.00001 -0.00172 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00291 51 52 53 54 55 51 3S 0.41234 52 3PX 0.01047 0.09573 53 3PY 0.00605 -0.00082 0.09667 54 3PZ 0.00000 0.00000 0.00000 0.32852 55 4XX -0.00471 -0.00258 -0.00406 0.00000 0.00058 56 4YY -0.00520 0.00008 0.00261 0.00000 -0.00003 57 4ZZ -0.01232 0.00182 0.00105 0.00000 0.00016 58 4XY 0.00049 -0.00562 -0.00154 0.00000 0.00024 59 4XZ 0.00000 0.00000 0.00000 0.00170 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 61 7 B 1S 0.00986 0.00278 0.00161 0.00000 0.00049 62 2S -0.04044 -0.01090 -0.00629 0.00000 0.00045 63 2PX 0.03772 -0.00291 0.02000 0.00000 -0.00158 64 2PY 0.02178 0.02000 -0.02601 0.00000 0.00098 65 2PZ 0.00000 0.00000 0.00000 -0.06692 0.00000 66 3S -0.01700 -0.00684 -0.00395 0.00000 -0.00004 67 3PX 0.00205 0.00446 0.00237 0.00000 -0.00114 68 3PY 0.00119 0.00237 0.00172 0.00000 0.00034 69 3PZ 0.00000 0.00000 0.00000 -0.04124 0.00000 70 4XX -0.00025 0.00083 -0.00246 0.00000 0.00008 71 4YY -0.00054 -0.00152 0.00206 0.00000 0.00010 72 4ZZ 0.00216 0.00073 0.00042 0.00000 -0.00006 73 4XY 0.00030 -0.00104 0.00136 0.00000 0.00027 74 4XZ 0.00000 0.00000 0.00000 0.00085 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00049 0.00000 76 8 H 1S 0.00594 -0.00341 -0.00197 0.00000 0.00027 77 2S 0.01252 -0.00702 -0.00405 0.00000 0.00120 78 3PX 0.00020 0.00013 0.00037 0.00000 0.00000 79 3PY 0.00011 0.00037 -0.00030 0.00000 0.00001 80 3PZ 0.00000 0.00000 0.00000 -0.00140 0.00000 81 9 B 1S -0.04313 -0.00496 -0.04924 0.00000 0.00176 82 2S 0.04674 0.00017 0.07395 0.00000 -0.00389 83 2PX 0.02608 -0.00431 0.00621 0.00000 -0.00078 84 2PY -0.13498 0.00590 -0.12202 0.00000 0.00608 85 2PZ 0.00000 0.00000 0.00000 0.12033 0.00000 86 3S -0.01804 0.01161 0.03600 0.00000 -0.00188 87 3PX 0.00238 0.01878 -0.02324 0.00000 0.00022 88 3PY 0.00889 -0.00050 -0.01318 0.00000 0.00031 89 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 90 4XX -0.01439 0.00129 -0.00917 0.00000 0.00046 91 4YY 0.02598 0.00082 0.01160 0.00000 -0.00070 92 4ZZ -0.00641 0.00023 -0.00486 0.00000 0.00028 93 4XY -0.00169 -0.01121 -0.00026 0.00000 0.00026 94 4XZ 0.00000 0.00000 0.00000 -0.00132 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.02042 0.00000 96 10 H 1S -0.03505 0.01976 -0.01174 0.00000 0.00031 97 2S -0.04900 0.04238 -0.04212 0.00000 0.00111 98 3PX -0.00076 -0.00031 0.00017 0.00000 0.00000 99 3PY -0.00107 -0.00004 -0.00104 0.00000 0.00006 100 3PZ 0.00000 0.00000 0.00000 0.00212 0.00000 101 11 B 1S -0.04313 -0.04512 0.02032 0.00000 -0.00018 102 2S 0.04674 0.06413 -0.03683 0.00000 0.00094 103 2PX -0.10386 -0.08735 0.05385 0.00000 0.00550 104 2PY 0.09008 0.05415 -0.03898 0.00000 0.00410 105 2PZ 0.00000 0.00000 0.00000 0.12033 0.00000 106 3S -0.01804 0.03699 -0.00794 0.00000 -0.00029 107 3PX 0.00889 -0.01546 0.01927 0.00000 0.00030 108 3PY -0.00238 -0.00346 0.02107 0.00000 -0.00044 109 3PZ 0.00000 0.00000 0.00000 0.06621 0.00000 110 4XX 0.01462 0.00164 -0.00957 0.00000 0.00052 111 4YY -0.00302 0.00151 0.01018 0.00000 -0.00058 112 4ZZ -0.00641 -0.00409 0.00263 0.00000 -0.00011 113 4XY -0.02103 -0.01180 0.00061 0.00000 0.00101 114 4XZ 0.00000 0.00000 0.00000 -0.01835 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00907 0.00000 116 12 H 1S -0.03505 -0.00028 0.02298 0.00000 -0.00302 117 2S -0.04900 -0.01529 0.05776 0.00000 -0.00474 118 3PX -0.00131 -0.00080 0.00024 0.00000 0.00006 119 3PY -0.00012 0.00045 -0.00055 0.00000 -0.00006 120 3PZ 0.00000 0.00000 0.00000 0.00212 0.00000 56 57 58 59 60 56 4YY 0.00049 57 4ZZ 0.00030 0.00060 58 4XY -0.00015 -0.00013 0.00065 59 4XZ 0.00000 0.00000 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00010 61 7 B 1S -0.00001 0.00018 0.00051 0.00000 0.00000 62 2S 0.00161 0.00098 -0.00117 0.00000 0.00000 63 2PX -0.00088 -0.00002 0.00149 0.00000 0.00000 64 2PY -0.00240 -0.00001 -0.00040 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00137 0.00079 66 3S 0.00106 0.00020 -0.00110 0.00000 0.00000 67 3PX 0.00049 0.00042 -0.00048 0.00000 0.00000 68 3PY -0.00072 0.00024 -0.00094 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00072 0.00042 70 4XX 0.00007 -0.00005 0.00030 0.00000 0.00000 71 4YY -0.00006 0.00002 -0.00014 0.00000 0.00000 72 4ZZ -0.00010 -0.00004 0.00004 0.00000 0.00000 73 4XY -0.00017 -0.00007 0.00024 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 75 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00029 76 8 H 1S -0.00061 0.00030 0.00088 0.00000 0.00000 77 2S -0.00132 -0.00014 0.00251 0.00000 0.00000 78 3PX 0.00000 -0.00003 0.00001 0.00000 0.00000 79 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 81 9 B 1S -0.00210 0.00196 0.00128 0.00000 0.00000 82 2S 0.00445 -0.00153 -0.00189 0.00000 0.00000 83 2PX 0.00029 -0.00063 0.00837 0.00000 0.00000 84 2PY 0.00022 0.00206 0.00137 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00031 0.00278 86 3S 0.00314 0.00057 -0.00290 0.00000 0.00000 87 3PX -0.00098 0.00030 0.00059 0.00000 0.00000 88 3PY 0.00003 -0.00060 0.00050 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00011 0.00155 90 4XX 0.00030 0.00021 0.00015 0.00000 0.00000 91 4YY -0.00021 -0.00057 -0.00024 0.00000 0.00000 92 4ZZ -0.00022 0.00019 -0.00002 0.00000 0.00000 93 4XY 0.00009 -0.00018 0.00123 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00001 0.00025 95 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00007 96 10 H 1S 0.00219 0.00040 -0.00631 0.00000 0.00000 97 2S 0.00129 0.00102 -0.00798 0.00000 0.00000 98 3PX 0.00011 -0.00002 -0.00014 0.00000 0.00000 99 3PY -0.00006 0.00004 0.00014 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 101 11 B 1S -0.00016 0.00196 0.00257 0.00000 0.00000 102 2S -0.00039 -0.00153 -0.00512 0.00000 0.00000 103 2PX -0.00029 0.00147 0.00496 0.00000 0.00000 104 2PY -0.00767 -0.00157 0.00136 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00256 -0.00112 106 3S 0.00155 0.00057 -0.00396 0.00000 0.00000 107 3PX -0.00037 -0.00037 0.00079 0.00000 0.00000 108 3PY -0.00038 0.00056 0.00058 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00140 -0.00068 110 4XX -0.00075 -0.00051 0.00029 0.00000 0.00000 111 4YY 0.00065 0.00015 -0.00050 0.00000 0.00000 112 4ZZ 0.00017 0.00019 0.00024 0.00000 0.00000 113 4XY 0.00000 0.00030 0.00061 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00010 -0.00019 115 4YZ 0.00000 0.00000 0.00000 0.00020 -0.00002 116 12 H 1S 0.00551 0.00040 -0.00410 0.00000 0.00000 117 2S 0.00714 0.00102 -0.00408 0.00000 0.00000 118 3PX 0.00000 0.00002 0.00005 0.00000 0.00000 119 3PY 0.00015 -0.00003 -0.00017 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00002 61 62 63 64 65 61 7 B 1S 2.04689 62 2S -0.01023 0.20676 63 2PX -0.01004 0.00129 0.31587 64 2PY -0.00580 0.00075 0.00943 0.30499 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10985 66 3S -0.08815 0.10873 0.04044 0.02335 0.00000 67 3PX -0.02849 0.04362 0.04568 -0.00807 0.00000 68 3PY -0.01645 0.02518 -0.00807 0.05500 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06057 70 4XX -0.02057 0.00329 -0.00606 0.02369 0.00000 71 4YY -0.02053 0.00477 0.00273 -0.02562 0.00000 72 4ZZ -0.01325 -0.01271 0.00463 0.00267 0.00000 73 4XY -0.00004 -0.00147 0.02261 -0.00507 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00707 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00408 76 8 H 1S -0.07006 0.10318 0.19275 0.11128 0.00000 77 2S -0.04155 0.06306 0.23001 0.13280 0.00000 78 3PX 0.00326 -0.00547 -0.00528 -0.00445 0.00000 79 3PY 0.00189 -0.00316 -0.00445 -0.00015 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 81 9 B 1S -0.00306 0.00814 -0.01487 0.00635 0.00000 82 2S 0.00814 -0.01727 0.03279 -0.01462 0.00000 83 2PX 0.01487 -0.03279 0.04698 -0.02783 0.00000 84 2PY 0.00635 -0.01462 0.02783 -0.00729 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.02061 86 3S 0.00065 0.00246 0.02741 -0.00075 0.00000 87 3PX 0.00374 0.00577 0.00038 0.00258 0.00000 88 3PY 0.00080 -0.01235 0.04170 -0.02515 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00935 90 4XX -0.00142 0.00436 -0.01215 0.00275 0.00000 91 4YY 0.00165 -0.00308 0.00692 -0.00189 0.00000 92 4ZZ -0.00038 0.00112 -0.00103 0.00122 0.00000 93 4XY 0.00201 -0.00476 0.00709 -0.00445 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 96 10 H 1S -0.00667 0.01333 -0.02189 0.01549 0.00000 97 2S -0.00991 0.02983 -0.06268 0.03644 0.00000 98 3PX 0.00008 -0.00028 0.00065 0.00028 0.00000 99 3PY 0.00012 0.00005 -0.00036 0.00020 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 101 11 B 1S -0.00306 0.00814 -0.00193 -0.01605 0.00000 102 2S 0.00814 -0.01727 0.00374 0.03571 0.00000 103 2PX 0.01293 -0.02906 0.00628 0.05132 0.00000 104 2PY 0.00970 -0.02109 -0.00433 0.03341 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.02061 106 3S 0.00065 0.00246 0.01306 0.02412 0.00000 107 3PX 0.00257 -0.00782 0.00041 0.04168 0.00000 108 3PY 0.00284 0.01117 0.00257 -0.02518 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00935 110 4XX 0.00239 -0.00479 0.00021 0.00850 0.00000 111 4YY -0.00216 0.00608 -0.00208 -0.01346 0.00000 112 4ZZ -0.00038 0.00112 0.00055 -0.00150 0.00000 113 4XY -0.00053 0.00134 -0.00292 -0.00523 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00874 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00338 116 12 H 1S -0.00667 0.01333 0.00247 -0.02670 0.00000 117 2S -0.00991 0.02983 0.00021 -0.07251 0.00000 118 3PX 0.00015 -0.00010 0.00028 -0.00015 0.00000 119 3PY 0.00001 -0.00027 0.00049 0.00057 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 67 68 69 70 66 3S 0.07626 67 3PX 0.02569 0.02303 68 3PY 0.01483 0.00212 0.02057 69 3PZ 0.00000 0.00000 0.00000 0.03346 70 4XX 0.00383 -0.00133 0.00251 0.00000 0.00350 71 4YY 0.00022 0.00245 -0.00186 0.00000 -0.00263 72 4ZZ -0.00487 -0.00195 -0.00113 0.00000 0.00000 73 4XY 0.00361 0.00001 -0.00218 0.00000 -0.00046 74 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 76 8 H 1S 0.08998 0.04217 0.02435 0.00000 0.00850 77 2S 0.07586 0.03128 0.01806 0.00000 0.01106 78 3PX -0.00381 -0.00195 -0.00133 0.00000 -0.00033 79 3PY -0.00220 -0.00133 -0.00041 0.00000 0.00007 80 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 81 9 B 1S 0.00065 -0.00374 0.00080 0.00000 -0.00142 82 2S 0.00246 -0.00577 -0.01235 0.00000 0.00436 83 2PX -0.02741 0.00038 -0.04170 0.00000 0.01215 84 2PY -0.00075 -0.00258 -0.02515 0.00000 0.00275 85 2PZ 0.00000 0.00000 0.00000 0.00935 0.00000 86 3S 0.01416 -0.00069 -0.00130 0.00000 0.00150 87 3PX 0.00069 0.00398 -0.00327 0.00000 0.00151 88 3PY -0.00130 0.00327 -0.01213 0.00000 -0.00165 89 3PZ 0.00000 0.00000 0.00000 0.00407 0.00000 90 4XX 0.00150 -0.00151 -0.00165 0.00000 0.00174 91 4YY -0.00175 0.00115 0.00139 0.00000 -0.00101 92 4ZZ 0.00050 0.00041 0.00111 0.00000 -0.00045 93 4XY -0.00362 -0.00005 -0.00418 0.00000 0.00055 94 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00350 0.00000 96 10 H 1S 0.02016 -0.00484 0.01240 0.00000 -0.00235 97 2S 0.02592 -0.00534 0.02155 0.00000 -0.00175 98 3PX 0.00038 -0.00017 0.00003 0.00000 -0.00003 99 3PY -0.00031 -0.00002 -0.00029 0.00000 0.00016 100 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 101 11 B 1S 0.00065 -0.00117 -0.00364 0.00000 -0.00062 102 2S 0.00246 -0.01358 0.00118 0.00000 0.00235 103 2PX -0.01436 -0.03794 0.01954 0.00000 0.00384 104 2PY -0.02337 -0.01957 0.01317 0.00000 0.00144 105 2PZ 0.00000 0.00000 0.00000 0.00935 0.00000 106 3S 0.01416 -0.00147 0.00005 0.00000 0.00178 107 3PX -0.00078 -0.00810 0.01025 0.00000 0.00300 108 3PY 0.00125 0.00370 -0.00005 0.00000 -0.00234 109 3PZ 0.00000 0.00000 0.00000 0.00407 0.00000 110 4XX -0.00365 -0.00194 0.00164 0.00000 0.00041 111 4YY 0.00340 0.00154 -0.00182 0.00000 -0.00072 112 4ZZ 0.00050 0.00116 -0.00019 0.00000 -0.00011 113 4XY -0.00018 -0.00380 0.00063 0.00000 -0.00040 114 4XZ 0.00000 0.00000 0.00000 0.00502 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 116 12 H 1S 0.02016 0.00832 -0.01040 0.00000 -0.00130 117 2S 0.02592 0.01600 -0.01540 0.00000 -0.00466 118 3PX -0.00008 -0.00025 0.00003 0.00000 0.00000 119 3PY 0.00048 0.00008 -0.00021 0.00000 0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 71 72 73 74 75 71 4YY 0.00350 72 4ZZ -0.00041 0.00100 73 4XY 0.00047 0.00041 0.00347 74 4XZ 0.00000 0.00000 0.00000 0.00093 75 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00145 76 8 H 1S -0.00505 -0.00228 0.01354 0.00000 0.00000 77 2S -0.00866 0.00059 0.01973 0.00000 0.00000 78 3PX 0.00014 0.00021 -0.00017 0.00000 0.00000 79 3PY -0.00018 0.00012 -0.00027 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 81 9 B 1S 0.00165 -0.00038 -0.00201 0.00000 0.00000 82 2S -0.00308 0.00112 0.00476 0.00000 0.00000 83 2PX -0.00692 0.00103 0.00709 0.00000 0.00000 84 2PY -0.00189 0.00122 0.00445 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00729 0.00588 86 3S -0.00175 0.00050 0.00362 0.00000 0.00000 87 3PX -0.00115 -0.00041 -0.00005 0.00000 0.00000 88 3PY 0.00139 0.00111 0.00418 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00397 0.00350 90 4XX -0.00101 -0.00045 -0.00055 0.00000 0.00000 91 4YY 0.00072 0.00020 0.00018 0.00000 0.00000 92 4ZZ 0.00020 -0.00002 -0.00021 0.00000 0.00000 93 4XY -0.00018 0.00021 0.00048 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00092 0.00043 95 4YZ 0.00000 0.00000 0.00000 -0.00043 0.00034 96 10 H 1S 0.00071 -0.00027 -0.00166 0.00000 0.00000 97 2S -0.00002 -0.00147 -0.00561 0.00000 0.00000 98 3PX -0.00001 0.00004 0.00004 0.00000 0.00000 99 3PY -0.00009 -0.00002 0.00002 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00012 101 11 B 1S 0.00086 -0.00038 -0.00254 0.00000 0.00000 102 2S -0.00107 0.00112 0.00610 0.00000 0.00000 103 2PX -0.00049 0.00157 0.01047 0.00000 0.00000 104 2PY 0.00267 0.00028 0.00905 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00145 -0.00926 106 3S -0.00202 0.00050 0.00343 0.00000 0.00000 107 3PX -0.00304 0.00075 0.00114 0.00000 0.00000 108 3PY 0.00277 -0.00091 0.00084 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00104 -0.00519 110 4XX -0.00016 0.00020 0.00015 0.00000 0.00000 111 4YY 0.00092 -0.00044 0.00018 0.00000 0.00000 112 4ZZ -0.00013 -0.00002 -0.00043 0.00000 0.00000 113 4XY 0.00109 -0.00022 0.00124 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00098 115 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00061 116 12 H 1S -0.00034 -0.00027 -0.00236 0.00000 0.00000 117 2S 0.00289 -0.00147 -0.00367 0.00000 0.00000 118 3PX 0.00005 0.00000 0.00012 0.00000 0.00000 119 3PY -0.00009 0.00004 -0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00017 76 77 78 79 80 76 8 H 1S 0.21113 77 2S 0.22749 0.26878 78 3PX -0.00736 -0.00703 0.00030 79 3PY -0.00425 -0.00406 0.00016 0.00012 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 9 B 1S -0.00667 -0.00991 -0.00008 0.00012 0.00000 82 2S 0.01333 0.02983 0.00028 0.00005 0.00000 83 2PX 0.02189 0.06268 0.00065 0.00036 0.00000 84 2PY 0.01549 0.03644 -0.00028 0.00020 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 3S 0.02016 0.02592 -0.00038 -0.00031 0.00000 87 3PX 0.00484 0.00534 -0.00017 0.00002 0.00000 88 3PY 0.01240 0.02155 -0.00003 -0.00029 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 90 4XX -0.00235 -0.00175 0.00003 0.00016 0.00000 91 4YY 0.00071 -0.00002 0.00001 -0.00009 0.00000 92 4ZZ -0.00027 -0.00147 -0.00004 -0.00002 0.00000 93 4XY 0.00166 0.00561 0.00004 -0.00002 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 96 10 H 1S -0.00566 -0.01764 -0.00031 0.00010 0.00000 97 2S -0.01764 -0.04105 -0.00041 0.00043 0.00000 98 3PX 0.00031 0.00041 -0.00001 0.00000 0.00000 99 3PY 0.00010 0.00043 0.00000 0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.00667 -0.00991 0.00007 -0.00013 0.00000 102 2S 0.01333 0.02983 0.00019 0.00022 0.00000 103 2PX 0.02436 0.06290 0.00035 -0.00011 0.00000 104 2PY 0.01121 0.03607 0.00053 0.00050 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 106 3S 0.02016 0.02592 -0.00045 -0.00018 0.00000 107 3PX 0.01316 0.02134 -0.00026 0.00002 0.00000 108 3PY -0.00200 -0.00615 0.00007 -0.00019 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 110 4XX 0.00119 0.00376 -0.00001 0.00006 0.00000 111 4YY -0.00283 -0.00552 0.00009 -0.00006 0.00000 112 4ZZ -0.00027 -0.00147 -0.00004 -0.00002 0.00000 113 4XY -0.00070 0.00194 0.00012 -0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S -0.00566 -0.01764 -0.00007 -0.00032 0.00000 117 2S -0.01764 -0.04105 0.00016 -0.00057 0.00000 118 3PX 0.00024 0.00057 0.00000 -0.00001 0.00000 119 3PY 0.00022 0.00014 -0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 B 1S 2.04689 82 2S -0.01023 0.20676 83 2PX 0.01004 -0.00129 0.31587 84 2PY -0.00580 0.00075 -0.00943 0.30499 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.10985 86 3S -0.08815 0.10873 -0.04044 0.02335 0.00000 87 3PX 0.02849 -0.04362 0.04568 0.00807 0.00000 88 3PY -0.01645 0.02518 0.00807 0.05500 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.06057 90 4XX -0.02057 0.00329 0.00606 0.02369 0.00000 91 4YY -0.02053 0.00477 -0.00273 -0.02562 0.00000 92 4ZZ -0.01325 -0.01271 -0.00463 0.00267 0.00000 93 4XY 0.00004 0.00147 0.02261 0.00507 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00707 95 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00408 96 10 H 1S -0.07006 0.10318 -0.19275 0.11128 0.00000 97 2S -0.04155 0.06306 -0.23001 0.13280 0.00000 98 3PX -0.00326 0.00547 -0.00528 0.00445 0.00000 99 3PY 0.00189 -0.00316 0.00445 -0.00015 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 101 11 B 1S -0.00306 0.00814 0.00193 -0.01605 0.00000 102 2S 0.00814 -0.01727 -0.00374 0.03571 0.00000 103 2PX -0.01293 0.02906 0.00628 -0.05132 0.00000 104 2PY 0.00970 -0.02109 0.00433 0.03341 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.02061 106 3S 0.00065 0.00246 -0.01306 0.02412 0.00000 107 3PX -0.00257 0.00782 0.00041 -0.04168 0.00000 108 3PY 0.00284 0.01117 -0.00257 -0.02518 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00935 110 4XX 0.00239 -0.00479 -0.00021 0.00850 0.00000 111 4YY -0.00216 0.00608 0.00208 -0.01346 0.00000 112 4ZZ -0.00038 0.00112 -0.00055 -0.00150 0.00000 113 4XY 0.00053 -0.00134 -0.00292 0.00523 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00874 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00338 116 12 H 1S -0.00667 0.01333 -0.00247 -0.02670 0.00000 117 2S -0.00991 0.02983 -0.00021 -0.07251 0.00000 118 3PX -0.00015 0.00010 0.00028 0.00015 0.00000 119 3PY 0.00001 -0.00027 -0.00049 0.00057 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 86 87 88 89 90 86 3S 0.07626 87 3PX -0.02569 0.02303 88 3PY 0.01483 -0.00212 0.02057 89 3PZ 0.00000 0.00000 0.00000 0.03346 90 4XX 0.00383 0.00133 0.00251 0.00000 0.00350 91 4YY 0.00022 -0.00245 -0.00186 0.00000 -0.00263 92 4ZZ -0.00487 0.00195 -0.00113 0.00000 0.00000 93 4XY -0.00361 0.00001 0.00218 0.00000 0.00046 94 4XZ 0.00000 0.00000 0.00000 0.00385 0.00000 95 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 96 10 H 1S 0.08998 -0.04217 0.02435 0.00000 0.00850 97 2S 0.07586 -0.03128 0.01806 0.00000 0.01106 98 3PX 0.00381 -0.00195 0.00133 0.00000 0.00033 99 3PY -0.00220 0.00133 -0.00041 0.00000 0.00007 100 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 101 11 B 1S 0.00065 0.00117 -0.00364 0.00000 -0.00062 102 2S 0.00246 0.01358 0.00118 0.00000 0.00235 103 2PX 0.01436 -0.03794 -0.01954 0.00000 -0.00384 104 2PY -0.02337 0.01957 0.01317 0.00000 0.00144 105 2PZ 0.00000 0.00000 0.00000 0.00935 0.00000 106 3S 0.01416 0.00147 0.00005 0.00000 0.00178 107 3PX 0.00078 -0.00810 -0.01025 0.00000 -0.00300 108 3PY 0.00125 -0.00370 -0.00005 0.00000 -0.00234 109 3PZ 0.00000 0.00000 0.00000 0.00407 0.00000 110 4XX -0.00365 0.00194 0.00164 0.00000 0.00041 111 4YY 0.00340 -0.00154 -0.00182 0.00000 -0.00072 112 4ZZ 0.00050 -0.00116 -0.00019 0.00000 -0.00011 113 4XY 0.00018 -0.00380 -0.00063 0.00000 0.00040 114 4XZ 0.00000 0.00000 0.00000 -0.00502 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 116 12 H 1S 0.02016 -0.00832 -0.01040 0.00000 -0.00130 117 2S 0.02592 -0.01600 -0.01540 0.00000 -0.00466 118 3PX 0.00008 -0.00025 -0.00003 0.00000 0.00000 119 3PY 0.00048 -0.00008 -0.00021 0.00000 0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 91 92 93 94 95 91 4YY 0.00350 92 4ZZ -0.00041 0.00100 93 4XY -0.00047 -0.00041 0.00347 94 4XZ 0.00000 0.00000 0.00000 0.00093 95 4YZ 0.00000 0.00000 0.00000 0.00045 0.00145 96 10 H 1S -0.00505 -0.00228 -0.01354 0.00000 0.00000 97 2S -0.00866 0.00059 -0.01973 0.00000 0.00000 98 3PX -0.00014 -0.00021 -0.00017 0.00000 0.00000 99 3PY -0.00018 0.00012 0.00027 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 101 11 B 1S 0.00086 -0.00038 0.00254 0.00000 0.00000 102 2S -0.00107 0.00112 -0.00610 0.00000 0.00000 103 2PX 0.00049 -0.00157 0.01047 0.00000 0.00000 104 2PY 0.00267 0.00028 -0.00905 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00145 -0.00926 106 3S -0.00202 0.00050 -0.00343 0.00000 0.00000 107 3PX 0.00304 -0.00075 0.00114 0.00000 0.00000 108 3PY 0.00277 -0.00091 -0.00084 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00104 -0.00519 110 4XX -0.00016 0.00020 -0.00015 0.00000 0.00000 111 4YY 0.00092 -0.00044 -0.00018 0.00000 0.00000 112 4ZZ -0.00013 -0.00002 0.00043 0.00000 0.00000 113 4XY -0.00109 0.00022 0.00124 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00002 0.00098 115 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00061 116 12 H 1S -0.00034 -0.00027 0.00236 0.00000 0.00000 117 2S 0.00289 -0.00147 0.00367 0.00000 0.00000 118 3PX -0.00005 0.00000 0.00012 0.00000 0.00000 119 3PY -0.00009 0.00004 0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00017 96 97 98 99 100 96 10 H 1S 0.21113 97 2S 0.22749 0.26878 98 3PX 0.00736 0.00703 0.00030 99 3PY -0.00425 -0.00406 -0.00016 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 11 B 1S -0.00667 -0.00991 -0.00007 -0.00013 0.00000 102 2S 0.01333 0.02983 -0.00019 0.00022 0.00000 103 2PX -0.02436 -0.06290 0.00035 0.00011 0.00000 104 2PY 0.01121 0.03607 -0.00053 0.00050 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 106 3S 0.02016 0.02592 0.00045 -0.00018 0.00000 107 3PX -0.01316 -0.02134 -0.00026 -0.00002 0.00000 108 3PY -0.00200 -0.00615 -0.00007 -0.00019 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 110 4XX 0.00119 0.00376 0.00001 0.00006 0.00000 111 4YY -0.00283 -0.00552 -0.00009 -0.00006 0.00000 112 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 113 4XY 0.00070 -0.00194 0.00012 0.00003 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 116 12 H 1S -0.00566 -0.01764 0.00007 -0.00032 0.00000 117 2S -0.01764 -0.04105 -0.00016 -0.00057 0.00000 118 3PX -0.00024 -0.00057 0.00000 0.00001 0.00000 119 3PY 0.00022 0.00014 0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 B 1S 2.04689 102 2S -0.01023 0.20676 103 2PX 0.00000 0.00000 0.29955 104 2PY 0.01160 -0.00149 0.00000 0.32131 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10985 106 3S -0.08815 0.10873 0.00000 -0.04670 0.00000 107 3PX 0.00000 0.00000 0.05965 0.00000 0.00000 108 3PY 0.03290 -0.05037 0.00000 0.04102 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.06057 110 4XX -0.02050 0.00550 0.00000 0.01897 0.00000 111 4YY -0.02059 0.00256 0.00000 -0.01513 0.00000 112 4ZZ -0.01325 -0.01271 0.00000 -0.00534 0.00000 113 4XY 0.00000 0.00000 0.03140 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 0.00817 116 12 H 1S -0.07006 0.10318 0.00000 -0.22257 0.00000 117 2S -0.04155 0.06306 0.00000 -0.26559 0.00000 118 3PX 0.00000 0.00000 0.00242 0.00000 0.00000 119 3PY -0.00377 0.00631 0.00000 -0.00785 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00194 106 107 108 109 110 106 3S 0.07626 107 3PX 0.00000 0.01935 108 3PY -0.02966 0.00000 0.02425 109 3PZ 0.00000 0.00000 0.00000 0.03346 110 4XX -0.00159 0.00000 -0.00173 0.00000 0.00280 111 4YY 0.00564 0.00000 0.00044 0.00000 -0.00194 112 4ZZ -0.00487 0.00000 0.00225 0.00000 -0.00062 113 4XY 0.00000 0.00379 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 0.00444 0.00000 116 12 H 1S 0.08998 0.00000 -0.04870 0.00000 -0.01182 117 2S 0.07586 0.00000 -0.03612 0.00000 -0.01853 118 3PX 0.00000 0.00035 0.00000 0.00000 0.00000 119 3PY 0.00440 0.00000 -0.00271 0.00000 -0.00018 120 3PZ 0.00000 0.00000 0.00000 0.00107 0.00000 111 112 113 114 115 111 4YY 0.00281 112 4ZZ 0.00021 0.00100 113 4XY 0.00000 0.00000 0.00440 114 4XZ 0.00000 0.00000 0.00000 0.00171 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 116 12 H 1S 0.01527 -0.00228 0.00000 0.00000 0.00000 117 2S 0.02093 0.00059 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 119 3PY 0.00039 -0.00024 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 116 117 118 119 120 116 12 H 1S 0.21113 117 2S 0.22749 0.26878 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00850 0.00812 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21647 2 2S 0.07933 0.07772 3 3PX 0.00000 0.00000 0.00056 4 3PY 0.00000 0.00000 0.00000 0.00105 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 6 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S -0.00193 -0.00033 0.00000 -0.00045 0.00000 17 2S 0.02942 0.00216 0.00000 0.00537 0.00000 18 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 19 2PY 0.09616 0.03740 0.00000 0.00449 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 21 3S 0.04694 0.00353 0.00000 0.00357 0.00000 22 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 23 3PY 0.07116 0.04541 0.00000 0.00036 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 25 4XX -0.00102 -0.00146 0.00000 -0.00005 0.00000 26 4YY 0.00429 0.00292 0.00000 0.00006 0.00000 27 4ZZ -0.00103 -0.00096 0.00000 -0.00010 0.00000 28 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 31 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00004 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00004 0.00057 0.00000 0.00000 0.00000 37 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 38 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00004 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00004 0.00057 0.00000 0.00000 0.00000 52 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 53 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 63 2PX -0.00096 -0.00464 0.00010 0.00004 0.00000 64 2PY -0.00095 -0.00484 0.00017 0.00008 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 67 3PX -0.00252 -0.00326 0.00000 -0.00007 0.00000 68 3PY 0.00008 0.00016 0.00023 0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX -0.00016 -0.00125 0.00000 0.00000 0.00000 71 4YY 0.00027 0.00126 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00016 0.00002 0.00002 0.00002 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 -0.00023 0.00000 0.00000 0.00000 77 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 78 3PX 0.00000 0.00000 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 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 82 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 83 2PX -0.00096 -0.00464 0.00010 0.00004 0.00000 84 2PY -0.00095 -0.00484 0.00017 0.00008 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 86 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 87 3PX -0.00252 -0.00326 0.00000 -0.00007 0.00000 88 3PY 0.00008 0.00016 0.00023 0.00001 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 90 4XX -0.00016 -0.00125 0.00000 0.00000 0.00000 91 4YY 0.00027 0.00126 0.00000 0.00000 0.00000 92 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 93 4XY 0.00016 0.00002 0.00002 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 0.00000 96 10 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 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 0.00002 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00001 0.00009 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00009 0.00061 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 0.00001 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 6 7 8 9 10 6 2 H 1S 0.21647 7 2S 0.07933 0.07772 8 3PX 0.00000 0.00000 0.00093 9 3PY 0.00000 0.00000 0.00000 0.00068 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 11 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00004 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00004 0.00057 0.00000 0.00000 0.00000 22 3PX 0.00005 0.00061 0.00000 0.00000 0.00000 23 3PY 0.00005 0.00071 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S -0.00193 -0.00033 -0.00034 -0.00011 0.00000 32 2S 0.02942 0.00216 0.00403 0.00134 0.00000 33 2PX 0.07212 0.02805 0.00110 0.00293 0.00000 34 2PY 0.02404 0.00935 0.00293 0.00018 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 36 3S 0.04694 0.00353 0.00268 0.00089 0.00000 37 3PX 0.05337 0.03406 -0.00001 0.00071 0.00000 38 3PY 0.01779 0.01135 0.00071 0.00066 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 40 4XX 0.00190 0.00168 0.00001 -0.00003 0.00000 41 4YY -0.00076 -0.00051 -0.00007 0.00000 0.00000 42 4ZZ -0.00103 -0.00096 -0.00007 -0.00002 0.00000 43 4XY 0.00213 0.00029 0.00005 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00004 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00004 0.00057 0.00000 0.00000 0.00000 52 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 53 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 62 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 63 2PX -0.00009 -0.00053 0.00000 0.00004 0.00000 64 2PY -0.00183 -0.00895 -0.00005 0.00039 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 66 3S -0.00403 -0.00644 -0.00006 0.00004 0.00000 67 3PX 0.00088 0.00116 0.00001 0.00015 0.00000 68 3PY -0.00332 -0.00425 -0.00008 0.00009 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 70 4XX 0.00001 0.00037 0.00000 -0.00001 0.00000 71 4YY -0.00004 -0.00090 0.00000 0.00003 0.00000 72 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 73 4XY 0.00029 0.00057 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 8 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 77 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 78 3PX 0.00000 0.00000 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 B 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 0.00002 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00001 0.00009 0.00000 0.00000 0.00000 87 3PX 0.00006 0.00046 0.00000 0.00000 0.00000 88 3PY 0.00002 0.00015 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 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 102 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 103 2PX -0.00182 -0.00905 0.00035 0.00004 0.00000 104 2PY -0.00009 -0.00043 0.00001 -0.00002 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 3S -0.00403 -0.00644 -0.00004 0.00002 0.00000 107 3PX -0.00201 -0.00255 0.00011 0.00004 0.00000 108 3PY -0.00042 -0.00055 -0.00003 0.00004 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 110 4XX 0.00036 0.00072 0.00004 0.00000 0.00000 111 4YY -0.00003 -0.00051 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 113 4XY -0.00005 -0.00017 0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00221 -0.00005 -0.00003 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.21647 12 2S 0.07933 0.07772 13 3PX 0.00000 0.00000 0.00093 14 3PY 0.00000 0.00000 0.00000 0.00068 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00004 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00004 0.00057 0.00000 0.00000 0.00000 22 3PX 0.00005 0.00061 0.00000 0.00000 0.00000 23 3PY 0.00005 0.00071 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00004 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00004 0.00057 0.00000 0.00000 0.00000 37 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 38 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S -0.00193 -0.00033 -0.00034 -0.00011 0.00000 47 2S 0.02942 0.00216 0.00403 0.00134 0.00000 48 2PX 0.07212 0.02805 0.00110 0.00293 0.00000 49 2PY 0.02404 0.00935 0.00293 0.00018 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 51 3S 0.04694 0.00353 0.00268 0.00089 0.00000 52 3PX 0.05337 0.03406 -0.00001 0.00071 0.00000 53 3PY 0.01779 0.01135 0.00071 0.00066 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 55 4XX 0.00190 0.00168 0.00001 -0.00003 0.00000 56 4YY -0.00076 -0.00051 -0.00007 0.00000 0.00000 57 4ZZ -0.00103 -0.00096 -0.00007 -0.00002 0.00000 58 4XY 0.00213 0.00029 0.00005 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 7 B 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 0.00002 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00009 0.00000 0.00000 0.00000 67 3PX 0.00006 0.00046 0.00000 0.00000 0.00000 68 3PY 0.00002 0.00015 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 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 82 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 83 2PX -0.00009 -0.00053 0.00000 0.00004 0.00000 84 2PY -0.00183 -0.00895 -0.00005 0.00039 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 86 3S -0.00403 -0.00644 -0.00006 0.00004 0.00000 87 3PX 0.00088 0.00116 0.00001 0.00015 0.00000 88 3PY -0.00332 -0.00425 -0.00008 0.00009 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 90 4XX 0.00001 0.00037 0.00000 -0.00001 0.00000 91 4YY -0.00004 -0.00090 0.00000 0.00003 0.00000 92 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 93 4XY 0.00029 0.00057 0.00000 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 0.00001 96 10 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 97 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 102 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 103 2PX -0.00182 -0.00905 0.00035 0.00004 0.00000 104 2PY -0.00009 -0.00043 0.00001 -0.00002 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 3S -0.00403 -0.00644 -0.00004 0.00002 0.00000 107 3PX -0.00201 -0.00255 0.00011 0.00004 0.00000 108 3PY -0.00042 -0.00055 -0.00003 0.00004 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 110 4XX 0.00036 0.00072 0.00004 0.00000 0.00000 111 4YY -0.00003 -0.00051 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 113 4XY -0.00005 -0.00017 0.00001 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 117 2S -0.00090 -0.00221 -0.00005 -0.00003 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 N 1S 2.06025 17 2S -0.02568 0.38285 18 2PX 0.00000 0.00000 0.55392 19 2PY 0.00000 0.00000 0.00000 0.49043 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.57230 21 3S -0.03114 0.30348 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11821 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.11132 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 25 4XX -0.00077 -0.00294 0.00000 0.00000 0.00000 26 4YY -0.00072 -0.00343 0.00000 0.00000 0.00000 27 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 33 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 34 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S 0.00001 -0.00031 0.00029 -0.00153 0.00000 37 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 38 3PY 0.00003 -0.00076 0.00085 -0.00185 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 48 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 49 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00001 -0.00031 0.00029 -0.00153 0.00000 52 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 53 3PY 0.00003 -0.00076 0.00085 -0.00185 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 -0.00025 -0.00124 -0.00036 0.00000 62 2S -0.00057 0.00833 0.02457 0.00674 0.00000 63 2PX -0.00233 0.03022 0.04512 0.01997 0.00000 64 2PY -0.00064 0.00830 0.02221 -0.00045 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S 0.00020 -0.00370 0.00731 0.00363 0.00000 67 3PX 0.00018 -0.00159 -0.00003 0.00260 0.00000 68 3PY 0.00006 -0.00085 0.00830 0.00055 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01372 70 4XX -0.00034 0.00476 0.00103 0.00534 0.00000 71 4YY 0.00004 -0.00072 -0.00038 0.00008 0.00000 72 4ZZ 0.00000 -0.00030 -0.00056 -0.00016 0.00000 73 4XY -0.00029 0.00336 0.00608 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00323 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 76 8 H 1S 0.00000 -0.00003 -0.00013 0.00000 0.00000 77 2S 0.00010 -0.00171 -0.00702 0.00003 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 B 1S 0.00000 -0.00025 -0.00124 -0.00036 0.00000 82 2S -0.00057 0.00833 0.02457 0.00674 0.00000 83 2PX -0.00233 0.03022 0.04512 0.01997 0.00000 84 2PY -0.00064 0.00830 0.02221 -0.00045 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S 0.00020 -0.00370 0.00731 0.00363 0.00000 87 3PX 0.00018 -0.00159 -0.00003 0.00260 0.00000 88 3PY 0.00006 -0.00085 0.00830 0.00055 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.01372 90 4XX -0.00034 0.00476 0.00103 0.00534 0.00000 91 4YY 0.00004 -0.00072 -0.00038 0.00008 0.00000 92 4ZZ 0.00000 -0.00030 -0.00056 -0.00016 0.00000 93 4XY -0.00029 0.00336 0.00608 0.00001 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00323 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 96 10 H 1S 0.00000 -0.00003 -0.00013 0.00000 0.00000 97 2S 0.00010 -0.00171 -0.00702 0.00003 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 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 -0.00002 0.00000 103 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 104 2PY 0.00000 -0.00003 0.00000 -0.00008 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 3S 0.00000 -0.00001 0.00000 -0.00028 0.00000 107 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 108 3PY 0.00002 -0.00036 0.00000 -0.00112 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 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 21 22 23 24 25 21 3S 0.41234 22 3PX 0.00000 0.09715 23 3PY 0.00000 0.00000 0.09526 24 3PZ 0.00000 0.00000 0.00000 0.32852 25 4XX -0.00365 0.00000 0.00000 0.00000 0.00075 26 4YY -0.00299 0.00000 0.00000 0.00000 -0.00011 27 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 5 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 32 2S -0.00031 -0.00021 -0.00089 0.00000 0.00000 33 2PX -0.00091 -0.00036 -0.00071 0.00000 0.00000 34 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 36 3S -0.00108 0.00117 -0.00510 0.00000 -0.00004 37 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 38 3PY -0.00080 0.00307 -0.00333 0.00000 -0.00013 39 3PZ 0.00000 0.00000 0.00000 -0.00673 0.00000 40 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 41 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 42 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 43 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 46 6 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 47 2S -0.00031 -0.00021 -0.00089 0.00000 0.00000 48 2PX -0.00091 -0.00036 -0.00071 0.00000 0.00000 49 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 51 3S -0.00108 0.00117 -0.00510 0.00000 -0.00004 52 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 53 3PY -0.00080 0.00307 -0.00333 0.00000 -0.00013 54 3PZ 0.00000 0.00000 0.00000 -0.00673 0.00000 55 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 56 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 57 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 58 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 61 7 B 1S -0.00284 -0.00541 -0.00212 0.00000 -0.00008 62 2S 0.01759 0.03209 0.01015 0.00000 0.00104 63 2PX 0.04191 0.01649 0.01216 0.00000 -0.00105 64 2PY 0.00789 0.01208 -0.00448 0.00000 0.00129 65 2PZ 0.00000 0.00000 0.00000 0.03551 0.00000 66 3S -0.00962 0.01106 0.00667 0.00000 0.00124 67 3PX -0.00367 0.00028 0.00211 0.00000 -0.00011 68 3PY -0.00200 0.00783 0.00020 0.00000 0.00027 69 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 70 4XX 0.00623 0.00035 0.00364 0.00000 0.00015 71 4YY -0.00147 0.00000 -0.00079 0.00000 -0.00012 72 4ZZ -0.00143 -0.00156 -0.00044 0.00000 -0.00001 73 4XY 0.00255 0.00109 -0.00001 0.00000 -0.00018 74 4XZ 0.00000 0.00000 0.00000 0.00376 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00137 0.00000 76 8 H 1S -0.00123 -0.00214 0.00005 0.00000 0.00005 77 2S -0.00865 -0.01754 0.00018 0.00000 0.00073 78 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 81 9 B 1S -0.00284 -0.00541 -0.00212 0.00000 -0.00008 82 2S 0.01759 0.03209 0.01015 0.00000 0.00104 83 2PX 0.04191 0.01649 0.01216 0.00000 -0.00105 84 2PY 0.00789 0.01208 -0.00448 0.00000 0.00129 85 2PZ 0.00000 0.00000 0.00000 0.03551 0.00000 86 3S -0.00962 0.01106 0.00667 0.00000 0.00124 87 3PX -0.00367 0.00028 0.00211 0.00000 -0.00011 88 3PY -0.00200 0.00783 0.00020 0.00000 0.00027 89 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 90 4XX 0.00623 0.00035 0.00364 0.00000 0.00015 91 4YY -0.00147 0.00000 -0.00079 0.00000 -0.00012 92 4ZZ -0.00143 -0.00156 -0.00044 0.00000 -0.00001 93 4XY 0.00255 0.00109 -0.00001 0.00000 -0.00018 94 4XZ 0.00000 0.00000 0.00000 0.00376 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00137 0.00000 96 10 H 1S -0.00123 -0.00214 0.00005 0.00000 0.00005 97 2S -0.00865 -0.01754 0.00018 0.00000 0.00073 98 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 101 11 B 1S 0.00001 0.00000 0.00001 0.00000 0.00000 102 2S -0.00086 0.00000 -0.00083 0.00000 0.00000 103 2PX 0.00000 -0.00055 0.00000 0.00000 0.00000 104 2PY -0.00158 0.00000 -0.00087 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 106 3S -0.00159 0.00000 -0.00138 0.00000 0.00004 107 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 108 3PY -0.00054 0.00000 -0.00192 0.00000 -0.00004 109 3PZ 0.00000 0.00000 0.00000 -0.00374 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 -0.00006 0.00000 0.00000 112 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 113 4XY 0.00000 -0.00006 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 -0.00002 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00006 0.00000 -0.00011 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00092 27 4ZZ 0.00003 0.00060 28 4XY 0.00000 0.00000 0.00025 29 4XZ 0.00000 0.00000 0.00000 0.00011 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 37 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 38 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 52 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 53 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00002 0.00000 -0.00005 0.00000 0.00000 62 2S -0.00056 -0.00020 0.00044 0.00000 0.00000 63 2PX -0.00053 -0.00037 0.00080 0.00000 0.00000 64 2PY -0.00036 -0.00005 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00035 0.00014 66 3S -0.00076 0.00015 0.00005 0.00000 0.00000 67 3PX -0.00014 0.00025 0.00000 0.00000 0.00000 68 3PY -0.00009 0.00001 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00013 0.00005 70 4XX -0.00039 -0.00004 -0.00008 0.00000 0.00000 71 4YY 0.00006 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00006 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00024 0.00005 -0.00001 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 B 1S 0.00002 0.00000 -0.00005 0.00000 0.00000 82 2S -0.00056 -0.00020 0.00044 0.00000 0.00000 83 2PX -0.00053 -0.00037 0.00080 0.00000 0.00000 84 2PY -0.00036 -0.00005 0.00002 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00035 0.00014 86 3S -0.00076 0.00015 0.00005 0.00000 0.00000 87 3PX -0.00014 0.00025 0.00000 0.00000 0.00000 88 3PY -0.00009 0.00001 -0.00001 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00013 0.00005 90 4XX -0.00039 -0.00004 -0.00008 0.00000 0.00000 91 4YY 0.00006 -0.00001 0.00000 0.00000 0.00000 92 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 93 4XY 0.00000 -0.00006 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 -0.00004 0.00000 96 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00024 0.00005 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 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 -0.00003 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 108 3PY 0.00017 -0.00004 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 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 31 32 33 34 35 31 5 N 1S 2.06025 32 2S -0.02568 0.38285 33 2PX 0.00000 0.00000 0.50630 34 2PY 0.00000 0.00000 0.00000 0.53805 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.57230 36 3S -0.03114 0.30348 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11304 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.11649 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 40 4XX -0.00074 -0.00331 0.00000 0.00000 0.00000 41 4YY -0.00076 -0.00307 0.00000 0.00000 0.00000 42 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 48 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 52 3PX 0.00005 -0.00110 -0.00197 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00037 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 55 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 -0.00025 0.00000 -0.00160 0.00000 62 2S -0.00057 0.00833 0.00004 0.03127 0.00000 63 2PX 0.00000 0.00005 0.00189 0.00004 0.00000 64 2PY -0.00297 0.03847 0.00017 0.08475 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 66 3S 0.00020 -0.00370 -0.00006 0.01100 0.00000 67 3PX 0.00000 0.00002 0.00765 -0.00031 0.00000 68 3PY 0.00024 -0.00246 0.00002 0.00407 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.01372 70 4XX 0.00000 -0.00060 0.00001 -0.00146 0.00000 71 4YY -0.00059 0.00796 -0.00002 0.00974 0.00000 72 4ZZ 0.00000 -0.00030 0.00000 -0.00072 0.00000 73 4XY 0.00000 0.00005 0.00384 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00429 76 8 H 1S 0.00000 -0.00003 -0.00003 -0.00009 0.00000 77 2S 0.00010 -0.00171 -0.00198 -0.00501 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 B 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 0.00000 -0.00001 -0.00021 -0.00007 0.00000 87 3PX 0.00001 -0.00027 -0.00085 0.00007 0.00000 88 3PY 0.00000 -0.00009 0.00007 -0.00015 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 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 B 1S 0.00000 -0.00025 -0.00116 -0.00044 0.00000 102 2S -0.00057 0.00833 0.02235 0.00896 0.00000 103 2PX -0.00212 0.02751 0.03779 0.02546 0.00000 104 2PY -0.00085 0.01101 0.02310 0.00050 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S 0.00020 -0.00370 0.00916 0.00178 0.00000 107 3PX 0.00018 -0.00209 0.00109 0.00614 0.00000 108 3PY 0.00006 -0.00035 0.00010 0.00410 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.01372 110 4XX -0.00021 0.00303 0.00059 0.00443 0.00000 111 4YY 0.00000 -0.00005 0.00064 -0.00013 0.00000 112 4ZZ 0.00000 -0.00030 -0.00051 -0.00021 0.00000 113 4XY -0.00038 0.00442 0.00644 0.00019 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00321 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 116 12 H 1S 0.00000 -0.00003 -0.00003 -0.00010 0.00000 117 2S 0.00010 -0.00171 -0.00148 -0.00551 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.41234 37 3PX 0.00000 0.09573 38 3PY 0.00000 0.00000 0.09667 39 3PZ 0.00000 0.00000 0.00000 0.32852 40 4XX -0.00316 0.00000 0.00000 0.00000 0.00058 41 4YY -0.00349 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 47 2S -0.00031 -0.00110 0.00000 0.00000 0.00001 48 2PX -0.00124 -0.00197 0.00000 0.00000 0.00005 49 2PY 0.00000 0.00000 0.00037 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 51 3S -0.00108 -0.00393 0.00000 0.00000 0.00031 52 3PX -0.00393 -0.00411 0.00000 0.00000 0.00055 53 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00673 0.00000 55 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 56 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 57 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S -0.00284 0.00002 -0.00755 0.00000 0.00000 62 2S 0.01759 0.00000 0.04225 0.00000 -0.00050 63 2PX 0.00023 -0.00127 0.00009 0.00000 0.00000 64 2PY 0.04957 0.00009 0.03734 0.00000 -0.00123 65 2PZ 0.00000 0.00000 0.00000 0.03551 0.00000 66 3S -0.00962 -0.00014 0.01788 0.00000 -0.00048 67 3PX 0.00004 0.00969 -0.00034 0.00000 0.00000 68 3PY -0.00571 -0.00001 0.00108 0.00000 -0.00013 69 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 70 4XX -0.00322 0.00000 -0.00377 0.00000 0.00004 71 4YY 0.01051 -0.00002 0.00526 0.00000 -0.00014 72 4ZZ -0.00143 0.00000 -0.00200 0.00000 0.00001 73 4XY 0.00001 0.00282 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00514 0.00000 76 8 H 1S -0.00123 -0.00098 -0.00111 0.00000 0.00000 77 2S -0.00865 -0.00602 -0.01134 0.00000 0.00007 78 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 79 3PY 0.00003 0.00000 0.00007 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 81 9 B 1S 0.00001 0.00001 0.00000 0.00000 0.00000 82 2S -0.00086 -0.00062 -0.00021 0.00000 0.00000 83 2PX -0.00119 0.00021 -0.00100 0.00000 0.00001 84 2PY -0.00040 -0.00100 0.00037 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 86 3S -0.00159 -0.00103 -0.00034 0.00000 0.00000 87 3PX -0.00040 -0.00100 -0.00043 0.00000 0.00011 88 3PY -0.00013 -0.00043 -0.00002 0.00000 -0.00002 89 3PZ 0.00000 0.00000 0.00000 -0.00374 0.00000 90 4XX -0.00001 0.00005 -0.00011 0.00000 0.00000 91 4YY -0.00001 -0.00006 0.00003 0.00000 0.00000 92 4ZZ 0.00002 0.00002 0.00001 0.00000 0.00000 93 4XY 0.00001 -0.00005 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00006 -0.00008 -0.00003 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 B 1S -0.00284 -0.00591 -0.00163 0.00000 -0.00001 102 2S 0.01759 0.03128 0.01097 0.00000 0.00025 103 2PX 0.03256 0.01250 0.01440 0.00000 -0.00144 104 2PY 0.01724 0.01448 -0.00514 0.00000 0.00109 105 2PZ 0.00000 0.00000 0.00000 0.03551 0.00000 106 3S -0.00962 0.01568 0.00206 0.00000 -0.00009 107 3PX -0.00487 -0.00124 0.00513 0.00000 -0.00009 108 3PY -0.00080 -0.00092 0.00745 0.00000 -0.00012 109 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 110 4XX 0.00520 0.00051 0.00326 0.00000 0.00013 111 4YY -0.00082 0.00065 -0.00112 0.00000 -0.00016 112 4ZZ -0.00143 -0.00144 -0.00056 0.00000 -0.00001 113 4XY 0.00293 0.00103 -0.00005 0.00000 -0.00031 114 4XZ 0.00000 0.00000 0.00000 0.00394 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00119 0.00000 116 12 H 1S -0.00123 -0.00002 -0.00207 0.00000 -0.00001 117 2S -0.00865 -0.00248 -0.01488 0.00000 -0.00031 118 3PX 0.00002 0.00001 0.00001 0.00000 0.00000 119 3PY 0.00000 0.00002 0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 41 42 43 44 45 41 4YY 0.00049 42 4ZZ 0.00010 0.00060 43 4XY 0.00000 0.00000 0.00065 44 4XZ 0.00000 0.00000 0.00000 0.00007 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 46 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 52 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00011 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S -0.00010 0.00000 0.00000 0.00000 0.00000 62 2S 0.00142 -0.00020 0.00002 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00147 0.00000 0.00000 64 2PY -0.00009 -0.00042 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00049 66 3S 0.00101 0.00015 0.00001 0.00000 0.00000 67 3PX -0.00001 0.00000 0.00007 0.00000 0.00000 68 3PY -0.00001 0.00026 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 70 4XX 0.00004 0.00001 0.00000 0.00000 0.00000 71 4YY -0.00010 -0.00012 0.00001 0.00000 0.00000 72 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00039 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 -0.00002 76 8 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 77 2S 0.00012 0.00005 0.00029 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 B 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 -0.00001 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 0.00003 0.00000 -0.00002 0.00000 0.00000 87 3PX -0.00004 -0.00003 0.00002 0.00000 0.00000 88 3PY 0.00003 -0.00001 0.00001 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 B 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 102 2S -0.00007 -0.00020 0.00075 0.00000 0.00000 103 2PX 0.00008 -0.00025 0.00092 0.00000 0.00000 104 2PY -0.00045 -0.00017 -0.00003 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00038 0.00010 106 3S 0.00042 0.00015 0.00020 0.00000 0.00000 107 3PX 0.00014 0.00013 0.00001 0.00000 0.00000 108 3PY -0.00006 0.00012 0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00014 0.00004 110 4XX -0.00023 -0.00008 -0.00007 0.00000 0.00000 111 4YY 0.00004 0.00001 0.00001 0.00000 0.00000 112 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 113 4XY 0.00000 -0.00004 0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 115 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 116 12 H 1S 0.00003 0.00000 0.00002 0.00000 0.00000 117 2S 0.00062 0.00005 0.00016 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 N 1S 2.06025 47 2S -0.02568 0.38285 48 2PX 0.00000 0.00000 0.50630 49 2PY 0.00000 0.00000 0.00000 0.53805 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.57230 51 3S -0.03114 0.30348 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.11304 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.11649 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 55 4XX -0.00074 -0.00331 0.00000 0.00000 0.00000 56 4YY -0.00076 -0.00307 0.00000 0.00000 0.00000 57 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 63 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 64 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S 0.00000 -0.00001 -0.00021 -0.00007 0.00000 67 3PX 0.00001 -0.00027 -0.00085 0.00007 0.00000 68 3PY 0.00000 -0.00009 0.00007 -0.00015 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.00000 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 B 1S 0.00000 -0.00025 0.00000 -0.00160 0.00000 82 2S -0.00057 0.00833 0.00004 0.03127 0.00000 83 2PX 0.00000 0.00005 0.00189 0.00004 0.00000 84 2PY -0.00297 0.03847 0.00017 0.08475 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 86 3S 0.00020 -0.00370 -0.00006 0.01100 0.00000 87 3PX 0.00000 0.00002 0.00765 -0.00031 0.00000 88 3PY 0.00024 -0.00246 0.00002 0.00407 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.01372 90 4XX 0.00000 -0.00060 0.00001 -0.00146 0.00000 91 4YY -0.00059 0.00796 -0.00002 0.00974 0.00000 92 4ZZ 0.00000 -0.00030 0.00000 -0.00072 0.00000 93 4XY 0.00000 0.00005 0.00384 0.00004 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00429 96 10 H 1S 0.00000 -0.00003 -0.00003 -0.00009 0.00000 97 2S 0.00010 -0.00171 -0.00198 -0.00501 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 B 1S 0.00000 -0.00025 -0.00116 -0.00044 0.00000 102 2S -0.00057 0.00833 0.02235 0.00896 0.00000 103 2PX -0.00212 0.02751 0.03779 0.02546 0.00000 104 2PY -0.00085 0.01101 0.02310 0.00050 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.01536 106 3S 0.00020 -0.00370 0.00916 0.00178 0.00000 107 3PX 0.00018 -0.00209 0.00109 0.00614 0.00000 108 3PY 0.00006 -0.00035 0.00010 0.00410 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.01372 110 4XX -0.00021 0.00303 0.00059 0.00443 0.00000 111 4YY 0.00000 -0.00005 0.00064 -0.00013 0.00000 112 4ZZ 0.00000 -0.00030 -0.00051 -0.00021 0.00000 113 4XY -0.00038 0.00442 0.00644 0.00019 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00321 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 116 12 H 1S 0.00000 -0.00003 -0.00003 -0.00010 0.00000 117 2S 0.00010 -0.00171 -0.00148 -0.00551 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.41234 52 3PX 0.00000 0.09573 53 3PY 0.00000 0.00000 0.09667 54 3PZ 0.00000 0.00000 0.00000 0.32852 55 4XX -0.00316 0.00000 0.00000 0.00000 0.00058 56 4YY -0.00349 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 B 1S 0.00001 0.00001 0.00000 0.00000 0.00000 62 2S -0.00086 -0.00062 -0.00021 0.00000 0.00000 63 2PX -0.00119 0.00021 -0.00100 0.00000 0.00001 64 2PY -0.00040 -0.00100 0.00037 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00098 0.00000 66 3S -0.00159 -0.00103 -0.00034 0.00000 0.00000 67 3PX -0.00040 -0.00100 -0.00043 0.00000 0.00011 68 3PY -0.00013 -0.00043 -0.00002 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00374 0.00000 70 4XX -0.00001 0.00005 -0.00011 0.00000 0.00000 71 4YY -0.00001 -0.00006 0.00003 0.00000 0.00000 72 4ZZ 0.00002 0.00002 0.00001 0.00000 0.00000 73 4XY 0.00001 -0.00005 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 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 0.00006 -0.00008 -0.00003 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 B 1S -0.00284 0.00002 -0.00755 0.00000 0.00000 82 2S 0.01759 0.00000 0.04225 0.00000 -0.00050 83 2PX 0.00023 -0.00127 0.00009 0.00000 0.00000 84 2PY 0.04957 0.00009 0.03734 0.00000 -0.00123 85 2PZ 0.00000 0.00000 0.00000 0.03551 0.00000 86 3S -0.00962 -0.00014 0.01788 0.00000 -0.00048 87 3PX 0.00004 0.00969 -0.00034 0.00000 0.00000 88 3PY -0.00571 -0.00001 0.00108 0.00000 -0.00013 89 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 90 4XX -0.00322 0.00000 -0.00377 0.00000 0.00004 91 4YY 0.01051 -0.00002 0.00526 0.00000 -0.00014 92 4ZZ -0.00143 0.00000 -0.00200 0.00000 0.00001 93 4XY 0.00001 0.00282 0.00000 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00514 0.00000 96 10 H 1S -0.00123 -0.00098 -0.00111 0.00000 0.00000 97 2S -0.00865 -0.00602 -0.01134 0.00000 0.00007 98 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00003 0.00000 0.00007 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 101 11 B 1S -0.00284 -0.00591 -0.00163 0.00000 -0.00001 102 2S 0.01759 0.03128 0.01097 0.00000 0.00025 103 2PX 0.03256 0.01250 0.01440 0.00000 -0.00144 104 2PY 0.01724 0.01448 -0.00514 0.00000 0.00109 105 2PZ 0.00000 0.00000 0.00000 0.03551 0.00000 106 3S -0.00962 0.01568 0.00206 0.00000 -0.00009 107 3PX -0.00487 -0.00124 0.00513 0.00000 -0.00009 108 3PY -0.00080 -0.00092 0.00745 0.00000 -0.00012 109 3PZ 0.00000 0.00000 0.00000 0.03416 0.00000 110 4XX 0.00520 0.00051 0.00326 0.00000 0.00013 111 4YY -0.00082 0.00065 -0.00112 0.00000 -0.00016 112 4ZZ -0.00143 -0.00144 -0.00056 0.00000 -0.00001 113 4XY 0.00293 0.00103 -0.00005 0.00000 -0.00031 114 4XZ 0.00000 0.00000 0.00000 0.00394 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00119 0.00000 116 12 H 1S -0.00123 -0.00002 -0.00207 0.00000 -0.00001 117 2S -0.00865 -0.00248 -0.01488 0.00000 -0.00031 118 3PX 0.00002 0.00001 0.00001 0.00000 0.00000 119 3PY 0.00000 0.00002 0.00003 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 56 57 58 59 60 56 4YY 0.00049 57 4ZZ 0.00010 0.00060 58 4XY 0.00000 0.00000 0.00065 59 4XZ 0.00000 0.00000 0.00000 0.00007 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 61 7 B 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 -0.00001 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 0.00003 0.00000 -0.00002 0.00000 0.00000 67 3PX -0.00004 -0.00003 0.00002 0.00000 0.00000 68 3PY 0.00003 -0.00001 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 B 1S -0.00010 0.00000 0.00000 0.00000 0.00000 82 2S 0.00142 -0.00020 0.00002 0.00000 0.00000 83 2PX 0.00000 0.00000 0.00147 0.00000 0.00000 84 2PY -0.00009 -0.00042 0.00002 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00049 86 3S 0.00101 0.00015 0.00001 0.00000 0.00000 87 3PX -0.00001 0.00000 0.00007 0.00000 0.00000 88 3PY -0.00001 0.00026 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 90 4XX 0.00004 0.00001 0.00000 0.00000 0.00000 91 4YY -0.00010 -0.00012 0.00001 0.00000 0.00000 92 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 93 4XY 0.00000 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 0.00001 0.00000 0.00003 0.00000 0.00000 97 2S 0.00012 0.00005 0.00029 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 B 1S 0.00000 0.00000 -0.00009 0.00000 0.00000 102 2S -0.00007 -0.00020 0.00075 0.00000 0.00000 103 2PX 0.00008 -0.00025 0.00092 0.00000 0.00000 104 2PY -0.00045 -0.00017 -0.00003 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00038 0.00010 106 3S 0.00042 0.00015 0.00020 0.00000 0.00000 107 3PX 0.00014 0.00013 0.00001 0.00000 0.00000 108 3PY -0.00006 0.00012 0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00014 0.00004 110 4XX -0.00023 -0.00008 -0.00007 0.00000 0.00000 111 4YY 0.00004 0.00001 0.00001 0.00000 0.00000 112 4ZZ 0.00001 0.00001 -0.00002 0.00000 0.00000 113 4XY 0.00000 -0.00004 0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00003 115 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 116 12 H 1S 0.00003 0.00000 0.00002 0.00000 0.00000 117 2S 0.00062 0.00005 0.00016 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 7 B 1S 2.04689 62 2S -0.00228 0.20676 63 2PX 0.00000 0.00000 0.31587 64 2PY 0.00000 0.00000 0.00000 0.30499 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10985 66 3S -0.01752 0.09218 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.02849 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03430 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03777 70 4XX -0.00187 0.00238 0.00000 0.00000 0.00000 71 4YY -0.00187 0.00345 0.00000 0.00000 0.00000 72 4ZZ -0.00121 -0.00919 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 -0.00205 0.02880 0.06695 0.02232 0.00000 77 2S -0.00445 0.03306 0.07219 0.02406 0.00000 78 3PX -0.00010 0.00115 0.00104 0.00088 0.00000 79 3PY -0.00003 0.00038 0.00088 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 81 9 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 82 2S 0.00000 -0.00038 -0.00139 0.00000 0.00000 83 2PX 0.00002 -0.00139 -0.00354 0.00000 0.00000 84 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 86 3S 0.00001 0.00026 -0.00331 0.00000 0.00000 87 3PX 0.00016 0.00152 -0.00009 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 90 4XX 0.00000 0.00015 0.00084 0.00000 0.00000 91 4YY 0.00000 -0.00002 -0.00008 0.00000 0.00000 92 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 93 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.00017 0.00063 0.00006 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 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 102 2S 0.00000 -0.00038 -0.00008 -0.00131 0.00000 103 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 104 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 3S 0.00001 0.00026 -0.00079 -0.00252 0.00000 107 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 108 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 110 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 111 4YY 0.00000 0.00016 0.00007 0.00060 0.00000 112 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 113 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00017 0.00000 0.00069 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 0.07626 67 3PX 0.00000 0.02303 68 3PY 0.00000 0.00000 0.02057 69 3PZ 0.00000 0.00000 0.00000 0.03346 70 4XX 0.00242 0.00000 0.00000 0.00000 0.00350 71 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 72 4ZZ -0.00307 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 0.03036 0.01679 0.00560 0.00000 0.00322 77 2S 0.05224 0.01680 0.00560 0.00000 0.00491 78 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 79 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 80 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 81 9 B 1S 0.00001 0.00016 0.00000 0.00000 0.00000 82 2S 0.00026 0.00152 0.00000 0.00000 0.00015 83 2PX -0.00331 -0.00009 0.00000 0.00000 0.00084 84 2PY 0.00000 0.00000 -0.00180 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 86 3S 0.00339 0.00028 0.00000 0.00000 0.00018 87 3PX 0.00028 -0.00177 0.00000 0.00000 0.00039 88 3PY 0.00000 0.00000 -0.00291 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00098 0.00000 90 4XX 0.00018 0.00039 0.00000 0.00000 0.00011 91 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00001 92 4ZZ 0.00003 -0.00007 0.00000 0.00000 0.00000 93 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 94 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00008 0.00008 0.00003 0.00000 0.00000 97 2S 0.00096 0.00053 0.00036 0.00000 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 102 2S 0.00026 0.00179 -0.00027 0.00000 0.00003 103 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 104 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 105 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 106 3S 0.00339 0.00030 -0.00002 0.00000 0.00013 107 3PX -0.00016 -0.00056 -0.00304 0.00000 0.00021 108 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 109 3PZ 0.00000 0.00000 0.00000 0.00098 0.00000 110 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 111 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 112 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 113 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 116 12 H 1S 0.00008 -0.00005 0.00016 0.00000 0.00000 117 2S 0.00096 -0.00056 0.00146 0.00000 -0.00001 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 0.00350 72 4ZZ -0.00014 0.00100 73 4XY 0.00000 0.00000 0.00347 74 4XZ 0.00000 0.00000 0.00000 0.00093 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 76 8 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 77 2S -0.00331 0.00021 0.00181 0.00000 0.00000 78 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 79 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 81 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00002 0.00001 0.00000 0.00000 0.00000 83 2PX -0.00008 0.00001 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 86 3S -0.00010 0.00003 0.00000 0.00000 0.00000 87 3PX -0.00019 -0.00007 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 90 4XX -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00001 0.00014 0.00000 0.00000 103 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 104 2PY 0.00012 0.00000 0.00037 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 106 3S -0.00021 0.00003 0.00015 0.00000 0.00000 107 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 108 3PY 0.00053 -0.00013 0.00007 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 8 H 1S 0.21113 77 2S 0.14975 0.26878 78 3PX 0.00000 0.00000 0.00030 79 3PY 0.00000 0.00000 0.00000 0.00012 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 81 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00017 0.00000 0.00000 0.00000 83 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 84 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00008 0.00096 0.00000 0.00000 0.00000 87 3PX 0.00008 0.00053 0.00000 0.00000 0.00000 88 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00000 -0.00001 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 0.00001 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 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00017 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00008 0.00096 0.00000 0.00000 0.00000 107 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 108 3PY -0.00003 -0.00048 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 -0.00003 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 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 B 1S 2.04689 82 2S -0.00228 0.20676 83 2PX 0.00000 0.00000 0.31587 84 2PY 0.00000 0.00000 0.00000 0.30499 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.10985 86 3S -0.01752 0.09218 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.02849 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.03430 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.03777 90 4XX -0.00187 0.00238 0.00000 0.00000 0.00000 91 4YY -0.00187 0.00345 0.00000 0.00000 0.00000 92 4ZZ -0.00121 -0.00919 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 -0.00205 0.02880 0.06695 0.02232 0.00000 97 2S -0.00445 0.03306 0.07219 0.02406 0.00000 98 3PX -0.00010 0.00115 0.00104 0.00088 0.00000 99 3PY -0.00003 0.00038 0.00088 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 101 11 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 102 2S 0.00000 -0.00038 -0.00008 -0.00131 0.00000 103 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 104 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 3S 0.00001 0.00026 -0.00079 -0.00252 0.00000 107 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 108 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 110 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 111 4YY 0.00000 0.00016 0.00007 0.00060 0.00000 112 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 113 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00017 0.00000 0.00069 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 0.07626 87 3PX 0.00000 0.02303 88 3PY 0.00000 0.00000 0.02057 89 3PZ 0.00000 0.00000 0.00000 0.03346 90 4XX 0.00242 0.00000 0.00000 0.00000 0.00350 91 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 92 4ZZ -0.00307 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 0.03036 0.01679 0.00560 0.00000 0.00322 97 2S 0.05224 0.01680 0.00560 0.00000 0.00491 98 3PX 0.00043 -0.00004 0.00011 0.00000 0.00007 99 3PY 0.00014 0.00011 -0.00005 0.00000 -0.00002 100 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 101 11 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 102 2S 0.00026 0.00179 -0.00027 0.00000 0.00003 103 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 104 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 105 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 106 3S 0.00339 0.00030 -0.00002 0.00000 0.00013 107 3PX -0.00016 -0.00056 -0.00304 0.00000 0.00021 108 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 109 3PZ 0.00000 0.00000 0.00000 0.00098 0.00000 110 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 111 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 112 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 113 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 116 12 H 1S 0.00008 -0.00005 0.00016 0.00000 0.00000 117 2S 0.00096 -0.00056 0.00146 0.00000 -0.00001 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 0.00350 92 4ZZ -0.00014 0.00100 93 4XY 0.00000 0.00000 0.00347 94 4XZ 0.00000 0.00000 0.00000 0.00093 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 96 10 H 1S -0.00096 -0.00022 0.00384 0.00000 0.00000 97 2S -0.00331 0.00021 0.00181 0.00000 0.00000 98 3PX -0.00003 -0.00002 0.00005 0.00000 0.00000 99 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00001 0.00014 0.00000 0.00000 103 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 104 2PY 0.00012 0.00000 0.00037 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 106 3S -0.00021 0.00003 0.00015 0.00000 0.00000 107 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 108 3PY 0.00053 -0.00013 0.00007 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21113 97 2S 0.14975 0.26878 98 3PX 0.00000 0.00000 0.00030 99 3PY 0.00000 0.00000 0.00000 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 11 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00017 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00008 0.00096 0.00000 0.00000 0.00000 107 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 108 3PY -0.00003 -0.00048 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 -0.00003 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00001 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 B 1S 2.04689 102 2S -0.00228 0.20676 103 2PX 0.00000 0.00000 0.29955 104 2PY 0.00000 0.00000 0.00000 0.32131 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.10985 106 3S -0.01752 0.09218 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.03720 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.02558 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.03777 110 4XX -0.00187 0.00398 0.00000 0.00000 0.00000 111 4YY -0.00188 0.00185 0.00000 0.00000 0.00000 112 4ZZ -0.00121 -0.00919 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 -0.00205 0.02880 0.00000 0.08927 0.00000 117 2S -0.00445 0.03306 0.00000 0.09625 0.00000 118 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 119 3PY -0.00014 0.00154 0.00000 0.00244 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 106 107 108 109 110 106 3S 0.07626 107 3PX 0.00000 0.01935 108 3PY 0.00000 0.00000 0.02425 109 3PZ 0.00000 0.00000 0.00000 0.03346 110 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 111 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 112 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 0.03036 0.00000 0.02239 0.00000 -0.00113 117 2S 0.05224 0.00000 0.02241 0.00000 -0.00651 118 3PX 0.00000 0.00006 0.00000 0.00000 0.00000 119 3PY 0.00057 0.00000 0.00007 0.00000 -0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00017 0.00000 111 112 113 114 115 111 4YY 0.00281 112 4ZZ 0.00007 0.00100 113 4XY 0.00000 0.00000 0.00440 114 4XZ 0.00000 0.00000 0.00000 0.00171 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 116 12 H 1S 0.00723 -0.00022 0.00000 0.00000 0.00000 117 2S 0.00992 0.00021 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000 119 3PY 0.00016 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 120 116 12 H 1S 0.21113 117 2S 0.14975 0.26878 118 3PX 0.00000 0.00000 0.00002 119 3PY 0.00000 0.00000 0.00000 0.00039 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52087 2 2S 0.20132 3 3PX 0.00600 4 3PY 0.01429 5 3PZ 0.00700 6 2 H 1S 0.52087 7 2S 0.20132 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52087 12 2S 0.20132 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 N 1S 1.99164 17 2S 0.77177 18 2PX 0.88753 19 2PY 0.80679 20 2PZ 0.86384 21 3S 0.79848 22 3PX 0.33539 23 3PY 0.34990 24 3PZ 0.68627 25 4XX -0.00297 26 4YY -0.00370 27 4ZZ -0.01870 28 4XY 0.00303 29 4XZ 0.00113 30 4YZ 0.00056 31 5 N 1S 1.99164 32 2S 0.77177 33 2PX 0.82698 34 2PY 0.86735 35 2PZ 0.86384 36 3S 0.79848 37 3PX 0.34627 38 3PY 0.33901 39 3PZ 0.68627 40 4XX -0.00542 41 4YY -0.00505 42 4ZZ -0.01870 43 4XY 0.00683 44 4XZ 0.00070 45 4YZ 0.00099 46 6 N 1S 1.99164 47 2S 0.77177 48 2PX 0.82698 49 2PY 0.86735 50 2PZ 0.86384 51 3S 0.79848 52 3PX 0.34627 53 3PY 0.33901 54 3PZ 0.68627 55 4XX -0.00542 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 7 B 1S 1.99177 62 2S 0.54673 63 2PX 0.63433 64 2PY 0.61140 65 2PZ 0.25162 66 3S 0.24550 67 3PX 0.09928 68 3PY 0.05926 69 3PZ 0.16724 70 4XX 0.02595 71 4YY 0.02929 72 4ZZ -0.02133 73 4XY 0.02979 74 4XZ 0.00820 75 4YZ 0.01362 76 8 H 1S 0.52861 77 2S 0.55225 78 3PX 0.00395 79 3PY 0.00160 80 3PZ 0.00052 81 9 B 1S 1.99177 82 2S 0.54673 83 2PX 0.63433 84 2PY 0.61140 85 2PZ 0.25162 86 3S 0.24550 87 3PX 0.09928 88 3PY 0.05926 89 3PZ 0.16724 90 4XX 0.02595 91 4YY 0.02929 92 4ZZ -0.02133 93 4XY 0.02979 94 4XZ 0.00820 95 4YZ 0.01362 96 10 H 1S 0.52861 97 2S 0.55225 98 3PX 0.00395 99 3PY 0.00160 100 3PZ 0.00052 101 11 B 1S 1.99177 102 2S 0.54673 103 2PX 0.59993 104 2PY 0.64579 105 2PZ 0.25162 106 3S 0.24550 107 3PX 0.03925 108 3PY 0.11928 109 3PZ 0.16724 110 4XX 0.02933 111 4YY 0.02265 112 4ZZ -0.02133 113 4XY 0.03305 114 4XZ 0.01633 115 4YZ 0.00549 116 12 H 1S 0.52861 117 2S 0.55225 118 3PX 0.00042 119 3PY 0.00512 120 3PZ 0.00052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455032 -0.000107 -0.000107 0.356297 0.002234 0.002234 2 H -0.000107 0.455032 -0.000107 0.002234 0.356297 0.002234 3 H -0.000107 -0.000107 0.455032 0.002234 0.002234 0.356297 4 N 0.356297 0.002234 0.002234 6.334757 -0.026490 -0.026490 5 N 0.002234 0.356297 0.002234 -0.026490 6.334757 -0.026490 6 N 0.002234 0.002234 0.356297 -0.026490 -0.026490 6.334757 7 B -0.030033 -0.030033 0.000831 0.460143 0.460143 -0.017061 8 H -0.003441 -0.003441 0.000008 -0.037372 -0.037372 -0.000060 9 B -0.030033 0.000831 -0.030033 0.460143 -0.017061 0.460143 10 H -0.003441 0.000008 -0.003441 -0.037372 -0.000060 -0.037372 11 B 0.000831 -0.030033 -0.030033 -0.017061 0.460143 0.460143 12 H 0.000008 -0.003441 -0.003441 -0.000060 -0.037372 -0.037372 7 8 9 10 11 12 1 H -0.030033 -0.003441 -0.030033 -0.003441 0.000831 0.000008 2 H -0.030033 -0.003441 0.000831 0.000008 -0.030033 -0.003441 3 H 0.000831 0.000008 -0.030033 -0.003441 -0.030033 -0.003441 4 N 0.460143 -0.037372 0.460143 -0.037372 -0.017061 -0.000060 5 N 0.460143 -0.037372 -0.017061 -0.000060 0.460143 -0.037372 6 N -0.017061 -0.000060 0.460143 -0.037372 0.460143 -0.037372 7 B 3.477706 0.383107 -0.008997 0.002914 -0.008997 0.002914 8 H 0.383107 0.779865 0.002914 -0.000098 0.002914 -0.000098 9 B -0.008997 0.002914 3.477706 0.383107 -0.008997 0.002914 10 H 0.002914 -0.000098 0.383107 0.779865 0.002914 -0.000098 11 B -0.008997 0.002914 -0.008997 0.002914 3.477706 0.383107 12 H 0.002914 -0.000098 0.002914 -0.000098 0.383107 0.779865 Mulliken charges: 1 1 H 0.250526 2 H 0.250526 3 H 0.250526 4 N -0.470964 5 N -0.470964 6 N -0.470964 7 B 0.307361 8 H -0.086923 9 B 0.307361 10 H -0.086923 11 B 0.307361 12 H -0.086923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220438 5 N -0.220438 6 N -0.220438 7 B 0.220438 9 B 0.220438 11 B 0.220438 APT charges: 1 1 H 0.189251 2 H 0.189255 3 H 0.189255 4 N -0.820805 5 N -0.820814 6 N -0.820814 7 B 0.838233 8 H -0.206683 9 B 0.838233 10 H -0.206683 11 B 0.838251 12 H -0.206686 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 4 N -0.631554 5 N -0.631558 6 N -0.631558 7 B 0.631549 9 B 0.631549 11 B 0.631565 Electronic spatial extent (au): = 476.2963 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= -33.2515 YY= -33.2515 ZZ= -36.8219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1901 YY= 1.1901 ZZ= -2.3803 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4254 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4254 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9042 YYYY= -303.9042 ZZZZ= -36.6058 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.3014 XXZZ= -61.7631 YYZZ= -61.7631 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977410780775D+02 E-N=-9.594817732506D+02 KE= 2.403791840307D+02 Symmetry A' KE= 1.564917292400D+02 Symmetry A" KE= 8.388745479074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -14.315528 21.954825 2 (E)--O -14.315528 21.954825 3 (A1)--O -14.315525 21.954760 4 (A1)--O -6.746857 10.796671 5 (E)--O -6.746849 10.794933 6 (E)--O -6.746849 10.794933 7 (A1)--O -0.888587 1.825101 8 (E)--O -0.835246 1.979307 9 (E)--O -0.835246 1.979307 10 (A1)--O -0.551498 1.276764 11 (E)--O -0.524527 1.473269 12 (E)--O -0.524527 1.473269 13 (E)--O -0.434232 1.481681 14 (E)--O -0.434232 1.481681 15 (A2)--O -0.432062 1.596655 16 (A1)--O -0.386321 0.902374 17 (A1)--O -0.361378 1.143122 18 (E)--O -0.319778 1.187553 19 (E)--O -0.319778 1.187553 20 (E)--O -0.276005 1.475504 21 (E)--O -0.276005 1.475504 22 (E)--V 0.024234 1.052954 23 (E)--V 0.024234 1.052954 24 (A1)--V 0.089425 1.040093 25 (E)--V 0.118236 1.085610 26 (E)--V 0.118236 1.085610 27 (A1)--V 0.124916 1.392737 28 (A1)--V 0.168959 1.092002 29 (E)--V 0.196434 1.111348 30 (E)--V 0.196434 1.111348 31 (A2)--V 0.242652 0.752507 32 (E)--V 0.271910 1.069747 33 (E)--V 0.271910 1.069747 34 (A1)--V 0.286799 1.027842 35 (E)--V 0.345352 1.608530 36 (E)--V 0.345352 1.608530 37 (A1)--V 0.421041 1.588883 38 (E)--V 0.455205 1.253696 39 (E)--V 0.455205 1.253696 40 (E)--V 0.479080 1.516986 41 (E)--V 0.479080 1.516986 42 (A1)--V 0.500946 1.392832 43 (E)--V 0.553172 2.134314 44 (E)--V 0.553172 2.134314 45 (A1)--V 0.636814 3.006110 46 (A2)--V 0.670088 2.913995 47 (E)--V 0.763885 2.072108 48 (E)--V 0.763885 2.072108 49 (E)--V 0.790083 2.857620 50 (E)--V 0.790083 2.857620 51 (E)--V 0.837976 2.552479 52 (E)--V 0.837976 2.552479 53 (A1)--V 0.874218 1.937257 54 (A1)--V 0.880432 2.876503 55 (A1)--V 0.884886 2.836761 56 (E)--V 0.889081 2.602381 57 (E)--V 0.889081 2.602381 58 (A2)--V 1.020870 2.262287 59 (E)--V 1.071748 2.405978 60 (E)--V 1.071748 2.405978 61 (A2)--V 1.093446 2.039246 62 (A1)--V 1.111436 2.632770 63 (A1)--V 1.128580 2.031889 64 (E)--V 1.209881 2.101346 65 (E)--V 1.209881 2.101346 66 (E)--V 1.247118 2.313590 67 (E)--V 1.247118 2.313590 68 (E)--V 1.308182 2.291230 69 (E)--V 1.308182 2.291230 70 (A1)--V 1.310110 2.176257 71 (E)--V 1.421598 2.746009 72 (E)--V 1.421598 2.746009 73 (A1)--V 1.498315 2.514203 74 (A2)--V 1.662575 3.324660 75 (E)--V 1.744712 3.157804 76 (E)--V 1.744712 3.157804 77 (E)--V 1.802808 3.023962 78 (E)--V 1.802808 3.023962 79 (E)--V 1.848223 2.818524 80 (E)--V 1.848223 2.818524 81 (A1)--V 1.914134 2.886766 82 (E)--V 1.932677 3.311310 83 (E)--V 1.932677 3.311310 84 (A1)--V 1.989137 3.271142 85 (E)--V 2.148616 3.311092 86 (E)--V 2.148616 3.311092 87 (A2)--V 2.299306 3.602915 88 (A1)--V 2.324781 3.123533 89 (E)--V 2.330712 3.547596 90 (E)--V 2.330712 3.547596 91 (E)--V 2.346911 3.140536 92 (E)--V 2.346911 3.140536 93 (A1)--V 2.356888 3.796733 94 (E)--V 2.376954 3.712664 95 (E)--V 2.376954 3.712664 96 (A2)--V 2.441111 3.420397 97 (A2)--V 2.472673 3.627637 98 (E)--V 2.495558 3.782805 99 (E)--V 2.495558 3.782805 100 (E)--V 2.598315 3.553999 101 (E)--V 2.598315 3.553999 102 (E)--V 2.711257 4.140673 103 (E)--V 2.711257 4.140673 104 (A1)--V 2.735286 3.729526 105 (E)--V 2.899944 4.500181 106 (E)--V 2.899944 4.500181 107 (A1)--V 2.900968 4.662184 108 (A2)--V 3.113868 4.565113 109 (E)--V 3.147582 4.607009 110 (E)--V 3.147582 4.607009 111 (A1)--V 3.151915 5.004669 112 (E)--V 3.441527 5.693628 113 (E)--V 3.441527 5.693628 114 (A1)--V 3.566291 6.696377 115 (E)--V 3.629183 7.639430 116 (E)--V 3.629183 7.639430 117 (A1)--V 4.020612 7.867008 118 (E)--V 4.166570 9.794635 119 (E)--V 4.166570 9.794635 120 (A1)--V 4.312230 8.872467 Total kinetic energy from orbitals= 2.403791840307D+02 Exact polarizability: 62.446 0.000 62.445 0.000 0.000 27.640 Approx polarizability: 84.816 0.000 84.816 0.000 0.000 40.287 ******************************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 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 H 1 S Val( 1S) 0.56559 0.16543 2 H 1 S Ryd( 2S) 0.00101 0.62874 3 H 1 px Ryd( 2p) 0.00035 2.51044 4 H 1 py Ryd( 2p) 0.00053 3.09296 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 0.56559 0.16543 7 H 2 S Ryd( 2S) 0.00101 0.62874 8 H 2 px Ryd( 2p) 0.00049 2.94733 9 H 2 py Ryd( 2p) 0.00040 2.65607 10 H 2 pz Ryd( 2p) 0.00039 2.26813 11 H 3 S Val( 1S) 0.56559 0.16543 12 H 3 S Ryd( 2S) 0.00101 0.62874 13 H 3 px Ryd( 2p) 0.00049 2.94733 14 H 3 py Ryd( 2p) 0.00040 2.65607 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 N 4 S Cor( 1S) 1.99943 -14.13066 17 N 4 S Val( 2S) 1.38313 -0.58964 18 N 4 S Ryd( 3S) 0.00034 1.59150 19 N 4 S Ryd( 4S) 0.00002 3.78886 20 N 4 px Val( 2p) 1.60178 -0.28170 21 N 4 px Ryd( 3p) 0.00094 1.15423 22 N 4 py Val( 2p) 1.48632 -0.22350 23 N 4 py Ryd( 3p) 0.00238 1.28112 24 N 4 pz Val( 2p) 1.62706 -0.22320 25 N 4 pz Ryd( 3p) 0.00005 0.82004 26 N 4 dxy Ryd( 3d) 0.00014 2.54191 27 N 4 dxz Ryd( 3d) 0.00004 1.98315 28 N 4 dyz Ryd( 3d) 0.00007 1.94416 29 N 4 dx2y2 Ryd( 3d) 0.00039 2.73116 30 N 4 dz2 Ryd( 3d) 0.00040 2.36142 31 N 5 S Cor( 1S) 1.99943 -14.13066 32 N 5 S Val( 2S) 1.38313 -0.58964 33 N 5 S Ryd( 3S) 0.00034 1.59150 34 N 5 S Ryd( 4S) 0.00002 3.78886 35 N 5 px Val( 2p) 1.51519 -0.23805 36 N 5 px Ryd( 3p) 0.00202 1.24940 37 N 5 py Val( 2p) 1.57292 -0.26715 38 N 5 py Ryd( 3p) 0.00130 1.18595 39 N 5 pz Val( 2p) 1.62706 -0.22320 40 N 5 pz Ryd( 3p) 0.00005 0.82004 41 N 5 dxy Ryd( 3d) 0.00033 2.68385 42 N 5 dxz Ryd( 3d) 0.00006 1.95391 43 N 5 dyz Ryd( 3d) 0.00005 1.97340 44 N 5 dx2y2 Ryd( 3d) 0.00021 2.58923 45 N 5 dz2 Ryd( 3d) 0.00040 2.36142 46 N 6 S Cor( 1S) 1.99943 -14.13066 47 N 6 S Val( 2S) 1.38313 -0.58964 48 N 6 S Ryd( 3S) 0.00034 1.59150 49 N 6 S Ryd( 4S) 0.00002 3.78886 50 N 6 px Val( 2p) 1.51519 -0.23805 51 N 6 px Ryd( 3p) 0.00202 1.24940 52 N 6 py Val( 2p) 1.57292 -0.26715 53 N 6 py Ryd( 3p) 0.00130 1.18595 54 N 6 pz Val( 2p) 1.62706 -0.22320 55 N 6 pz Ryd( 3p) 0.00005 0.82004 56 N 6 dxy Ryd( 3d) 0.00033 2.68385 57 N 6 dxz Ryd( 3d) 0.00006 1.95391 58 N 6 dyz Ryd( 3d) 0.00005 1.97340 59 N 6 dx2y2 Ryd( 3d) 0.00021 2.58923 60 N 6 dz2 Ryd( 3d) 0.00040 2.36142 61 B 7 S Cor( 1S) 1.99917 -6.65191 62 B 7 S Val( 2S) 0.62929 0.06989 63 B 7 S Ryd( 3S) 0.00092 0.77064 64 B 7 S Ryd( 4S) 0.00018 3.14016 65 B 7 px Val( 2p) 0.68987 0.19732 66 B 7 px Ryd( 3p) 0.00366 0.57887 67 B 7 py Val( 2p) 0.54934 0.19361 68 B 7 py Ryd( 3p) 0.00447 0.49247 69 B 7 pz Val( 2p) 0.37015 0.01422 70 B 7 pz Ryd( 3p) 0.00048 0.44323 71 B 7 dxy Ryd( 3d) 0.00150 2.20012 72 B 7 dxz Ryd( 3d) 0.00072 1.52563 73 B 7 dyz Ryd( 3d) 0.00102 1.56182 74 B 7 dx2y2 Ryd( 3d) 0.00177 2.08635 75 B 7 dz2 Ryd( 3d) 0.00050 1.90416 76 H 8 S Val( 1S) 1.07588 0.00981 77 H 8 S Ryd( 2S) 0.00025 0.73761 78 H 8 px Ryd( 2p) 0.00031 2.82173 79 H 8 py Ryd( 2p) 0.00011 2.54011 80 H 8 pz Ryd( 2p) 0.00001 2.22580 81 B 9 S Cor( 1S) 1.99917 -6.65191 82 B 9 S Val( 2S) 0.62929 0.06989 83 B 9 S Ryd( 3S) 0.00092 0.77064 84 B 9 S Ryd( 4S) 0.00018 3.14016 85 B 9 px Val( 2p) 0.68987 0.19732 86 B 9 px Ryd( 3p) 0.00366 0.57887 87 B 9 py Val( 2p) 0.54934 0.19361 88 B 9 py Ryd( 3p) 0.00447 0.49247 89 B 9 pz Val( 2p) 0.37015 0.01422 90 B 9 pz Ryd( 3p) 0.00048 0.44323 91 B 9 dxy Ryd( 3d) 0.00150 2.20012 92 B 9 dxz Ryd( 3d) 0.00072 1.52563 93 B 9 dyz Ryd( 3d) 0.00102 1.56182 94 B 9 dx2y2 Ryd( 3d) 0.00177 2.08635 95 B 9 dz2 Ryd( 3d) 0.00050 1.90416 96 H 10 S Val( 1S) 1.07588 0.00981 97 H 10 S Ryd( 2S) 0.00025 0.73761 98 H 10 px Ryd( 2p) 0.00031 2.82173 99 H 10 py Ryd( 2p) 0.00011 2.54011 100 H 10 pz Ryd( 2p) 0.00001 2.22580 101 B 11 S Cor( 1S) 1.99917 -6.65191 102 B 11 S Val( 2S) 0.62929 0.06989 103 B 11 S Ryd( 3S) 0.00092 0.77064 104 B 11 S Ryd( 4S) 0.00018 3.14016 105 B 11 px Val( 2p) 0.47907 0.19176 106 B 11 px Ryd( 3p) 0.00487 0.44927 107 B 11 py Val( 2p) 0.76014 0.19918 108 B 11 py Ryd( 3p) 0.00326 0.62208 109 B 11 pz Val( 2p) 0.37015 0.01422 110 B 11 pz Ryd( 3p) 0.00048 0.44323 111 B 11 dxy Ryd( 3d) 0.00190 2.02946 112 B 11 dxz Ryd( 3d) 0.00118 1.57992 113 B 11 dyz Ryd( 3d) 0.00057 1.50754 114 B 11 dx2y2 Ryd( 3d) 0.00137 2.25700 115 B 11 dz2 Ryd( 3d) 0.00050 1.90416 116 H 12 S Val( 1S) 1.07588 0.00981 117 H 12 S Ryd( 2S) 0.00025 0.73761 118 H 12 px Ryd( 2p) 0.00001 2.39930 119 H 12 py Ryd( 2p) 0.00042 2.96254 120 H 12 pz Ryd( 2p) 0.00001 2.22580 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43213 0.00000 0.56559 0.00228 0.56787 H 2 0.43213 0.00000 0.56559 0.00228 0.56787 H 3 0.43213 0.00000 0.56559 0.00228 0.56787 N 4 -1.10251 1.99943 6.09830 0.00478 8.10251 N 5 -1.10251 1.99943 6.09830 0.00478 8.10251 N 6 -1.10251 1.99943 6.09830 0.00478 8.10251 B 7 0.74696 1.99917 2.23865 0.01523 4.25304 H 8 -0.07657 0.00000 1.07588 0.00069 1.07657 B 9 0.74696 1.99917 2.23865 0.01523 4.25304 H 10 -0.07657 0.00000 1.07588 0.00069 1.07657 B 11 0.74696 1.99917 2.23865 0.01523 4.25304 H 12 -0.07657 0.00000 1.07588 0.00069 1.07657 ======================================================================= * Total * 0.00000 11.99579 29.93527 0.06894 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93527 ( 99.7842% of 30) Natural Minimal Basis 41.93106 ( 99.8359% of 42) Natural Rydberg Basis 0.06894 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) N 4 [core]2S( 1.38)2p( 4.72) N 5 [core]2S( 1.38)2p( 4.72) N 6 [core]2S( 1.38)2p( 4.72) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 8 1S( 1.08) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 10 1S( 1.08) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 12 1S( 1.08) 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 40.69813 1.30187 6 12 0 3 3 3 0.03 2(2) 1.90 40.69813 1.30187 6 12 0 3 3 3 0.03 3(1) 1.80 41.27957 0.72043 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28378 ( 97.613% of 30) ================== ============================ Total Lewis 41.27957 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67714 ( 1.612% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72043 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 4 ( 28.07%) 0.5298* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.93%) 0.8481* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.8781 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 2. (1.98494) BD ( 1) H 2 - N 5 ( 28.07%) 0.5298* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.93%) 0.8481* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 3. (1.98494) BD ( 1) H 3 - N 6 ( 28.07%) 0.5298* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.93%) 0.8481* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98436) BD ( 1) N 4 - B 7 ( 76.47%) 0.8745* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 0.7071 -0.0001 -0.3381 0.0160 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.7258 -0.0212 0.3934 0.0539 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 5. (1.82091) BD ( 2) N 4 - B 7 ( 88.21%) 0.9392* N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 7 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 -0.0314 0.0000 -0.0574 0.0220 0.0000 0.0000 6. (1.98436) BD ( 1) N 4 - B 9 ( 76.47%) 0.8745* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 0.7071 -0.0001 0.3381 -0.0160 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7258 -0.0212 -0.3934 -0.0539 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 7. (1.98436) BD ( 1) N 5 - B 7 ( 76.47%) 0.8745* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 0.0607 0.0138 0.7814 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.0222 0.0360 -0.8252 -0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0449 -0.0206 8. (1.98436) BD ( 1) N 5 - B 11 ( 76.47%) 0.8745* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 0.6463 -0.0139 0.4433 0.0079 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7036 -0.0573 -0.4319 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 9. (1.82091) BD ( 2) N 5 - B 11 ( 88.21%) 0.9392* N 5 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 -0.0043 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 11 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 -0.0314 0.0000 0.0477 0.0387 0.0000 0.0000 10. (1.98436) BD ( 1) N 6 - B 9 ( 76.47%) 0.8745* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 -0.0607 -0.0138 0.7814 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0222 -0.0360 -0.8252 -0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0449 -0.0206 11. (1.82091) BD ( 2) N 6 - B 9 ( 88.21%) 0.9392* N 6 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 0.0038 0.0028 0.0000 0.0000 ( 11.79%) 0.3433* B 9 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 -0.0314 0.0000 0.0096 -0.0607 0.0000 0.0000 12. (1.98436) BD ( 1) N 6 - B 11 ( 76.47%) 0.8745* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 -0.6463 0.0139 0.4433 0.0079 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.7036 0.0573 -0.4319 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 13. (1.98669) BD ( 1) B 7 - H 8 ( 45.97%) 0.6780* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.6842 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 14. (1.98669) BD ( 1) B 9 - H 10 ( 45.97%) 0.6780* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.6842 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 15. (1.98669) BD ( 1) B 11 - H 12 ( 45.97%) 0.6780* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 16. (1.99943) CR ( 1) N 4 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 17. (1.99943) CR ( 1) N 5 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 18. (1.99943) CR ( 1) N 6 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 19. (1.99917) CR ( 1) B 7 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 20. (1.99917) CR ( 1) B 9 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 21. (1.99917) CR ( 1) B 11 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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.91( 98.48%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.91( 98.48%) 34. (0.00156) RY*( 1) N 4 s( 0.70%)p99.99( 92.50%)d 9.75( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0000 0.0000 0.0039 0.9618 0.0000 0.0000 0.0000 0.0000 0.0000 0.2608 -0.0003 35. (0.00095) RY*( 2) N 4 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 36. (0.00010) RY*( 3) N 4 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0000 0.0000 0.0051 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3779 -0.2071 37. (0.00009) RY*( 4) N 4 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 38. (0.00004) RY*( 5) N 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00003) RY*( 6) N 4 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 40. (0.00002) RY*( 7) N 4 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 41. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 41.88%)d 1.39( 58.12%) 42. (0.00001) RY*( 9) N 4 s( 13.16%)p 0.55( 7.20%)d 6.05( 79.64%) 43. (0.00001) RY*(10) N 4 s( 5.24%)p 0.01( 0.03%)d18.09( 94.73%) 44. (0.00156) RY*( 1) N 5 s( 0.70%)p99.99( 92.50%)d 9.75( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2259 0.0000 0.0000 -0.1304 -0.0003 45. (0.00095) RY*( 2) N 5 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 46. (0.00010) RY*( 3) N 5 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0044 0.0300 -0.0026 -0.0173 0.0000 0.0000 -0.3272 0.0000 0.0000 0.1889 -0.2071 47. (0.00009) RY*( 4) N 5 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 48. (0.00004) RY*( 5) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00003) RY*( 6) N 5 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 50. (0.00002) RY*( 7) N 5 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.21%) 51. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 41.88%)d 1.39( 58.12%) 52. (0.00001) RY*( 9) N 5 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.59%) 53. (0.00001) RY*(10) N 5 s( 5.19%)p 0.01( 0.03%)d18.28( 94.78%) 54. (0.00156) RY*( 1) N 6 s( 0.70%)p99.99( 92.50%)d 9.75( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2259 0.0000 0.0000 -0.1304 -0.0003 55. (0.00095) RY*( 2) N 6 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 56. (0.00010) RY*( 3) N 6 s( 81.31%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 -0.0044 -0.0300 -0.0026 -0.0173 0.0000 0.0000 0.3272 0.0000 0.0000 0.1889 -0.2071 57. (0.00009) RY*( 4) N 6 s( 0.00%)p 1.00( 58.12%)d 0.72( 41.88%) 58. (0.00004) RY*( 5) N 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00003) RY*( 6) N 6 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 60. (0.00002) RY*( 7) N 6 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.21%) 61. (0.00000) RY*( 8) N 6 s( 0.00%)p 1.00( 41.88%)d 1.39( 58.12%) 62. (0.00001) RY*( 9) N 6 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.59%) 63. (0.00001) RY*(10) N 6 s( 5.19%)p 0.01( 0.03%)d18.28( 94.78%) 64. (0.00333) RY*( 1) B 7 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0136 0.0299 -0.0350 -0.7743 -0.0202 -0.4470 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0482 65. (0.00273) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0410 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0113 0.0000 66. (0.00202) RY*( 3) B 7 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 -0.0477 0.0161 0.0000 -0.5074 0.8602 0.0000 0.0000 67. (0.00072) RY*( 4) B 7 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 -0.0257 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2758 0.0000 0.0000 0.1592 0.0303 68. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0089 -0.0499 -0.0155 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 69. (0.00021) RY*( 6) B 7 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1173 0.0039 -0.0677 0.0000 0.0000 -0.2929 0.0000 0.0000 -0.1691 0.0140 70. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.07%)d 0.59( 36.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7942 0.0000 -0.5169 -0.3196 0.0000 0.0000 71. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 72. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 37.05%)d 1.70( 62.95%) 73. (0.00001) RY*(10) B 7 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 74. (0.00025) RY*( 1) H 8 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0304 0.0176 0.0000 75. (0.00001) RY*( 2) H 8 s( 0.12%)p99.99( 99.88%) 76. (0.00001) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 77. (0.00001) RY*( 4) H 8 s( 0.00%)p 1.00(100.00%) 78. (0.00333) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0136 0.0299 0.0350 0.7743 -0.0202 -0.4470 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0482 79. (0.00273) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0410 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0065 0.0000 0.0000 0.0113 0.0000 80. (0.00202) RY*( 3) B 9 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 0.0477 -0.0161 0.0000 0.4913 0.8695 0.0000 0.0000 81. (0.00072) RY*( 4) B 9 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0257 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2758 0.0000 0.0000 0.1592 0.0303 82. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0089 -0.0499 -0.0155 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 83. (0.00021) RY*( 6) B 9 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1173 0.0039 -0.0677 0.0000 0.0000 0.2929 0.0000 0.0000 -0.1691 0.0140 84. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.07%)d 0.59( 36.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7942 0.0000 0.5352 -0.2878 0.0000 0.0000 85. (0.00000) RY*( 8) B 9 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 86. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 37.05%)d 1.70( 62.95%) 87. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 88. (0.00025) RY*( 1) H 10 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0304 0.0176 0.0000 89. (0.00001) RY*( 2) H 10 s( 0.12%)p99.99( 99.88%) 90. (0.00001) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 91. (0.00001) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 92. (0.00333) RY*( 1) B 11 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0052 0.0136 0.0299 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0482 93. (0.00273) RY*( 2) B 11 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 0.0131 0.0000 0.0000 0.0000 0.0000 94. (0.00202) RY*( 3) B 11 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 -0.0477 0.0161 0.0000 0.9987 0.0093 0.0000 0.0000 95. (0.00072) RY*( 4) B 11 s( 86.74%)p 0.03( 3.03%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3184 0.0303 96. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0178 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 97. (0.00021) RY*( 6) B 11 s( 86.70%)p 0.02( 1.84%)d 0.13( 11.46%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1355 0.0000 0.0000 0.0000 0.0000 0.0000 0.3382 0.0140 98. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.07%)d 0.59( 36.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7942 0.0000 -0.0183 0.6074 0.0000 0.0000 99. (0.00000) RY*( 8) B 11 s( 0.00%)p 1.00( 37.05%)d 1.70( 62.95%) 100. (0.00000) RY*( 9) B 11 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 101. (0.00001) RY*(10) B 11 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 102. (0.00025) RY*( 1) H 12 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0351 0.0000 103. (0.00001) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 104. (0.00001) RY*( 3) H 12 s( 0.16%)p99.99( 99.84%) 105. (0.00001) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 106. (0.01232) BD*( 1) H 1 - N 4 ( 71.93%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.07%) -0.5298* N 4 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.8781 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 107. (0.01232) BD*( 1) H 2 - N 5 ( 71.93%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.07%) -0.5298* N 5 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 108. (0.01232) BD*( 1) H 3 - N 6 ( 71.93%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.07%) -0.5298* N 6 s( 22.85%)p 3.37( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.01541) BD*( 1) N 4 - B 7 ( 23.53%) 0.4851* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 -0.7071 0.0001 0.3381 -0.0160 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.7258 0.0212 -0.3934 -0.0539 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 110. (0.17641) BD*( 2) N 4 - B 7 ( 11.79%) 0.3433* N 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 7 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 0.0314 0.0000 0.0574 -0.0220 0.0000 0.0000 111. (0.01541) BD*( 1) N 4 - B 9 ( 23.53%) 0.4851* N 4 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 -0.7071 0.0001 -0.3381 0.0160 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7258 0.0212 0.3934 0.0539 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 112. (0.01541) BD*( 1) N 5 - B 7 ( 23.53%) 0.4851* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 -0.0607 -0.0138 -0.7814 0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 7 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0222 -0.0360 0.8252 0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0449 0.0206 113. (0.01541) BD*( 1) N 5 - B 11 ( 23.53%) 0.4851* N 5 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 -0.6463 0.0139 -0.4433 -0.0079 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7036 0.0573 0.4319 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 114. (0.17641) BD*( 2) N 5 - B 11 ( 11.79%) 0.3433* N 5 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 0.0043 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 11 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 0.0314 0.0000 -0.0477 -0.0387 0.0000 0.0000 115. (0.01541) BD*( 1) N 6 - B 9 ( 23.53%) 0.4851* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6207 -0.0043 0.0001 0.0607 0.0138 -0.7814 0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 9 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.0222 0.0360 0.8252 0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 0.0449 0.0206 116. (0.17641) BD*( 2) N 6 - B 9 ( 11.79%) 0.3433* N 6 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 -0.0038 -0.0028 0.0000 0.0000 ( 88.21%) -0.9392* B 9 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 0.0314 0.0000 -0.0096 0.0607 0.0000 0.0000 117. (0.01541) BD*( 1) N 6 - B 11 ( 23.53%) 0.4851* N 6 s( 38.53%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6207 0.0043 -0.0001 0.6463 -0.0139 -0.4433 -0.0079 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.48%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.7036 -0.0573 0.4319 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 118. (0.00616) BD*( 1) B 7 - H 8 ( 54.03%) 0.7351* B 7 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.6842 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 119. (0.00616) BD*( 1) B 9 - H 10 ( 54.03%) 0.7351* B 9 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.6842 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 120. (0.00616) BD*( 1) B 11 - H 12 ( 54.03%) 0.7351* B 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 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 ======================================================================================== 4. BD ( 1) N 4 - B 7 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 5. BD ( 2) N 4 - B 7 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) N 4 - B 9 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 7. BD ( 1) N 5 - B 7 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 8. BD ( 1) N 5 - B 11 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 9. BD ( 2) N 5 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 6 - B 9 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 2) N 6 - B 9 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 6 - B 11 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 110. BD*( 2) N 4 - B 7 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) N 5 - B 11 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 6 - B 9 90.0 91.4 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) H 1 - N 4 / 64. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 4 / 78. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 4 /109. BD*( 1) N 4 - B 7 1.13 1.12 0.032 1. BD ( 1) H 1 - N 4 /111. BD*( 1) N 4 - B 9 1.13 1.12 0.032 1. BD ( 1) H 1 - N 4 /112. BD*( 1) N 5 - B 7 1.83 1.12 0.040 1. BD ( 1) H 1 - N 4 /115. BD*( 1) N 6 - B 9 1.83 1.12 0.040 2. BD ( 1) H 2 - N 5 / 64. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 / 92. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 5 /109. BD*( 1) N 4 - B 7 1.83 1.12 0.040 2. BD ( 1) H 2 - N 5 /112. BD*( 1) N 5 - B 7 1.13 1.12 0.032 2. BD ( 1) H 2 - N 5 /113. BD*( 1) N 5 - B 11 1.13 1.12 0.032 2. BD ( 1) H 2 - N 5 /117. BD*( 1) N 6 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 / 78. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 6 / 92. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 6 /111. BD*( 1) N 4 - B 9 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 /113. BD*( 1) N 5 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 6 /115. BD*( 1) N 6 - B 9 1.13 1.12 0.032 3. BD ( 1) H 3 - N 6 /117. BD*( 1) N 6 - B 11 1.13 1.12 0.032 4. BD ( 1) N 4 - B 7 / 79. RY*( 2) B 9 1.29 1.11 0.034 4. BD ( 1) N 4 - B 7 /106. BD*( 1) H 1 - N 4 1.64 1.18 0.039 4. BD ( 1) N 4 - B 7 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 4. BD ( 1) N 4 - B 7 /111. BD*( 1) N 4 - B 9 5.01 1.19 0.069 4. BD ( 1) N 4 - B 7 /115. BD*( 1) N 6 - B 9 0.63 1.19 0.024 4. BD ( 1) N 4 - B 7 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 5. BD ( 2) N 4 - B 7 / 23. RY*( 2) H 1 0.74 2.54 0.040 5. BD ( 2) N 4 - B 7 / 80. RY*( 3) B 9 0.95 1.85 0.039 5. BD ( 2) N 4 - B 7 / 84. RY*( 7) B 9 1.17 1.08 0.033 5. BD ( 2) N 4 - B 7 /110. BD*( 2) N 4 - B 7 0.72 0.33 0.014 5. BD ( 2) N 4 - B 7 /116. BD*( 2) N 6 - B 9 37.59 0.33 0.100 6. BD ( 1) N 4 - B 9 / 65. RY*( 2) B 7 1.29 1.11 0.034 6. BD ( 1) N 4 - B 9 /106. BD*( 1) H 1 - N 4 1.64 1.18 0.039 6. BD ( 1) N 4 - B 9 /108. BD*( 1) H 3 - N 6 1.89 1.18 0.042 6. BD ( 1) N 4 - B 9 /109. BD*( 1) N 4 - B 7 5.01 1.19 0.069 6. BD ( 1) N 4 - B 9 /112. BD*( 1) N 5 - B 7 0.63 1.19 0.024 6. BD ( 1) N 4 - B 9 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 7. BD ( 1) N 5 - B 7 / 93. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 5 - B 7 /106. BD*( 1) H 1 - N 4 1.89 1.18 0.042 7. BD ( 1) N 5 - B 7 /107. BD*( 1) H 2 - N 5 1.64 1.18 0.039 7. BD ( 1) N 5 - B 7 /113. BD*( 1) N 5 - B 11 5.01 1.19 0.069 7. BD ( 1) N 5 - B 7 /117. BD*( 1) N 6 - B 11 0.63 1.19 0.024 7. BD ( 1) N 5 - B 7 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 8. BD ( 1) N 5 - B 11 / 65. RY*( 2) B 7 1.29 1.11 0.034 8. BD ( 1) N 5 - B 11 /107. BD*( 1) H 2 - N 5 1.64 1.18 0.039 8. BD ( 1) N 5 - B 11 /108. BD*( 1) H 3 - N 6 1.89 1.18 0.042 8. BD ( 1) N 5 - B 11 /109. BD*( 1) N 4 - B 7 0.63 1.19 0.024 8. BD ( 1) N 5 - B 11 /112. BD*( 1) N 5 - B 7 5.01 1.19 0.069 8. BD ( 1) N 5 - B 11 /118. BD*( 1) B 7 - H 8 1.52 1.20 0.038 9. BD ( 2) N 5 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 9. BD ( 2) N 5 - B 11 / 66. RY*( 3) B 7 0.95 1.85 0.039 9. BD ( 2) N 5 - B 11 / 70. RY*( 7) B 7 1.17 1.08 0.033 9. BD ( 2) N 5 - B 11 /110. BD*( 2) N 4 - B 7 37.59 0.33 0.100 9. BD ( 2) N 5 - B 11 /114. BD*( 2) N 5 - B 11 0.72 0.33 0.014 10. BD ( 1) N 6 - B 9 / 93. RY*( 2) B 11 1.29 1.11 0.034 10. BD ( 1) N 6 - B 9 /106. BD*( 1) H 1 - N 4 1.89 1.18 0.042 10. BD ( 1) N 6 - B 9 /108. BD*( 1) H 3 - N 6 1.64 1.18 0.039 10. BD ( 1) N 6 - B 9 /113. BD*( 1) N 5 - B 11 0.63 1.19 0.024 10. BD ( 1) N 6 - B 9 /117. BD*( 1) N 6 - B 11 5.01 1.19 0.069 10. BD ( 1) N 6 - B 9 /120. BD*( 1) B 11 - H 12 1.52 1.20 0.038 11. BD ( 2) N 6 - B 9 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) N 6 - B 9 / 94. RY*( 3) B 11 0.95 1.85 0.039 11. BD ( 2) N 6 - B 9 / 98. RY*( 7) B 11 1.17 1.08 0.033 11. BD ( 2) N 6 - B 9 /114. BD*( 2) N 5 - B 11 37.59 0.33 0.100 11. BD ( 2) N 6 - B 9 /116. BD*( 2) N 6 - B 9 0.72 0.33 0.014 12. BD ( 1) N 6 - B 11 / 79. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) N 6 - B 11 /107. BD*( 1) H 2 - N 5 1.89 1.18 0.042 12. BD ( 1) N 6 - B 11 /108. BD*( 1) H 3 - N 6 1.64 1.18 0.039 12. BD ( 1) N 6 - B 11 /111. BD*( 1) N 4 - B 9 0.63 1.19 0.024 12. BD ( 1) N 6 - B 11 /115. BD*( 1) N 6 - B 9 5.01 1.19 0.069 12. BD ( 1) N 6 - B 11 /119. BD*( 1) B 9 - H 10 1.52 1.20 0.038 13. BD ( 1) B 7 - H 8 / 34. RY*( 1) N 4 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 / 44. RY*( 1) N 5 0.70 1.88 0.032 13. BD ( 1) B 7 - H 8 /111. BD*( 1) N 4 - B 9 3.39 0.91 0.050 13. BD ( 1) B 7 - H 8 /113. BD*( 1) N 5 - B 11 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 / 34. RY*( 1) N 4 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 / 54. RY*( 1) N 6 0.70 1.88 0.032 14. BD ( 1) B 9 - H 10 /109. BD*( 1) N 4 - B 7 3.39 0.91 0.050 14. BD ( 1) B 9 - H 10 /117. BD*( 1) N 6 - B 11 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 / 44. RY*( 1) N 5 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 / 54. RY*( 1) N 6 0.70 1.88 0.032 15. BD ( 1) B 11 - H 12 /112. BD*( 1) N 5 - B 7 3.39 0.91 0.050 15. BD ( 1) B 11 - H 12 /115. BD*( 1) N 6 - B 9 3.39 0.91 0.050 16. CR ( 1) N 4 / 65. RY*( 2) B 7 1.82 14.56 0.145 16. CR ( 1) N 4 / 79. RY*( 2) B 9 1.82 14.56 0.145 16. CR ( 1) N 4 /109. BD*( 1) N 4 - B 7 0.75 14.64 0.094 16. CR ( 1) N 4 /111. BD*( 1) N 4 - B 9 0.75 14.64 0.094 17. CR ( 1) N 5 / 65. RY*( 2) B 7 1.82 14.56 0.145 17. CR ( 1) N 5 / 93. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 5 /112. BD*( 1) N 5 - B 7 0.75 14.64 0.094 17. CR ( 1) N 5 /113. BD*( 1) N 5 - B 11 0.75 14.64 0.094 18. CR ( 1) N 6 / 79. RY*( 2) B 9 1.82 14.56 0.145 18. CR ( 1) N 6 / 93. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 6 /115. BD*( 1) N 6 - B 9 0.75 14.64 0.094 18. CR ( 1) N 6 /117. BD*( 1) N 6 - B 11 0.75 14.64 0.094 19. CR ( 1) B 7 /106. BD*( 1) H 1 - N 4 0.95 7.14 0.074 19. CR ( 1) B 7 /107. BD*( 1) H 2 - N 5 0.95 7.14 0.074 19. CR ( 1) B 7 /111. BD*( 1) N 4 - B 9 2.03 7.16 0.108 19. CR ( 1) B 7 /113. BD*( 1) N 5 - B 11 2.03 7.16 0.108 20. CR ( 1) B 9 /106. BD*( 1) H 1 - N 4 0.95 7.14 0.074 20. CR ( 1) B 9 /108. BD*( 1) H 3 - N 6 0.95 7.14 0.074 20. CR ( 1) B 9 /109. BD*( 1) N 4 - B 7 2.03 7.16 0.108 20. CR ( 1) B 9 /117. BD*( 1) N 6 - B 11 2.03 7.16 0.108 21. CR ( 1) B 11 /107. BD*( 1) H 2 - N 5 0.95 7.14 0.074 21. CR ( 1) B 11 /108. BD*( 1) H 3 - N 6 0.95 7.14 0.074 21. CR ( 1) B 11 /112. BD*( 1) N 5 - B 7 2.03 7.16 0.108 21. CR ( 1) B 11 /115. BD*( 1) N 6 - B 9 2.03 7.16 0.108 110. BD*( 2) N 4 - B 7 / 66. RY*( 3) B 7 0.52 1.51 0.084 110. BD*( 2) N 4 - B 7 / 70. RY*( 7) B 7 1.60 0.75 0.104 114. BD*( 2) N 5 - B 11 / 94. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 5 - B 11 / 98. RY*( 7) B 11 1.60 0.75 0.104 116. BD*( 2) N 6 - B 9 / 80. RY*( 3) B 9 0.52 1.51 0.084 116. BD*( 2) N 6 - B 9 / 84. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 4 1.98494 -0.61507 112(v),115(v),109(g),111(g) 64(v),78(v) 2. BD ( 1) H 2 - N 5 1.98494 -0.61507 109(v),117(v),112(g),113(g) 64(v),92(v) 3. BD ( 1) H 3 - N 6 1.98494 -0.61507 111(v),113(v),115(g),117(g) 78(v),92(v) 4. BD ( 1) N 4 - B 7 1.98436 -0.68877 111(g),107(v),106(g),119(v) 79(v),115(v) 5. BD ( 2) N 4 - B 7 1.82091 -0.27147 116(v),84(v),80(v),23(v) 110(g) 6. BD ( 1) N 4 - B 9 1.98436 -0.68877 109(g),108(v),106(g),118(v) 65(v),112(v) 7. BD ( 1) N 5 - B 7 1.98436 -0.68877 113(g),106(v),107(g),120(v) 93(v),117(v) 8. BD ( 1) N 5 - B 11 1.98436 -0.68877 112(g),108(v),107(g),118(v) 65(v),109(v) 9. BD ( 2) N 5 - B 11 1.82091 -0.27147 110(v),70(v),66(v),27(v) 114(g) 10. BD ( 1) N 6 - B 9 1.98436 -0.68877 117(g),106(v),108(g),120(v) 93(v),113(v) 11. BD ( 2) N 6 - B 9 1.82091 -0.27147 114(v),98(v),94(v),31(v) 116(g) 12. BD ( 1) N 6 - B 11 1.98436 -0.68877 115(g),107(v),108(g),119(v) 79(v),111(v) 13. BD ( 1) B 7 - H 8 1.98669 -0.40370 111(v),113(v),34(v),44(v) 14. BD ( 1) B 9 - H 10 1.98669 -0.40370 109(v),117(v),34(v),54(v) 15. BD ( 1) B 11 - H 12 1.98669 -0.40370 112(v),115(v),44(v),54(v) 16. CR ( 1) N 4 1.99943 -14.13100 65(v),79(v),109(g),111(g) 17. CR ( 1) N 5 1.99943 -14.13100 65(v),93(v),112(g),113(g) 18. CR ( 1) N 6 1.99943 -14.13100 79(v),93(v),115(g),117(g) 19. CR ( 1) B 7 1.99917 -6.65254 111(v),113(v),106(v),107(v) 20. CR ( 1) B 9 1.99917 -6.65254 109(v),117(v),106(v),108(v) 21. CR ( 1) B 11 1.99917 -6.65254 112(v),115(v),107(v),108(v) 22. RY*( 1) H 1 0.00102 0.69888 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51044 25. RY*( 4) H 1 0.00001 3.01255 26. RY*( 1) H 2 0.00102 0.69888 27. RY*( 2) H 2 0.00039 2.26813 28. RY*( 3) H 2 0.00035 2.51044 29. RY*( 4) H 2 0.00001 3.01255 30. RY*( 1) H 3 0.00102 0.69888 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51044 33. RY*( 4) H 3 0.00001 3.01255 34. RY*( 1) N 4 0.00156 1.47224 35. RY*( 2) N 4 0.00095 1.19006 36. RY*( 3) N 4 0.00010 2.12528 37. RY*( 4) N 4 0.00009 1.25253 38. RY*( 5) N 4 0.00004 1.98311 39. RY*( 6) N 4 0.00003 2.50528 40. RY*( 7) N 4 0.00002 3.43823 41. RY*( 8) N 4 0.00000 1.51161 42. RY*( 9) N 4 0.00001 2.49524 43. RY*( 10) N 4 0.00001 2.22233 44. RY*( 1) N 5 0.00156 1.47224 45. RY*( 2) N 5 0.00095 1.19006 46. RY*( 3) N 5 0.00010 2.12528 47. RY*( 4) N 5 0.00009 1.25253 48. RY*( 5) N 5 0.00004 1.98311 49. RY*( 6) N 5 0.00003 2.50528 50. RY*( 7) N 5 0.00002 3.44156 51. RY*( 8) N 5 0.00000 1.51161 52. RY*( 9) N 5 0.00001 2.49077 53. RY*( 10) N 5 0.00001 2.22347 54. RY*( 1) N 6 0.00156 1.47224 55. RY*( 2) N 6 0.00095 1.19006 56. RY*( 3) N 6 0.00010 2.12528 57. RY*( 4) N 6 0.00009 1.25253 58. RY*( 5) N 6 0.00004 1.98311 59. RY*( 6) N 6 0.00003 2.50528 60. RY*( 7) N 6 0.00002 3.44156 61. RY*( 8) N 6 0.00000 1.51161 62. RY*( 9) N 6 0.00001 2.49077 63. RY*( 10) N 6 0.00001 2.22347 64. RY*( 1) B 7 0.00333 0.91875 65. RY*( 2) B 7 0.00273 0.42617 66. RY*( 3) B 7 0.00202 1.57591 67. RY*( 4) B 7 0.00072 0.92309 68. RY*( 5) B 7 0.00042 2.00885 69. RY*( 6) B 7 0.00021 2.77988 70. RY*( 7) B 7 0.00012 0.81216 71. RY*( 8) B 7 0.00000 2.16714 72. RY*( 9) B 7 0.00000 1.14202 73. RY*( 10) B 7 0.00001 1.89090 74. RY*( 1) H 8 0.00025 0.73528 75. RY*( 2) H 8 0.00001 2.82156 76. RY*( 3) H 8 0.00001 2.53994 77. RY*( 4) H 8 0.00001 2.22580 78. RY*( 1) B 9 0.00333 0.91875 79. RY*( 2) B 9 0.00273 0.42617 80. RY*( 3) B 9 0.00202 1.57591 81. RY*( 4) B 9 0.00072 0.92309 82. RY*( 5) B 9 0.00042 2.00885 83. RY*( 6) B 9 0.00021 2.77988 84. RY*( 7) B 9 0.00012 0.81216 85. RY*( 8) B 9 0.00000 2.16714 86. RY*( 9) B 9 0.00000 1.14202 87. RY*( 10) B 9 0.00001 1.89090 88. RY*( 1) H 10 0.00025 0.73528 89. RY*( 2) H 10 0.00001 2.82156 90. RY*( 3) H 10 0.00001 2.53994 91. RY*( 4) H 10 0.00001 2.22580 92. RY*( 1) B 11 0.00333 0.91875 93. RY*( 2) B 11 0.00273 0.42617 94. RY*( 3) B 11 0.00202 1.57591 95. RY*( 4) B 11 0.00072 0.92309 96. RY*( 5) B 11 0.00042 2.00885 97. RY*( 6) B 11 0.00021 2.77988 98. RY*( 7) B 11 0.00012 0.81216 99. RY*( 8) B 11 0.00000 1.14202 100. RY*( 9) B 11 0.00000 2.16951 101. RY*( 10) B 11 0.00001 1.88853 102. RY*( 1) H 12 0.00025 0.73528 103. RY*( 2) H 12 0.00001 2.39930 104. RY*( 3) H 12 0.00001 2.96219 105. RY*( 4) H 12 0.00001 2.22580 106. BD*( 1) H 1 - N 4 0.01232 0.49161 107. BD*( 1) H 2 - N 5 0.01232 0.49161 108. BD*( 1) H 3 - N 6 0.01232 0.49161 109. BD*( 1) N 4 - B 7 0.01541 0.50515 110. BD*( 2) N 4 - B 7 0.17641 0.06320 116(v),114(v),70(g),66(g) 111. BD*( 1) N 4 - B 9 0.01541 0.50515 112. BD*( 1) N 5 - B 7 0.01541 0.50515 113. BD*( 1) N 5 - B 11 0.01541 0.50515 114. BD*( 2) N 5 - B 11 0.17641 0.06320 116(v),110(v),98(g),94(g) 115. BD*( 1) N 6 - B 9 0.01541 0.50515 116. BD*( 2) N 6 - B 9 0.17641 0.06320 114(v),110(v),84(g),80(g) 117. BD*( 1) N 6 - B 11 0.01541 0.50515 118. BD*( 1) B 7 - H 8 0.00616 0.50906 119. BD*( 1) B 9 - H 10 0.00616 0.50906 120. BD*( 1) B 11 - H 12 0.00616 0.50906 ------------------------------- Total Lewis 41.27957 ( 98.2847%) Valence non-Lewis 0.67714 ( 1.6122%) Rydberg non-Lewis 0.04329 ( 0.1031%) ------------------------------- 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 --- -0.0045 -0.0033 -0.0031 5.3417 5.3626 5.9709 Low frequencies --- 289.8780 289.8786 404.4105 Diagonal vibrational polarizability: 7.3694077 7.3692114 14.1750201 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 289.8776 289.8783 404.4105 Red. masses -- 2.9300 2.9300 1.9289 Frc consts -- 0.1451 0.1451 0.1859 IR Inten -- 0.0000 0.0000 23.8183 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 -0.16 2 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 -0.16 3 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 -0.16 4 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 0.13 5 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 6 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 0.13 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.10 8 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.53 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.10 10 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 -0.53 11 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 -0.53 4 5 6 E E E Frequencies -- 525.0166 525.0185 709.2390 Red. masses -- 6.4545 6.4545 1.1569 Frc consts -- 1.0482 1.0483 0.3429 IR Inten -- 0.6376 0.6380 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.35 0.00 0.17 0.09 0.00 0.00 0.00 -0.21 2 1 -0.16 0.24 0.00 0.28 -0.02 0.00 0.00 0.00 -0.57 3 1 -0.01 0.20 0.00 0.32 0.13 0.00 0.00 0.00 0.77 4 7 0.05 0.35 0.00 -0.17 0.09 0.00 0.00 0.00 0.02 5 7 -0.29 0.02 0.00 0.16 -0.24 0.00 0.00 0.00 0.05 6 7 0.17 -0.10 0.00 0.28 0.22 0.00 0.00 0.00 -0.07 7 5 -0.14 0.06 0.00 -0.28 -0.20 0.00 0.00 0.00 0.05 8 1 0.04 -0.26 0.00 -0.33 -0.12 0.00 0.00 0.00 -0.13 9 5 0.27 -0.05 0.00 -0.17 0.21 0.00 0.00 0.00 -0.04 10 1 0.13 -0.28 0.00 -0.31 -0.03 0.00 0.00 0.00 0.09 11 5 -0.03 -0.35 0.00 0.13 -0.09 0.00 0.00 0.00 -0.01 12 1 0.07 -0.34 0.00 -0.24 -0.09 0.00 0.00 0.00 0.03 7 8 9 E A1 A1 Frequencies -- 709.2393 732.0077 864.4138 Red. masses -- 1.1569 1.2598 7.4061 Frc consts -- 0.3429 0.3977 3.2605 IR Inten -- 0.0000 60.8269 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 2 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 -0.21 0.00 4 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 5 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 6 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 10 11 12 E E A1 Frequencies -- 928.5866 928.5879 937.5558 Red. masses -- 1.4791 1.4791 1.4567 Frc consts -- 0.7514 0.7514 0.7544 IR Inten -- 0.0000 0.0000 235.2060 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 -0.27 2 1 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.27 3 1 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.27 4 7 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.06 5 7 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.06 6 7 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 7 5 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.10 8 1 0.00 0.00 -0.20 0.00 0.00 -0.75 0.00 0.00 0.49 9 5 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.10 10 1 0.00 0.00 -0.55 0.00 0.00 0.55 0.00 0.00 0.49 11 5 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.10 12 1 0.00 0.00 0.75 0.00 0.00 0.20 0.00 0.00 0.49 13 14 15 ?A ?A ?A Frequencies -- 945.0766 945.0775 945.0971 Red. masses -- 1.6508 1.6508 5.7025 Frc consts -- 0.8687 0.8687 3.0010 IR Inten -- 0.0032 0.0032 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.09 0.00 0.32 -0.02 0.00 0.01 0.00 0.00 2 1 0.18 0.17 0.00 0.05 0.23 0.00 0.02 0.02 0.00 3 1 -0.18 0.26 0.00 -0.03 -0.12 0.00 -0.02 0.00 0.00 4 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 5 7 0.07 0.00 0.00 -0.04 0.06 0.00 -0.01 0.01 0.00 6 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 7 5 -0.09 0.07 0.00 -0.10 -0.09 0.00 0.33 0.20 0.00 8 1 -0.38 0.56 0.00 -0.02 -0.24 0.00 0.34 0.23 0.00 9 5 0.12 0.02 0.00 -0.04 0.11 0.00 -0.34 0.20 0.00 10 1 0.34 0.39 0.00 0.16 0.47 0.00 -0.34 0.25 0.00 11 5 -0.03 -0.12 0.00 0.11 -0.03 0.00 0.00 -0.40 0.00 12 1 -0.17 -0.13 0.00 0.68 -0.03 0.00 0.03 -0.43 0.00 16 17 18 A2 E E Frequencies -- 1052.5520 1080.6771 1080.6777 Red. masses -- 1.0303 1.2567 1.2567 Frc consts -- 0.6725 0.8647 0.8647 IR Inten -- 0.0000 0.2046 0.2047 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.00 0.00 -0.16 -0.03 0.00 0.59 -0.01 0.00 2 1 -0.15 -0.26 0.00 0.24 0.36 0.00 0.20 0.39 0.00 3 1 -0.15 0.26 0.00 -0.31 0.51 0.00 0.05 -0.16 0.00 4 7 0.02 0.00 0.00 -0.02 -0.03 0.00 0.09 -0.01 0.00 5 7 -0.01 -0.02 0.00 0.06 0.05 0.00 0.01 0.07 0.00 6 7 -0.01 0.02 0.00 -0.05 0.07 0.00 -0.02 -0.04 0.00 7 5 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.05 -0.02 0.00 8 1 -0.25 0.43 0.00 0.24 -0.44 0.00 -0.11 0.09 0.00 9 5 0.00 0.01 0.00 0.02 -0.03 0.00 -0.04 0.00 0.00 10 1 -0.25 -0.43 0.00 -0.15 -0.34 0.00 -0.21 -0.30 0.00 11 5 -0.01 0.00 0.00 0.01 -0.05 0.00 -0.02 -0.01 0.00 12 1 0.49 0.00 0.00 0.13 -0.05 0.00 -0.50 -0.01 0.00 19 20 21 A2 A2 E Frequencies -- 1245.9064 1313.6266 1400.3317 Red. masses -- 4.2868 1.4753 1.9431 Frc consts -- 3.9206 1.4999 2.2449 IR Inten -- 0.0000 0.0000 9.9799 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.00 0.00 0.51 0.00 0.00 0.16 -0.09 0.00 2 1 0.19 0.33 0.00 -0.26 -0.44 0.00 -0.16 -0.41 0.00 3 1 0.19 -0.33 0.00 -0.26 0.44 0.00 0.27 -0.52 0.00 4 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.08 0.00 5 7 0.07 0.13 0.00 0.05 0.09 0.00 0.08 0.02 0.00 6 7 0.07 -0.13 0.00 0.05 -0.09 0.00 -0.05 0.05 0.00 7 5 0.14 -0.25 0.00 0.01 -0.01 0.00 -0.11 0.16 0.00 8 1 -0.14 0.25 0.00 0.12 -0.21 0.00 0.20 -0.40 0.00 9 5 0.14 0.25 0.00 0.01 0.01 0.00 0.12 0.10 0.00 10 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.10 -0.32 0.00 11 5 -0.29 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.07 0.00 12 1 0.29 0.00 0.00 -0.25 0.00 0.00 0.12 -0.10 0.00 22 23 24 E E E Frequencies -- 1400.3337 1492.3023 1492.3027 Red. masses -- 1.9431 4.2627 4.2627 Frc consts -- 2.2450 5.5930 5.5930 IR Inten -- 9.9845 495.1703 495.1641 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 0.02 0.00 -0.58 0.02 0.00 0.16 0.09 0.00 2 1 0.27 0.34 0.00 -0.16 -0.40 0.00 -0.27 -0.34 0.00 3 1 0.15 -0.09 0.00 0.00 0.18 0.00 0.31 -0.49 0.00 4 7 -0.07 0.02 0.00 0.27 0.02 0.00 -0.07 0.09 0.00 5 7 0.02 -0.07 0.00 0.16 0.14 0.00 0.04 0.21 0.00 6 7 0.06 0.06 0.00 0.12 -0.02 0.00 -0.12 0.25 0.00 7 5 0.04 0.08 0.00 -0.18 -0.02 0.00 0.09 -0.25 0.00 8 1 0.15 -0.05 0.00 -0.13 -0.15 0.00 -0.17 0.19 0.00 9 5 -0.02 -0.15 0.00 -0.20 -0.10 0.00 0.01 -0.22 0.00 10 1 0.23 0.25 0.00 -0.03 0.23 0.00 0.21 0.09 0.00 11 5 -0.19 0.02 0.00 -0.26 -0.04 0.00 0.07 -0.17 0.00 12 1 0.45 0.03 0.00 0.24 -0.05 0.00 -0.07 -0.19 0.00 25 26 27 E E A1 Frequencies -- 2637.4328 2637.4333 2647.3899 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5028 4.5028 4.5462 IR Inten -- 284.3731 284.3787 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.02 0.01 0.00 -0.06 -0.04 0.00 -0.05 -0.03 0.00 8 1 -0.18 -0.10 0.00 0.68 0.39 0.00 0.50 0.29 0.00 9 5 -0.05 0.03 0.00 -0.05 0.03 0.00 0.05 -0.03 0.00 10 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 0.00 11 5 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 12 1 0.00 -0.78 0.00 0.00 0.21 0.00 0.00 -0.57 0.00 28 29 30 A1 E E Frequencies -- 3643.1908 3645.0060 3645.0060 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4210 8.4240 8.4240 IR Inten -- 0.0000 40.1573 40.1587 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 2 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 3 1 -0.50 -0.29 0.00 0.18 0.10 0.00 0.68 0.39 0.00 4 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 5 7 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 6 7 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 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 -- 342.56324 342.56324 685.12649 X 0.86091 -0.50875 0.00000 Y 0.50875 0.86091 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26834 5.26834 2.63417 Zero-point vibrational energy 245792.2 (Joules/Mol) 58.74575 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 417.07 417.07 581.86 755.38 755.38 (Kelvin) 1020.44 1020.44 1053.19 1243.70 1336.03 1336.03 1348.93 1359.75 1359.75 1359.78 1514.39 1554.85 1554.85 1792.58 1890.01 2014.76 2014.77 2147.09 2147.09 3794.67 3794.67 3809.00 5241.73 5244.34 5244.34 Zero-point correction= 0.093617 (Hartree/Particle) Thermal correction to Energy= 0.098827 Thermal correction to Enthalpy= 0.099771 Thermal correction to Gibbs Free Energy= 0.066529 Sum of electronic and zero-point Energies= -242.590981 Sum of electronic and thermal Energies= -242.585771 Sum of electronic and thermal Enthalpies= -242.584827 Sum of electronic and thermal Free Energies= -242.618069 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.015 20.442 69.964 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.706 Vibrational 60.238 14.480 7.165 Vibration 1 0.686 1.693 1.475 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.250426D-30 -30.601320 -70.462143 Total V=0 0.288114D+13 12.459564 28.689207 Vib (Bot) 0.257911D-42 -42.588530 -98.063714 Vib (Bot) 1 0.659748D+00 -0.180622 -0.415898 Vib (Bot) 2 0.659746D+00 -0.180623 -0.415900 Vib (Bot) 3 0.439304D+00 -0.357235 -0.822564 Vib (Bot) 4 0.306029D+00 -0.514238 -1.184076 Vib (Bot) 5 0.306027D+00 -0.514240 -1.184082 Vib (V=0) 0.296725D+01 0.472354 1.087636 Vib (V=0) 1 0.132781D+01 0.123135 0.283530 Vib (V=0) 2 0.132781D+01 0.123135 0.283529 Vib (V=0) 3 0.116557D+01 0.066540 0.153213 Vib (V=0) 4 0.108622D+01 0.035918 0.082704 Vib (V=0) 5 0.108622D+01 0.035917 0.082703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338338D+05 4.529351 10.429217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000039602 0.000000000 2 1 0.000034297 -0.000019801 0.000000000 3 1 -0.000034297 -0.000019801 0.000000000 4 7 0.000000000 -0.000406034 0.000000000 5 7 -0.000351635 0.000203017 0.000000000 6 7 0.000351635 0.000203017 0.000000000 7 5 0.000383886 0.000221637 0.000000000 8 1 -0.000122262 -0.000070588 0.000000000 9 5 -0.000383886 0.000221637 0.000000000 10 1 0.000122262 -0.000070588 0.000000000 11 5 0.000000000 -0.000443273 0.000000000 12 1 0.000000000 0.000141176 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443273 RMS 0.000178618 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 --- 0.00864 0.00864 0.01379 0.02648 0.03936 Eigenvalues --- 0.03936 0.04352 0.04713 0.04713 0.05456 Eigenvalues --- 0.05456 0.08136 0.08136 0.13838 0.16588 Eigenvalues --- 0.16588 0.17009 0.17468 0.22401 0.32840 Eigenvalues --- 0.32840 0.59993 0.59993 0.71438 0.74277 Eigenvalues --- 0.99767 0.99767 1.15250 1.15250 1.15475 Angle between quadratic step and forces= 39.67 degrees. ClnCor: largest displacement from symmetrization is 8.71D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.57228 0.00004 0.00000 -0.00072 -0.00072 4.57156 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95971 0.00003 0.00000 -0.00063 -0.00063 3.95909 Y2 -2.28614 -0.00002 0.00000 0.00036 0.00036 -2.28578 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.95971 -0.00003 0.00000 0.00063 0.00063 -3.95909 Y3 -2.28614 -0.00002 0.00000 0.00036 0.00036 -2.28578 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 2.66438 -0.00041 0.00000 -0.00088 -0.00088 2.66350 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.30742 -0.00035 0.00000 -0.00076 -0.00076 2.30666 Y5 -1.33219 0.00020 0.00000 0.00044 0.00044 -1.33175 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.30742 0.00035 0.00000 0.00076 0.00076 -2.30666 Y6 -1.33219 0.00020 0.00000 0.00044 0.00044 -1.33175 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.37364 0.00038 0.00000 0.00068 0.00068 2.37432 Y7 1.37042 0.00022 0.00000 0.00039 0.00039 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.33011 -0.00012 0.00000 0.00010 0.00010 4.33020 Y8 2.49999 -0.00007 0.00000 0.00006 0.00006 2.50004 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.37364 -0.00038 0.00000 -0.00068 -0.00068 -2.37432 Y9 1.37042 0.00022 0.00000 0.00039 0.00039 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -4.33011 0.00012 0.00000 -0.00010 -0.00010 -4.33020 Y10 2.49999 -0.00007 0.00000 0.00006 0.00006 2.50004 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.74084 -0.00044 0.00000 -0.00078 -0.00078 -2.74162 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -4.99998 0.00014 0.00000 -0.00011 -0.00011 -5.00009 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-9.908426D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|B3H6N3|HC2616|24 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultrafine||Borazine Freq||0,1|H,0.,2.419549,0.|H,2.09539 08791,-1.2097744643,0.|H,-2.0953908791,-1.2097744643,0.|N,0.,1.409928, 0.|N,1.2210334449,-0.7049639643,0.|N,-1.2210334449,-0.7049639643,0.|B, 1.256074886,0.7251951974,0.|H,2.2913940145,1.3229369749,0.|B,-1.256074 886,0.7251951974,0.|H,-2.2913940145,1.3229369749,0.|B,0.,-1.4503903233 ,0.|H,0.,-2.6458738784,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-242 .6845982|RMSD=3.578e-009|RMSF=1.786e-004|ZeroPoint=0.0936173|Thermal=0 .0988272|Dipole=0.,0.,0.|DipoleDeriv=0.1822015,0.,0.,0.,0.1280939,0.,0 .,0.,0.2574569,0.1416228,0.0234309,0.,0.0234271,0.1686794,0.,0.,0.,0.2 574634,0.1416228,-0.0234309,0.,-0.0234271,0.1686794,0.,0.,0.,0.2574634 ,-1.3275902,0.,0.,0.,-0.6499238,0.,0.,0.,-0.4849001,-0.8193528,-0.2934 363,0.,-0.2934279,-1.1581805,0.,0.,0.,-0.4849074,-0.8193528,0.2934363, 0.,0.2934279,-1.1581805,0.,0.,0.,-0.4849074,1.0320014,-0.0850503,0.,-0 .0850866,1.1302103,0.,0.,0.,0.3524867,-0.3058869,-0.1011092,0.,-0.1011 102,-0.1891178,0.,0.,0.,-0.1250457,1.0320014,0.0850503,0.,0.0850866,1. 1302103,0.,0.,0.,0.3524867,-0.3058869,0.1011092,0.,0.1011102,-0.189117 8,0.,0.,0.,-0.1250457,1.1793575,0.0000133,0.,-0.0000048,0.9828992,0.,0 .,0.,0.3524956,-0.1307459,-0.0000036,0.,-0.0000041,-0.3642615,0.,0.,0. ,-0.1250497|Polar=62.4457732,0.,62.445379,0.,0.,27.6396081|PG=C03V [3S GV(B1H2N1)]|NImag=0||0.05522806,0.,0.47339517,0.,0.,0.01855062,0.00011 891,-0.00035793,0.,0.36885339,0.00138509,-0.00047413,0.,-0.18107167,0. 15976983,0.,0.,0.00127889,0.,0.,0.01855062,0.00011891,0.00035793,0.,-0 .00077064,-0.00087151,0.,0.36885339,-0.00138509,-0.00047413,0.,0.00087 151,0.00041543,0.,0.18107167,0.15976983,0.,0.,0.00127889,0.,0.,0.00127 889,0.,0.,0.01855062,-0.05929061,0.,0.,0.00222883,-0.00115258,0.,0.002 22883,0.00115258,0.,0.59807231,0.,-0.45534293,0.,-0.00069767,-0.005905 56,0.,0.00069767,-0.00590556,0.,0.,0.77257083,0.,0.,-0.01929497,0.,0., 0.00436233,0.,0.,0.00436233,0.,0.,0.07165712,-0.00467314,0.00328719,0. ,-0.35632985,0.17149569,0.,-0.00307078,0.00375740,0.,0.02212298,0.0320 0033,0.,0.72894620,0.00283228,0.00099642,0.,0.17149569,-0.15830369,0., 0.00421231,-0.00060595,0.,0.04940154,-0.02487441,0.,-0.07556007,0.6416 9694,0.,0.,0.00436233,0.,0.,-0.01929497,0.,0.,0.00436233,0.,0.,0.00800 900,0.,0.,0.07165712,-0.00467314,-0.00328719,0.,-0.00307078,-0.0037574 0,0.,-0.35632985,-0.17149569,0.,0.02212298,-0.03200033,0.,-0.04837310, -0.00870061,0.,0.72894620,-0.00283228,0.00099642,0.,-0.00421231,-0.000 60595,0.,-0.17149569,-0.15830369,0.,-0.04940154,-0.02487441,0.,0.00870 061,0.04562168,0.,0.07556007,0.64169694,0.,0.,0.00436233,0.,0.,0.00436 233,0.,0.,-0.01929497,0.,0.,0.00800900,0.,0.,0.00800900,0.,0.,0.071657 12,0.00699642,-0.00528452,0.,0.00245825,0.02866617,0.,-0.00017641,0.00 124097,0.,-0.25240946,0.09779414,0.,-0.10288188,-0.03562820,0.,-0.0092 6536,0.02118565,0.,0.55071473,0.02604613,-0.01104084,0.,-0.00266483,-0 .00650289,0.,0.00124087,-0.00160931,0.,0.05070144,-0.13877364,0.,0.011 46576,-0.28830273,0.,0.02118515,-0.03372759,0.,0.00982227,0.53938038,0 .,0.,-0.00190343,0.,0.,-0.00190332,0.,0.,-0.00035859,0.,0.,-0.04751767 ,0.,0.,-0.04751772,0.,0.,-0.00396194,0.,0.,0.13283464,0.00066158,-0.00 069433,0.,0.00010631,-0.00120699,0.,0.00007316,-0.00006210,0.,-0.01987 161,-0.01038130,0.,0.00352018,-0.00046291,0.,0.00027190,-0.00159616,0. ,-0.17938780,-0.07764857,0.,0.19423133,-0.00152755,0.00120392,0.,-0.00 037364,0.00175925,0.,-0.00006212,0.00014488,0.,0.01304206,0.00978132,0 .,-0.02388665,-0.01361014,0.,-0.00159601,0.00211471,0.,-0.07764803,-0. 08972870,0.,0.08702414,0.09374461,0.,0.,-0.00290812,0.,0.,-0.00290815, 0.,0.,-0.00055644,0.,0.,0.01119057,0.,0.,0.01119050,0.,0.,-0.00048855, 0.,0.,-0.04297759,0.,0.,0.02105033,0.00699642,0.00528451,0.,-0.0001764 1,-0.00124097,0.,0.00245825,-0.02866617,0.,-0.25240946,-0.09779414,0., -0.00926536,-0.02118565,0.,-0.10288188,0.03562820,0.,-0.03936245,0.016 79794,0.,0.00112287,0.00073214,0.,0.55071473,-0.02604613,-0.01104084,0 .,-0.00124087,-0.00160931,0.,0.00266483,-0.00650289,0.,-0.05070144,-0. 13877364,0.,-0.02118515,-0.03372759,0.,-0.01146576,-0.28830273,0.,-0.0 1679794,0.04829768,0.,0.00452576,-0.00292835,0.,-0.00982227,0.53938038 ,0.,0.,-0.00190343,0.,0.,-0.00035859,0.,0.,-0.00190332,0.,0.,-0.047517 67,0.,0.,-0.00396194,0.,0.,-0.04751772,0.,0.,0.00296285,0.,0.,0.003689 86,0.,0.,0.13283464,0.00066158,0.00069433,0.,0.00007316,0.00006210,0., 0.00010631,0.00120699,0.,-0.01987161,0.01038130,0.,0.00027190,0.001596 17,0.,0.00352018,0.00046291,0.,0.00112287,-0.00452576,0.,-0.00112469,0 .00045972,0.,-0.17938780,0.07764857,0.,0.19423133,0.00152755,0.0012039 2,0.,0.00006212,0.00014488,0.,0.00037364,0.00175925,0.,-0.01304206,0.0 0978132,0.,0.00159601,0.00211471,0.,0.02388665,-0.01361014,0.,-0.00073 214,-0.00292835,0.,-0.00045972,0.00042238,0.,0.07764803,-0.08972870,0. ,-0.08702414,0.09374461,0.,0.,-0.00290812,0.,0.,-0.00055644,0.,0.,-0.0 0290815,0.,0.,0.01119057,0.,0.,-0.00048855,0.,0.,0.01119050,0.,0.,0.00 368986,0.,0.,-0.00048604,0.,0.,-0.04297759,0.,0.,0.02105033,-0.0023257 6,0.00000006,0.,-0.01552157,-0.01304537,0.,-0.01552152,0.01304545,0.,- 0.04595913,0.,0.,-0.23148307,-0.06278330,0.,-0.23148487,0.06278321,0., 0.02638292,-0.05475696,0.,0.00036110,0.00496550,0.,0.02638328,0.054757 99,0.,0.00036102,-0.00496542,0.,0.53370763,-0.00000004,0.00054004,0.,0 .01828528,0.01147715,0.,-0.01828555,0.01147688,0.,-0.00000049,0.002966 17,0.,-0.10987600,-0.15970003,0.,0.10987717,-0.15969974,0.,-0.02116129 ,-0.01744839,0.,0.00117210,-0.00216654,0.,0.02116252,-0.01744944,0.,-0 .00117227,-0.00216643,0.,-0.00000322,0.55638748,0.,0.,-0.00035859,0.,0 .,-0.00190343,0.,0.,-0.00190332,0.,0.,-0.00396194,0.,0.,-0.04751767,0. ,0.,-0.04751772,0.,0.,0.00296294,0.,0.,0.00368982,0.,0.,0.00296302,0., 0.,0.00368974,0.,0.,0.13283464,0.00018074,0.,0.,0.00203043,0.00073724, 0.,0.00203045,-0.00073726,0.,0.00303626,0.00000001,0.,0.00121594,-0.02 521696,0.,0.00121611,0.02521690,0.,-0.00419226,0.00233654,0.,0.0000356 4,-0.00112957,0.,-0.00419226,-0.00233658,0.,0.00003567,0.00112953,0.,- 0.04489808,0.00000035,0.,0.04350117,-0.00000001,0.00003730,0.,-0.00009 598,-0.00016493,0.,0.00009609,-0.00016489,0.,0.00000016,-0.00064965,0. ,-0.00179360,-0.01130624,0.,0.00179317,-0.01130607,0.,-0.00145683,0.00 238681,0.,-0.00021019,-0.00073788,0.,0.00145657,0.00238685,0.,0.000210 20,-0.00073783,0.,0.00000089,-0.22421843,0.,-0.00000005,0.24447477,0., 0.,-0.00055644,0.,0.,-0.00290812,0.,0.,-0.00290815,0.,0.,-0.00048855,0 .,0.,0.01119057,0.,0.,0.01119050,0.,0.,0.00368978,0.,0.,-0.00048602,0. ,0.,0.00368974,0.,0.,-0.00048599,0.,0.,-0.04297759,0.,0.,0.02105033||0 .,-0.00003960,0.,-0.00003430,0.00001980,0.,0.00003430,0.00001980,0.,0. ,0.00040603,0.,0.00035164,-0.00020302,0.,-0.00035164,-0.00020302,0.,-0 .00038389,-0.00022164,0.,0.00012226,0.00007059,0.,0.00038389,-0.000221 64,0.,-0.00012226,0.00007059,0.,0.,0.00044327,0.,0.,-0.00014118,0.|||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 21:12:32 2018.