Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11916. 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=\\icnas3.cc.ic.ac.uk\ljk16\2nd year labs\Inorganic comp lab\Aromaticity Pro ject\borazine_freq_ljk27.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41923 0. H 2.29127 1.32287 0. H 2.09512 -1.20962 0. H 0. -2.64574 0. H -2.09512 -1.20962 0. H -2.29127 1.32287 0. B -1.25657 0.72548 0. B 0. -1.45096 0. B 1.25657 0.72548 0. N 0. 1.40953 0. N 1.22069 -0.70477 0. N -1.22069 -0.70477 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 2.419234 0.000000 2 1 0 2.291274 1.322868 0.000000 3 1 0 2.095118 -1.209617 0.000000 4 1 0 0.000000 -2.645735 0.000000 5 1 0 -2.095118 -1.209617 0.000000 6 1 0 -2.291274 1.322868 0.000000 7 5 0 -1.256570 0.725481 0.000000 8 5 0 0.000000 -1.450962 0.000000 9 5 0 1.256570 0.725481 0.000000 10 7 0 0.000000 1.409531 0.000000 11 7 0 1.220689 -0.704765 0.000000 12 7 0 -1.220689 -0.704765 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540070 0.000000 3 H 4.190236 2.540070 0.000000 4 H 5.064969 4.582548 2.540070 0.000000 5 H 4.190236 5.064969 4.190236 2.540070 0.000000 6 H 2.540070 4.582548 5.064969 4.582548 2.540070 7 B 2.108973 3.597787 3.870196 3.597786 2.108973 8 B 3.870196 3.597787 2.108973 1.194773 2.108973 9 B 2.108973 1.194773 2.108973 3.597786 3.870196 10 N 1.009703 2.292912 3.354021 4.055266 3.354021 11 N 3.354020 2.292913 1.009704 2.292912 3.354020 12 N 3.354020 4.055266 3.354020 2.292912 1.009704 6 7 8 9 10 6 H 0.000000 7 B 1.194773 0.000000 8 B 3.597787 2.513140 0.000000 9 B 3.597787 2.513140 2.513140 0.000000 10 N 2.292912 1.430697 2.860493 1.430697 0.000000 11 N 4.055266 2.860492 1.430696 1.430696 2.441379 12 N 2.292913 1.430696 1.430696 2.860492 2.441379 11 12 11 N 0.000000 12 N 2.441378 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419234 0.000000 2 1 0 -2.291274 1.322868 0.000000 3 1 0 -2.095118 -1.209617 0.000000 4 1 0 0.000000 -2.645735 0.000000 5 1 0 2.095118 -1.209617 0.000000 6 1 0 2.291274 1.322868 0.000000 7 5 0 1.256570 0.725481 0.000000 8 5 0 0.000000 -1.450962 0.000000 9 5 0 -1.256570 0.725481 0.000000 10 7 0 0.000000 1.409531 0.000000 11 7 0 -1.220689 -0.704765 0.000000 12 7 0 1.220689 -0.704765 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683197 5.2683197 2.6341598 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7423024301 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684587827 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+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= 6.30D+00 6.92D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.78D-01 9.85D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.35D-03 1.28D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 4.39D-05 1.52D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 2.29D-07 7.94D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.82D-10 2.68D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 7.73D-13 1.54D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 1.48D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 9.94D-16 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31545 -6.74678 -6.74678 Alpha occ. eigenvalues -- -6.74678 -0.88850 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43401 -0.43401 -0.43196 Alpha occ. eigenvalues -- -0.38651 -0.36128 -0.31995 -0.31995 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08955 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16908 0.19646 0.19646 0.24254 Alpha virt. eigenvalues -- 0.27186 0.27186 0.28708 0.34560 0.34560 Alpha virt. eigenvalues -- 0.42110 0.45493 0.45493 0.47914 0.47914 Alpha virt. eigenvalues -- 0.50080 0.55304 0.55304 0.63674 0.67007 Alpha virt. eigenvalues -- 0.76395 0.76395 0.79019 0.79019 0.83807 Alpha virt. eigenvalues -- 0.83807 0.87433 0.88029 0.88505 0.88917 Alpha virt. eigenvalues -- 0.88917 1.02091 1.07220 1.07220 1.09348 Alpha virt. eigenvalues -- 1.11097 1.12902 1.20958 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24711 1.30853 1.30853 1.31038 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49855 1.66264 1.74469 1.74469 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84795 1.84795 1.91396 Alpha virt. eigenvalues -- 1.93285 1.93285 1.98924 2.14870 2.14870 Alpha virt. eigenvalues -- 2.29922 2.32526 2.33075 2.33075 2.34742 Alpha virt. eigenvalues -- 2.34742 2.35666 2.37692 2.37692 2.44120 Alpha virt. eigenvalues -- 2.47241 2.49618 2.49618 2.59841 2.59841 Alpha virt. eigenvalues -- 2.71127 2.71127 2.73533 2.90064 2.90064 Alpha virt. eigenvalues -- 2.90138 3.11345 3.14840 3.14840 3.15254 Alpha virt. eigenvalues -- 3.44226 3.44226 3.56583 3.62907 3.62907 Alpha virt. eigenvalues -- 4.02036 4.16621 4.16621 4.31304 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31545 -6.74678 -6.74678 1 1 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 2 2S 0.00000 -0.00031 -0.00033 0.00026 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 0.00001 0.00000 0.00001 -0.00061 0.00051 7 2S 0.00000 0.00000 0.00006 0.00411 0.00031 8 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 9 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 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 0.00026 -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 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 17 2S 0.00000 0.00000 0.00006 0.00411 0.00000 18 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 19 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 22 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 23 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 24 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 28 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S -0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 34 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 38 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 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 8 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 47 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 48 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 49 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 52 3PX 0.00036 0.00000 0.00000 0.00000 -0.00094 53 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 56 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 57 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 58 4XY -0.00023 0.00000 0.00000 0.00000 0.00044 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 9 B 1S 0.00000 0.00000 0.00001 0.57325 -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 -0.00460 0.00844 67 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 68 3PY 0.00022 -0.00023 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 -0.00022 -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 10 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 77 2S 0.00000 0.02840 0.02017 0.00097 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 79 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00368 0.00246 -0.00856 0.00000 82 3PX 0.00003 0.00000 0.00000 0.00000 -0.00317 83 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 86 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 87 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 88 4XY -0.00003 0.00000 0.00000 0.00000 -0.00035 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 92 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 93 2PX -0.00028 0.00016 -0.00021 0.00033 -0.00003 94 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00318 -0.00184 0.00246 -0.00856 -0.00103 97 3PX 0.00009 -0.00004 -0.00009 -0.00426 -0.00021 98 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00171 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 101 4YY -0.00607 0.00347 -0.00499 0.00033 0.00013 102 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 103 4XY 0.00010 -0.00007 0.00005 -0.00018 0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00025 107 2S -0.02460 -0.01420 0.02017 0.00097 -0.00013 108 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00003 109 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00318 -0.00184 0.00246 -0.00856 0.00103 112 3PX 0.00009 0.00004 0.00009 0.00426 -0.00021 113 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00171 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 116 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00013 117 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 118 4XY 0.00010 0.00007 -0.00005 0.00018 0.00002 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 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 -- -6.74678 -0.88850 -0.83512 -0.83512 -0.55131 1 1 H 1S -0.00003 0.07132 0.00000 0.13498 0.15888 2 2S -0.00046 0.00671 0.00000 0.02810 0.08548 3 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 4 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00834 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00030 0.01313 0.01184 0.00684 0.01441 7 2S 0.00018 -0.00098 -0.00175 -0.00101 0.00443 8 3PX -0.00011 0.00156 0.00117 0.00165 0.00190 9 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00110 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.07132 0.11690 -0.06749 0.15888 12 2S 0.00023 0.00671 0.02434 -0.01405 0.08548 13 3PX 0.00034 0.00817 0.01290 -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 H 1S -0.00059 0.01313 0.00000 -0.01367 0.01441 17 2S -0.00036 -0.00098 0.00000 0.00202 0.00443 18 3PX 0.00000 0.00000 -0.00170 0.00000 0.00000 19 3PY 0.00017 0.00180 0.00000 -0.00212 0.00219 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.07132 -0.11690 -0.06749 0.15888 22 2S 0.00023 0.00671 -0.02434 -0.01405 0.08548 23 3PX -0.00034 -0.00817 0.01290 0.00747 -0.00723 24 3PY -0.00036 0.00472 -0.00747 -0.00428 0.00417 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00030 0.01313 -0.01184 0.00684 0.01441 27 2S 0.00018 -0.00098 0.00175 -0.00101 0.00443 28 3PX 0.00011 -0.00156 0.00117 -0.00165 -0.00190 29 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.40529 -0.06918 0.04655 -0.02688 0.03781 32 2S -0.02308 0.09786 -0.06994 0.04038 -0.06511 33 2PX 0.00054 -0.05739 -0.00170 -0.07642 0.09691 34 2PY 0.00042 -0.03313 0.07642 0.08994 0.05595 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00487 0.01731 -0.00103 0.00060 -0.04682 37 3PX -0.00169 0.01140 -0.01169 0.01316 0.02331 38 3PY -0.00004 0.00658 -0.01316 -0.00351 0.01346 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00350 0.00610 0.00738 0.01705 -0.01009 41 4YY 0.00386 0.01125 -0.01682 -0.01160 0.00323 42 4ZZ 0.00419 -0.00994 0.00599 -0.00346 0.00479 43 4XY 0.00040 -0.00514 -0.00041 -0.01398 -0.01332 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 8 B 1S 0.81057 -0.06918 0.00000 0.05375 0.03781 47 2S 0.04615 0.09786 0.00000 -0.08076 -0.06511 48 2PX 0.00000 0.00000 -0.13407 0.00000 0.00000 49 2PY 0.00136 0.06627 0.00000 -0.04242 -0.11190 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00975 0.01731 0.00000 -0.00119 -0.04682 52 3PX 0.00000 0.00000 0.01111 0.00000 0.00000 53 3PY -0.00296 -0.01316 0.00000 0.01929 -0.02691 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00694 0.01382 0.00000 -0.01208 0.00989 56 4YY -0.00778 0.00353 0.00000 0.00119 -0.01675 57 4ZZ -0.00838 -0.00994 0.00000 0.00691 0.00479 58 4XY 0.00000 0.00000 -0.02461 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 9 B 1S -0.40529 -0.06918 -0.04655 -0.02688 0.03781 62 2S -0.02308 0.09786 0.06994 0.04038 -0.06511 63 2PX -0.00054 0.05739 -0.00170 0.07642 -0.09691 64 2PY 0.00042 -0.03313 -0.07642 0.08994 0.05595 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00487 0.01731 0.00103 0.00060 -0.04682 67 3PX 0.00169 -0.01140 -0.01169 -0.01316 -0.02331 68 3PY -0.00004 0.00658 0.01316 -0.00351 0.01346 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00350 0.00610 -0.00738 0.01705 -0.01009 71 4YY 0.00386 0.01125 0.01682 -0.01160 0.00323 72 4ZZ 0.00419 -0.00994 -0.00599 -0.00346 0.00479 73 4XY -0.00040 0.00514 -0.00041 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 10 N 1S 0.00028 -0.11422 0.00000 -0.17108 -0.01436 77 2S 0.00015 0.23216 0.00000 0.35096 0.02936 78 2PX 0.00000 0.00000 -0.01842 0.00000 0.00000 79 2PY 0.00013 -0.01630 0.00000 0.03453 0.26458 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00118 0.23339 0.00000 0.35562 0.06459 82 3PX 0.00000 0.00000 -0.01459 0.00000 0.00000 83 3PY -0.00078 -0.00788 0.00000 0.01226 0.10382 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00023 -0.00063 0.00000 -0.00328 -0.00527 86 4YY 0.00048 -0.00032 0.00000 -0.00503 0.00395 87 4ZZ -0.00005 -0.00791 0.00000 -0.01182 -0.00296 88 4XY 0.00000 0.00000 0.00368 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00014 -0.11422 -0.14816 0.08554 -0.01436 92 2S -0.00007 0.23216 0.30394 -0.17548 0.02936 93 2PX 0.00017 0.01412 -0.03051 0.00698 -0.22913 94 2PY -0.00017 0.00815 -0.00698 0.02245 -0.13229 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00059 0.23339 0.30798 -0.17781 0.06459 97 3PX -0.00171 0.00682 -0.01284 -0.00101 -0.08991 98 3PY 0.00218 0.00394 0.00101 0.01401 -0.05191 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00002 -0.00040 -0.00536 -0.00009 0.00164 101 4YY -0.00037 -0.00056 -0.00184 0.00425 -0.00296 102 4ZZ 0.00002 -0.00791 -0.01023 0.00591 -0.00296 103 4XY -0.00021 0.00016 0.00016 0.00203 0.00461 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00014 -0.11422 0.14816 0.08554 -0.01436 107 2S -0.00007 0.23216 -0.30394 -0.17548 0.02936 108 2PX -0.00017 -0.01412 -0.03051 -0.00698 0.22913 109 2PY -0.00017 0.00815 0.00698 0.02245 -0.13229 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00059 0.23339 -0.30798 -0.17781 0.06459 112 3PX 0.00171 -0.00682 -0.01284 0.00101 0.08991 113 3PY 0.00218 0.00394 -0.00101 0.01401 -0.05191 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00002 -0.00040 0.00536 -0.00009 0.00164 116 4YY -0.00037 -0.00056 0.00184 0.00425 -0.00296 117 4ZZ 0.00002 -0.00791 0.01023 0.00591 -0.00296 118 4XY 0.00021 -0.00016 0.00016 -0.00203 -0.00461 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 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 -- -0.52454 -0.52454 -0.43401 -0.43401 -0.43196 1 1 H 1S 0.09476 0.00000 0.20850 0.00000 0.00000 2 2S 0.05108 0.00000 0.15814 0.00000 0.00000 3 3PX 0.00000 0.00910 0.00000 0.00400 0.01126 4 3PY -0.00562 0.00000 -0.00587 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.05185 -0.08980 0.04377 -0.07581 0.00000 7 2S -0.01791 -0.03102 0.03113 -0.05391 0.00000 8 3PX -0.00295 -0.00575 0.00111 -0.00392 -0.00063 9 3PY 0.00234 0.00295 -0.00263 0.00111 -0.00108 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.04738 0.08207 -0.10425 -0.18057 0.00000 12 2S -0.02554 0.04424 -0.07907 -0.13695 0.00000 13 3PX 0.00150 0.00649 -0.00427 -0.00340 -0.00563 14 3PY -0.00823 -0.00150 0.00153 -0.00427 0.00975 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.10369 0.00000 -0.08754 0.00000 0.00000 17 2S 0.03581 0.00000 -0.06225 0.00000 0.00000 18 3PX 0.00000 -0.00064 0.00000 -0.00199 0.00125 19 3PY 0.00746 0.00000 -0.00456 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.04738 -0.08207 -0.10425 0.18057 0.00000 22 2S -0.02554 -0.04424 -0.07907 0.13695 0.00000 23 3PX -0.00150 0.00649 0.00427 -0.00340 -0.00563 24 3PY -0.00823 0.00150 0.00153 0.00427 -0.00975 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.05185 0.08980 0.04377 0.07581 0.00000 27 2S -0.01791 0.03102 0.03113 0.05391 0.00000 28 3PX 0.00295 -0.00575 -0.00111 -0.00392 -0.00063 29 3PY 0.00234 -0.00295 -0.00263 -0.00111 0.00108 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.07592 -0.13150 -0.00653 -0.01131 0.00000 32 2S -0.12811 0.22189 0.00968 0.01677 0.00000 33 2PX -0.03013 -0.04382 0.14263 0.06783 -0.12619 34 2PY 0.07861 0.03013 -0.09687 0.14263 0.21856 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.06944 0.12027 0.00290 0.00502 0.00000 37 3PX -0.03574 0.04800 0.02998 0.04527 -0.04340 38 3PY -0.00674 0.03574 0.01066 0.02998 0.07518 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00115 0.00154 -0.02445 0.00938 0.01253 41 4YY -0.00527 0.00560 0.02282 -0.01220 -0.01253 42 4ZZ 0.00721 -0.01248 0.00039 0.00068 0.00000 43 4XY 0.00234 -0.00641 0.01246 -0.01291 -0.00835 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 8 B 1S -0.15184 0.00000 0.01306 0.00000 0.00000 47 2S 0.25622 0.00000 -0.01936 0.00000 0.00000 48 2PX 0.00000 -0.09600 0.00000 -0.17922 0.25238 49 2PY 0.02643 0.00000 0.15018 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.13887 0.00000 -0.00580 0.00000 0.00000 52 3PX 0.00000 -0.01390 0.00000 -0.00665 0.08680 53 3PY -0.06863 0.00000 0.06258 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01084 0.00000 -0.00333 0.00000 0.00000 56 4YY -0.00260 0.00000 0.00658 0.00000 0.00000 57 4ZZ -0.01441 0.00000 -0.00078 0.00000 0.00000 58 4XY 0.00000 -0.00236 0.00000 -0.03448 0.01671 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 9 B 1S 0.07592 0.13150 -0.00653 0.01131 0.00000 62 2S -0.12811 -0.22189 0.00968 -0.01677 0.00000 63 2PX 0.03013 -0.04382 -0.14263 0.06783 -0.12619 64 2PY 0.07861 -0.03013 -0.09687 -0.14263 -0.21856 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.06944 -0.12027 0.00290 -0.00502 0.00000 67 3PX 0.03574 0.04800 -0.02998 0.04527 -0.04340 68 3PY -0.00674 -0.03574 0.01066 -0.02998 -0.07518 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00115 -0.00154 -0.02445 -0.00938 -0.01253 71 4YY -0.00527 -0.00560 0.02282 0.01220 0.01253 72 4ZZ 0.00721 0.01248 0.00039 -0.00068 0.00000 73 4XY -0.00234 -0.00641 -0.01246 -0.01291 -0.00835 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 10 N 1S -0.01061 0.00000 0.03997 0.00000 0.00000 77 2S 0.02927 0.00000 -0.08954 0.00000 0.00000 78 2PX 0.00000 0.30815 0.00000 0.09109 0.30808 79 2PY 0.14589 0.00000 0.38019 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01004 0.00000 -0.11245 0.00000 0.00000 82 3PX 0.00000 0.13740 0.00000 0.05412 0.09447 83 3PY 0.08055 0.00000 0.16486 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00325 0.00000 -0.00280 0.00000 0.00000 86 4YY 0.00328 0.00000 0.01377 0.00000 0.00000 87 4ZZ -0.00066 0.00000 -0.00296 0.00000 0.00000 88 4XY 0.00000 -0.00639 0.00000 0.00390 0.00202 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00530 -0.00919 -0.01999 -0.03462 0.00000 92 2S -0.01464 0.02535 0.04477 0.07755 0.00000 93 2PX 0.19661 -0.03238 0.12518 0.30791 -0.15404 94 2PY -0.19464 -0.19661 0.16337 0.12518 0.26680 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00502 -0.00869 0.05622 0.09738 0.00000 97 3PX 0.09437 -0.02606 0.04795 0.13717 -0.04724 98 3PY -0.08291 -0.09437 0.08180 0.04795 0.08182 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00333 0.00383 -0.00228 -0.00980 0.00151 101 4YY -0.00334 -0.00380 -0.00321 0.00030 -0.00151 102 4ZZ 0.00033 -0.00057 0.00148 0.00256 0.00000 103 4XY -0.00440 0.00123 -0.00583 -0.00620 -0.00101 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00530 0.00919 -0.01999 0.03462 0.00000 107 2S -0.01464 -0.02535 0.04477 -0.07755 0.00000 108 2PX -0.19661 -0.03238 -0.12518 0.30791 -0.15404 109 2PY -0.19464 0.19661 0.16337 -0.12518 -0.26680 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00502 0.00869 0.05622 -0.09738 0.00000 112 3PX -0.09437 -0.02606 -0.04795 0.13717 -0.04724 113 3PY -0.08291 0.09437 0.08180 -0.04795 -0.08182 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00333 -0.00383 -0.00228 0.00980 -0.00151 116 4YY -0.00334 0.00380 -0.00321 -0.00030 0.00151 117 4ZZ 0.00033 0.00057 0.00148 -0.00256 0.00000 118 4XY 0.00440 0.00123 0.00583 -0.00620 -0.00101 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (A1')--O (A2")--O (E')--O (E')--O (E")--O Eigenvalues -- -0.38651 -0.36128 -0.31995 -0.31995 -0.27589 1 1 H 1S -0.04569 0.00000 0.07176 0.00000 0.00000 2 2S -0.01739 0.00000 0.05350 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00742 0.00000 4 3PY 0.00209 0.00000 -0.00075 0.00000 0.00000 5 3PZ 0.00000 0.00847 0.00000 0.00000 0.00000 6 2 H 1S 0.18149 0.00000 -0.11585 0.20065 0.00000 7 2S 0.17618 0.00000 -0.15654 0.27114 0.00000 8 3PX 0.00685 0.00000 -0.00359 0.00468 0.00000 9 3PY -0.00395 0.00000 0.00053 -0.00359 0.00000 10 3PZ 0.00000 0.00260 0.00000 0.00000 0.00281 11 3 H 1S -0.04569 0.00000 -0.03588 -0.06214 0.00000 12 2S -0.01739 0.00000 -0.02675 -0.04633 0.00000 13 3PX -0.00181 0.00000 -0.00354 0.00129 0.00000 14 3PY -0.00104 0.00000 0.00538 -0.00354 0.00000 15 3PZ 0.00000 0.00847 0.00000 0.00000 0.01274 16 4 H 1S 0.18149 0.00000 0.23169 0.00000 0.00000 17 2S 0.17618 0.00000 0.31309 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 -0.00154 0.00000 19 3PY 0.00791 0.00000 0.00675 0.00000 0.00000 20 3PZ 0.00000 0.00260 0.00000 0.00000 0.00000 21 5 H 1S -0.04569 0.00000 -0.03588 0.06214 0.00000 22 2S -0.01739 0.00000 -0.02675 0.04633 0.00000 23 3PX 0.00181 0.00000 0.00354 0.00129 0.00000 24 3PY -0.00104 0.00000 0.00538 0.00354 0.00000 25 3PZ 0.00000 0.00847 0.00000 0.00000 -0.01274 26 6 H 1S 0.18149 0.00000 -0.11585 -0.20065 0.00000 27 2S 0.17618 0.00000 -0.15654 -0.27114 0.00000 28 3PX -0.00685 0.00000 0.00359 0.00468 0.00000 29 3PY -0.00395 0.00000 0.00053 0.00359 0.00000 30 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00281 31 7 B 1S -0.07273 0.00000 0.00659 0.01141 0.00000 32 2S 0.11755 0.00000 -0.00143 -0.00248 0.00000 33 2PX 0.15567 0.00000 -0.05654 -0.26137 0.00000 34 2PY 0.08987 0.00000 -0.19608 -0.05654 0.00000 35 2PZ 0.00000 0.15865 0.00000 0.00000 -0.14940 36 3S 0.12202 0.00000 -0.01797 -0.03112 0.00000 37 3PX 0.03922 0.00000 0.01323 -0.01922 0.00000 38 3PY 0.02264 0.00000 -0.03450 0.01323 0.00000 39 3PZ 0.00000 0.08325 0.00000 0.00000 -0.08577 40 4XX 0.00479 0.00000 -0.01502 -0.00969 0.00000 41 4YY -0.00539 0.00000 0.01294 0.00608 0.00000 42 4ZZ -0.00227 0.00000 -0.00182 -0.00315 0.00000 43 4XY 0.01018 0.00000 -0.00911 -0.02665 0.00000 44 4XZ 0.00000 -0.01356 0.00000 0.00000 -0.00037 45 4YZ 0.00000 -0.00783 0.00000 0.00000 0.01668 46 8 B 1S -0.07273 0.00000 -0.01318 0.00000 0.00000 47 2S 0.11755 0.00000 0.00286 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.16344 0.00000 49 2PY -0.17975 0.00000 -0.29402 0.00000 0.00000 50 2PZ 0.00000 0.15865 0.00000 0.00000 0.00000 51 3S 0.12202 0.00000 0.03594 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.04215 0.00000 53 3PY -0.04528 0.00000 -0.01158 0.00000 0.00000 54 3PZ 0.00000 0.08325 0.00000 0.00000 0.00000 55 4XX -0.01048 0.00000 -0.02555 0.00000 0.00000 56 4YY 0.00988 0.00000 0.02972 0.00000 0.00000 57 4ZZ -0.00227 0.00000 0.00363 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.01088 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.02926 60 4YZ 0.00000 0.01566 0.00000 0.00000 0.00000 61 9 B 1S -0.07273 0.00000 0.00659 -0.01141 0.00000 62 2S 0.11755 0.00000 -0.00143 0.00248 0.00000 63 2PX -0.15567 0.00000 0.05654 -0.26137 0.00000 64 2PY 0.08987 0.00000 -0.19608 0.05654 0.00000 65 2PZ 0.00000 0.15865 0.00000 0.00000 0.14940 66 3S 0.12202 0.00000 -0.01797 0.03112 0.00000 67 3PX -0.03922 0.00000 -0.01323 -0.01922 0.00000 68 3PY 0.02264 0.00000 -0.03450 -0.01323 0.00000 69 3PZ 0.00000 0.08325 0.00000 0.00000 0.08577 70 4XX 0.00479 0.00000 -0.01502 0.00969 0.00000 71 4YY -0.00539 0.00000 0.01294 -0.00608 0.00000 72 4ZZ -0.00227 0.00000 -0.00182 0.00315 0.00000 73 4XY -0.01018 0.00000 0.00911 -0.02665 0.00000 74 4XZ 0.00000 0.01356 0.00000 0.00000 -0.00037 75 4YZ 0.00000 -0.00783 0.00000 0.00000 -0.01668 76 10 N 1S 0.02550 0.00000 -0.00277 0.00000 0.00000 77 2S -0.05831 0.00000 0.00450 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.28001 0.00000 79 2PY -0.02464 0.00000 0.08563 0.00000 0.00000 80 2PZ 0.00000 0.27555 0.00000 0.00000 0.00000 81 3S -0.08088 0.00000 0.04180 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.13262 0.00000 83 3PY -0.02474 0.00000 0.04886 0.00000 0.00000 84 3PZ 0.00000 0.18253 0.00000 0.00000 0.00000 85 4XX 0.01135 0.00000 -0.01059 0.00000 0.00000 86 4YY -0.00691 0.00000 0.01014 0.00000 0.00000 87 4ZZ 0.00182 0.00000 -0.00167 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 -0.00712 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00754 90 4YZ 0.00000 -0.00512 0.00000 0.00000 0.00000 91 11 N 1S 0.02550 0.00000 0.00139 0.00240 0.00000 92 2S -0.05831 0.00000 -0.00225 -0.00389 0.00000 93 2PX 0.02134 0.00000 -0.08417 0.13422 0.00000 94 2PY 0.01232 0.00000 0.23141 -0.08417 0.00000 95 2PZ 0.00000 0.27555 0.00000 0.00000 0.39706 96 3S -0.08088 0.00000 -0.02090 -0.03620 0.00000 97 3PX 0.02142 0.00000 -0.03627 0.06980 0.00000 98 3PY 0.01237 0.00000 0.11168 -0.03627 0.00000 99 3PZ 0.00000 0.18253 0.00000 0.00000 0.31339 100 4XX -0.00234 0.00000 -0.00710 -0.00162 0.00000 101 4YY 0.00679 0.00000 0.00733 0.00201 0.00000 102 4ZZ 0.00182 0.00000 0.00083 0.00145 0.00000 103 4XY -0.00913 0.00000 -0.00210 -0.01076 0.00000 104 4XZ 0.00000 0.00444 0.00000 0.00000 -0.00181 105 4YZ 0.00000 0.00256 0.00000 0.00000 0.00331 106 12 N 1S 0.02550 0.00000 0.00139 -0.00240 0.00000 107 2S -0.05831 0.00000 -0.00225 0.00389 0.00000 108 2PX -0.02134 0.00000 0.08417 0.13422 0.00000 109 2PY 0.01232 0.00000 0.23141 0.08417 0.00000 110 2PZ 0.00000 0.27555 0.00000 0.00000 -0.39706 111 3S -0.08088 0.00000 -0.02090 0.03620 0.00000 112 3PX -0.02142 0.00000 0.03627 0.06980 0.00000 113 3PY 0.01237 0.00000 0.11168 0.03627 0.00000 114 3PZ 0.00000 0.18253 0.00000 0.00000 -0.31339 115 4XX -0.00234 0.00000 -0.00710 0.00162 0.00000 116 4YY 0.00679 0.00000 0.00733 -0.00201 0.00000 117 4ZZ 0.00182 0.00000 0.00083 -0.00145 0.00000 118 4XY 0.00913 0.00000 0.00210 -0.01076 0.00000 119 4XZ 0.00000 -0.00444 0.00000 0.00000 -0.00181 120 4YZ 0.00000 0.00256 0.00000 0.00000 -0.00331 21 22 23 24 25 (E")--O (E")--V (E")--V (A1')--V (E')--V Eigenvalues -- -0.27589 0.02422 0.02422 0.08955 0.11825 1 1 H 1S 0.00000 0.00000 0.00000 0.10133 0.00000 2 2S 0.00000 0.00000 0.00000 0.94652 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.00611 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 -0.00060 0.01421 7 2S 0.00000 0.00000 0.00000 0.21363 0.01297 8 3PX 0.00000 0.00000 0.00000 -0.00256 0.00254 9 3PY 0.00000 0.00000 0.00000 0.00148 0.00285 10 3PZ 0.00162 -0.00756 -0.01309 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.10133 -0.05338 12 2S 0.00000 0.00000 0.00000 0.94652 -1.10812 13 3PX 0.00000 0.00000 0.00000 -0.00627 0.00316 14 3PY 0.00000 0.00000 0.00000 -0.00362 0.00535 15 3PZ -0.00735 -0.00407 0.00705 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 -0.00060 0.00000 17 2S 0.00000 0.00000 0.00000 0.21363 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00747 19 3PY 0.00000 0.00000 0.00000 -0.00295 0.00000 20 3PZ -0.00324 0.01511 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.10133 0.05338 22 2S 0.00000 0.00000 0.00000 0.94652 1.10812 23 3PX 0.00000 0.00000 0.00000 0.00627 0.00316 24 3PY 0.00000 0.00000 0.00000 -0.00362 -0.00535 25 3PZ -0.00735 -0.00407 -0.00705 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 -0.00060 -0.01421 27 2S 0.00000 0.00000 0.00000 0.21363 -0.01297 28 3PX 0.00000 0.00000 0.00000 0.00256 0.00254 29 3PY 0.00000 0.00000 0.00000 0.00148 -0.00285 30 3PZ 0.00162 -0.00756 0.01309 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00641 -0.02041 32 2S 0.00000 0.00000 0.00000 -0.06736 0.02359 33 2PX 0.00000 0.00000 0.00000 -0.09622 -0.07122 34 2PY 0.00000 0.00000 0.00000 -0.05555 -0.07532 35 2PZ 0.08625 -0.20900 0.36200 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.08989 0.02394 37 3PX 0.00000 0.00000 0.00000 -0.06943 0.17617 38 3PY 0.00000 0.00000 0.00000 -0.04009 -0.20201 39 3PZ 0.04952 -0.29180 0.50542 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00343 -0.00110 41 4YY 0.00000 0.00000 0.00000 -0.01008 -0.01181 42 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00653 43 4XY 0.00000 0.00000 0.00000 0.01352 0.00356 44 4XZ -0.01668 -0.01381 0.00264 0.00000 0.00000 45 4YZ 0.01963 0.01330 0.01381 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00641 0.00000 47 2S 0.00000 0.00000 0.00000 -0.06736 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.05923 49 2PY 0.00000 0.00000 0.00000 0.11111 0.00000 50 2PZ -0.17251 0.41800 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.08989 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.52605 53 3PY 0.00000 0.00000 0.00000 0.08017 0.00000 54 3PZ -0.09904 0.58361 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.01684 0.00000 56 4YY 0.00000 0.00000 0.00000 0.01019 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00045 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00715 59 4XZ 0.00000 0.00000 -0.02127 0.00000 0.00000 60 4YZ -0.00926 -0.01061 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.00641 0.02041 62 2S 0.00000 0.00000 0.00000 -0.06736 -0.02359 63 2PX 0.00000 0.00000 0.00000 0.09622 -0.07122 64 2PY 0.00000 0.00000 0.00000 -0.05555 0.07532 65 2PZ 0.08625 -0.20900 -0.36200 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.08989 -0.02394 67 3PX 0.00000 0.00000 0.00000 0.06943 0.17617 68 3PY 0.00000 0.00000 0.00000 -0.04009 0.20201 69 3PZ 0.04952 -0.29180 -0.50542 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00343 0.00110 71 4YY 0.00000 0.00000 0.00000 -0.01008 0.01181 72 4ZZ 0.00000 0.00000 0.00000 0.00045 -0.00653 73 4XY 0.00000 0.00000 0.00000 -0.01352 0.00356 74 4XZ 0.01668 0.01381 0.00264 0.00000 0.00000 75 4YZ 0.01963 0.01330 -0.01381 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05883 0.00000 77 2S 0.00000 0.00000 0.00000 -0.10672 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.01955 79 2PY 0.00000 0.00000 0.00000 -0.11326 0.00000 80 2PZ 0.45848 0.23625 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.69437 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.05926 83 3PY 0.00000 0.00000 0.00000 -0.35497 0.00000 84 3PZ 0.36187 0.32878 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.00108 0.00000 86 4YY 0.00000 0.00000 0.00000 0.02779 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00877 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.01318 89 4XZ 0.00000 0.00000 0.03133 0.00000 0.00000 90 4YZ -0.00010 0.00915 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.05883 -0.07460 92 2S 0.00000 0.00000 0.00000 -0.10672 0.08945 93 2PX 0.00000 0.00000 0.00000 0.09809 -0.18139 94 2PY 0.00000 0.00000 0.00000 0.05663 -0.09344 95 2PZ -0.22924 -0.11812 0.20460 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.69437 1.21658 97 3PX 0.00000 0.00000 0.00000 0.30741 -0.42989 98 3PY 0.00000 0.00000 0.00000 0.17749 -0.28242 99 3PZ -0.18094 -0.16439 0.28473 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.02057 -0.01550 101 4YY 0.00000 0.00000 0.00000 0.00614 -0.02841 102 4ZZ 0.00000 0.00000 0.00000 0.00877 -0.02632 103 4XY 0.00000 0.00000 0.00000 0.01444 -0.00026 104 4XZ -0.00331 0.01753 0.00097 0.00000 0.00000 105 4YZ 0.00563 -0.02121 -0.01753 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.05883 0.07460 107 2S 0.00000 0.00000 0.00000 -0.10672 -0.08945 108 2PX 0.00000 0.00000 0.00000 -0.09809 -0.18139 109 2PY 0.00000 0.00000 0.00000 0.05663 0.09344 110 2PZ -0.22924 -0.11812 -0.20460 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.69437 -1.21658 112 3PX 0.00000 0.00000 0.00000 -0.30741 -0.42989 113 3PY 0.00000 0.00000 0.00000 0.17749 0.28242 114 3PZ -0.18094 -0.16439 -0.28473 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.02057 0.01550 116 4YY 0.00000 0.00000 0.00000 0.00614 0.02841 117 4ZZ 0.00000 0.00000 0.00000 0.00877 0.02632 118 4XY 0.00000 0.00000 0.00000 -0.01444 -0.00026 119 4XZ 0.00331 -0.01753 0.00097 0.00000 0.00000 120 4YZ 0.00563 -0.02121 0.01753 0.00000 0.00000 26 27 28 29 30 (E')--V (A2")--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.11825 0.12497 0.16908 0.19646 0.19646 1 1 H 1S -0.06164 0.00000 -0.02426 0.09334 0.00000 2 2S -1.27954 0.00000 -0.05340 0.64374 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.00548 4 3PY -0.00625 0.00000 0.00546 0.00353 0.00000 5 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 6 2 H 1S 0.00821 0.00000 -0.07665 0.02962 0.05130 7 2S 0.00749 0.00000 -0.82901 0.60998 1.05652 8 3PX -0.00285 0.00000 0.00276 -0.00885 -0.00174 9 3PY -0.00582 0.00000 -0.00159 -0.00849 0.00885 10 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 11 3 H 1S 0.03082 0.00000 -0.02426 -0.04667 0.08083 12 2S 0.63977 0.00000 -0.05340 -0.32187 0.55749 13 3PX -0.00535 0.00000 -0.00473 -0.00084 -0.00401 14 3PY 0.00302 0.00000 -0.00273 0.00499 0.00084 15 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 16 4 H 1S -0.01641 0.00000 -0.07665 -0.05924 0.00000 17 2S -0.01497 0.00000 -0.82901 -1.21996 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01360 19 3PY -0.00090 0.00000 0.00319 0.00685 0.00000 20 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 21 5 H 1S 0.03082 0.00000 -0.02426 -0.04667 -0.08083 22 2S 0.63977 0.00000 -0.05340 -0.32187 -0.55749 23 3PX 0.00535 0.00000 0.00473 0.00084 -0.00401 24 3PY 0.00302 0.00000 -0.00273 0.00499 -0.00084 25 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 26 6 H 1S 0.00821 0.00000 -0.07665 0.02962 -0.05130 27 2S 0.00749 0.00000 -0.82901 0.60998 -1.05652 28 3PX 0.00285 0.00000 -0.00276 0.00885 -0.00174 29 3PY -0.00582 0.00000 -0.00159 -0.00849 -0.00885 30 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 31 7 B 1S 0.01178 0.00000 -0.07366 0.04350 -0.07535 32 2S -0.01362 0.00000 -0.03062 -0.04625 0.08011 33 2PX 0.07532 0.00000 0.07158 -0.01309 0.19752 34 2PY -0.01575 0.00000 0.04133 -0.18241 0.01309 35 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 36 3S -0.01382 0.00000 1.61024 -0.70658 1.22384 37 3PX 0.20201 0.00000 -0.07489 0.24316 0.48587 38 3PY -0.40942 0.00000 -0.04324 -0.76665 -0.24316 39 3PZ 0.00000 0.52684 0.00000 0.00000 0.00000 40 4XX 0.00682 0.00000 -0.00174 0.01410 0.01286 41 4YY 0.00063 0.00000 0.00431 -0.02205 0.00091 42 4ZZ -0.00377 0.00000 0.01933 -0.01030 0.01784 43 4XY -0.00618 0.00000 -0.00605 -0.00690 -0.01290 44 4XZ 0.00000 0.01212 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 46 8 B 1S -0.02357 0.00000 -0.07366 -0.08701 0.00000 47 2S 0.02723 0.00000 -0.03062 0.09250 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.17486 49 2PY 0.11470 0.00000 -0.08265 -0.20508 0.00000 50 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 51 3S 0.02764 0.00000 1.61024 1.41317 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.90704 53 3PY -0.05954 0.00000 0.08647 -0.34548 0.00000 54 3PZ 0.00000 0.52684 0.00000 0.00000 0.00000 55 4XX -0.01363 0.00000 0.00734 0.01567 0.00000 56 4YY -0.00127 0.00000 -0.00477 0.00023 0.00000 57 4ZZ 0.00754 0.00000 0.01933 0.02059 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.02485 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.01399 0.00000 0.00000 0.00000 61 9 B 1S 0.01178 0.00000 -0.07366 0.04350 0.07535 62 2S -0.01362 0.00000 -0.03062 -0.04625 -0.08011 63 2PX -0.07532 0.00000 -0.07158 0.01309 0.19752 64 2PY -0.01575 0.00000 0.04133 -0.18241 -0.01309 65 2PZ 0.00000 0.20597 0.00000 0.00000 0.00000 66 3S -0.01382 0.00000 1.61024 -0.70658 -1.22384 67 3PX -0.20201 0.00000 0.07489 -0.24316 0.48587 68 3PY -0.40942 0.00000 -0.04324 -0.76665 0.24316 69 3PZ 0.00000 0.52684 0.00000 0.00000 0.00000 70 4XX 0.00682 0.00000 -0.00174 0.01410 -0.01286 71 4YY 0.00063 0.00000 0.00431 -0.02205 -0.00091 72 4ZZ -0.00377 0.00000 0.01933 -0.01030 -0.01784 73 4XY 0.00618 0.00000 0.00605 0.00690 -0.01290 74 4XZ 0.00000 -0.01212 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00700 0.00000 0.00000 0.00000 76 10 N 1S -0.08614 0.00000 0.06418 -0.05460 0.00000 77 2S 0.10329 0.00000 -0.06505 0.06826 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.02036 79 2PY 0.23534 0.00000 0.03342 -0.14854 0.00000 80 2PZ 0.00000 -0.27822 0.00000 0.00000 0.00000 81 3S 1.40478 0.00000 -1.07969 0.93698 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.06936 83 3PY 0.59295 0.00000 0.36626 -0.37750 0.00000 84 3PZ 0.00000 -0.42566 0.00000 0.00000 0.00000 85 4XX -0.02885 0.00000 0.01687 -0.03603 0.00000 86 4YY -0.02185 0.00000 0.00506 0.01211 0.00000 87 4ZZ -0.03039 0.00000 0.04144 -0.02290 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00310 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.01149 0.00000 0.00000 0.00000 91 11 N 1S 0.04307 0.00000 0.06418 0.02730 -0.04728 92 2S -0.05164 0.00000 -0.06505 -0.03413 0.05911 93 2PX 0.09344 0.00000 -0.02894 -0.07313 0.10631 94 2PY 0.07350 0.00000 -0.01671 -0.02187 0.07313 95 2PZ 0.00000 -0.27822 0.00000 0.00000 0.00000 96 3S -0.70239 0.00000 -1.07969 -0.46849 0.81145 97 3PX 0.28242 0.00000 -0.31719 -0.19350 0.26578 98 3PY 0.10379 0.00000 -0.18313 -0.04235 0.19350 99 3PZ 0.00000 -0.42566 0.00000 0.00000 0.00000 100 4XX 0.02036 0.00000 0.00801 -0.00206 -0.00110 101 4YY 0.00499 0.00000 0.01391 0.01401 -0.01961 102 4ZZ 0.01519 0.00000 0.04144 0.01145 -0.01983 103 4XY -0.00746 0.00000 -0.00590 -0.01069 0.02162 104 4XZ 0.00000 0.00995 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 106 12 N 1S 0.04307 0.00000 0.06418 0.02730 0.04728 107 2S -0.05164 0.00000 -0.06505 -0.03413 -0.05911 108 2PX -0.09344 0.00000 0.02894 0.07313 0.10631 109 2PY 0.07350 0.00000 -0.01671 -0.02187 -0.07313 110 2PZ 0.00000 -0.27822 0.00000 0.00000 0.00000 111 3S -0.70239 0.00000 -1.07969 -0.46849 -0.81145 112 3PX -0.28242 0.00000 0.31719 0.19350 0.26578 113 3PY 0.10379 0.00000 -0.18313 -0.04235 -0.19350 114 3PZ 0.00000 -0.42566 0.00000 0.00000 0.00000 115 4XX 0.02036 0.00000 0.00801 -0.00206 0.00110 116 4YY 0.00499 0.00000 0.01391 0.01401 0.01961 117 4ZZ 0.01519 0.00000 0.04144 0.01145 0.01983 118 4XY 0.00746 0.00000 0.00590 0.01069 0.02162 119 4XZ 0.00000 -0.00995 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00574 0.00000 0.00000 0.00000 31 32 33 34 35 (A2')--V (E')--V (E')--V (A1')--V (E')--V Eigenvalues -- 0.24254 0.27186 0.27186 0.28708 0.34560 1 1 H 1S 0.00000 -0.07555 0.00000 0.02474 -0.08009 2 2S 0.00000 -0.75286 0.00000 -0.60882 0.32948 3 3PX 0.01886 0.00000 0.00918 0.00000 0.00000 4 3PY 0.00000 -0.00563 0.00000 0.00784 -0.01034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.01473 0.02551 0.01422 -0.00784 7 2S 0.00000 0.76939 1.33262 1.09674 -0.58158 8 3PX -0.00535 0.00499 -0.00780 -0.00826 0.00571 9 3PY -0.00927 0.01356 -0.00499 0.00477 0.00300 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.03777 -0.06543 0.02474 0.04004 12 2S 0.00000 0.37643 -0.65200 -0.60882 -0.16474 13 3PX -0.00943 0.00154 0.00652 -0.00679 -0.01517 14 3PY 0.01634 -0.00829 -0.00154 -0.00392 0.01593 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.02946 0.00000 0.01422 0.01568 17 2S 0.00000 -1.53878 0.00000 1.09674 1.16315 18 3PX 0.01071 0.00000 -0.01644 0.00000 0.00000 19 3PY 0.00000 0.00492 0.00000 -0.00954 -0.00688 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.03777 0.06543 0.02474 0.04004 22 2S 0.00000 0.37643 0.65200 -0.60882 -0.16474 23 3PX -0.00943 -0.00154 0.00652 0.00679 0.01517 24 3PY -0.01634 -0.00829 0.00154 -0.00392 0.01593 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.01473 -0.02551 0.01422 -0.00784 27 2S 0.00000 0.76939 -1.33262 1.09674 -0.58158 28 3PX -0.00535 -0.00499 -0.00780 0.00826 -0.00571 29 3PY 0.00927 0.01356 0.00499 0.00477 0.00300 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.02373 -0.04110 0.04001 0.04713 32 2S 0.00000 0.02416 -0.04185 -0.27226 -0.00380 33 2PX 0.01819 -0.15254 0.16442 -0.14809 0.05429 34 2PY -0.03151 0.01172 0.15254 -0.08550 0.27194 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.82571 1.43018 0.46573 -1.16463 37 3PX -0.81252 -0.92316 0.26489 -1.12830 0.84642 38 3PY 1.40732 0.80108 0.92316 -0.65142 0.87992 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00080 -0.02111 0.00280 0.00474 -0.01726 41 4YY 0.00080 0.01127 0.01424 -0.00620 0.00819 42 4ZZ 0.00000 -0.00679 0.01175 0.00637 -0.02011 43 4XY 0.00053 0.00660 0.01107 0.01094 -0.00402 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 8 B 1S 0.00000 -0.04745 0.00000 0.04001 -0.09425 47 2S 0.00000 -0.04833 0.00000 -0.27226 0.00760 48 2PX -0.03638 0.00000 -0.09979 0.00000 0.00000 49 2PY 0.00000 -0.25249 0.00000 0.17100 0.36597 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 1.65143 0.00000 0.46573 2.32927 52 3PX 1.62504 0.00000 -1.33407 0.00000 0.00000 53 3PY 0.00000 -0.79788 0.00000 1.30284 2.34596 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00355 0.00000 -0.01166 -0.00969 56 4YY 0.00000 0.01612 0.00000 0.01021 0.02782 57 4ZZ 0.00000 0.01357 0.00000 0.00637 0.04023 58 4XY -0.00106 0.00000 0.02251 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 9 B 1S 0.00000 0.02373 0.04110 0.04001 0.04713 62 2S 0.00000 0.02416 0.04185 -0.27226 -0.00380 63 2PX 0.01819 0.15254 0.16442 0.14809 -0.05429 64 2PY 0.03151 0.01172 -0.15254 -0.08550 0.27194 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.82571 -1.43018 0.46573 -1.16463 67 3PX -0.81252 0.92316 0.26489 1.12830 -0.84642 68 3PY -1.40732 0.80108 -0.92316 -0.65142 0.87992 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00080 -0.02111 -0.00280 0.00474 -0.01726 71 4YY -0.00080 0.01127 -0.01424 -0.00620 0.00819 72 4ZZ 0.00000 -0.00679 -0.01175 0.00637 -0.02011 73 4XY 0.00053 -0.00660 0.01107 -0.01094 0.00402 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 10 N 1S 0.00000 0.02413 0.00000 0.03215 -0.03509 77 2S 0.00000 0.01311 0.00000 0.01516 0.03719 78 2PX -0.15570 0.00000 -0.21727 0.00000 0.00000 79 2PY 0.00000 0.13394 0.00000 0.12427 -0.12115 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.77222 0.00000 -0.97138 0.79863 82 3PX -0.78535 0.00000 -0.66242 0.00000 0.00000 83 3PY 0.00000 0.39134 0.00000 0.90247 -0.63414 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.02714 0.00000 -0.01790 0.03156 86 4YY 0.00000 0.00568 0.00000 0.03689 -0.03765 87 4ZZ 0.00000 0.01379 0.00000 0.03852 -0.02053 88 4XY 0.02597 0.00000 0.02174 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01207 0.02090 0.03215 0.01755 92 2S 0.00000 -0.00656 0.01136 0.01516 -0.01860 93 2PX 0.07785 -0.03608 -0.15477 -0.10762 -0.15740 94 2PY -0.13484 0.19644 0.03608 -0.06214 0.15147 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.38611 -0.66876 -0.97138 -0.39932 97 3PX 0.39267 -0.11738 -0.45911 -0.78156 -0.77128 98 3PY -0.68013 0.59465 0.11738 -0.45124 0.70176 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.01948 -0.01965 0.00141 0.02319 0.04203 101 4YY -0.01948 0.00324 0.02701 -0.00420 -0.03899 102 4ZZ 0.00000 -0.00689 0.01194 0.03852 0.01026 103 4XY -0.01299 0.01478 -0.00385 0.02740 -0.00393 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01207 -0.02090 0.03215 0.01755 107 2S 0.00000 -0.00656 -0.01136 0.01516 -0.01860 108 2PX 0.07785 0.03608 -0.15477 0.10762 0.15740 109 2PY 0.13484 0.19644 -0.03608 -0.06214 0.15147 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.38611 0.66876 -0.97138 -0.39932 112 3PX 0.39267 0.11738 -0.45911 0.78156 0.77128 113 3PY 0.68013 0.59465 -0.11738 -0.45124 0.70176 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.01948 -0.01965 -0.00141 0.02319 0.04203 116 4YY 0.01948 0.00324 -0.02701 -0.00420 -0.03899 117 4ZZ 0.00000 -0.00689 -0.01194 0.03852 0.01026 118 4XY -0.01299 -0.01478 -0.00385 -0.02740 0.00393 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 (E')--V (A2")--V (E')--V (E')--V (E")--V Eigenvalues -- 0.34560 0.42110 0.45493 0.45493 0.47914 1 1 H 1S 0.00000 0.00000 -0.07177 0.00000 0.00000 2 2S 0.00000 0.00000 -0.10261 0.00000 0.00000 3 3PX -0.02468 0.00000 0.00000 0.03312 0.00000 4 3PY 0.00000 0.00000 -0.01502 0.00000 0.00000 5 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01050 6 2 H 1S -0.01358 0.00000 -0.15572 0.26971 0.00000 7 2S -1.00732 0.00000 -0.46477 0.80500 0.00000 8 3PX 0.00359 0.00000 -0.00736 0.01679 0.00000 9 3PY -0.00571 0.00000 0.00829 -0.00736 0.00000 10 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 11 3 H 1S -0.06936 0.00000 0.03589 0.06216 0.00000 12 2S 0.28534 0.00000 0.05130 0.08886 0.00000 13 3PX 0.00159 0.00000 -0.02084 -0.00298 0.00000 14 3PY 0.01517 0.00000 0.02109 -0.02084 0.00000 15 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00525 16 4 H 1S 0.00000 0.00000 0.31143 0.00000 0.00000 17 2S 0.00000 0.00000 0.92954 0.00000 0.00000 18 3PX -0.00630 0.00000 0.00000 0.00404 0.00000 19 3PY 0.00000 0.00000 0.02104 0.00000 0.00000 20 3PZ 0.00000 0.01140 0.00000 0.00000 0.00329 21 5 H 1S 0.06936 0.00000 0.03589 -0.06216 0.00000 22 2S -0.28534 0.00000 0.05130 -0.08886 0.00000 23 3PX 0.00159 0.00000 0.02084 -0.00298 0.00000 24 3PY -0.01517 0.00000 0.02109 0.02084 0.00000 25 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00525 26 6 H 1S 0.01358 0.00000 -0.15572 -0.26971 0.00000 27 2S 1.00732 0.00000 -0.46477 -0.80500 0.00000 28 3PX 0.00359 0.00000 0.00736 0.01679 0.00000 29 3PY 0.00571 0.00000 0.00829 0.00736 0.00000 30 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 31 7 B 1S -0.08162 0.00000 -0.00431 -0.00746 0.00000 32 2S 0.00659 0.00000 -0.38571 -0.66806 0.00000 33 2PX -0.33463 0.00000 -0.30515 -0.35322 0.00000 34 2PY -0.05429 0.00000 -0.00085 -0.30515 0.00000 35 2PZ 0.00000 0.67325 0.00000 0.00000 0.46743 36 3S 2.01720 0.00000 0.69395 1.20195 0.00000 37 3PX -1.85728 0.00000 0.81227 1.20934 0.00000 38 3PY -0.84642 0.00000 0.27141 0.81227 0.00000 39 3PZ 0.00000 -0.59886 0.00000 0.00000 -0.57134 40 4XX 0.01133 0.00000 -0.06668 -0.06001 0.00000 41 4YY 0.00437 0.00000 -0.00445 -0.06319 0.00000 42 4ZZ 0.03484 0.00000 0.00899 0.01558 0.00000 43 4XY 0.01933 0.00000 0.00184 -0.03381 0.00000 44 4XZ 0.00000 0.00686 0.00000 0.00000 -0.01711 45 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01907 46 8 B 1S 0.00000 0.00000 0.00861 0.00000 0.00000 47 2S 0.00000 0.00000 0.77141 0.00000 0.00000 48 2PX -0.24059 0.00000 0.00000 0.17533 0.00000 49 2PY 0.00000 0.00000 -0.52940 0.00000 0.00000 50 2PZ 0.00000 0.67325 0.00000 0.00000 -0.93486 51 3S 0.00000 0.00000 -1.38789 0.00000 0.00000 52 3PX -0.39124 0.00000 0.00000 -0.19755 0.00000 53 3PY 0.00000 0.00000 1.67830 0.00000 0.00000 54 3PZ 0.00000 -0.59886 0.00000 0.00000 1.14269 55 4XX 0.00000 0.00000 0.04277 0.00000 0.00000 56 4YY 0.00000 0.00000 0.09949 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.01799 0.00000 0.00000 58 4XY 0.01237 0.00000 0.00000 -0.03699 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00792 0.00000 0.00000 -0.04871 61 9 B 1S 0.08162 0.00000 -0.00431 0.00746 0.00000 62 2S -0.00659 0.00000 -0.38571 0.66806 0.00000 63 2PX -0.33463 0.00000 0.30515 -0.35322 0.00000 64 2PY 0.05429 0.00000 -0.00085 0.30515 0.00000 65 2PZ 0.00000 0.67325 0.00000 0.00000 0.46743 66 3S -2.01720 0.00000 0.69395 -1.20195 0.00000 67 3PX -1.85728 0.00000 -0.81227 1.20934 0.00000 68 3PY 0.84642 0.00000 0.27141 -0.81227 0.00000 69 3PZ 0.00000 -0.59886 0.00000 0.00000 -0.57134 70 4XX -0.01133 0.00000 -0.06668 0.06001 0.00000 71 4YY -0.00437 0.00000 -0.00445 0.06319 0.00000 72 4ZZ -0.03484 0.00000 0.00899 -0.01558 0.00000 73 4XY 0.01933 0.00000 -0.00184 -0.03381 0.00000 74 4XZ 0.00000 -0.00686 0.00000 0.00000 0.01711 75 4YZ 0.00000 0.00396 0.00000 0.00000 -0.01907 76 10 N 1S 0.00000 0.00000 0.00493 0.00000 0.00000 77 2S 0.00000 0.00000 -0.09795 0.00000 0.00000 78 2PX -0.24235 0.00000 0.00000 -0.05387 0.00000 79 2PY 0.00000 0.00000 0.09557 0.00000 0.00000 80 2PZ 0.00000 -0.01341 0.00000 0.00000 0.05136 81 3S 0.00000 0.00000 0.34982 0.00000 0.00000 82 3PX -1.14706 0.00000 0.00000 -0.12695 0.00000 83 3PY 0.00000 0.00000 -0.09670 0.00000 0.00000 84 3PZ 0.00000 0.11945 0.00000 0.00000 0.09159 85 4XX 0.00000 0.00000 0.02281 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.03367 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.01392 0.00000 0.00000 88 4XY -0.04905 0.00000 0.00000 0.00064 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.02693 0.00000 0.00000 -0.03147 91 11 N 1S -0.03039 0.00000 -0.00246 -0.00427 0.00000 92 2S 0.03221 0.00000 0.04897 0.08483 0.00000 93 2PX 0.03028 0.00000 0.06471 0.05821 0.00000 94 2PY 0.15740 0.00000 -0.01651 0.06471 0.00000 95 2PZ 0.00000 -0.01341 0.00000 0.00000 -0.02568 96 3S 0.69164 0.00000 -0.17491 -0.30295 0.00000 97 3PX 0.18884 0.00000 0.01310 -0.10426 0.00000 98 3PY 0.77128 0.00000 -0.11939 0.01310 0.00000 99 3PZ 0.00000 0.11945 0.00000 0.00000 -0.04580 100 4XX 0.00077 0.00000 0.01019 0.01669 0.00000 101 4YY -0.00604 0.00000 -0.00476 -0.00729 0.00000 102 4ZZ -0.01778 0.00000 0.00696 0.01205 0.00000 103 4XY -0.04223 0.00000 0.01385 0.02462 0.00000 104 4XZ 0.00000 0.02332 0.00000 0.00000 -0.03433 105 4YZ 0.00000 0.01347 0.00000 0.00000 0.02800 106 12 N 1S 0.03039 0.00000 -0.00246 0.00427 0.00000 107 2S -0.03221 0.00000 0.04897 -0.08483 0.00000 108 2PX 0.03028 0.00000 -0.06471 0.05821 0.00000 109 2PY -0.15740 0.00000 -0.01651 -0.06471 0.00000 110 2PZ 0.00000 -0.01341 0.00000 0.00000 -0.02568 111 3S -0.69164 0.00000 -0.17491 0.30295 0.00000 112 3PX 0.18884 0.00000 -0.01310 -0.10426 0.00000 113 3PY -0.77128 0.00000 -0.11939 -0.01310 0.00000 114 3PZ 0.00000 0.11945 0.00000 0.00000 -0.04580 115 4XX -0.00077 0.00000 0.01019 -0.01669 0.00000 116 4YY 0.00604 0.00000 -0.00476 0.00729 0.00000 117 4ZZ 0.01778 0.00000 0.00696 -0.01205 0.00000 118 4XY -0.04223 0.00000 -0.01385 0.02462 0.00000 119 4XZ 0.00000 -0.02332 0.00000 0.00000 0.03433 120 4YZ 0.00000 0.01347 0.00000 0.00000 0.02800 41 42 43 44 45 (E")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.47914 0.50080 0.55304 0.55304 0.63674 1 1 H 1S 0.00000 -0.21792 -0.13708 0.00000 -0.19146 2 2S 0.00000 -0.02056 -0.30437 0.00000 0.13918 3 3PX 0.00000 0.00000 0.00000 0.00192 0.00000 4 3PY 0.00000 -0.02124 -0.02419 0.00000 -0.00038 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.25284 -0.00731 0.01267 0.15061 7 2S 0.00000 -0.28073 -0.10247 0.17748 0.01822 8 3PX 0.00000 -0.00688 -0.00366 -0.00800 0.00156 9 3PY 0.00000 0.00397 -0.01223 -0.00366 -0.00090 10 3PZ -0.00285 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.21792 0.06854 0.11871 -0.19146 12 2S 0.00000 -0.02056 0.15218 0.26359 0.13918 13 3PX 0.00000 0.01839 -0.01131 -0.01766 0.00033 14 3PY 0.00000 0.01062 -0.00460 -0.01131 0.00019 15 3PZ -0.00909 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.25284 0.01463 0.00000 0.15061 17 2S 0.00000 -0.28073 0.20494 0.00000 0.01822 18 3PX 0.00000 0.00000 0.00000 -0.01435 0.00000 19 3PY 0.00000 -0.00794 -0.00589 0.00000 0.00180 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.21792 0.06854 -0.11871 -0.19146 22 2S 0.00000 -0.02056 0.15218 -0.26359 0.13918 23 3PX 0.00000 -0.01839 0.01131 -0.01766 -0.00033 24 3PY 0.00000 0.01062 -0.00460 0.01131 0.00019 25 3PZ 0.00909 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.25284 -0.00731 -0.01267 0.15061 27 2S 0.00000 -0.28073 -0.10247 -0.17748 0.01822 28 3PX 0.00000 0.00688 0.00366 -0.00800 -0.00156 29 3PY 0.00000 0.00397 -0.01223 0.00366 -0.00090 30 3PZ 0.00285 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 -0.00502 0.01109 0.01921 0.08314 32 2S 0.00000 -0.50174 -0.36771 -0.63690 -0.48446 33 2PX 0.00000 -0.28704 0.46135 -0.02193 0.34452 34 2PY 0.00000 -0.16572 -0.55466 0.46135 0.19891 35 2PZ -0.80961 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.92094 0.33385 0.57825 0.39633 37 3PX 0.00000 0.61953 -0.45527 0.30499 -0.47114 38 3PY 0.00000 0.35768 0.83069 -0.45527 -0.27201 39 3PZ 0.98960 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.07717 0.06967 -0.07278 0.03820 41 4YY 0.00000 -0.01093 -0.08838 0.04037 0.04753 42 4ZZ 0.00000 0.00384 -0.01039 -0.01800 -0.07304 43 4XY 0.00000 -0.06624 -0.06532 0.01582 -0.00934 44 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.01711 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00502 -0.02218 0.00000 0.08314 47 2S 0.00000 -0.50174 0.73543 0.00000 -0.48446 48 2PX 0.00000 0.00000 0.00000 -0.82102 0.00000 49 2PY 0.00000 0.33145 0.24443 0.00000 -0.39781 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.92094 -0.66770 0.00000 0.39633 52 3PX 0.00000 0.00000 0.00000 1.09354 0.00000 53 3PY 0.00000 -0.71537 0.04215 0.00000 0.54403 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.02219 -0.00025 0.00000 0.05220 56 4YY 0.00000 -0.11030 0.03768 0.00000 0.03353 57 4ZZ 0.00000 0.00384 0.02078 0.00000 -0.07304 58 4XY 0.00000 0.00000 0.00000 0.12896 0.00000 59 4XZ 0.00919 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 -0.00502 0.01109 -0.01921 0.08314 62 2S 0.00000 -0.50174 -0.36771 0.63690 -0.48446 63 2PX 0.00000 0.28704 -0.46135 -0.02193 -0.34452 64 2PY 0.00000 -0.16572 -0.55466 -0.46135 0.19891 65 2PZ 0.80961 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.92094 0.33385 -0.57825 0.39633 67 3PX 0.00000 -0.61953 0.45527 0.30499 0.47114 68 3PY 0.00000 0.35768 0.83069 0.45527 -0.27201 69 3PZ -0.98960 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.07717 0.06967 0.07278 0.03820 71 4YY 0.00000 -0.01093 -0.08838 -0.04037 0.04753 72 4ZZ 0.00000 0.00384 -0.01039 0.01800 -0.07304 73 4XY 0.00000 0.06624 0.06532 0.01582 0.00934 74 4XZ 0.03883 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.01711 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.01482 -0.05579 0.00000 -0.03829 77 2S 0.00000 0.06853 0.19350 0.00000 0.27905 78 2PX 0.00000 0.00000 0.00000 -0.00982 0.00000 79 2PY 0.00000 -0.05111 -0.10787 0.00000 -0.31091 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.01274 -0.36337 0.00000 -0.50655 82 3PX 0.00000 0.00000 0.00000 0.14410 0.00000 83 3PY 0.00000 -0.03937 -0.14056 0.00000 0.32896 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.03276 -0.11891 0.00000 -0.02093 86 4YY 0.00000 -0.04470 -0.02842 0.00000 -0.02974 87 4ZZ 0.00000 0.03481 0.09237 0.00000 0.09798 88 4XY 0.00000 0.00000 0.00000 0.01044 0.00000 89 4XZ -0.04782 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.01482 0.02789 0.04831 -0.03829 92 2S 0.00000 0.06853 -0.09675 -0.16758 0.27905 93 2PX 0.00000 0.04426 -0.04246 -0.08336 0.26926 94 2PY 0.00000 0.02555 -0.03433 -0.04246 0.15546 95 2PZ 0.04448 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.01274 0.18168 0.31469 -0.50655 97 3PX 0.00000 0.03410 -0.12326 -0.06939 -0.28489 98 3PY 0.00000 0.01969 0.07294 -0.12326 -0.16448 99 3PZ 0.07932 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.02534 0.03231 0.04029 -0.02754 101 4YY 0.00000 0.01340 0.04136 0.08730 -0.02313 102 4ZZ 0.00000 0.03481 -0.04618 -0.07999 0.09798 103 4XY 0.00000 -0.03873 -0.02714 -0.03657 -0.00440 104 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.03433 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01482 0.02789 -0.04831 -0.03829 107 2S 0.00000 0.06853 -0.09675 0.16758 0.27905 108 2PX 0.00000 -0.04426 0.04246 -0.08336 -0.26926 109 2PY 0.00000 0.02555 -0.03433 0.04246 0.15546 110 2PZ -0.04448 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.01274 0.18168 -0.31469 -0.50655 112 3PX 0.00000 -0.03410 0.12326 -0.06939 0.28489 113 3PY 0.00000 0.01969 0.07294 0.12326 -0.16448 114 3PZ -0.07932 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.02534 0.03231 -0.04029 -0.02754 116 4YY 0.00000 0.01340 0.04136 -0.08730 -0.02313 117 4ZZ 0.00000 0.03481 -0.04618 0.07999 0.09798 118 4XY 0.00000 0.03873 0.02714 -0.03657 0.00440 119 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.03433 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67007 0.76395 0.76395 0.79019 0.79019 1 1 H 1S 0.00000 0.01714 0.00000 0.00000 0.00000 2 2S 0.00000 -0.05763 0.00000 0.00000 0.00000 3 3PX -0.04822 0.00000 -0.02754 0.00000 0.00000 4 3PY 0.00000 -0.02982 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.01190 6 2 H 1S 0.00000 0.04951 -0.08576 0.00000 0.00000 7 2S 0.00000 -1.26012 2.18259 0.00000 0.00000 8 3PX -0.01606 -0.00874 0.01817 0.00000 0.00000 9 3PY -0.02781 0.00807 -0.00874 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.01550 -0.00895 11 3 H 1S 0.00000 -0.00857 -0.01484 0.00000 0.00000 12 2S 0.00000 0.02881 0.04991 0.00000 0.00000 13 3PX 0.02411 -0.00099 -0.02925 0.00000 0.00000 14 3PY -0.04176 -0.02811 -0.00099 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.01031 -0.00595 16 4 H 1S 0.00000 -0.09902 0.00000 0.00000 0.00000 17 2S 0.00000 2.52024 0.00000 0.00000 0.00000 18 3PX 0.03211 0.00000 0.00303 0.00000 0.00000 19 3PY 0.00000 0.02321 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01790 21 5 H 1S 0.00000 -0.00857 0.01484 0.00000 0.00000 22 2S 0.00000 0.02881 -0.04991 0.00000 0.00000 23 3PX 0.02411 0.00099 -0.02925 0.00000 0.00000 24 3PY 0.04176 -0.02811 0.00099 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.01031 -0.00595 26 6 H 1S 0.00000 0.04951 0.08576 0.00000 0.00000 27 2S 0.00000 -1.26012 -2.18259 0.00000 0.00000 28 3PX -0.01606 0.00874 0.01817 0.00000 0.00000 29 3PY 0.02781 0.00807 0.00874 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.01550 -0.00895 31 7 B 1S 0.00000 0.01191 0.02063 0.00000 0.00000 32 2S 0.00000 0.51220 0.88715 0.00000 0.00000 33 2PX -0.35720 -0.03524 -0.50712 0.00000 0.00000 34 2PY 0.61868 -0.46642 -0.03524 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.05944 0.03432 36 3S 0.00000 -1.27303 -2.20496 0.00000 0.00000 37 3PX 0.13688 1.50839 3.62716 0.00000 0.00000 38 3PY -0.23709 1.88543 1.50839 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.36848 -0.21274 40 4XX -0.07408 0.04205 0.06279 0.00000 0.00000 41 4YY 0.07408 -0.04593 -0.06950 0.00000 0.00000 42 4ZZ 0.00000 -0.00130 -0.00224 0.00000 0.00000 43 4XY 0.04939 0.07638 0.13899 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00152 0.01715 45 4YZ 0.00000 0.00000 0.00000 -0.01715 -0.02132 46 8 B 1S 0.00000 -0.02382 0.00000 0.00000 0.00000 47 2S 0.00000 -1.02439 0.00000 0.00000 0.00000 48 2PX 0.71439 0.00000 -0.44607 0.00000 0.00000 49 2PY 0.00000 -0.52746 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06864 51 3S 0.00000 2.54607 0.00000 0.00000 0.00000 52 3PX -0.27376 0.00000 1.01456 0.00000 0.00000 53 3PY 0.00000 4.49803 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.42548 55 4XX 0.00000 0.16243 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.15468 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00259 0.00000 0.00000 0.00000 58 4XY -0.09877 0.00000 0.00670 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.03122 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00838 61 9 B 1S 0.00000 0.01191 -0.02063 0.00000 0.00000 62 2S 0.00000 0.51220 -0.88715 0.00000 0.00000 63 2PX -0.35720 0.03524 -0.50712 0.00000 0.00000 64 2PY -0.61868 -0.46642 0.03524 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.05944 0.03432 66 3S 0.00000 -1.27303 2.20496 0.00000 0.00000 67 3PX 0.13688 -1.50839 3.62716 0.00000 0.00000 68 3PY 0.23709 1.88543 -1.50839 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.36848 -0.21274 70 4XX 0.07408 0.04205 -0.06279 0.00000 0.00000 71 4YY -0.07408 -0.04593 0.06950 0.00000 0.00000 72 4ZZ 0.00000 -0.00130 0.00224 0.00000 0.00000 73 4XY 0.04939 -0.07638 0.13899 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00152 -0.01715 75 4YZ 0.00000 0.00000 0.00000 0.01715 -0.02132 76 10 N 1S 0.00000 -0.02504 0.00000 0.00000 0.00000 77 2S 0.00000 0.14125 0.00000 0.00000 0.00000 78 2PX -0.33945 0.00000 -0.33393 0.00000 0.00000 79 2PY 0.00000 0.15836 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.82504 81 3S 0.00000 0.86554 0.00000 0.00000 0.00000 82 3PX -0.22725 0.00000 0.73385 0.00000 0.00000 83 3PY 0.00000 -0.90034 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 1.07535 85 4XX 0.00000 0.01907 0.00000 0.00000 0.00000 86 4YY 0.00000 0.06056 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.02960 0.00000 0.00000 0.00000 88 4XY -0.07972 0.00000 -0.12508 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.01251 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.04034 91 11 N 1S 0.00000 0.01252 0.02169 0.00000 0.00000 92 2S 0.00000 -0.07063 -0.12233 0.00000 0.00000 93 2PX 0.16973 0.21317 0.03529 0.00000 0.00000 94 2PY -0.29398 -0.21086 0.21317 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.71450 0.41252 96 3S 0.00000 -0.43277 -0.74958 0.00000 0.00000 97 3PX 0.11362 -0.70762 -0.49180 0.00000 0.00000 98 3PY -0.19680 0.32530 -0.70762 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.93128 -0.53767 100 4XX -0.05979 -0.10634 0.00344 0.00000 0.00000 101 4YY 0.05979 0.06652 -0.07240 0.00000 0.00000 102 4ZZ 0.00000 0.01480 0.02564 0.00000 0.00000 103 4XY 0.03986 0.04379 -0.04924 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.02713 0.02288 105 4YZ 0.00000 0.00000 0.00000 -0.02288 0.00070 106 12 N 1S 0.00000 0.01252 -0.02169 0.00000 0.00000 107 2S 0.00000 -0.07063 0.12233 0.00000 0.00000 108 2PX 0.16973 -0.21317 0.03529 0.00000 0.00000 109 2PY 0.29398 -0.21086 -0.21317 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.71450 0.41252 111 3S 0.00000 -0.43277 0.74958 0.00000 0.00000 112 3PX 0.11362 0.70762 -0.49180 0.00000 0.00000 113 3PY 0.19680 0.32530 0.70762 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.93128 -0.53767 115 4XX 0.05979 -0.10634 -0.00344 0.00000 0.00000 116 4YY -0.05979 0.06652 0.07240 0.00000 0.00000 117 4ZZ 0.00000 0.01480 -0.02564 0.00000 0.00000 118 4XY 0.03986 -0.04379 -0.04924 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.02713 -0.02288 120 4YZ 0.00000 0.00000 0.00000 0.02288 0.00070 51 52 53 54 55 (E')--V (E')--V (A1')--V (A2")--V (A1')--V Eigenvalues -- 0.83807 0.83807 0.87433 0.88029 0.88505 1 1 H 1S -0.55556 0.00000 -0.38510 0.00000 0.20783 2 2S 1.45371 0.00000 0.59155 0.00000 -0.84184 3 3PX 0.00000 0.01453 0.00000 0.00000 0.00000 4 3PY -0.13880 0.00000 -0.04528 0.00000 0.09887 5 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 6 2 H 1S -0.15279 -0.26464 -0.26813 0.00000 -0.19718 7 2S 0.70242 1.21663 1.67785 0.00000 1.10061 8 3PX 0.00879 0.04258 0.03511 0.00000 0.00374 9 3PY -0.03243 -0.00879 -0.02027 0.00000 -0.00216 10 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 11 3 H 1S 0.27778 -0.48113 -0.38510 0.00000 0.20783 12 2S -0.72685 1.25895 0.59155 0.00000 -0.84184 13 3PX -0.05381 0.10773 0.03921 0.00000 -0.08563 14 3PY -0.04559 0.05381 0.02264 0.00000 -0.04944 15 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 16 4 H 1S 0.30558 0.00000 -0.26813 0.00000 -0.19718 17 2S -1.40485 0.00000 1.67785 0.00000 1.10061 18 3PX 0.00000 0.02736 0.00000 0.00000 0.00000 19 3PY -0.04765 0.00000 0.04054 0.00000 0.00432 20 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 21 5 H 1S 0.27778 0.48113 -0.38510 0.00000 0.20783 22 2S -0.72685 -1.25895 0.59155 0.00000 -0.84184 23 3PX 0.05381 0.10773 -0.03921 0.00000 0.08563 24 3PY -0.04559 -0.05381 0.02264 0.00000 -0.04944 25 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 26 6 H 1S -0.15279 0.26464 -0.26813 0.00000 -0.19718 27 2S 0.70242 -1.21663 1.67785 0.00000 1.10061 28 3PX -0.00879 0.04258 -0.03511 0.00000 -0.00374 29 3PY -0.03243 0.00879 -0.02027 0.00000 -0.00216 30 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 31 7 B 1S -0.02262 0.03918 0.01516 0.00000 0.02378 32 2S 0.16439 -0.28474 0.65173 0.00000 0.50454 33 2PX 0.12049 -0.20629 0.23509 0.00000 -0.07287 34 2PY 0.06716 -0.12049 0.13573 0.00000 -0.04207 35 2PZ 0.00000 0.00000 0.00000 -0.02507 0.00000 36 3S -0.64794 1.12227 -1.64234 0.00000 -0.30762 37 3PX -0.29048 0.95835 -1.23574 0.00000 -0.99326 38 3PY -0.62293 0.29048 -0.71346 0.00000 -0.57346 39 3PZ 0.00000 0.00000 0.00000 -0.54115 0.00000 40 4XX -0.09871 0.10902 -0.10540 0.00000 -0.03216 41 4YY 0.01446 0.03691 0.05770 0.00000 0.03932 42 4ZZ 0.04968 -0.08604 0.06521 0.00000 0.01895 43 4XY -0.04163 0.11342 -0.16310 0.00000 -0.07147 44 4XZ 0.00000 0.00000 0.00000 -0.05455 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.03150 0.00000 46 8 B 1S 0.04524 0.00000 0.01516 0.00000 0.02378 47 2S -0.32879 0.00000 0.65173 0.00000 0.50454 48 2PX 0.00000 0.00241 0.00000 0.00000 0.00000 49 2PY 0.27586 0.00000 -0.27145 0.00000 0.08414 50 2PZ 0.00000 0.00000 0.00000 -0.02507 0.00000 51 3S 1.29589 0.00000 -1.64234 0.00000 -0.30762 52 3PX 0.00000 0.45522 0.00000 0.00000 0.00000 53 3PY -1.12606 0.00000 1.42691 0.00000 1.14692 54 3PZ 0.00000 0.00000 0.00000 -0.54115 0.00000 55 4XX -0.03479 0.00000 0.13925 0.00000 0.07506 56 4YY 0.20329 0.00000 -0.18695 0.00000 -0.06789 57 4ZZ -0.09936 0.00000 0.06521 0.00000 0.01895 58 4XY 0.00000 0.04131 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 0.06299 0.00000 61 9 B 1S -0.02262 -0.03918 0.01516 0.00000 0.02378 62 2S 0.16439 0.28474 0.65173 0.00000 0.50454 63 2PX -0.12049 -0.20629 -0.23509 0.00000 0.07287 64 2PY 0.06716 0.12049 0.13573 0.00000 -0.04207 65 2PZ 0.00000 0.00000 0.00000 -0.02507 0.00000 66 3S -0.64794 -1.12227 -1.64234 0.00000 -0.30762 67 3PX 0.29048 0.95835 1.23574 0.00000 0.99326 68 3PY -0.62293 -0.29048 -0.71346 0.00000 -0.57346 69 3PZ 0.00000 0.00000 0.00000 -0.54115 0.00000 70 4XX -0.09871 -0.10902 -0.10540 0.00000 -0.03216 71 4YY 0.01446 -0.03691 0.05770 0.00000 0.03932 72 4ZZ 0.04968 0.08604 0.06521 0.00000 0.01895 73 4XY 0.04163 0.11342 0.16310 0.00000 0.07147 74 4XZ 0.00000 0.00000 0.00000 0.05455 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.03150 0.00000 76 10 N 1S -0.03119 0.00000 0.00405 0.00000 0.02594 77 2S 0.19809 0.00000 0.02852 0.00000 -0.09782 78 2PX 0.00000 0.18517 0.00000 0.00000 0.00000 79 2PY 0.46049 0.00000 0.13740 0.00000 -0.48893 80 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 81 3S -0.24009 0.00000 -0.44110 0.00000 -0.31661 82 3PX 0.00000 -0.26305 0.00000 0.00000 0.00000 83 3PY -0.85135 0.00000 0.25382 0.00000 1.31642 84 3PZ 0.00000 0.00000 0.00000 0.96251 0.00000 85 4XX 0.11183 0.00000 0.05525 0.00000 0.00362 86 4YY -0.21306 0.00000 -0.12797 0.00000 0.02666 87 4ZZ 0.08201 0.00000 0.04932 0.00000 -0.02691 88 4XY 0.00000 0.01191 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00696 0.00000 91 11 N 1S 0.01559 -0.02701 0.00405 0.00000 0.02594 92 2S -0.09905 0.17155 0.02852 0.00000 -0.09782 93 2PX 0.27958 -0.29908 -0.11900 0.00000 0.42343 94 2PY -0.02375 -0.27958 -0.06870 0.00000 0.24447 95 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 96 3S 0.12004 -0.20792 -0.44110 0.00000 -0.31661 97 3PX -0.48255 0.57275 -0.21981 0.00000 -1.14005 98 3PY -0.01555 0.48255 -0.12691 0.00000 -0.65821 99 3PZ 0.00000 0.00000 0.00000 0.96251 0.00000 100 4XX 0.05818 -0.11864 -0.08216 0.00000 0.02090 101 4YY -0.00757 0.03097 0.00944 0.00000 0.00938 102 4ZZ -0.04101 0.07103 0.04932 0.00000 -0.02691 103 4XY 0.08638 -0.13770 -0.09161 0.00000 0.01152 104 4XZ 0.00000 0.00000 0.00000 0.00603 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00348 0.00000 106 12 N 1S 0.01559 0.02701 0.00405 0.00000 0.02594 107 2S -0.09905 -0.17155 0.02852 0.00000 -0.09782 108 2PX -0.27958 -0.29908 0.11900 0.00000 -0.42343 109 2PY -0.02375 0.27958 -0.06870 0.00000 0.24447 110 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 111 3S 0.12004 0.20792 -0.44110 0.00000 -0.31661 112 3PX 0.48255 0.57275 0.21981 0.00000 1.14005 113 3PY -0.01555 -0.48255 -0.12691 0.00000 -0.65821 114 3PZ 0.00000 0.00000 0.00000 0.96251 0.00000 115 4XX 0.05818 0.11864 -0.08216 0.00000 0.02090 116 4YY -0.00757 -0.03097 0.00944 0.00000 0.00938 117 4ZZ -0.04101 -0.07103 0.04932 0.00000 -0.02691 118 4XY -0.08638 -0.13770 0.09161 0.00000 -0.01152 119 4XZ 0.00000 0.00000 0.00000 -0.00603 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00348 0.00000 56 57 58 59 60 (E')--V (E')--V (A2')--V (E')--V (E')--V Eigenvalues -- 0.88917 0.88917 1.02091 1.07220 1.07220 1 1 H 1S 0.26760 0.00000 0.00000 -0.08073 0.00000 2 2S -0.94812 0.00000 0.00000 0.00156 0.00000 3 3PX 0.00000 -0.00320 0.05827 0.00000 0.10878 4 3PY 0.07835 0.00000 0.00000 -0.02736 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.29236 -0.50639 0.00000 0.27916 -0.48351 7 2S 0.86257 1.49402 0.00000 0.06239 -0.10807 8 3PX 0.02373 0.03755 0.00425 -0.01259 0.02798 9 3PY -0.01015 -0.02373 0.00735 0.01344 -0.01259 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.13380 0.23175 0.00000 0.04037 0.06992 12 2S 0.47406 -0.82110 0.00000 -0.00078 -0.00135 13 3PX 0.03254 -0.05956 -0.02913 -0.05895 0.00668 14 3PY 0.02199 -0.03254 0.05046 0.07474 -0.05895 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.58473 0.00000 0.00000 -0.55831 0.00000 17 2S -1.72514 0.00000 0.00000 -0.12479 0.00000 18 3PX 0.00000 -0.00355 -0.00849 0.00000 0.00617 19 3PY -0.05125 0.00000 0.00000 0.03524 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.13380 -0.23175 0.00000 0.04037 -0.06992 22 2S 0.47406 0.82110 0.00000 -0.00078 0.00135 23 3PX -0.03254 -0.05956 -0.02913 0.05895 0.00668 24 3PY 0.02199 0.03254 -0.05046 0.07474 0.05895 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.29236 0.50639 0.00000 0.27916 0.48351 27 2S 0.86257 -1.49402 0.00000 0.06239 0.10807 28 3PX -0.02373 0.03755 0.00425 0.01259 0.02798 29 3PY -0.01015 0.02373 -0.00735 0.01344 0.01259 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.03462 0.05996 0.00000 -0.03178 -0.05505 32 2S 0.18518 -0.32075 0.00000 -0.37223 -0.64473 33 2PX 0.11546 -0.21303 0.18998 -0.11139 0.10087 34 2PY 0.07970 -0.11546 -0.32905 0.22950 -0.11139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.30722 2.26418 0.00000 -0.69587 -1.20529 37 3PX -0.71618 0.36143 0.81484 -0.42120 -0.22262 38 3PY 0.46555 0.71618 -1.41135 0.26373 -0.42120 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01886 0.15200 -0.18634 0.05228 0.02275 41 4YY -0.13064 0.04161 0.18634 -0.11301 -0.12794 42 4ZZ 0.06780 -0.11744 0.00000 0.01545 0.02675 43 4XY -0.06373 -0.01272 0.12423 0.08700 0.19589 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 8 B 1S 0.06924 0.00000 0.00000 0.06357 0.00000 47 2S -0.37037 0.00000 0.00000 0.74447 0.00000 48 2PX 0.00000 -0.01304 -0.37996 0.00000 0.29381 49 2PY 0.27969 0.00000 0.00000 0.03656 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 2.61444 0.00000 0.00000 1.39175 0.00000 52 3PX 0.00000 -0.87904 -1.62968 0.00000 0.50691 53 3PY -0.77492 0.00000 0.00000 -0.46580 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.09093 0.00000 0.00000 0.27388 0.00000 56 4YY 0.13263 0.00000 0.00000 -0.15241 0.00000 57 4ZZ -0.13561 0.00000 0.00000 -0.03089 0.00000 58 4XY 0.00000 -0.12310 -0.24846 0.00000 0.04520 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 9 B 1S -0.03462 -0.05996 0.00000 -0.03178 0.05505 62 2S 0.18518 0.32075 0.00000 -0.37223 0.64473 63 2PX -0.11546 -0.21303 0.18998 0.11139 0.10087 64 2PY 0.07970 0.11546 0.32905 0.22950 0.11139 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.30722 -2.26418 0.00000 -0.69587 1.20529 67 3PX 0.71618 0.36143 0.81484 0.42120 -0.22262 68 3PY 0.46555 -0.71618 1.41135 0.26373 0.42120 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01886 -0.15200 0.18634 0.05228 -0.02275 71 4YY -0.13064 -0.04161 -0.18634 -0.11301 0.12794 72 4ZZ 0.06780 0.11744 0.00000 0.01545 -0.02675 73 4XY 0.06373 -0.01272 0.12423 -0.08700 0.19589 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 10 N 1S 0.01510 0.00000 0.00000 0.00005 0.00000 77 2S -0.23363 0.00000 0.00000 -0.34088 0.00000 78 2PX 0.00000 0.46541 -0.38405 0.00000 -0.45915 79 2PY -0.27595 0.00000 0.00000 0.20374 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.28984 0.00000 0.00000 0.30746 0.00000 82 3PX 0.00000 -1.53778 1.97817 0.00000 1.95813 83 3PY 0.59829 0.00000 0.00000 -0.19587 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.05738 0.00000 0.00000 -0.06062 0.00000 86 4YY 0.07034 0.00000 0.00000 -0.07277 0.00000 87 4ZZ -0.06852 0.00000 0.00000 -0.00039 0.00000 88 4XY 0.00000 0.00205 0.08715 0.00000 0.04340 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00755 0.01308 0.00000 -0.00003 -0.00004 92 2S 0.11682 -0.20233 0.00000 0.17044 0.29521 93 2PX 0.08204 0.32331 0.19202 0.28704 0.03802 94 2PY -0.41805 -0.08204 -0.33259 -0.29343 0.28704 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.14492 0.25101 0.00000 -0.15373 -0.26627 97 3PX -0.40681 -0.83316 -0.98908 -0.93271 0.34263 98 3PY 1.30290 0.40681 1.71314 1.41963 -0.93271 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.02054 0.03250 0.06536 0.06305 0.04412 101 4YY 0.01406 -0.02127 -0.06536 0.00364 0.07141 102 4ZZ 0.03426 -0.05934 0.00000 0.00019 0.00033 103 4XY -0.03104 0.05582 -0.04358 -0.01575 0.01611 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00755 -0.01308 0.00000 -0.00003 0.00004 107 2S 0.11682 0.20233 0.00000 0.17044 -0.29521 108 2PX -0.08204 0.32331 0.19202 -0.28704 0.03802 109 2PY -0.41805 0.08204 0.33259 -0.29343 -0.28704 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.14492 -0.25101 0.00000 -0.15373 0.26627 112 3PX 0.40681 -0.83316 -0.98908 0.93271 0.34263 113 3PY 1.30290 -0.40681 -1.71314 1.41963 0.93271 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.02054 -0.03250 -0.06536 0.06305 -0.04412 116 4YY 0.01406 0.02127 0.06536 0.00364 -0.07141 117 4ZZ 0.03426 0.05934 0.00000 0.00019 -0.00033 118 4XY 0.03104 0.05582 -0.04358 0.01575 0.01611 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 (A1")--V (A1')--V (A2")--V (E")--V (E")--V Eigenvalues -- 1.09348 1.11097 1.12902 1.20958 1.20958 1 1 H 1S 0.00000 -0.32841 0.00000 0.00000 0.00000 2 2S 0.00000 -0.09567 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.00684 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.09800 0.03744 0.00000 6 2 H 1S 0.00000 0.54656 0.00000 0.00000 0.00000 7 2S 0.00000 -0.07438 0.00000 0.00000 0.00000 8 3PX 0.00000 -0.05517 0.00000 0.00000 0.00000 9 3PY 0.00000 0.03185 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 -0.07771 0.08270 -0.14324 11 3 H 1S 0.00000 -0.32841 0.00000 0.00000 0.00000 12 2S 0.00000 -0.09567 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00592 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00342 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 -0.09800 -0.01872 -0.03242 16 4 H 1S 0.00000 0.54656 0.00000 0.00000 0.00000 17 2S 0.00000 -0.07438 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.06371 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.07771 -0.16540 0.00000 21 5 H 1S 0.00000 -0.32841 0.00000 0.00000 0.00000 22 2S 0.00000 -0.09567 0.00000 0.00000 0.00000 23 3PX 0.00000 -0.00592 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00342 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 -0.09800 -0.01872 0.03242 26 6 H 1S 0.00000 0.54656 0.00000 0.00000 0.00000 27 2S 0.00000 -0.07438 0.00000 0.00000 0.00000 28 3PX 0.00000 0.05517 0.00000 0.00000 0.00000 29 3PY 0.00000 0.03185 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 -0.07771 0.08270 0.14324 31 7 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 32 2S 0.00000 0.45650 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.50390 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.29093 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.01871 0.09151 0.15849 36 3S 0.00000 0.41368 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.57420 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.33152 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.19086 -0.11052 -0.19142 40 4XX 0.00000 0.05605 0.00000 0.00000 0.00000 41 4YY 0.00000 0.07964 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.07178 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.02359 0.00000 0.00000 0.00000 44 4XZ -0.21454 0.00000 -0.36798 0.18883 0.53303 45 4YZ 0.37159 0.00000 -0.21246 0.31499 0.18883 46 8 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 47 2S 0.00000 0.45650 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.58185 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.01871 -0.18301 0.00000 51 3S 0.00000 0.41368 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.66303 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.19086 0.22104 0.00000 55 4XX 0.00000 0.09143 0.00000 0.00000 0.00000 56 4YY 0.00000 0.04425 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.07178 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.42907 0.00000 0.00000 0.00000 0.20597 60 4YZ 0.00000 0.00000 0.42491 0.64205 0.00000 61 9 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 62 2S 0.00000 0.45650 0.00000 0.00000 0.00000 63 2PX 0.00000 0.50390 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.29093 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.01871 0.09151 -0.15849 66 3S 0.00000 0.41368 0.00000 0.00000 0.00000 67 3PX 0.00000 0.57420 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.33152 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.19086 -0.11052 0.19142 70 4XX 0.00000 0.05605 0.00000 0.00000 0.00000 71 4YY 0.00000 0.07964 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.07178 0.00000 0.00000 0.00000 73 4XY 0.00000 0.02359 0.00000 0.00000 0.00000 74 4XZ -0.21454 0.00000 0.36798 -0.18883 0.53303 75 4YZ -0.37159 0.00000 -0.21246 0.31499 -0.18883 76 10 N 1S 0.00000 0.03116 0.00000 0.00000 0.00000 77 2S 0.00000 0.01763 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.03297 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.07488 0.01228 0.00000 81 3S 0.00000 -0.95865 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 1.06865 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.31880 0.00879 0.00000 85 4XX 0.00000 0.07815 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.09112 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.03987 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.22657 0.00000 0.00000 0.00000 -0.17542 90 4YZ 0.00000 0.00000 -0.23012 0.13869 0.00000 91 11 N 1S 0.00000 0.03116 0.00000 0.00000 0.00000 92 2S 0.00000 0.01763 0.00000 0.00000 0.00000 93 2PX 0.00000 0.02855 0.00000 0.00000 0.00000 94 2PY 0.00000 0.01648 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.07488 -0.00614 -0.01064 96 3S 0.00000 -0.95865 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.92548 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.53433 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.31880 -0.00439 -0.00761 100 4XX 0.00000 -0.04880 0.00000 0.00000 0.00000 101 4YY 0.00000 0.03583 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.03987 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.08463 0.00000 0.00000 0.00000 104 4XZ -0.11329 0.00000 0.19929 0.13602 0.06017 105 4YZ 0.19622 0.00000 0.11506 -0.09689 0.13602 106 12 N 1S 0.00000 0.03116 0.00000 0.00000 0.00000 107 2S 0.00000 0.01763 0.00000 0.00000 0.00000 108 2PX 0.00000 -0.02855 0.00000 0.00000 0.00000 109 2PY 0.00000 0.01648 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.07488 -0.00614 0.01064 111 3S 0.00000 -0.95865 0.00000 0.00000 0.00000 112 3PX 0.00000 0.92548 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.53433 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.31880 -0.00439 0.00761 115 4XX 0.00000 -0.04880 0.00000 0.00000 0.00000 116 4YY 0.00000 0.03583 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.03987 0.00000 0.00000 0.00000 118 4XY 0.00000 0.08463 0.00000 0.00000 0.00000 119 4XZ -0.11329 0.00000 -0.19929 -0.13602 0.06017 120 4YZ -0.19622 0.00000 0.11506 -0.09689 -0.13602 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A1')--V Eigenvalues -- 1.24711 1.24711 1.30853 1.30853 1.31038 1 1 H 1S 0.00000 -0.60931 0.00000 0.00000 -0.23790 2 2S 0.00000 -0.47361 0.00000 0.00000 -0.38240 3 3PX 0.03022 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.03892 0.00000 0.00000 0.01033 5 3PZ 0.00000 0.00000 -0.20080 0.00000 0.00000 6 2 H 1S 0.06447 0.03722 0.00000 0.00000 -0.01694 7 2S -0.25107 -0.14495 0.00000 0.00000 -0.14111 8 3PX 0.01071 -0.03975 0.00000 0.00000 0.00161 9 3PY 0.03975 -0.05661 0.00000 0.00000 -0.00093 10 3PZ 0.00000 0.00000 -0.00515 0.00892 0.00000 11 3 H 1S -0.52768 0.30465 0.00000 0.00000 -0.23790 12 2S -0.41016 0.23681 0.00000 0.00000 -0.38240 13 3PX -0.02164 0.02994 0.00000 0.00000 -0.00895 14 3PY -0.02994 -0.01293 0.00000 0.00000 -0.00517 15 3PZ 0.00000 0.00000 0.10040 0.17390 0.00000 16 4 H 1S 0.00000 -0.07444 0.00000 0.00000 -0.01694 17 2S 0.00000 0.28991 0.00000 0.00000 -0.14111 18 3PX 0.07956 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.01224 0.00000 0.00000 0.00186 20 3PZ 0.00000 0.00000 0.01030 0.00000 0.00000 21 5 H 1S 0.52768 0.30465 0.00000 0.00000 -0.23790 22 2S 0.41016 0.23681 0.00000 0.00000 -0.38240 23 3PX -0.02164 -0.02994 0.00000 0.00000 0.00895 24 3PY 0.02994 -0.01293 0.00000 0.00000 -0.00517 25 3PZ 0.00000 0.00000 0.10040 -0.17390 0.00000 26 6 H 1S -0.06447 0.03722 0.00000 0.00000 -0.01694 27 2S 0.25107 -0.14495 0.00000 0.00000 -0.14111 28 3PX 0.01071 0.03975 0.00000 0.00000 -0.00161 29 3PY -0.03975 -0.05661 0.00000 0.00000 -0.00093 30 3PZ 0.00000 0.00000 -0.00515 -0.00892 0.00000 31 7 B 1S -0.02704 0.01561 0.00000 0.00000 -0.01646 32 2S -0.41966 0.24229 0.00000 0.00000 -0.25722 33 2PX 0.21843 0.00556 0.00000 0.00000 0.13552 34 2PY -0.00556 -0.22486 0.00000 0.00000 0.07824 35 2PZ 0.00000 0.00000 0.00552 0.00956 0.00000 36 3S 0.48556 -0.28034 0.00000 0.00000 -1.41006 37 3PX -0.12390 0.77855 0.00000 0.00000 0.66900 38 3PY -0.77855 -0.77510 0.00000 0.00000 0.38625 39 3PZ 0.00000 0.00000 0.07493 0.12978 0.00000 40 4XX -0.06879 -0.03307 0.00000 0.00000 0.05249 41 4YY -0.00761 0.07718 0.00000 0.00000 -0.08805 42 4ZZ 0.09436 -0.05448 0.00000 0.00000 0.06508 43 4XY 0.02287 0.03532 0.00000 0.00000 0.14054 44 4XZ 0.00000 0.00000 -0.30915 0.03525 0.00000 45 4YZ 0.00000 0.00000 0.39223 -0.30915 0.00000 46 8 B 1S 0.00000 -0.03122 0.00000 0.00000 -0.01646 47 2S 0.00000 -0.48458 0.00000 0.00000 -0.25722 48 2PX 0.22807 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.21522 0.00000 0.00000 -0.15648 50 2PZ 0.00000 0.00000 -0.01103 0.00000 0.00000 51 3S 0.00000 0.56067 0.00000 0.00000 -1.41006 52 3PX 1.22460 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.57339 0.00000 0.00000 -0.77250 54 3PZ 0.00000 0.00000 -0.14986 0.00000 0.00000 55 4XX 0.00000 -0.04626 0.00000 0.00000 -0.15832 56 4YY 0.00000 -0.04197 0.00000 0.00000 0.12276 57 4ZZ 0.00000 0.10896 0.00000 0.00000 0.06508 58 4XY 0.08404 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.57072 0.00000 60 4YZ 0.00000 0.00000 -0.14324 0.00000 0.00000 61 9 B 1S 0.02704 0.01561 0.00000 0.00000 -0.01646 62 2S 0.41966 0.24229 0.00000 0.00000 -0.25722 63 2PX 0.21843 -0.00556 0.00000 0.00000 -0.13552 64 2PY 0.00556 -0.22486 0.00000 0.00000 0.07824 65 2PZ 0.00000 0.00000 0.00552 -0.00956 0.00000 66 3S -0.48556 -0.28034 0.00000 0.00000 -1.41006 67 3PX -0.12390 -0.77855 0.00000 0.00000 -0.66900 68 3PY 0.77855 -0.77510 0.00000 0.00000 0.38625 69 3PZ 0.00000 0.00000 0.07493 -0.12978 0.00000 70 4XX 0.06879 -0.03307 0.00000 0.00000 0.05249 71 4YY 0.00761 0.07718 0.00000 0.00000 -0.08805 72 4ZZ -0.09436 -0.05448 0.00000 0.00000 0.06508 73 4XY 0.02287 -0.03532 0.00000 0.00000 -0.14054 74 4XZ 0.00000 0.00000 0.30915 0.03525 0.00000 75 4YZ 0.00000 0.00000 0.39223 0.30915 0.00000 76 10 N 1S 0.00000 -0.06904 0.00000 0.00000 -0.07084 77 2S 0.00000 -0.96274 0.00000 0.00000 -1.03980 78 2PX 0.03548 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.33706 0.00000 0.00000 -0.02297 80 2PZ 0.00000 0.00000 -0.07505 0.00000 0.00000 81 3S 0.00000 3.43008 0.00000 0.00000 3.49566 82 3PX 0.45520 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 1.13344 0.00000 0.00000 -0.32659 84 3PZ 0.00000 0.00000 -0.20392 0.00000 0.00000 85 4XX 0.00000 -0.12704 0.00000 0.00000 -0.24131 86 4YY 0.00000 -0.32976 0.00000 0.00000 -0.15112 87 4ZZ 0.00000 -0.02514 0.00000 0.00000 -0.05768 88 4XY 0.07944 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.19263 0.00000 90 4YZ 0.00000 0.00000 -0.33985 0.00000 0.00000 91 11 N 1S -0.05979 0.03452 0.00000 0.00000 -0.07084 92 2S -0.83376 0.48137 0.00000 0.00000 -1.03980 93 2PX 0.26166 -0.13058 0.00000 0.00000 0.01989 94 2PY 0.13058 -0.11088 0.00000 0.00000 0.01149 95 2PZ 0.00000 0.00000 0.03753 0.06500 0.00000 96 3S 2.97054 -1.71504 0.00000 0.00000 3.49566 97 3PX -0.73628 0.68790 0.00000 0.00000 0.28283 98 3PY -0.68790 -0.05804 0.00000 0.00000 0.16329 99 3PZ 0.00000 0.00000 0.10196 0.17660 0.00000 100 4XX -0.27148 0.08794 0.00000 0.00000 -0.17367 101 4YY -0.12412 0.14046 0.00000 0.00000 -0.21877 102 4ZZ -0.02177 0.01257 0.00000 0.00000 -0.05768 103 4XY -0.06792 0.08508 0.00000 0.00000 0.04510 104 4XZ 0.00000 0.00000 -0.06375 -0.30305 0.00000 105 4YZ 0.00000 0.00000 -0.22943 -0.06375 0.00000 106 12 N 1S 0.05979 0.03452 0.00000 0.00000 -0.07084 107 2S 0.83376 0.48137 0.00000 0.00000 -1.03980 108 2PX 0.26166 0.13058 0.00000 0.00000 -0.01989 109 2PY -0.13058 -0.11088 0.00000 0.00000 0.01149 110 2PZ 0.00000 0.00000 0.03753 -0.06500 0.00000 111 3S -2.97054 -1.71504 0.00000 0.00000 3.49566 112 3PX -0.73628 -0.68790 0.00000 0.00000 -0.28283 113 3PY 0.68790 -0.05804 0.00000 0.00000 0.16329 114 3PZ 0.00000 0.00000 0.10196 -0.17660 0.00000 115 4XX 0.27148 0.08794 0.00000 0.00000 -0.17367 116 4YY 0.12412 0.14046 0.00000 0.00000 -0.21877 117 4ZZ 0.02177 0.01257 0.00000 0.00000 -0.05768 118 4XY -0.06792 -0.08508 0.00000 0.00000 -0.04510 119 4XZ 0.00000 0.00000 0.06375 -0.30305 0.00000 120 4YZ 0.00000 0.00000 -0.22943 0.06375 0.00000 71 72 73 74 75 (E')--V (E')--V (A1')--V (A2')--V (E')--V Eigenvalues -- 1.42171 1.42171 1.49855 1.66264 1.74469 1 1 H 1S 0.32997 0.00000 0.09485 0.00000 -0.03893 2 2S 0.50373 0.00000 0.21215 0.00000 0.11374 3 3PX 0.00000 -0.02953 0.00000 0.03466 0.00000 4 3PY -0.01179 0.00000 0.00853 0.00000 0.03392 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.17807 -0.30843 0.21112 0.00000 0.07593 7 2S -0.35533 -0.61544 -0.04270 0.00000 -0.08498 8 3PX 0.04681 0.05056 -0.01611 0.10166 0.11019 9 3PY 0.00349 -0.04681 0.00930 0.17608 0.21440 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.16498 0.28576 0.09485 0.00000 0.01946 12 2S -0.25186 0.43624 0.21215 0.00000 -0.05687 13 3PX -0.01789 0.00146 -0.00739 -0.01733 -0.01047 14 3PY 0.01920 0.01789 -0.00427 0.03002 0.05206 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.35614 0.00000 0.21112 0.00000 -0.15187 17 2S 0.71065 0.00000 -0.04270 0.00000 0.16997 18 3PX 0.00000 -0.03052 0.00000 -0.20332 0.00000 19 3PY -0.07758 0.00000 -0.01860 0.00000 0.02355 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.16498 -0.28576 0.09485 0.00000 0.01946 22 2S -0.25186 -0.43624 0.21215 0.00000 -0.05687 23 3PX 0.01789 0.00146 0.00739 -0.01733 0.01047 24 3PY 0.01920 -0.01789 -0.00427 -0.03002 0.05206 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.17807 0.30843 0.21112 0.00000 0.07593 27 2S -0.35533 0.61544 -0.04270 0.00000 -0.08498 28 3PX -0.04681 0.05056 0.01611 0.10166 -0.11019 29 3PY 0.00349 0.04681 0.00930 -0.17608 0.21440 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00397 -0.00688 0.03264 0.00000 0.02470 32 2S 0.08104 -0.14036 0.08805 0.00000 0.02075 33 2PX 0.23882 -0.17686 -0.01561 0.03514 0.08810 34 2PY -0.09890 -0.23882 -0.00901 -0.06087 -0.07441 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.90848 1.57353 -0.41935 0.00000 -0.50267 37 3PX 1.09328 -1.52316 0.10485 0.02768 0.39394 38 3PY 0.26074 -1.09328 0.06054 -0.04794 -0.16296 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.14899 -0.12615 -0.23513 0.34241 -0.48689 41 4YY 0.09706 0.21610 -0.25317 -0.34241 0.23534 42 4ZZ 0.00981 -0.01700 0.57086 0.00000 0.27925 43 4XY 0.19760 -0.08611 0.01805 -0.22827 0.30731 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 8 B 1S -0.00794 0.00000 0.03264 0.00000 -0.04940 47 2S -0.16207 0.00000 0.08805 0.00000 -0.04151 48 2PX 0.00000 0.23678 0.00000 -0.07029 0.00000 49 2PY 0.31475 0.00000 0.01803 0.00000 0.07819 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.81696 0.00000 -0.41935 0.00000 1.00534 52 3PX 0.00000 0.37046 0.00000 -0.05535 0.00000 53 3PY 2.15436 0.00000 -0.12107 0.00000 0.51936 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.22531 0.00000 -0.26220 0.00000 0.35140 56 4YY -0.12144 0.00000 -0.22611 0.00000 0.15170 57 4ZZ -0.01962 0.00000 0.57086 0.00000 -0.55850 58 4XY 0.00000 0.25614 0.00000 0.45654 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 9 B 1S 0.00397 0.00688 0.03264 0.00000 0.02470 62 2S 0.08104 0.14036 0.08805 0.00000 0.02075 63 2PX -0.23882 -0.17686 0.01561 0.03514 -0.08810 64 2PY -0.09890 0.23882 -0.00901 0.06087 -0.07441 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.90848 -1.57353 -0.41935 0.00000 -0.50267 67 3PX -1.09328 -1.52316 -0.10485 0.02768 -0.39394 68 3PY 0.26074 1.09328 0.06054 0.04794 -0.16296 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.14899 0.12615 -0.23513 -0.34241 -0.48689 71 4YY 0.09706 -0.21610 -0.25317 0.34241 0.23534 72 4ZZ 0.00981 0.01700 0.57086 0.00000 0.27925 73 4XY -0.19760 -0.08611 -0.01805 -0.22827 -0.30731 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 10 N 1S -0.05306 0.00000 -0.00171 0.00000 -0.03446 77 2S -0.91360 0.00000 0.22256 0.00000 0.39842 78 2PX 0.00000 -0.25489 0.00000 -0.46376 0.00000 79 2PY 0.39574 0.00000 -0.08364 0.00000 -0.35848 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.94225 0.00000 -0.02610 0.00000 0.64332 82 3PX 0.00000 0.05863 0.00000 0.59547 0.00000 83 3PY -2.10700 0.00000 -0.23322 0.00000 0.03782 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.30008 0.00000 -0.02746 0.00000 0.01103 86 4YY -0.06758 0.00000 -0.05885 0.00000 -0.02523 87 4ZZ 0.03691 0.00000 0.25511 0.00000 0.19431 88 4XY 0.00000 0.03604 0.00000 -0.11520 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.02653 -0.04595 -0.00171 0.00000 0.01723 92 2S 0.45680 -0.79120 0.22256 0.00000 -0.19921 93 2PX 0.06099 -0.36053 0.07243 0.23188 -0.14561 94 2PY 0.29010 -0.06099 0.04182 -0.40163 -0.10628 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.47113 2.54807 -0.02610 0.00000 -0.32166 97 3PX -0.88697 1.59491 0.20198 -0.29774 -0.13443 98 3PY -0.57072 0.88697 0.11661 0.51570 0.27065 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.03945 -0.12238 -0.05100 -0.08640 -0.05114 101 4YY 0.14438 -0.19603 -0.03531 0.08640 0.05824 102 4ZZ -0.01845 0.03196 0.25511 0.00000 -0.09715 103 4XY -0.04252 0.10968 -0.01569 0.05760 0.04855 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.02653 0.04595 -0.00171 0.00000 0.01723 107 2S 0.45680 0.79120 0.22256 0.00000 -0.19921 108 2PX -0.06099 -0.36053 -0.07243 0.23188 0.14561 109 2PY 0.29010 0.06099 0.04182 0.40163 -0.10628 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.47113 -2.54807 -0.02610 0.00000 -0.32166 112 3PX 0.88697 1.59491 -0.20198 -0.29774 0.13443 113 3PY -0.57072 -0.88697 0.11661 -0.51570 0.27065 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.03945 0.12238 -0.05100 0.08640 -0.05114 116 4YY 0.14438 0.19603 -0.03531 -0.08640 0.05824 117 4ZZ -0.01845 -0.03196 0.25511 0.00000 -0.09715 118 4XY 0.04252 0.10968 0.01569 0.05760 -0.04855 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 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 -- 1.74469 1.80270 1.80270 1.84795 1.84795 1 1 H 1S 0.00000 0.22467 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10922 0.00000 0.00000 0.00000 3 3PX -0.05811 0.00000 0.03180 0.00000 0.00000 4 3PY 0.00000 0.00207 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32245 6 2 H 1S 0.13152 0.19462 -0.33709 0.00000 0.00000 7 2S -0.14720 -0.69587 1.20528 0.00000 0.00000 8 3PX -0.08716 -0.11003 0.01374 0.00000 0.00000 9 3PY -0.11019 -0.11331 -0.11003 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.15843 0.09147 11 3 H 1S -0.03371 -0.11234 -0.19457 0.00000 0.00000 12 2S 0.09850 0.05461 0.09459 0.00000 0.00000 13 3PX -0.03997 -0.01288 0.00950 0.00000 0.00000 14 3PY 0.01047 0.02437 -0.01288 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 -0.27925 0.16123 16 4 H 1S 0.00000 -0.38924 0.00000 0.00000 0.00000 17 2S 0.00000 1.39174 0.00000 0.00000 0.00000 18 3PX -0.27802 0.00000 -0.17684 0.00000 0.00000 19 3PY 0.00000 0.07727 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18294 21 5 H 1S 0.03371 -0.11234 0.19457 0.00000 0.00000 22 2S -0.09850 0.05461 -0.09459 0.00000 0.00000 23 3PX -0.03997 0.01288 0.00950 0.00000 0.00000 24 3PY -0.01047 0.02437 0.01288 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.27925 0.16123 26 6 H 1S -0.13152 0.19462 0.33709 0.00000 0.00000 27 2S 0.14720 -0.69587 -1.20528 0.00000 0.00000 28 3PX -0.08716 0.11003 0.01374 0.00000 0.00000 29 3PY 0.11019 -0.11331 0.11003 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.15843 0.09147 31 7 B 1S -0.04278 0.04474 0.07749 0.00000 0.00000 32 2S -0.03595 0.31933 0.55310 0.00000 0.00000 33 2PX -0.02732 -0.10980 -0.20566 0.00000 0.00000 34 2PY -0.08810 -0.07888 -0.10980 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.12040 -0.06951 36 3S 0.87065 -0.87217 -1.51064 0.00000 0.00000 37 3PX -0.29192 0.89682 2.01282 0.00000 0.00000 38 3PY -0.39394 0.97726 0.89682 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.25221 -0.14561 40 4XX -0.04829 0.09127 -0.46303 0.00000 0.00000 41 4YY 0.48399 -0.38378 -0.04361 0.00000 0.00000 42 4ZZ -0.48368 0.36144 0.62603 0.00000 0.00000 43 4XY 0.06213 -0.24215 -0.00534 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.13319 0.36434 45 4YZ 0.00000 0.00000 0.00000 -0.36434 -0.28751 46 8 B 1S 0.00000 -0.08948 0.00000 0.00000 0.00000 47 2S 0.00000 -0.63866 0.00000 0.00000 0.00000 48 2PX 0.12528 0.00000 -0.01549 0.00000 0.00000 49 2PY 0.00000 -0.26906 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.13902 51 3S 0.00000 1.74434 0.00000 0.00000 0.00000 52 3PX 0.39040 0.00000 0.45949 0.00000 0.00000 53 3PY 0.00000 2.53059 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.29123 55 4XX 0.00000 0.16680 0.00000 0.00000 0.00000 56 4YY 0.00000 0.41821 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.72287 0.00000 0.00000 0.00000 58 4XY 0.59440 0.00000 0.41408 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.49787 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.34355 61 9 B 1S 0.04278 0.04474 -0.07749 0.00000 0.00000 62 2S 0.03595 0.31933 -0.55310 0.00000 0.00000 63 2PX -0.02732 0.10980 -0.20566 0.00000 0.00000 64 2PY 0.08810 -0.07888 0.10980 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.12040 -0.06951 66 3S -0.87065 -0.87217 1.51064 0.00000 0.00000 67 3PX -0.29192 -0.89682 2.01282 0.00000 0.00000 68 3PY 0.39394 0.97726 -0.89682 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.25221 -0.14561 70 4XX 0.04829 0.09127 0.46303 0.00000 0.00000 71 4YY -0.48399 -0.38378 0.04361 0.00000 0.00000 72 4ZZ 0.48368 0.36144 -0.62603 0.00000 0.00000 73 4XY 0.06213 0.24215 -0.00534 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.13319 -0.36434 75 4YZ 0.00000 0.00000 0.00000 0.36434 -0.28751 76 10 N 1S 0.00000 -0.00059 0.00000 0.00000 0.00000 77 2S 0.00000 -0.34488 0.00000 0.00000 0.00000 78 2PX 0.02221 0.00000 0.33996 0.00000 0.00000 79 2PY 0.00000 0.12619 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02552 81 3S 0.00000 0.99621 0.00000 0.00000 0.00000 82 3PX -0.34826 0.00000 0.04757 0.00000 0.00000 83 3PY 0.00000 -0.60628 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.57476 85 4XX 0.00000 -0.07302 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.16519 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.13032 0.00000 0.00000 0.00000 88 4XY 0.09118 0.00000 0.06131 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.18593 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.51029 91 11 N 1S -0.02984 0.00030 0.00051 0.00000 0.00000 92 2S 0.34504 0.17244 0.29867 0.00000 0.00000 93 2PX 0.27442 -0.09257 0.17963 0.00000 0.00000 94 2PY 0.14561 0.28652 -0.09257 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.02210 0.01276 96 3S 0.55713 -0.49811 -0.86274 0.00000 0.00000 97 3PX -0.11543 -0.28313 -0.44282 0.00000 0.00000 98 3PY 0.13443 -0.11589 -0.28313 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.49776 -0.28738 100 4XX -0.04819 0.11089 0.10011 0.00000 0.00000 101 4YY 0.03589 0.00821 0.10618 0.00000 0.00000 102 4ZZ 0.16827 -0.06516 -0.11286 0.00000 0.00000 103 4XY 0.00709 -0.00351 0.05524 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.33624 -0.30147 105 4YZ 0.00000 0.00000 0.00000 0.30147 0.01187 106 12 N 1S 0.02984 0.00030 -0.00051 0.00000 0.00000 107 2S -0.34504 0.17244 -0.29867 0.00000 0.00000 108 2PX 0.27442 0.09257 0.17963 0.00000 0.00000 109 2PY -0.14561 0.28652 0.09257 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.02210 0.01276 111 3S -0.55713 -0.49811 0.86274 0.00000 0.00000 112 3PX -0.11543 0.28313 -0.44282 0.00000 0.00000 113 3PY -0.13443 -0.11589 0.28313 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.49776 -0.28738 115 4XX 0.04819 0.11089 -0.10011 0.00000 0.00000 116 4YY -0.03589 0.00821 -0.10618 0.00000 0.00000 117 4ZZ -0.16827 -0.06516 0.11286 0.00000 0.00000 118 4XY 0.00709 0.00351 0.05524 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.33624 0.30147 120 4YZ 0.00000 0.00000 0.00000 -0.30147 0.01187 81 82 83 84 85 (A2")--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 1.91396 1.93285 1.93285 1.98924 2.14870 1 1 H 1S 0.00000 0.00000 -0.59242 -0.44713 0.00000 2 2S 0.00000 0.00000 -0.35334 -0.20926 0.00000 3 3PX 0.00000 0.15918 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 -0.08962 -0.09291 0.00000 5 3PZ -0.28551 0.00000 0.00000 0.00000 -0.01428 6 2 H 1S 0.00000 0.33470 -0.19324 -0.28818 0.00000 7 2S 0.00000 -0.84652 0.48874 0.93558 0.00000 8 3PX 0.00000 -0.11505 -0.01600 0.09495 0.00000 9 3PY 0.00000 -0.01600 -0.13353 -0.05482 0.00000 10 3PZ 0.21251 0.00000 0.00000 0.00000 0.06164 11 3 H 1S 0.00000 0.51305 0.29621 -0.44713 0.00000 12 2S 0.00000 0.30600 0.17667 -0.20926 0.00000 13 3PX 0.00000 -0.02742 -0.10773 0.08046 0.00000 14 3PY 0.00000 -0.10773 0.09698 0.04645 0.00000 15 3PZ -0.28551 0.00000 0.00000 0.00000 0.00714 16 4 H 1S 0.00000 0.00000 0.38648 -0.28818 0.00000 17 2S 0.00000 0.00000 -0.97748 0.93558 0.00000 18 3PX 0.00000 -0.14277 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.10581 0.10964 0.00000 20 3PZ 0.21251 0.00000 0.00000 0.00000 -0.12329 21 5 H 1S 0.00000 -0.51305 0.29621 -0.44713 0.00000 22 2S 0.00000 -0.30600 0.17667 -0.20926 0.00000 23 3PX 0.00000 -0.02742 0.10773 -0.08046 0.00000 24 3PY 0.00000 0.10773 0.09698 0.04645 0.00000 25 3PZ -0.28551 0.00000 0.00000 0.00000 0.00714 26 6 H 1S 0.00000 -0.33470 -0.19324 -0.28818 0.00000 27 2S 0.00000 0.84652 0.48874 0.93558 0.00000 28 3PX 0.00000 -0.11505 0.01600 -0.09495 0.00000 29 3PY 0.00000 0.01600 -0.13353 -0.05482 0.00000 30 3PZ 0.21251 0.00000 0.00000 0.00000 0.06164 31 7 B 1S 0.00000 0.02257 0.01303 0.02988 0.00000 32 2S 0.00000 0.04139 0.02390 0.88999 0.00000 33 2PX 0.00000 0.12383 -0.11442 -0.27082 0.00000 34 2PY 0.00000 -0.11442 0.25594 -0.15636 0.00000 35 2PZ -0.17262 0.00000 0.00000 0.00000 -0.10490 36 3S 0.00000 0.07832 0.04522 0.11285 0.00000 37 3PX 0.00000 -0.91502 -0.50970 -1.04746 0.00000 38 3PY 0.00000 -0.50970 -0.32647 -0.60475 0.00000 39 3PZ -0.32631 0.00000 0.00000 0.00000 -0.02226 40 4XX 0.00000 0.09508 0.26502 0.16051 0.00000 41 4YY 0.00000 -0.26707 -0.36431 -0.23127 0.00000 42 4ZZ 0.00000 0.18529 0.10697 -0.08899 0.00000 43 4XY 0.00000 0.60478 0.20909 0.39178 0.00000 44 4XZ 0.27906 0.00000 0.00000 0.00000 -0.17056 45 4YZ 0.16112 0.00000 0.00000 0.00000 0.44305 46 8 B 1S 0.00000 0.00000 -0.02606 0.02988 0.00000 47 2S 0.00000 0.00000 -0.04780 0.88999 0.00000 48 2PX 0.00000 0.32200 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.05777 0.31272 0.00000 50 2PZ -0.17262 0.00000 0.00000 0.00000 0.20981 51 3S 0.00000 0.00000 -0.09043 0.11285 0.00000 52 3PX 0.00000 -0.03220 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -1.20929 1.20951 0.00000 54 3PZ -0.32631 0.00000 0.00000 0.00000 0.04452 55 4XX 0.00000 0.00000 0.72760 -0.42716 0.00000 56 4YY 0.00000 0.00000 -0.52900 0.35640 0.00000 57 4ZZ 0.00000 0.00000 -0.21395 -0.08899 0.00000 58 4XY 0.00000 0.24263 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.32223 0.00000 0.00000 0.00000 0.14762 61 9 B 1S 0.00000 -0.02257 0.01303 0.02988 0.00000 62 2S 0.00000 -0.04139 0.02390 0.88999 0.00000 63 2PX 0.00000 0.12383 0.11442 0.27082 0.00000 64 2PY 0.00000 0.11442 0.25594 -0.15636 0.00000 65 2PZ -0.17262 0.00000 0.00000 0.00000 -0.10490 66 3S 0.00000 -0.07832 0.04522 0.11285 0.00000 67 3PX 0.00000 -0.91502 0.50970 1.04746 0.00000 68 3PY 0.00000 0.50970 -0.32647 -0.60475 0.00000 69 3PZ -0.32631 0.00000 0.00000 0.00000 -0.02226 70 4XX 0.00000 -0.09508 0.26502 0.16051 0.00000 71 4YY 0.00000 0.26707 -0.36431 -0.23127 0.00000 72 4ZZ 0.00000 -0.18529 0.10697 -0.08899 0.00000 73 4XY 0.00000 0.60478 -0.20909 -0.39178 0.00000 74 4XZ -0.27906 0.00000 0.00000 0.00000 0.17056 75 4YZ 0.16112 0.00000 0.00000 0.00000 0.44305 76 10 N 1S 0.00000 0.00000 0.00275 0.01372 0.00000 77 2S 0.00000 0.00000 0.27286 0.46645 0.00000 78 2PX 0.00000 0.35584 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.21816 -0.16819 0.00000 80 2PZ -0.07369 0.00000 0.00000 0.00000 -0.04481 81 3S 0.00000 0.00000 -0.60988 -1.46760 0.00000 82 3PX 0.00000 0.12923 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 1.54819 1.50382 0.00000 84 3PZ 0.55935 0.00000 0.00000 0.00000 -0.11671 85 4XX 0.00000 0.00000 -0.03571 -0.11644 0.00000 86 4YY 0.00000 0.00000 0.20279 0.15508 0.00000 87 4ZZ 0.00000 0.00000 -0.14316 0.01014 0.00000 88 4XY 0.00000 -0.03082 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.35214 0.00000 0.00000 0.00000 0.12113 91 11 N 1S 0.00000 -0.00238 -0.00138 0.01372 0.00000 92 2S 0.00000 -0.23630 -0.13643 0.46645 0.00000 93 2PX 0.00000 -0.07466 -0.24855 0.14566 0.00000 94 2PY 0.00000 -0.24855 0.21234 0.08410 0.00000 95 2PZ -0.07369 0.00000 0.00000 0.00000 0.02241 96 3S 0.00000 0.52817 0.30494 -1.46760 0.00000 97 3PX 0.00000 1.19345 0.61443 -1.30235 0.00000 98 3PY 0.00000 0.61443 0.48397 -0.75191 0.00000 99 3PZ 0.55935 0.00000 0.00000 0.00000 0.05835 100 4XX 0.00000 -0.11242 -0.09160 0.08720 0.00000 101 4YY 0.00000 -0.03226 0.00806 -0.04856 0.00000 102 4ZZ 0.00000 0.12398 0.07158 0.01014 0.00000 103 4XY 0.00000 -0.11098 -0.04628 0.13576 0.00000 104 4XZ 0.30496 0.00000 0.00000 0.00000 -0.30655 105 4YZ 0.17607 0.00000 0.00000 0.00000 0.65209 106 12 N 1S 0.00000 0.00238 -0.00138 0.01372 0.00000 107 2S 0.00000 0.23630 -0.13643 0.46645 0.00000 108 2PX 0.00000 -0.07466 0.24855 -0.14566 0.00000 109 2PY 0.00000 0.24855 0.21234 0.08410 0.00000 110 2PZ -0.07369 0.00000 0.00000 0.00000 0.02241 111 3S 0.00000 -0.52817 0.30494 -1.46760 0.00000 112 3PX 0.00000 1.19345 -0.61443 1.30235 0.00000 113 3PY 0.00000 -0.61443 0.48397 -0.75191 0.00000 114 3PZ 0.55935 0.00000 0.00000 0.00000 0.05835 115 4XX 0.00000 0.11242 -0.09160 0.08720 0.00000 116 4YY 0.00000 0.03226 0.00806 -0.04856 0.00000 117 4ZZ 0.00000 -0.12398 0.07158 0.01014 0.00000 118 4XY 0.00000 -0.11098 0.04628 -0.13576 0.00000 119 4XZ -0.30496 0.00000 0.00000 0.00000 0.30655 120 4YZ 0.17607 0.00000 0.00000 0.00000 0.65209 86 87 88 89 90 (E")--V (A2')--V (A2")--V (E')--V (E')--V Eigenvalues -- 2.14870 2.29922 2.32526 2.33075 2.33075 1 1 H 1S 0.00000 0.00000 0.00000 -0.54033 0.00000 2 2S 0.00000 0.00000 0.00000 0.32132 0.00000 3 3PX 0.00000 -0.48780 0.00000 0.00000 0.37723 4 3PY 0.00000 0.00000 0.00000 -0.26244 0.00000 5 3PZ 0.00000 0.00000 0.31458 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.07905 0.13692 7 2S 0.00000 0.00000 0.00000 -0.17092 -0.29605 8 3PX 0.00000 -0.03493 0.00000 -0.03540 -0.17162 9 3PY 0.00000 -0.06050 0.00000 0.13075 0.03540 10 3PZ -0.10677 0.00000 0.51128 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.27017 -0.46794 12 2S 0.00000 0.00000 0.00000 -0.16066 0.27827 13 3PX 0.00000 0.24390 0.00000 0.04970 0.29114 14 3PY 0.00000 -0.42245 0.00000 -0.34853 -0.04970 15 3PZ 0.01237 0.00000 0.31458 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 -0.15810 0.00000 17 2S 0.00000 0.00000 0.00000 0.34185 0.00000 18 3PX 0.00000 0.06986 0.00000 0.00000 -0.11031 19 3PY 0.00000 0.00000 0.00000 0.19206 0.00000 20 3PZ 0.00000 0.00000 0.51128 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.27017 0.46794 22 2S 0.00000 0.00000 0.00000 -0.16066 -0.27827 23 3PX 0.00000 0.24390 0.00000 -0.04970 0.29114 24 3PY 0.00000 0.42245 0.00000 -0.34853 0.04970 25 3PZ -0.01237 0.00000 0.31458 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.07905 -0.13692 27 2S 0.00000 0.00000 0.00000 -0.17092 0.29605 28 3PX 0.00000 -0.03493 0.00000 0.03540 -0.17162 29 3PY 0.00000 0.06050 0.00000 0.13075 -0.03540 30 3PZ 0.10677 0.00000 0.51128 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.02085 -0.03611 32 2S 0.00000 0.00000 0.00000 -0.16044 0.27789 33 2PX 0.00000 0.38252 0.00000 0.07515 -0.15466 34 2PY 0.00000 -0.66254 0.00000 0.06788 -0.07515 35 2PZ -0.18170 0.00000 -0.03440 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.43780 0.75830 37 3PX 0.00000 0.43677 0.00000 0.45428 -0.30055 38 3PY 0.00000 -0.75651 0.00000 -0.22401 -0.45428 39 3PZ -0.03856 0.00000 0.00209 0.00000 0.00000 40 4XX 0.00000 -0.19221 0.00000 -0.07003 -0.01694 41 4YY 0.00000 0.19221 0.00000 0.12328 -0.07528 42 4ZZ 0.00000 0.00000 0.00000 0.16433 -0.28463 43 4XY 0.00000 0.12814 0.00000 -0.03369 0.15050 44 4XZ 0.24610 0.00000 -0.23039 0.00000 0.00000 45 4YZ -0.17056 0.00000 -0.13302 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 -0.04169 0.00000 47 2S 0.00000 0.00000 0.00000 0.32088 0.00000 48 2PX 0.00000 -0.76503 0.00000 0.00000 -0.02448 49 2PY 0.00000 0.00000 0.00000 0.19805 0.00000 50 2PZ 0.00000 0.00000 -0.03440 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.87561 0.00000 52 3PX 0.00000 -0.87354 0.00000 0.00000 0.48629 53 3PY 0.00000 0.00000 0.00000 0.56283 0.00000 54 3PZ 0.00000 0.00000 0.00209 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.20043 0.00000 56 4YY 0.00000 0.00000 0.00000 0.09394 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.32866 0.00000 58 4XY 0.00000 -0.25628 0.00000 0.00000 0.09216 59 4XZ 0.54153 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.26603 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00000 0.02085 0.03611 62 2S 0.00000 0.00000 0.00000 -0.16044 -0.27789 63 2PX 0.00000 0.38252 0.00000 -0.07515 -0.15466 64 2PY 0.00000 0.66254 0.00000 0.06788 0.07515 65 2PZ 0.18170 0.00000 -0.03440 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.43780 -0.75830 67 3PX 0.00000 0.43677 0.00000 -0.45428 -0.30055 68 3PY 0.00000 0.75651 0.00000 -0.22401 0.45428 69 3PZ 0.03856 0.00000 0.00209 0.00000 0.00000 70 4XX 0.00000 0.19221 0.00000 -0.07003 0.01694 71 4YY 0.00000 -0.19221 0.00000 0.12328 0.07528 72 4ZZ 0.00000 0.00000 0.00000 0.16433 0.28463 73 4XY 0.00000 0.12814 0.00000 0.03369 0.15050 74 4XZ 0.24610 0.00000 0.23039 0.00000 0.00000 75 4YZ 0.17056 0.00000 -0.13302 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 -0.02595 0.00000 77 2S 0.00000 0.00000 0.00000 -0.55383 0.00000 78 2PX 0.00000 -0.00979 0.00000 0.00000 0.00920 79 2PY 0.00000 0.00000 0.00000 -0.06641 0.00000 80 2PZ 0.00000 0.00000 -0.03621 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 1.59224 0.00000 82 3PX 0.00000 1.61216 0.00000 0.00000 -0.32823 83 3PY 0.00000 0.00000 0.00000 -0.14825 0.00000 84 3PZ 0.00000 0.00000 -0.11269 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.26617 0.00000 86 4YY 0.00000 0.00000 0.00000 0.58046 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.39994 0.00000 88 4XY 0.00000 -0.34402 0.00000 0.00000 0.00864 89 4XZ 0.82908 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.09020 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.01297 -0.02247 92 2S 0.00000 0.00000 0.00000 0.27691 -0.47963 93 2PX 0.00000 0.00490 0.00000 -0.02477 0.05210 94 2PY 0.00000 -0.00848 0.00000 -0.02350 0.02477 95 2PZ 0.03881 0.00000 -0.03621 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.79612 1.37892 97 3PX 0.00000 -0.80608 0.00000 -0.20632 0.02913 98 3PY 0.00000 1.39617 0.00000 0.20911 0.20632 99 3PZ 0.10107 0.00000 -0.11269 0.00000 0.00000 100 4XX 0.00000 -0.25802 0.00000 -0.19001 0.31615 101 4YY 0.00000 0.25802 0.00000 0.03287 -0.04397 102 4ZZ 0.00000 0.00000 0.00000 0.19997 -0.34636 103 4XY 0.00000 0.17201 0.00000 -0.20791 0.36876 104 4XZ 0.29812 0.00000 0.07812 0.00000 0.00000 105 4YZ -0.30655 0.00000 0.04510 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.01297 0.02247 107 2S 0.00000 0.00000 0.00000 0.27691 0.47963 108 2PX 0.00000 0.00490 0.00000 0.02477 0.05210 109 2PY 0.00000 0.00848 0.00000 -0.02350 -0.02477 110 2PZ -0.03881 0.00000 -0.03621 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.79612 -1.37892 112 3PX 0.00000 -0.80608 0.00000 0.20632 0.02913 113 3PY 0.00000 -1.39617 0.00000 0.20911 -0.20632 114 3PZ -0.10107 0.00000 -0.11269 0.00000 0.00000 115 4XX 0.00000 0.25802 0.00000 -0.19001 -0.31615 116 4YY 0.00000 -0.25802 0.00000 0.03287 0.04397 117 4ZZ 0.00000 0.00000 0.00000 0.19997 0.34636 118 4XY 0.00000 0.17201 0.00000 0.20791 0.36876 119 4XZ 0.29812 0.00000 -0.07812 0.00000 0.00000 120 4YZ 0.30655 0.00000 0.04510 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.34742 2.34742 2.35666 2.37692 2.37692 1 1 H 1S 0.00000 0.00000 -0.28131 0.20121 0.00000 2 2S 0.00000 0.00000 0.09313 -0.35113 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.52094 4 3PY 0.00000 0.00000 -0.21041 0.03051 0.00000 5 3PZ 0.00000 -0.31409 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.10182 0.00114 -0.00197 7 2S 0.00000 0.00000 -0.09676 0.19844 -0.34371 8 3PX 0.00000 0.00000 -0.17391 0.02455 -0.07760 9 3PY 0.00000 0.00000 0.10041 -0.04924 0.02455 10 3PZ 0.67290 -0.38850 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 -0.28131 -0.10060 -0.17425 12 2S 0.00000 0.00000 0.09313 0.17557 0.30409 13 3PX 0.00000 0.00000 0.18222 0.23879 -0.10735 14 3PY 0.00000 0.00000 0.10521 -0.38308 0.23879 15 3PZ 0.27201 0.15704 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.10182 -0.00228 0.00000 17 2S 0.00000 0.00000 -0.09676 -0.39688 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.03507 19 3PY 0.00000 0.00000 -0.20081 -0.09177 0.00000 20 3PZ 0.00000 0.77700 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 -0.28131 -0.10060 0.17425 22 2S 0.00000 0.00000 0.09313 0.17557 -0.30409 23 3PX 0.00000 0.00000 -0.18222 -0.23879 -0.10735 24 3PY 0.00000 0.00000 0.10521 -0.38308 -0.23879 25 3PZ -0.27201 0.15704 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.10182 0.00114 0.00197 27 2S 0.00000 0.00000 -0.09676 0.19844 0.34371 28 3PX 0.00000 0.00000 0.17391 -0.02455 -0.07760 29 3PY 0.00000 0.00000 0.10041 -0.04924 -0.02455 30 3PZ -0.67290 -0.38850 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.02467 -0.01323 -0.02291 32 2S 0.00000 0.00000 -0.43965 -0.42523 -0.73652 33 2PX 0.00000 0.00000 0.32023 -0.29796 0.39475 34 2PY 0.00000 0.00000 0.18489 0.73880 -0.29796 35 2PZ 0.03687 0.02129 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.57457 -0.58721 -1.01707 37 3PX 0.00000 0.00000 0.11045 -0.51934 0.04996 38 3PY 0.00000 0.00000 0.06377 0.64963 -0.51934 39 3PZ 0.05038 0.02909 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.06718 0.34849 -0.13752 41 4YY 0.00000 0.00000 -0.05911 -0.40740 0.03548 42 4ZZ 0.00000 0.00000 0.37584 0.07155 0.12393 43 4XY 0.00000 0.00000 -0.00807 -0.09988 0.32108 44 4XZ 0.31726 0.17377 0.00000 0.00000 0.00000 45 4YZ 0.17377 0.11661 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.02467 0.02646 0.00000 47 2S 0.00000 0.00000 -0.43965 0.85046 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.91082 49 2PY 0.00000 0.00000 -0.36977 0.22272 0.00000 50 2PZ 0.00000 -0.04257 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.57457 1.17442 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.94947 53 3PY 0.00000 0.00000 -0.12754 -0.24988 0.00000 54 3PZ 0.00000 -0.05817 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.05508 0.28703 0.00000 56 4YY 0.00000 0.00000 -0.07121 -0.16922 0.00000 57 4ZZ 0.00000 0.00000 0.37584 -0.14310 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.49408 59 4XZ 0.01628 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.41759 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.02467 -0.01323 0.02291 62 2S 0.00000 0.00000 -0.43965 -0.42523 0.73652 63 2PX 0.00000 0.00000 -0.32023 0.29796 0.39475 64 2PY 0.00000 0.00000 0.18489 0.73880 0.29796 65 2PZ -0.03687 0.02129 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.57457 -0.58721 1.01707 67 3PX 0.00000 0.00000 -0.11045 0.51934 0.04996 68 3PY 0.00000 0.00000 0.06377 0.64963 0.51934 69 3PZ -0.05038 0.02909 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.06718 0.34849 0.13752 71 4YY 0.00000 0.00000 -0.05911 -0.40740 -0.03548 72 4ZZ 0.00000 0.00000 0.37584 0.07155 -0.12393 73 4XY 0.00000 0.00000 0.00807 0.09988 0.32108 74 4XZ 0.31726 -0.17377 0.00000 0.00000 0.00000 75 4YZ -0.17377 0.11661 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 -0.05543 0.04041 0.00000 77 2S 0.00000 0.00000 -0.22135 0.32133 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.04385 79 2PY 0.00000 0.00000 -0.18406 0.03726 0.00000 80 2PZ 0.00000 0.04019 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 1.27046 -1.54786 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 2.03835 83 3PY 0.00000 0.00000 -0.16200 0.47697 0.00000 84 3PZ 0.00000 0.07517 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.06625 -0.23125 0.00000 86 4YY 0.00000 0.00000 0.23049 -0.17573 0.00000 87 4ZZ 0.00000 0.00000 -0.57908 0.45333 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.55161 89 4XZ 0.11688 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.11911 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 -0.05543 -0.02021 -0.03500 92 2S 0.00000 0.00000 -0.22135 -0.16066 -0.27828 93 2PX 0.00000 0.00000 0.15940 -0.00285 0.03891 94 2PY 0.00000 0.00000 0.09203 0.04221 -0.00285 95 2PZ -0.03480 -0.02009 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 1.27046 0.77393 1.34049 97 3PX 0.00000 0.00000 0.14030 -0.67610 0.86732 98 3PY 0.00000 0.00000 0.08100 1.64801 -0.67610 99 3PZ -0.06510 -0.03759 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.18943 -0.26348 0.37106 101 4YY 0.00000 0.00000 0.10731 0.46697 -0.01861 102 4ZZ 0.00000 0.00000 -0.57908 -0.22666 -0.39259 103 4XY 0.00000 0.00000 0.08212 0.22497 -0.16195 104 4XZ 0.11855 0.00097 0.00000 0.00000 0.00000 105 4YZ 0.00097 0.11744 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 -0.05543 -0.02021 0.03500 107 2S 0.00000 0.00000 -0.22135 -0.16066 0.27828 108 2PX 0.00000 0.00000 -0.15940 0.00285 0.03891 109 2PY 0.00000 0.00000 0.09203 0.04221 0.00285 110 2PZ 0.03480 -0.02009 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 1.27046 0.77393 -1.34049 112 3PX 0.00000 0.00000 -0.14030 0.67610 0.86732 113 3PY 0.00000 0.00000 0.08100 1.64801 0.67610 114 3PZ 0.06510 -0.03759 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.18943 -0.26348 -0.37106 116 4YY 0.00000 0.00000 0.10731 0.46697 0.01861 117 4ZZ 0.00000 0.00000 -0.57908 -0.22666 0.39259 118 4XY 0.00000 0.00000 -0.08212 -0.22497 -0.16195 119 4XZ 0.11855 -0.00097 0.00000 0.00000 0.00000 120 4YZ -0.00097 0.11744 0.00000 0.00000 0.00000 96 97 98 99 100 (A2')--V (A1")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44120 2.47241 2.49618 2.49618 2.59841 1 1 H 1S 0.00000 0.00000 0.31736 0.00000 0.00000 2 2S 0.00000 0.00000 0.17263 0.00000 0.00000 3 3PX 0.24111 0.00000 0.00000 -0.07264 0.00000 4 3PY 0.00000 0.00000 -0.01473 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.76338 6 2 H 1S 0.00000 0.00000 0.03883 0.06726 0.00000 7 2S 0.00000 0.00000 -0.17935 -0.31065 0.00000 8 3PX -0.26209 0.00000 -0.27835 0.08564 0.00000 9 3PY -0.45396 0.00000 -0.40705 0.27835 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13276 11 3 H 1S 0.00000 0.00000 -0.15868 0.27484 0.00000 12 2S 0.00000 0.00000 -0.08632 0.14950 0.00000 13 3PX -0.12056 0.00000 -0.03783 -0.00711 0.00000 14 3PY 0.20881 0.00000 0.05080 0.03783 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 16 4 H 1S 0.00000 0.00000 -0.07766 0.00000 0.00000 17 2S 0.00000 0.00000 0.35871 0.00000 0.00000 18 3PX 0.52419 0.00000 0.00000 0.56776 0.00000 19 3PY 0.00000 0.00000 0.07507 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.26551 21 5 H 1S 0.00000 0.00000 -0.15868 -0.27484 0.00000 22 2S 0.00000 0.00000 -0.08632 -0.14950 0.00000 23 3PX -0.12056 0.00000 0.03783 -0.00711 0.00000 24 3PY -0.20881 0.00000 0.05080 -0.03783 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 26 6 H 1S 0.00000 0.00000 0.03883 -0.06726 0.00000 27 2S 0.00000 0.00000 -0.17935 0.31065 0.00000 28 3PX -0.26209 0.00000 0.27835 0.08564 0.00000 29 3PY 0.45396 0.00000 -0.40705 -0.27835 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13276 31 7 B 1S 0.00000 0.00000 -0.00771 0.01335 0.00000 32 2S 0.00000 0.00000 -0.41953 0.72665 0.00000 33 2PX 0.15559 0.00000 0.41744 -0.36521 0.00000 34 2PY -0.26949 0.00000 -0.11681 -0.41744 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01930 36 3S 0.00000 0.00000 -0.83910 1.45336 0.00000 37 3PX 0.37737 0.00000 0.14682 -0.92554 0.00000 38 3PY -0.65362 0.00000 0.75600 -0.14682 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 40 4XX 0.07701 0.00000 -0.40782 -0.05586 0.00000 41 4YY -0.07701 0.00000 0.21206 0.39492 0.00000 42 4ZZ 0.00000 0.00000 0.14829 -0.25684 0.00000 43 4XY -0.05134 0.00000 0.26026 0.05737 0.00000 44 4XZ 0.00000 0.26165 0.00000 0.00000 0.11075 45 4YZ 0.00000 -0.45318 0.00000 0.00000 0.06696 46 8 B 1S 0.00000 0.00000 0.01542 0.00000 0.00000 47 2S 0.00000 0.00000 0.83906 0.00000 0.00000 48 2PX -0.31118 0.00000 0.00000 0.35782 0.00000 49 2PY 0.00000 0.00000 0.60622 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03859 51 3S 0.00000 0.00000 1.67819 0.00000 0.00000 52 3PX -0.75474 0.00000 0.00000 -0.67123 0.00000 53 3PY 0.00000 0.00000 1.01030 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05964 55 4XX 0.00000 0.00000 0.27620 0.00000 0.00000 56 4YY 0.00000 0.00000 0.11532 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.29657 0.00000 0.00000 58 4XY 0.10268 0.00000 0.00000 0.50815 0.00000 59 4XZ 0.00000 -0.52329 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.25878 61 9 B 1S 0.00000 0.00000 -0.00771 -0.01335 0.00000 62 2S 0.00000 0.00000 -0.41953 -0.72665 0.00000 63 2PX 0.15559 0.00000 -0.41744 -0.36521 0.00000 64 2PY 0.26949 0.00000 -0.11681 0.41744 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01930 66 3S 0.00000 0.00000 -0.83910 -1.45336 0.00000 67 3PX 0.37737 0.00000 -0.14682 -0.92554 0.00000 68 3PY 0.65362 0.00000 0.75600 0.14682 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 70 4XX -0.07701 0.00000 -0.40782 0.05586 0.00000 71 4YY 0.07701 0.00000 0.21206 -0.39492 0.00000 72 4ZZ 0.00000 0.00000 0.14829 0.25684 0.00000 73 4XY -0.05134 0.00000 -0.26026 0.05737 0.00000 74 4XZ 0.00000 0.26165 0.00000 0.00000 -0.11075 75 4YZ 0.00000 0.45318 0.00000 0.00000 0.06696 76 10 N 1S 0.00000 0.00000 -0.05400 0.00000 0.00000 77 2S 0.00000 0.00000 -0.06851 0.00000 0.00000 78 2PX -0.14858 0.00000 0.00000 0.05980 0.00000 79 2PY 0.00000 0.00000 -0.03789 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02791 81 3S 0.00000 0.00000 1.06473 0.00000 0.00000 82 3PX 0.83499 0.00000 0.00000 -1.23434 0.00000 83 3PY 0.00000 0.00000 -1.41219 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16080 85 4XX 0.00000 0.00000 0.44763 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.07649 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.47552 0.00000 0.00000 88 4XY -0.28008 0.00000 0.00000 0.50104 0.00000 89 4XZ 0.00000 0.63511 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.62635 91 11 N 1S 0.00000 0.00000 0.02700 -0.04677 0.00000 92 2S 0.00000 0.00000 0.03425 -0.05933 0.00000 93 2PX 0.07429 0.00000 0.00949 0.04336 0.00000 94 2PY -0.12868 0.00000 -0.05432 -0.00949 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01396 96 3S 0.00000 0.00000 -0.53237 0.92209 0.00000 97 3PX -0.41750 0.00000 -1.14598 0.75056 0.00000 98 3PY 0.72312 0.00000 0.57271 1.14598 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08040 100 4XX -0.21006 0.00000 -0.35271 -0.14066 0.00000 101 4YY 0.21006 0.00000 0.16714 0.46207 0.00000 102 4ZZ 0.00000 0.00000 0.23776 -0.41181 0.00000 103 4XY 0.14004 0.00000 0.34799 -0.10169 0.00000 104 4XZ 0.00000 -0.31756 0.00000 0.00000 -0.31685 105 4YZ 0.00000 0.55003 0.00000 0.00000 -0.07755 106 12 N 1S 0.00000 0.00000 0.02700 0.04677 0.00000 107 2S 0.00000 0.00000 0.03425 0.05933 0.00000 108 2PX 0.07429 0.00000 -0.00949 0.04336 0.00000 109 2PY 0.12868 0.00000 -0.05432 0.00949 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01396 111 3S 0.00000 0.00000 -0.53237 -0.92209 0.00000 112 3PX -0.41750 0.00000 1.14598 0.75056 0.00000 113 3PY -0.72312 0.00000 0.57271 -1.14598 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.08040 115 4XX 0.21006 0.00000 -0.35271 0.14066 0.00000 116 4YY -0.21006 0.00000 0.16714 -0.46207 0.00000 117 4ZZ 0.00000 0.00000 0.23776 0.41181 0.00000 118 4XY 0.14004 0.00000 -0.34799 -0.10169 0.00000 119 4XZ 0.00000 -0.31756 0.00000 0.00000 0.31685 120 4YZ 0.00000 -0.55003 0.00000 0.00000 -0.07755 101 102 103 104 105 (E")--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 2.59841 2.71127 2.71127 2.73533 2.90064 1 1 H 1S 0.00000 -0.03142 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02449 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.15387 0.00000 -0.54581 4 3PY 0.00000 0.18257 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.47899 0.00000 6 2 H 1S 0.00000 0.00099 0.00172 0.00000 -0.03046 7 2S 0.00000 -0.05430 -0.09405 0.00000 -0.02063 8 3PX 0.00000 0.25629 -0.04043 0.00000 -0.28263 9 3PY 0.00000 0.33638 -0.25629 0.00000 -0.00278 10 3PZ -0.22994 0.00000 0.00000 0.24896 0.00000 11 3 H 1S 0.00000 0.01571 -0.02721 0.00000 0.01999 12 2S 0.00000 0.01225 -0.02121 0.00000 0.06707 13 3PX 0.00000 0.14569 -0.09846 0.00000 0.03064 14 3PY 0.00000 -0.06976 -0.14569 0.00000 0.33282 15 3PZ 0.66111 0.00000 0.00000 -0.47899 0.00000 16 4 H 1S 0.00000 -0.00199 0.00000 0.00000 0.00000 17 2S 0.00000 0.10860 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.48435 0.00000 -0.28744 19 3PY 0.00000 -0.10754 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.24896 0.00000 21 5 H 1S 0.00000 0.01571 0.02721 0.00000 -0.01999 22 2S 0.00000 0.01225 0.02121 0.00000 -0.06707 23 3PX 0.00000 -0.14569 -0.09846 0.00000 0.03064 24 3PY 0.00000 -0.06976 0.14569 0.00000 -0.33282 25 3PZ -0.66111 0.00000 0.00000 -0.47899 0.00000 26 6 H 1S 0.00000 0.00099 -0.00172 0.00000 0.03046 27 2S 0.00000 -0.05430 0.09405 0.00000 0.02063 28 3PX 0.00000 -0.25629 -0.04043 0.00000 -0.28263 29 3PY 0.00000 0.33638 0.25629 0.00000 0.00278 30 3PZ 0.22994 0.00000 0.00000 0.24896 0.00000 31 7 B 1S 0.00000 0.01455 -0.02521 0.00000 0.10791 32 2S 0.00000 -0.36587 0.63371 0.00000 -0.72224 33 2PX 0.00000 0.37644 -0.06319 0.00000 -0.40986 34 2PY 0.00000 -0.37149 -0.37644 0.00000 -0.04087 35 2PZ 0.03342 0.00000 0.00000 0.04606 0.00000 36 3S 0.00000 -0.63585 1.10133 0.00000 -0.62673 37 3PX 0.00000 0.38386 -0.47603 0.00000 0.36349 38 3PY 0.00000 0.03278 -0.38386 0.00000 0.14464 39 3PZ -0.05165 0.00000 0.00000 -0.05859 0.00000 40 4XX 0.00000 0.12005 0.03984 0.00000 0.64025 41 4YY 0.00000 -0.23032 0.15115 0.00000 0.20234 42 4ZZ 0.00000 0.18983 -0.32880 0.00000 0.45901 43 4XY 0.00000 0.06427 -0.27649 0.00000 -0.08326 44 4XZ -0.19484 0.00000 0.00000 -0.24939 0.00000 45 4YZ -0.11075 0.00000 0.00000 -0.14398 0.00000 46 8 B 1S 0.00000 -0.02911 0.00000 0.00000 0.00000 47 2S 0.00000 0.73174 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.58883 0.00000 -0.33906 49 2PY 0.00000 0.28053 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.04606 0.00000 51 3S 0.00000 1.27171 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18884 0.00000 0.11296 53 3PY 0.00000 0.69765 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.05859 0.00000 55 4XX 0.00000 0.38185 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.16131 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.37967 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.16518 0.00000 -0.52117 59 4XZ -0.00302 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.28797 0.00000 61 9 B 1S 0.00000 0.01455 0.02521 0.00000 -0.10791 62 2S 0.00000 -0.36587 -0.63371 0.00000 0.72224 63 2PX 0.00000 -0.37644 -0.06319 0.00000 -0.40986 64 2PY 0.00000 -0.37149 0.37644 0.00000 0.04087 65 2PZ -0.03342 0.00000 0.00000 0.04606 0.00000 66 3S 0.00000 -0.63585 -1.10133 0.00000 0.62673 67 3PX 0.00000 -0.38386 -0.47603 0.00000 0.36349 68 3PY 0.00000 0.03278 0.38386 0.00000 -0.14464 69 3PZ 0.05165 0.00000 0.00000 -0.05859 0.00000 70 4XX 0.00000 0.12005 -0.03984 0.00000 -0.64025 71 4YY 0.00000 -0.23032 -0.15115 0.00000 -0.20234 72 4ZZ 0.00000 0.18983 0.32880 0.00000 -0.45901 73 4XY 0.00000 -0.06427 -0.27649 0.00000 -0.08326 74 4XZ -0.19484 0.00000 0.00000 0.24939 0.00000 75 4YZ 0.11075 0.00000 0.00000 -0.14398 0.00000 76 10 N 1S 0.00000 -0.05468 0.00000 0.00000 0.00000 77 2S 0.00000 -0.59283 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.18966 0.00000 -0.19724 79 2PY 0.00000 0.16361 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01515 0.00000 81 3S 0.00000 2.22412 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.53342 0.00000 0.12278 83 3PY 0.00000 -0.64819 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.08824 0.00000 85 4XX 0.00000 0.71349 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.21531 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.54495 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.16314 0.00000 0.78907 89 4XZ -0.10538 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.49895 0.00000 91 11 N 1S 0.00000 0.02734 -0.04735 0.00000 0.02709 92 2S 0.00000 0.29642 -0.51341 0.00000 -0.16401 93 2PX 0.00000 -0.01128 -0.17012 0.00000 -0.02130 94 2PY 0.00000 0.18315 0.01128 0.00000 0.10158 95 2PZ -0.02417 0.00000 0.00000 -0.01515 0.00000 96 3S 0.00000 -1.11206 1.92614 0.00000 -0.44742 97 3PX 0.00000 -0.51165 0.35279 0.00000 -0.13715 98 3PY 0.00000 0.23801 0.51165 0.00000 -0.15007 99 3PZ -0.13926 0.00000 0.00000 0.08824 0.00000 100 4XX 0.00000 -0.11441 -0.04655 0.00000 -0.31000 101 4YY 0.00000 -0.13468 0.47798 0.00000 0.24537 102 4ZZ 0.00000 0.27247 -0.47194 0.00000 0.11731 103 4XY 0.00000 0.30284 -0.36140 0.00000 0.23370 104 4XZ 0.44341 0.00000 0.00000 -0.43210 0.00000 105 4YZ 0.31685 0.00000 0.00000 -0.24947 0.00000 106 12 N 1S 0.00000 0.02734 0.04735 0.00000 -0.02709 107 2S 0.00000 0.29642 0.51341 0.00000 0.16401 108 2PX 0.00000 0.01128 -0.17012 0.00000 -0.02130 109 2PY 0.00000 0.18315 -0.01128 0.00000 -0.10158 110 2PZ 0.02417 0.00000 0.00000 -0.01515 0.00000 111 3S 0.00000 -1.11206 -1.92614 0.00000 0.44742 112 3PX 0.00000 0.51165 0.35279 0.00000 -0.13715 113 3PY 0.00000 0.23801 -0.51165 0.00000 0.15007 114 3PZ 0.13926 0.00000 0.00000 0.08824 0.00000 115 4XX 0.00000 -0.11441 0.04655 0.00000 0.31000 116 4YY 0.00000 -0.13468 -0.47798 0.00000 -0.24537 117 4ZZ 0.00000 0.27247 0.47194 0.00000 -0.11731 118 4XY 0.00000 -0.30284 -0.36140 0.00000 0.23370 119 4XZ 0.44341 0.00000 0.00000 0.43210 0.00000 120 4YZ -0.31685 0.00000 0.00000 -0.24947 0.00000 106 107 108 109 110 (E')--V (A1')--V (A2')--V (E')--V (E')--V Eigenvalues -- 2.90064 2.90138 3.11345 3.14840 3.14840 1 1 H 1S -0.02309 -0.08285 0.00000 -0.42753 0.00000 2 2S -0.07745 -0.24101 0.00000 -0.45294 0.00000 3 3PX 0.00000 0.00000 -0.37303 0.00000 -0.11365 4 3PY 0.22280 0.25434 0.00000 0.65680 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.01759 0.03571 0.00000 -0.22851 0.39578 7 2S 0.01191 0.20138 0.00000 -0.24972 0.43254 8 3PX -0.00278 0.27944 -0.14426 -0.40010 0.67300 9 3PY -0.28583 -0.16133 -0.24987 0.21100 -0.40010 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.01154 -0.08285 0.00000 0.21376 0.37025 12 2S 0.03873 -0.24101 0.00000 0.22647 0.39226 13 3PX 0.33282 -0.22027 0.18651 0.33362 0.46419 14 3PY -0.35366 -0.12717 -0.32305 0.07896 0.33362 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.03518 0.03571 0.00000 0.45701 0.00000 17 2S -0.02382 0.20138 0.00000 0.49945 0.00000 18 3PX 0.00000 0.00000 0.28853 0.00000 -0.01999 19 3PY -0.28103 0.32267 0.00000 0.90400 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.01154 -0.08285 0.00000 0.21376 -0.37025 22 2S 0.03873 -0.24101 0.00000 0.22647 -0.39226 23 3PX -0.33282 0.22027 0.18651 -0.33362 0.46419 24 3PY -0.35366 -0.12717 0.32305 0.07896 -0.33362 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.01759 0.03571 0.00000 -0.22851 -0.39578 27 2S 0.01191 0.20138 0.00000 -0.24972 -0.43254 28 3PX 0.00278 -0.27944 -0.14426 0.40010 0.67300 29 3PY -0.28583 -0.16133 0.24987 0.21100 0.40010 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.06230 0.05978 0.00000 -0.00168 -0.00291 32 2S -0.41699 -1.01591 0.00000 0.13200 0.22864 33 2PX -0.04087 0.04907 -0.18506 0.16198 0.32614 34 2PY -0.36266 0.02833 0.32053 0.13910 0.16198 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.36184 -0.64825 0.00000 0.13508 0.23396 37 3PX 0.14464 0.14708 -0.03773 0.09950 0.20354 38 3PY 0.19647 0.08492 0.06534 0.08865 0.09950 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.08170 0.12754 0.48521 0.26695 0.41410 41 4YY 0.56817 -0.12904 -0.48521 -0.01856 0.01612 42 4ZZ 0.26501 0.51228 0.00000 -0.07020 -0.12158 43 4XY 0.25283 0.25658 -0.32347 0.22977 0.43016 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 8 B 1S -0.12461 0.05978 0.00000 0.00337 0.00000 47 2S 0.83397 -1.01591 0.00000 -0.26401 0.00000 48 2PX 0.00000 0.00000 0.37011 0.00000 0.04558 49 2PY -0.43345 -0.05667 0.00000 0.41966 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.72368 -0.64825 0.00000 -0.27016 0.00000 52 3PX 0.00000 0.00000 0.07545 0.00000 0.03121 53 3PY 0.44700 -0.16983 0.00000 0.26099 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.43216 -0.25734 0.00000 0.23903 0.00000 56 4YY -0.54078 0.25583 0.00000 -0.73580 0.00000 57 4ZZ -0.53002 0.51228 0.00000 0.14039 0.00000 58 4XY 0.00000 0.00000 0.64694 0.00000 0.03218 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 9 B 1S 0.06230 0.05978 0.00000 -0.00168 0.00291 62 2S -0.41699 -1.01591 0.00000 0.13200 -0.22864 63 2PX 0.04087 -0.04907 -0.18506 -0.16198 0.32614 64 2PY -0.36266 0.02833 -0.32053 0.13910 -0.16198 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.36184 -0.64825 0.00000 0.13508 -0.23396 67 3PX -0.14464 -0.14708 -0.03773 -0.09950 0.20354 68 3PY 0.19647 0.08492 -0.06534 0.08865 -0.09950 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.08170 0.12754 -0.48521 0.26695 -0.41410 71 4YY 0.56817 -0.12904 0.48521 -0.01856 -0.01612 72 4ZZ 0.26501 0.51228 0.00000 -0.07020 0.12158 73 4XY -0.25283 -0.25658 -0.32347 -0.22977 0.43016 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 10 N 1S -0.03128 -0.07300 0.00000 -0.04294 0.00000 77 2S 0.18939 -0.06998 0.00000 0.33351 0.00000 78 2PX 0.00000 0.00000 -0.29601 0.00000 0.07814 79 2PY 0.03734 0.05432 0.00000 0.31953 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.51664 1.55971 0.00000 0.30872 0.00000 82 3PX 0.00000 0.00000 -0.15049 0.00000 -0.03800 83 3PY -0.22379 -0.14424 0.00000 0.54094 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.07938 0.47161 0.00000 -0.21982 0.00000 86 4YY -0.00475 -0.24281 0.00000 0.21500 0.00000 87 4ZZ -0.13545 -0.47103 0.00000 -0.16470 0.00000 88 4XY 0.00000 0.00000 0.70058 0.00000 0.15011 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.01564 -0.07300 0.00000 0.02147 0.03718 92 2S -0.09469 -0.06998 0.00000 -0.16676 -0.28883 93 2PX 0.10158 -0.04705 0.14801 0.10452 0.25918 94 2PY -0.13859 -0.02716 -0.25635 0.13849 0.10452 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.25832 1.55971 0.00000 -0.15436 -0.26736 97 3PX -0.15007 0.12491 0.07525 0.25069 0.39621 98 3PY 0.03614 0.07212 -0.13033 0.10674 0.25069 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.50437 -0.06421 0.52544 0.04435 -0.14835 101 4YY -0.54169 0.29301 -0.52544 -0.04194 0.15252 102 4ZZ 0.06773 -0.47103 0.00000 0.08235 0.14264 103 4XY -0.32064 -0.35721 -0.35029 -0.17370 -0.15076 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.01564 -0.07300 0.00000 0.02147 -0.03718 107 2S -0.09469 -0.06998 0.00000 -0.16676 0.28883 108 2PX -0.10158 0.04705 0.14801 -0.10452 0.25918 109 2PY -0.13859 -0.02716 0.25635 0.13849 -0.10452 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.25832 1.55971 0.00000 -0.15436 0.26736 112 3PX 0.15007 -0.12491 0.07525 -0.25069 0.39621 113 3PY 0.03614 0.07212 0.13033 0.10674 -0.25069 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.50437 -0.06421 -0.52544 0.04435 0.14835 116 4YY -0.54169 0.29301 0.52544 -0.04194 -0.15252 117 4ZZ 0.06773 -0.47103 0.00000 0.08235 -0.14264 118 4XY 0.32064 0.35721 -0.35029 0.17370 -0.15076 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 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 -- 3.15254 3.44226 3.44226 3.56583 3.62907 1 1 H 1S -0.36260 0.00000 -0.80170 -0.34140 0.23158 2 2S -0.40251 0.00000 -0.44547 -0.12137 0.18000 3 3PX 0.00000 -0.29395 0.00000 0.00000 0.00000 4 3PY 0.56066 0.00000 0.82256 0.26441 -0.31294 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.27698 0.21220 0.12252 0.08306 -0.19063 7 2S -0.15463 0.29885 0.17254 0.46167 -0.00548 8 3PX -0.46043 0.30781 0.20020 0.13654 -0.15641 9 3PY 0.26583 -0.20020 -0.07664 -0.07883 0.12309 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.36260 -0.69430 0.40085 -0.34140 -0.11579 12 2S -0.40251 -0.38578 0.22273 -0.12137 -0.09000 13 3PX -0.48555 -0.69041 0.22890 -0.22899 -0.22321 14 3PY -0.28033 -0.22890 0.42610 -0.13220 0.07366 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.27698 0.00000 -0.24503 0.08306 0.38125 17 2S -0.15463 0.00000 -0.34508 0.46167 0.01096 18 3PX 0.00000 -0.03894 0.00000 0.00000 0.00000 19 3PY -0.53166 0.00000 -0.42339 0.15766 0.39400 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.36260 0.69430 0.40085 -0.34140 -0.11579 22 2S -0.40251 0.38578 0.22273 -0.12137 -0.09000 23 3PX 0.48555 -0.69041 -0.22890 0.22899 0.22321 24 3PY -0.28033 0.22890 0.42610 -0.13220 0.07366 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.27698 -0.21220 0.12252 0.08306 -0.19063 27 2S -0.15463 -0.29885 0.17254 0.46167 -0.00548 28 3PX 0.46043 0.30781 -0.20020 -0.13654 0.15641 29 3PY 0.26583 0.20020 -0.07664 -0.07883 0.12309 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.01553 -0.13198 0.07620 0.22261 0.17795 32 2S 0.26917 0.95039 -0.54871 -1.46821 -1.37847 33 2PX 0.19828 0.13716 -0.24198 -0.32920 0.01002 34 2PY 0.11448 0.24198 0.14225 -0.19006 0.01526 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.16661 -0.06216 0.03589 -0.10784 0.32459 37 3PX -0.04036 0.32460 -0.04557 -0.50558 -0.08931 38 3PY -0.02330 0.04557 -0.27198 -0.29190 -0.08617 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.24707 -0.14728 0.27397 0.87594 0.97643 41 4YY -0.07748 -0.73500 0.23541 1.30748 0.81051 42 4ZZ -0.12367 -0.56352 0.32535 0.81129 0.65847 43 4XY 0.32456 0.36955 -0.33932 -0.43154 0.02243 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 8 B 1S -0.01553 0.00000 -0.15240 0.22261 -0.35591 47 2S 0.26917 0.00000 1.09741 -1.46821 2.75693 48 2PX 0.00000 -0.28196 0.00000 0.00000 0.00000 49 2PY -0.22896 0.00000 -0.27687 0.38013 0.03262 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.16661 0.00000 -0.07177 -0.10784 -0.64917 52 3PX 0.00000 0.24567 0.00000 0.00000 0.00000 53 3PY 0.04660 0.00000 -0.35090 0.58380 -0.24085 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.23976 0.00000 -0.99909 1.52325 -1.67034 56 4YY 0.40935 0.00000 -0.01968 0.66017 -1.90355 57 4ZZ -0.12367 0.00000 -0.65070 0.81129 -1.31694 58 4XY 0.00000 -0.21817 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 9 B 1S -0.01553 0.13198 0.07620 0.22261 0.17795 62 2S 0.26917 -0.95039 -0.54871 -1.46821 -1.37847 63 2PX -0.19828 0.13716 0.24198 0.32920 -0.01002 64 2PY 0.11448 -0.24198 0.14225 -0.19006 0.01526 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.16661 0.06216 0.03589 -0.10784 0.32459 67 3PX 0.04036 0.32460 0.04557 0.50558 0.08931 68 3PY -0.02330 -0.04557 -0.27198 -0.29190 -0.08617 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.24707 0.14728 0.27397 0.87594 0.97643 71 4YY -0.07748 0.73500 0.23541 1.30748 0.81051 72 4ZZ -0.12367 0.56352 0.32535 0.81129 0.65847 73 4XY -0.32456 0.36955 0.33932 0.43154 -0.02243 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 10 N 1S -0.06394 0.00000 -0.06566 -0.01434 0.12754 77 2S 0.34753 0.00000 0.19016 0.22098 -0.15479 78 2PX 0.00000 0.07819 0.00000 0.00000 0.00000 79 2PY 0.26090 0.00000 0.47022 0.23117 -0.12803 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.40796 0.00000 0.62411 -0.65339 -1.39904 82 3PX 0.00000 0.34096 0.00000 0.00000 0.00000 83 3PY 0.46327 0.00000 0.79110 0.64824 0.24484 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.19378 0.00000 -0.73161 -0.79793 0.27173 86 4YY 0.09457 0.00000 0.66682 0.37267 -0.02105 87 4ZZ -0.25940 0.00000 -0.33855 -0.02543 0.55865 88 4XY 0.00000 0.29156 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.06394 -0.05687 0.03283 -0.01434 -0.06377 92 2S 0.34753 0.16468 -0.09508 0.22098 0.07740 93 2PX -0.22595 -0.33312 0.23747 -0.20020 0.00802 94 2PY -0.13045 -0.23747 0.05891 -0.11558 -0.14192 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.40796 0.54050 -0.31206 -0.65339 0.69952 97 3PX -0.40120 -0.50809 0.49020 -0.56139 0.41268 98 3PY -0.23163 -0.49020 -0.05795 -0.32412 -0.46993 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.02249 0.16538 -0.34798 0.08002 0.03850 101 4YY -0.12169 -0.22149 0.38038 -0.50528 -0.16383 102 4ZZ -0.25940 -0.29319 0.16927 -0.02543 -0.27932 103 4XY 0.14418 0.67843 -0.22336 0.58530 0.03015 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.06394 0.05687 0.03283 -0.01434 -0.06377 107 2S 0.34753 -0.16468 -0.09508 0.22098 0.07740 108 2PX 0.22595 -0.33312 -0.23747 0.20020 -0.00802 109 2PY -0.13045 0.23747 0.05891 -0.11558 -0.14192 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.40796 -0.54050 -0.31206 -0.65339 0.69952 112 3PX 0.40120 -0.50809 -0.49020 0.56139 -0.41268 113 3PY -0.23163 0.49020 -0.05795 -0.32412 -0.46993 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.02249 -0.16538 -0.34798 0.08002 0.03850 116 4YY -0.12169 0.22149 0.38038 -0.50528 -0.16383 117 4ZZ -0.25940 0.29319 0.16927 -0.02543 -0.27932 118 4XY -0.14418 0.67843 0.22336 -0.58530 -0.03015 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 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 -- 3.62907 4.02036 4.16621 4.16621 4.31304 1 1 H 1S 0.00000 -0.20246 0.00000 0.51258 0.59204 2 2S 0.00000 -0.15136 0.00000 0.03247 -0.05670 3 3PX -0.20253 0.00000 -0.03339 0.00000 0.00000 4 3PY 0.00000 0.25302 0.00000 -0.55955 -0.54534 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.33017 0.43400 -0.02240 -0.01293 -0.10162 7 2S -0.00949 -0.17211 -0.35886 -0.20719 -0.14984 8 3PX -0.30370 0.39294 -0.09077 0.02665 -0.12896 9 3PY 0.15641 -0.22687 -0.02665 0.12154 0.07445 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.20055 -0.20246 0.44391 -0.25629 0.59204 12 2S 0.15588 -0.15136 0.02812 -0.01623 -0.05670 13 3PX 0.18407 -0.21912 0.41132 -0.25675 0.47227 14 3PY 0.22321 -0.12651 0.25675 -0.11485 0.27267 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.43400 0.00000 0.02587 -0.10162 17 2S 0.00000 -0.17211 0.00000 0.41438 -0.14984 18 3PX -0.03279 0.00000 -0.13693 0.00000 0.00000 19 3PY 0.00000 0.45373 0.00000 0.07538 -0.14891 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.20055 -0.20246 -0.44391 -0.25629 0.59204 22 2S -0.15588 -0.15136 -0.02812 -0.01623 -0.05670 23 3PX 0.18407 0.21912 0.41132 0.25675 -0.47227 24 3PY -0.22321 -0.12651 -0.25675 -0.11485 0.27267 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.33017 0.43400 0.02240 -0.01293 -0.10162 27 2S 0.00949 -0.17211 0.35886 -0.20719 -0.14984 28 3PX -0.30370 -0.39294 -0.09077 -0.02665 0.12896 29 3PY -0.15641 -0.22687 0.02665 0.12154 0.07445 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.30823 -0.19175 -0.05743 0.03316 0.02314 32 2S 2.38757 1.28586 0.41645 -0.24044 -0.59761 33 2PX -0.02683 -0.09954 0.03288 -0.09685 -0.08152 34 2PY -0.01002 -0.05747 0.09685 0.07895 -0.04706 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.56220 -0.57835 0.78206 -0.45152 -0.54300 37 3PX 0.18929 0.49513 -0.55133 0.70235 0.33242 38 3PY 0.08931 0.28587 -0.70235 -0.25967 0.19193 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -1.56696 -1.18997 -0.25136 0.42329 0.53092 41 4YY -1.52812 -0.68579 -0.55869 0.04439 0.47252 42 4ZZ -1.14050 -0.63566 -0.23512 0.13574 0.14148 43 4XY -0.12169 -0.50418 -0.01387 -0.17744 0.05840 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 8 B 1S 0.00000 -0.19175 0.00000 -0.06631 0.02314 47 2S 0.00000 1.28586 0.00000 0.48088 -0.59761 48 2PX -0.00947 0.00000 -0.13487 0.00000 0.00000 49 2PY 0.00000 0.11494 0.00000 -0.08880 0.09413 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.57835 0.00000 0.90304 -0.54300 52 3PX 0.03461 0.00000 0.66517 0.00000 0.00000 53 3PY 0.00000 -0.57173 0.00000 0.95683 -0.38385 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.43370 0.00000 -0.54439 0.44332 56 4YY 0.00000 -1.44206 0.00000 -0.39097 0.56013 57 4ZZ 0.00000 -0.63566 0.00000 -0.27149 0.14148 58 4XY -0.08285 0.00000 -0.32120 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 9 B 1S 0.30823 -0.19175 0.05743 0.03316 0.02314 62 2S -2.38757 1.28586 -0.41645 -0.24044 -0.59761 63 2PX -0.02683 0.09954 0.03288 0.09685 0.08152 64 2PY 0.01002 -0.05747 -0.09685 0.07895 -0.04706 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.56220 -0.57835 -0.78206 -0.45152 -0.54300 67 3PX 0.18929 -0.49513 -0.55133 -0.70235 -0.33242 68 3PY -0.08931 0.28587 0.70235 -0.25967 0.19193 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 1.56696 -1.18997 0.25136 0.42329 0.53092 71 4YY 1.52812 -0.68579 0.55869 0.04439 0.47252 72 4ZZ 1.14050 -0.63566 0.23512 0.13574 0.14148 73 4XY -0.12169 0.50418 -0.01387 0.17744 -0.05840 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 10 N 1S 0.00000 -0.16792 0.00000 -0.41382 -0.23298 77 2S 0.00000 0.10040 0.00000 0.49186 0.45168 78 2PX 0.14655 0.00000 -0.03205 0.00000 0.00000 79 2PY 0.00000 0.10658 0.00000 -0.09632 -0.18483 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 2.07779 0.00000 3.47483 1.60307 82 3PX 0.70819 0.00000 0.27479 0.00000 0.00000 83 3PY 0.00000 -0.50677 0.00000 -0.62963 -0.35293 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.67209 0.00000 -1.32921 -0.73972 86 4YY 0.00000 0.00621 0.00000 -1.74678 -1.40060 87 4ZZ 0.00000 -0.59852 0.00000 -1.23281 -0.54761 88 4XY -0.09941 0.00000 -0.00714 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.11046 -0.16792 -0.35838 0.20691 -0.23298 92 2S -0.13405 0.10040 0.42596 -0.24593 0.45168 93 2PX 0.13266 -0.09230 0.06422 -0.05559 0.16007 94 2PY -0.00802 -0.05329 0.05559 -0.00004 0.09242 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.21161 2.07779 3.00929 -1.73741 1.60307 97 3PX -0.00659 0.43887 0.54092 -0.15365 0.30565 98 3PY -0.41268 0.25338 0.15365 -0.36350 0.17647 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.08244 -0.16337 -1.41967 0.82583 -1.23538 101 4YY 0.13466 -0.50252 -1.24421 0.71216 -0.90494 102 4ZZ 0.48380 -0.59852 -1.06764 0.61640 -0.54761 103 4XY -0.15163 0.33915 -0.18260 0.10130 -0.33044 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.11046 -0.16792 0.35838 0.20691 -0.23298 107 2S 0.13405 0.10040 -0.42596 -0.24593 0.45168 108 2PX 0.13266 0.09230 0.06422 0.05559 -0.16007 109 2PY 0.00802 -0.05329 -0.05559 -0.00004 0.09242 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 1.21161 2.07779 -3.00929 -1.73741 1.60307 112 3PX -0.00659 -0.43887 0.54092 0.15365 -0.30565 113 3PY 0.41268 0.25338 -0.15365 -0.36350 0.17647 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.08244 -0.16337 1.41967 0.82583 -1.23538 116 4YY -0.13466 -0.50252 1.24421 0.71216 -0.90494 117 4ZZ -0.48380 -0.59852 1.06764 0.61640 -0.54761 118 4XY -0.15163 -0.33915 -0.18260 -0.10130 0.33044 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21648 2 2S 0.12060 0.07785 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 -0.01648 -0.00714 0.00074 0.00028 0.00000 7 2S -0.02799 -0.01417 0.00303 0.00078 0.00000 8 3PX 0.00004 -0.00013 -0.00008 -0.00006 0.00000 9 3PY -0.00049 -0.00056 -0.00001 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.01099 -0.01574 -0.00088 -0.00005 0.00000 12 2S -0.01574 -0.01596 -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 H 1S 0.00258 0.00326 0.00000 0.00025 0.00000 17 2S 0.01147 0.01220 0.00000 0.00047 0.00000 18 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 19 3PY 0.00014 0.00005 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.01099 -0.01574 0.00088 -0.00005 0.00000 22 2S -0.01574 -0.01596 0.00098 0.00011 0.00000 23 3PX 0.00039 0.00059 -0.00002 -0.00001 0.00000 24 3PY 0.00079 0.00079 -0.00010 0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 26 6 H 1S -0.01648 -0.00714 -0.00074 0.00028 0.00000 27 2S -0.02799 -0.01417 -0.00303 0.00078 0.00000 28 3PX -0.00004 0.00013 -0.00008 0.00006 0.00000 29 3PY -0.00049 -0.00056 0.00001 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S 0.01391 0.01362 -0.00154 0.00004 0.00000 32 2S -0.02703 -0.02178 0.00418 -0.00036 0.00000 33 2PX 0.03341 0.04207 -0.00698 0.00150 0.00000 34 2PY -0.02452 -0.03254 0.00576 -0.00248 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03793 -0.02009 0.00176 0.00172 0.00000 37 3PX 0.01663 0.01076 -0.00002 -0.00086 0.00000 38 3PY 0.00041 0.00039 0.00278 -0.00013 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX -0.01030 -0.01008 0.00023 -0.00021 0.00000 41 4YY 0.01037 0.00830 -0.00019 -0.00011 0.00000 42 4ZZ 0.00065 0.00123 -0.00028 0.00014 0.00000 43 4XY -0.00534 -0.00028 -0.00080 0.00068 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00072 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 46 8 B 1S -0.00222 -0.00216 0.00000 0.00020 0.00000 47 2S 0.00160 0.00189 0.00000 -0.00014 0.00000 48 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 49 2PY 0.00430 0.00437 0.00000 -0.00029 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 51 3S 0.00518 0.00412 0.00000 -0.00054 0.00000 52 3PX 0.00000 0.00000 0.00102 0.00000 0.00000 53 3PY 0.01034 0.00943 0.00000 -0.00010 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 55 4XX -0.00019 -0.00111 0.00000 -0.00010 0.00000 56 4YY 0.00111 0.00190 0.00000 0.00012 0.00000 57 4ZZ -0.00036 -0.00017 0.00000 0.00002 0.00000 58 4XY 0.00000 0.00000 -0.00010 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 -0.00001 61 9 B 1S 0.01391 0.01362 0.00154 0.00004 0.00000 62 2S -0.02703 -0.02178 -0.00418 -0.00036 0.00000 63 2PX -0.03341 -0.04207 -0.00698 -0.00150 0.00000 64 2PY -0.02452 -0.03254 -0.00576 -0.00248 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 -0.00176 0.00172 0.00000 67 3PX -0.01663 -0.01076 -0.00002 0.00086 0.00000 68 3PY 0.00041 0.00039 -0.00278 -0.00013 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 70 4XX -0.01030 -0.01008 -0.00023 -0.00021 0.00000 71 4YY 0.01037 0.00830 0.00019 -0.00011 0.00000 72 4ZZ 0.00065 0.00123 0.00028 0.00014 0.00000 73 4XY 0.00534 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 10 N 1S -0.05467 -0.00411 0.00000 0.00824 0.00000 77 2S 0.11139 0.00501 0.00000 -0.01648 0.00000 78 2PX 0.00000 0.00000 0.01743 0.00000 0.00000 79 2PY 0.29180 0.19212 0.00000 -0.01163 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01816 81 3S 0.11442 0.00485 0.00000 -0.01669 0.00000 82 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 83 3PY 0.12846 0.08479 0.00000 -0.00503 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 85 4XX -0.00699 -0.00383 0.00000 0.00034 0.00000 86 4YY 0.00830 0.00641 0.00000 -0.00013 0.00000 87 4ZZ -0.00703 -0.00251 0.00000 0.00066 0.00000 88 4XY 0.00000 0.00000 -0.00015 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.00720 -0.00582 -0.00039 -0.00031 0.00000 92 2S 0.01597 0.01272 0.00100 0.00057 0.00000 93 2PX 0.00652 0.01134 0.00040 -0.00015 0.00000 94 2PY 0.02851 0.03487 0.00218 0.00126 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03460 0.02305 0.00006 -0.00038 0.00000 97 3PX 0.00285 0.00485 0.00060 -0.00007 0.00000 98 3PY 0.02115 0.02088 -0.00003 0.00017 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 101 4YY -0.00141 -0.00108 -0.00007 0.00001 0.00000 102 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 103 4XY -0.00070 -0.00130 -0.00021 -0.00007 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 106 12 N 1S -0.00720 -0.00582 0.00039 -0.00031 0.00000 107 2S 0.01597 0.01272 -0.00100 0.00057 0.00000 108 2PX -0.00652 -0.01134 0.00040 0.00015 0.00000 109 2PY 0.02851 0.03487 -0.00218 0.00126 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03460 0.02305 -0.00006 -0.00038 0.00000 112 3PX -0.00285 -0.00485 0.00060 0.00007 0.00000 113 3PY 0.02115 0.02088 0.00003 0.00017 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00069 -0.00079 0.00000 -0.00003 0.00000 116 4YY -0.00141 -0.00108 0.00007 0.00001 0.00000 117 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 118 4XY 0.00070 0.00130 -0.00021 0.00007 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 6 7 8 9 10 6 2 H 1S 0.21121 7 2S 0.22740 0.26853 8 3PX 0.00737 0.00703 0.00030 9 3PY -0.00426 -0.00406 -0.00016 0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 11 3 H 1S -0.01648 -0.02799 0.00045 0.00022 0.00000 12 2S -0.00714 -0.01417 0.00042 0.00039 0.00000 13 3PX 0.00013 0.00084 0.00001 -0.00001 0.00000 14 3PY -0.00078 -0.00302 0.00004 -0.00010 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.00565 -0.01763 0.00007 -0.00032 0.00000 17 2S -0.01763 -0.04103 -0.00016 -0.00057 0.00000 18 3PX -0.00024 -0.00057 0.00000 0.00001 0.00000 19 3PY 0.00022 0.00014 0.00001 -0.00001 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00258 0.01147 0.00012 -0.00007 0.00000 22 2S 0.00326 0.01220 0.00004 -0.00002 0.00000 23 3PX 0.00022 0.00040 -0.00001 -0.00001 0.00000 24 3PY -0.00013 -0.00023 -0.00001 -0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 6 H 1S -0.00565 -0.01763 0.00031 0.00010 0.00000 27 2S -0.01763 -0.04103 0.00041 0.00043 0.00000 28 3PX -0.00031 -0.00041 -0.00001 0.00000 0.00000 29 3PY 0.00010 0.00043 0.00000 0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00667 -0.00989 0.00008 0.00012 0.00000 32 2S 0.01332 0.02982 -0.00028 0.00005 0.00000 33 2PX -0.02189 -0.06270 0.00065 -0.00036 0.00000 34 2PY 0.01548 0.03641 0.00028 0.00020 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02014 0.02592 0.00038 -0.00031 0.00000 37 3PX -0.00482 -0.00530 -0.00017 -0.00002 0.00000 38 3PY 0.01240 0.02155 0.00003 -0.00029 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00235 -0.00174 -0.00003 0.00016 0.00000 41 4YY 0.00071 -0.00003 -0.00001 -0.00009 0.00000 42 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 43 4XY -0.00165 -0.00561 0.00004 0.00002 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 46 8 B 1S -0.00667 -0.00989 -0.00007 -0.00013 0.00000 47 2S 0.01332 0.02982 -0.00019 0.00022 0.00000 48 2PX -0.02435 -0.06288 0.00035 0.00010 0.00000 49 2PY 0.01122 0.03610 -0.00053 0.00050 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02014 0.02592 0.00045 -0.00017 0.00000 52 3PX -0.01315 -0.02132 -0.00026 -0.00002 0.00000 53 3PY -0.00203 -0.00618 -0.00007 -0.00019 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00118 0.00375 0.00001 0.00006 0.00000 56 4YY -0.00283 -0.00552 -0.00009 -0.00006 0.00000 57 4ZZ -0.00027 -0.00147 0.00004 -0.00002 0.00000 58 4XY 0.00070 -0.00195 0.00012 0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 9 B 1S -0.07014 -0.04157 -0.00326 0.00188 0.00000 62 2S 0.10332 0.06312 0.00547 -0.00316 0.00000 63 2PX -0.19280 -0.22996 -0.00529 0.00445 0.00000 64 2PY 0.11132 0.13277 0.00445 -0.00014 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08991 0.07568 0.00381 -0.00220 0.00000 67 3PX -0.04213 -0.03118 -0.00195 0.00133 0.00000 68 3PY 0.02432 0.01800 0.00133 -0.00041 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00108 70 4XX 0.00849 0.01105 0.00033 0.00007 0.00000 71 4YY -0.00505 -0.00867 -0.00014 -0.00018 0.00000 72 4ZZ -0.00229 0.00059 -0.00021 0.00012 0.00000 73 4XY -0.01354 -0.01972 -0.00017 0.00027 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 10 N 1S 0.00876 0.01323 -0.00049 -0.00048 0.00000 77 2S -0.02134 -0.02947 0.00079 0.00111 0.00000 78 2PX 0.04278 0.12297 -0.00207 -0.00060 0.00000 79 2PY -0.00296 -0.01475 0.00010 -0.00153 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03498 -0.04890 0.00055 0.00120 0.00000 82 3PX 0.01999 0.05761 -0.00092 -0.00018 0.00000 83 3PY -0.01127 -0.01569 -0.00039 -0.00044 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00645 0.00722 0.00021 -0.00009 0.00000 86 4YY -0.00395 -0.00482 -0.00016 -0.00001 0.00000 87 4ZZ 0.00040 0.00102 -0.00004 0.00000 0.00000 88 4XY -0.00221 -0.00390 -0.00002 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00876 0.01323 0.00017 0.00066 0.00000 92 2S -0.02134 -0.02947 -0.00057 -0.00124 0.00000 93 2PX 0.02395 0.07426 -0.00145 0.00045 0.00000 94 2PY -0.03557 -0.09912 -0.00024 -0.00215 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03498 -0.04890 -0.00076 -0.00108 0.00000 97 3PX 0.01976 0.04239 -0.00031 -0.00004 0.00000 98 3PY -0.01167 -0.04205 0.00017 -0.00104 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 101 4YY 0.00219 0.00129 0.00011 -0.00006 0.00000 102 4ZZ 0.00040 0.00102 -0.00002 0.00004 0.00000 103 4XY -0.00631 -0.00797 -0.00014 0.00015 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 106 12 N 1S 0.00004 0.00098 0.00008 -0.00005 0.00000 107 2S 0.00001 -0.00325 -0.00012 0.00007 0.00000 108 2PX 0.00059 0.00915 0.00013 -0.00053 0.00000 109 2PY -0.00034 -0.00528 -0.00053 -0.00048 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 111 3S 0.00590 0.01244 -0.00019 0.00011 0.00000 112 3PX 0.00342 0.00706 0.00013 -0.00037 0.00000 113 3PY -0.00197 -0.00407 -0.00037 -0.00030 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 115 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 116 4YY -0.00061 -0.00132 0.00000 0.00000 0.00000 117 4ZZ 0.00030 -0.00014 0.00003 -0.00002 0.00000 118 4XY -0.00088 -0.00251 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 11 12 13 14 15 11 3 H 1S 0.21648 12 2S 0.12060 0.07785 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 H 1S -0.01648 -0.00714 -0.00061 0.00050 0.00000 17 2S -0.02799 -0.01417 -0.00219 0.00223 0.00000 18 3PX 0.00041 0.00055 -0.00006 0.00003 0.00000 19 3PY 0.00028 0.00016 0.00008 -0.00003 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.01099 -0.01574 0.00049 -0.00074 0.00000 22 2S -0.01574 -0.01596 0.00039 -0.00091 0.00000 23 3PX -0.00049 -0.00039 0.00008 -0.00005 0.00000 24 3PY -0.00074 -0.00091 0.00005 -0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 26 6 H 1S 0.00258 0.00326 -0.00022 -0.00013 0.00000 27 2S 0.01147 0.01220 -0.00040 -0.00023 0.00000 28 3PX -0.00012 -0.00004 -0.00001 0.00001 0.00000 29 3PY -0.00007 -0.00002 0.00001 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 31 7 B 1S -0.00222 -0.00216 -0.00017 -0.00010 0.00000 32 2S 0.00160 0.00189 0.00012 0.00007 0.00000 33 2PX -0.00373 -0.00378 -0.00020 -0.00016 0.00000 34 2PY -0.00215 -0.00218 -0.00016 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 36 3S 0.00518 0.00412 0.00047 0.00027 0.00000 37 3PX -0.00895 -0.00817 0.00018 -0.00049 0.00000 38 3PY -0.00517 -0.00471 -0.00049 0.00074 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 40 4XX 0.00079 0.00115 -0.00002 -0.00010 0.00000 41 4YY 0.00014 -0.00036 0.00000 0.00009 0.00000 42 4ZZ -0.00036 -0.00017 -0.00002 -0.00001 0.00000 43 4XY 0.00065 0.00151 -0.00012 -0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.01391 0.01362 -0.00080 0.00131 0.00000 47 2S -0.02703 -0.02178 0.00240 -0.00344 0.00000 48 2PX 0.03793 0.04921 -0.00675 0.00589 0.00000 49 2PY -0.01667 -0.02016 0.00163 -0.00271 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02009 -0.00061 -0.00238 0.00000 52 3PX 0.00796 0.00504 -0.00093 0.00226 0.00000 53 3PY -0.01461 -0.00951 -0.00139 0.00078 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00921 0.00391 0.00082 -0.00012 0.00000 56 4YY -0.00914 -0.00570 -0.00052 0.00025 0.00000 57 4ZZ 0.00065 0.00123 -0.00026 0.00017 0.00000 58 4XY 0.00766 0.00905 -0.00065 0.00034 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00075 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 61 9 B 1S 0.01391 0.01362 0.00073 -0.00135 0.00000 62 2S -0.02703 -0.02178 -0.00178 0.00380 0.00000 63 2PX 0.00453 0.00714 -0.00046 -0.00200 0.00000 64 2PY 0.04119 0.05270 0.00226 -0.00900 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 66 3S -0.03793 -0.02009 -0.00237 0.00066 0.00000 67 3PX -0.00867 -0.00572 0.00073 -0.00235 0.00000 68 3PY 0.01420 0.00912 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 -0.00113 -0.00527 0.00024 0.00098 0.00000 72 4ZZ 0.00065 0.00123 0.00002 -0.00031 0.00000 73 4XY 0.01300 0.00933 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 10 N 1S -0.00720 -0.00582 0.00007 0.00049 0.00000 77 2S 0.01597 0.01272 0.00001 -0.00115 0.00000 78 2PX -0.02143 -0.02453 0.00016 0.00205 0.00000 79 2PY -0.01990 -0.02726 -0.00028 0.00149 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03460 0.02305 0.00036 0.00014 0.00000 82 3PX -0.01689 -0.01566 0.00032 -0.00019 0.00000 83 3PY -0.01304 -0.01464 -0.00023 0.00045 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00071 -0.00004 0.00001 -0.00011 0.00000 86 4YY -0.00139 -0.00183 -0.00003 0.00018 0.00000 87 4ZZ 0.00016 0.00025 0.00003 -0.00002 0.00000 88 4XY -0.00071 -0.00079 -0.00006 0.00013 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00019 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.05467 -0.00411 -0.00714 -0.00412 0.00000 92 2S 0.11139 0.00501 0.01427 0.00824 0.00000 93 2PX -0.25271 -0.16638 -0.00437 -0.01258 0.00000 94 2PY -0.14590 -0.09606 -0.01258 0.01016 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01816 96 3S 0.11442 0.00485 0.01446 0.00835 0.00000 97 3PX -0.11125 -0.07343 -0.00201 -0.00522 0.00000 98 3PY -0.06423 -0.04240 -0.00522 0.00401 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 100 4XX 0.00448 0.00385 0.00007 -0.00009 0.00000 101 4YY -0.00317 -0.00127 -0.00025 -0.00002 0.00000 102 4ZZ -0.00703 -0.00251 -0.00057 -0.00033 0.00000 103 4XY 0.00765 0.00512 0.00017 0.00018 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 12 N 1S -0.00720 -0.00582 0.00046 -0.00019 0.00000 107 2S 0.01597 0.01272 -0.00099 0.00059 0.00000 108 2PX -0.02795 -0.03587 0.00192 -0.00130 0.00000 109 2PY -0.00861 -0.00761 0.00103 -0.00027 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03460 0.02305 0.00030 0.00024 0.00000 112 3PX -0.01974 -0.02051 0.00023 -0.00018 0.00000 113 3PY -0.00810 -0.00624 -0.00014 0.00053 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 115 4XX -0.00175 -0.00198 0.00015 -0.00016 0.00000 116 4YY -0.00034 0.00011 -0.00010 0.00011 0.00000 117 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 118 4XY -0.00001 0.00050 -0.00008 0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 16 17 18 19 20 16 4 H 1S 0.21121 17 2S 0.22740 0.26853 18 3PX 0.00000 0.00000 0.00002 19 3PY 0.00851 0.00812 0.00000 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 5 H 1S -0.01648 -0.02799 -0.00041 0.00028 0.00000 22 2S -0.00714 -0.01417 -0.00055 0.00016 0.00000 23 3PX 0.00061 0.00219 -0.00006 -0.00008 0.00000 24 3PY 0.00050 0.00223 -0.00003 -0.00003 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.00565 -0.01763 0.00024 0.00022 0.00000 27 2S -0.01763 -0.04103 0.00057 0.00014 0.00000 28 3PX -0.00007 0.00016 0.00000 -0.00001 0.00000 29 3PY -0.00032 -0.00057 -0.00001 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00667 -0.00989 0.00015 0.00001 0.00000 32 2S 0.01332 0.02982 -0.00010 -0.00027 0.00000 33 2PX 0.00246 0.00018 0.00028 0.00049 0.00000 34 2PY -0.02669 -0.07250 -0.00015 0.00057 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 36 3S 0.02014 0.02592 -0.00008 0.00048 0.00000 37 3PX 0.00833 0.01601 -0.00025 0.00008 0.00000 38 3PY -0.01037 -0.01537 0.00003 -0.00021 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 40 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 41 4YY -0.00034 0.00290 0.00005 -0.00009 0.00000 42 4ZZ -0.00027 -0.00147 0.00000 0.00004 0.00000 43 4XY -0.00236 -0.00366 0.00012 -0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 46 8 B 1S -0.07014 -0.04157 0.00000 -0.00377 0.00000 47 2S 0.10332 0.06312 0.00000 0.00632 0.00000 48 2PX 0.00000 0.00000 0.00243 0.00000 0.00000 49 2PY -0.22263 -0.26553 0.00000 -0.00786 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 51 3S 0.08991 0.07568 0.00000 0.00440 0.00000 52 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 53 3PY -0.04865 -0.03600 0.00000 -0.00271 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00108 55 4XX -0.01182 -0.01853 0.00000 -0.00018 0.00000 56 4YY 0.01526 0.02090 0.00000 0.00039 0.00000 57 4ZZ -0.00229 0.00059 0.00000 -0.00024 0.00000 58 4XY 0.00000 0.00000 0.00030 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 0.00014 61 9 B 1S -0.00667 -0.00989 -0.00015 0.00001 0.00000 62 2S 0.01332 0.02982 0.00010 -0.00027 0.00000 63 2PX -0.00246 -0.00018 0.00028 -0.00049 0.00000 64 2PY -0.02669 -0.07250 0.00015 0.00057 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02014 0.02592 0.00008 0.00048 0.00000 67 3PX -0.00833 -0.01601 -0.00025 -0.00008 0.00000 68 3PY -0.01037 -0.01537 -0.00003 -0.00021 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00130 -0.00466 0.00000 0.00002 0.00000 71 4YY -0.00034 0.00290 -0.00005 -0.00009 0.00000 72 4ZZ -0.00027 -0.00147 0.00000 0.00004 0.00000 73 4XY 0.00236 0.00366 0.00012 0.00006 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 76 10 N 1S 0.00004 0.00098 0.00000 0.00010 0.00000 77 2S 0.00001 -0.00325 0.00000 -0.00013 0.00000 78 2PX 0.00000 0.00000 -0.00078 0.00000 0.00000 79 2PY 0.00068 0.01056 0.00000 0.00043 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 81 3S 0.00590 0.01244 0.00000 -0.00022 0.00000 82 3PX 0.00000 0.00000 -0.00051 0.00000 0.00000 83 3PY 0.00395 0.00815 0.00000 0.00034 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 85 4XX -0.00105 -0.00257 0.00000 0.00000 0.00000 86 4YY 0.00070 0.00245 0.00000 -0.00001 0.00000 87 4ZZ 0.00030 -0.00014 0.00000 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00876 0.01323 0.00066 -0.00019 0.00000 92 2S -0.02134 -0.02947 -0.00136 0.00013 0.00000 93 2PX -0.01883 -0.04872 -0.00188 0.00001 0.00000 94 2PY 0.03852 0.11387 0.00070 -0.00172 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 96 3S -0.03498 -0.04890 -0.00131 -0.00012 0.00000 97 3PX -0.00023 -0.01522 -0.00080 0.00045 0.00000 98 3PY 0.02295 0.05773 0.00024 -0.00055 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 100 4XX -0.00301 -0.00474 0.00006 -0.00006 0.00000 101 4YY 0.00551 0.00713 0.00000 0.00015 0.00000 102 4ZZ 0.00040 0.00102 0.00002 -0.00003 0.00000 103 4XY -0.00410 -0.00407 0.00005 -0.00017 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00876 0.01323 -0.00066 -0.00019 0.00000 107 2S -0.02134 -0.02947 0.00136 0.00013 0.00000 108 2PX 0.01883 0.04872 -0.00188 -0.00001 0.00000 109 2PY 0.03852 0.11387 -0.00070 -0.00172 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03498 -0.04890 0.00131 -0.00012 0.00000 112 3PX 0.00023 0.01522 -0.00080 -0.00045 0.00000 113 3PY 0.02295 0.05773 -0.00024 -0.00055 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX -0.00301 -0.00474 -0.00006 -0.00006 0.00000 116 4YY 0.00551 0.00713 0.00000 0.00015 0.00000 117 4ZZ 0.00040 0.00102 -0.00002 -0.00003 0.00000 118 4XY 0.00410 0.00407 0.00005 0.00017 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 22 23 24 25 21 5 H 1S 0.21648 22 2S 0.12060 0.07785 23 3PX -0.01079 -0.00442 0.00093 24 3PY 0.00623 0.00255 -0.00021 0.00068 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 26 6 H 1S -0.01648 -0.00714 -0.00013 -0.00078 0.00000 27 2S -0.02799 -0.01417 -0.00084 -0.00302 0.00000 28 3PX -0.00045 -0.00042 0.00001 -0.00004 0.00000 29 3PY 0.00022 0.00039 0.00001 -0.00010 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S 0.01391 0.01362 -0.00073 -0.00135 0.00000 32 2S -0.02703 -0.02178 0.00178 0.00380 0.00000 33 2PX -0.00453 -0.00714 -0.00046 0.00200 0.00000 34 2PY 0.04119 0.05270 -0.00226 -0.00900 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 36 3S -0.03793 -0.02009 0.00237 0.00066 0.00000 37 3PX 0.00867 0.00572 0.00073 0.00235 0.00000 38 3PY 0.01420 0.00912 -0.00130 -0.00088 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 40 4XX 0.00120 0.00349 -0.00002 -0.00078 0.00000 41 4YY -0.00113 -0.00527 -0.00024 0.00098 0.00000 42 4ZZ 0.00065 0.00123 -0.00002 -0.00031 0.00000 43 4XY -0.01300 -0.00933 0.00016 -0.00031 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 46 8 B 1S 0.01391 0.01362 0.00080 0.00131 0.00000 47 2S -0.02703 -0.02178 -0.00240 -0.00344 0.00000 48 2PX -0.03793 -0.04921 -0.00675 -0.00589 0.00000 49 2PY -0.01667 -0.02016 -0.00163 -0.00271 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00523 51 3S -0.03793 -0.02009 0.00061 -0.00238 0.00000 52 3PX -0.00796 -0.00504 -0.00093 -0.00226 0.00000 53 3PY -0.01461 -0.00951 0.00139 0.00078 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00921 0.00391 -0.00082 -0.00012 0.00000 56 4YY -0.00914 -0.00570 0.00052 0.00025 0.00000 57 4ZZ 0.00065 0.00123 0.00026 0.00017 0.00000 58 4XY -0.00766 -0.00905 -0.00065 -0.00034 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 61 9 B 1S -0.00222 -0.00216 0.00017 -0.00010 0.00000 62 2S 0.00160 0.00189 -0.00012 0.00007 0.00000 63 2PX 0.00373 0.00378 -0.00020 0.00016 0.00000 64 2PY -0.00215 -0.00218 0.00016 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00238 66 3S 0.00518 0.00412 -0.00047 0.00027 0.00000 67 3PX 0.00895 0.00817 0.00018 0.00049 0.00000 68 3PY -0.00517 -0.00471 0.00049 0.00074 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 70 4XX 0.00079 0.00115 0.00002 -0.00010 0.00000 71 4YY 0.00014 -0.00036 0.00000 0.00009 0.00000 72 4ZZ -0.00036 -0.00017 0.00002 -0.00001 0.00000 73 4XY -0.00065 -0.00151 -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 10 N 1S -0.00720 -0.00582 -0.00007 0.00049 0.00000 77 2S 0.01597 0.01272 -0.00001 -0.00115 0.00000 78 2PX 0.02143 0.02453 0.00016 -0.00205 0.00000 79 2PY -0.01990 -0.02726 0.00028 0.00149 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 81 3S 0.03460 0.02305 -0.00036 0.00014 0.00000 82 3PX 0.01689 0.01566 0.00032 0.00019 0.00000 83 3PY -0.01304 -0.01464 0.00023 0.00045 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 85 4XX -0.00071 -0.00004 -0.00001 -0.00011 0.00000 86 4YY -0.00139 -0.00183 0.00003 0.00018 0.00000 87 4ZZ 0.00016 0.00025 -0.00003 -0.00002 0.00000 88 4XY 0.00071 0.00079 -0.00006 -0.00013 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00019 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 91 11 N 1S -0.00720 -0.00582 -0.00046 -0.00019 0.00000 92 2S 0.01597 0.01272 0.00099 0.00059 0.00000 93 2PX 0.02795 0.03587 0.00192 0.00130 0.00000 94 2PY -0.00861 -0.00761 -0.00103 -0.00027 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03460 0.02305 -0.00030 0.00024 0.00000 97 3PX 0.01974 0.02051 0.00023 0.00018 0.00000 98 3PY -0.00810 -0.00624 0.00014 0.00053 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00223 100 4XX -0.00175 -0.00198 -0.00015 -0.00016 0.00000 101 4YY -0.00034 0.00011 0.00010 0.00011 0.00000 102 4ZZ 0.00016 0.00025 0.00000 0.00004 0.00000 103 4XY 0.00001 -0.00050 -0.00008 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 106 12 N 1S -0.05467 -0.00411 0.00714 -0.00412 0.00000 107 2S 0.11139 0.00501 -0.01427 0.00824 0.00000 108 2PX 0.25271 0.16638 -0.00437 0.01258 0.00000 109 2PY -0.14590 -0.09606 0.01258 0.01016 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01816 111 3S 0.11442 0.00485 -0.01446 0.00835 0.00000 112 3PX 0.11125 0.07343 -0.00201 0.00522 0.00000 113 3PY -0.06423 -0.04240 0.00522 0.00401 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.01374 115 4XX 0.00448 0.00385 -0.00007 -0.00009 0.00000 116 4YY -0.00317 -0.00127 0.00025 -0.00002 0.00000 117 4ZZ -0.00703 -0.00251 0.00057 -0.00033 0.00000 118 4XY -0.00765 -0.00512 0.00017 -0.00018 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00008 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 26 27 28 29 30 26 6 H 1S 0.21121 27 2S 0.22740 0.26853 28 3PX -0.00737 -0.00703 0.00030 29 3PY -0.00426 -0.00406 0.00016 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 7 B 1S -0.07014 -0.04157 0.00326 0.00188 0.00000 32 2S 0.10332 0.06312 -0.00547 -0.00316 0.00000 33 2PX 0.19280 0.22996 -0.00529 -0.00445 0.00000 34 2PY 0.11132 0.13277 -0.00445 -0.00014 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 36 3S 0.08991 0.07568 -0.00381 -0.00220 0.00000 37 3PX 0.04213 0.03118 -0.00195 -0.00133 0.00000 38 3PY 0.02432 0.01800 -0.00133 -0.00041 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00108 40 4XX 0.00849 0.01105 -0.00033 0.00007 0.00000 41 4YY -0.00505 -0.00867 0.00014 -0.00018 0.00000 42 4ZZ -0.00229 0.00059 0.00021 0.00012 0.00000 43 4XY 0.01354 0.01972 -0.00017 -0.00027 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 46 8 B 1S -0.00667 -0.00989 0.00007 -0.00013 0.00000 47 2S 0.01332 0.02982 0.00019 0.00022 0.00000 48 2PX 0.02435 0.06288 0.00035 -0.00010 0.00000 49 2PY 0.01122 0.03610 0.00053 0.00050 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 51 3S 0.02014 0.02592 -0.00045 -0.00017 0.00000 52 3PX 0.01315 0.02132 -0.00026 0.00002 0.00000 53 3PY -0.00203 -0.00618 0.00007 -0.00019 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 55 4XX 0.00118 0.00375 -0.00001 0.00006 0.00000 56 4YY -0.00283 -0.00552 0.00009 -0.00006 0.00000 57 4ZZ -0.00027 -0.00147 -0.00004 -0.00002 0.00000 58 4XY -0.00070 0.00195 0.00012 -0.00003 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 61 9 B 1S -0.00667 -0.00989 -0.00008 0.00012 0.00000 62 2S 0.01332 0.02982 0.00028 0.00005 0.00000 63 2PX 0.02189 0.06270 0.00065 0.00036 0.00000 64 2PY 0.01548 0.03641 -0.00028 0.00020 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00026 66 3S 0.02014 0.02592 -0.00038 -0.00031 0.00000 67 3PX 0.00482 0.00530 -0.00017 0.00002 0.00000 68 3PY 0.01240 0.02155 -0.00003 -0.00029 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 70 4XX -0.00235 -0.00174 0.00003 0.00016 0.00000 71 4YY 0.00071 -0.00003 0.00001 -0.00009 0.00000 72 4ZZ -0.00027 -0.00147 -0.00004 -0.00002 0.00000 73 4XY 0.00165 0.00561 0.00004 -0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 76 10 N 1S 0.00876 0.01323 0.00049 -0.00048 0.00000 77 2S -0.02134 -0.02947 -0.00079 0.00111 0.00000 78 2PX -0.04278 -0.12297 -0.00207 0.00060 0.00000 79 2PY -0.00296 -0.01475 -0.00010 -0.00153 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 81 3S -0.03498 -0.04890 -0.00055 0.00120 0.00000 82 3PX -0.01999 -0.05761 -0.00092 0.00018 0.00000 83 3PY -0.01127 -0.01569 0.00039 -0.00044 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 85 4XX 0.00645 0.00722 -0.00021 -0.00009 0.00000 86 4YY -0.00395 -0.00482 0.00016 -0.00001 0.00000 87 4ZZ 0.00040 0.00102 0.00004 0.00000 0.00000 88 4XY 0.00221 0.00390 -0.00002 -0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00004 0.00098 -0.00008 -0.00005 0.00000 92 2S 0.00001 -0.00325 0.00012 0.00007 0.00000 93 2PX -0.00059 -0.00915 0.00013 0.00053 0.00000 94 2PY -0.00034 -0.00528 0.00053 -0.00048 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00154 96 3S 0.00590 0.01244 0.00019 0.00011 0.00000 97 3PX -0.00342 -0.00706 0.00013 0.00037 0.00000 98 3PY -0.00197 -0.00407 0.00037 -0.00030 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 100 4XX 0.00027 0.00120 0.00000 0.00001 0.00000 101 4YY -0.00061 -0.00132 0.00000 0.00000 0.00000 102 4ZZ 0.00030 -0.00014 -0.00003 -0.00002 0.00000 103 4XY 0.00088 0.00251 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 12 N 1S 0.00876 0.01323 -0.00017 0.00066 0.00000 107 2S -0.02134 -0.02947 0.00057 -0.00124 0.00000 108 2PX -0.02395 -0.07426 -0.00145 -0.00045 0.00000 109 2PY -0.03557 -0.09912 0.00024 -0.00215 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00292 111 3S -0.03498 -0.04890 0.00076 -0.00108 0.00000 112 3PX -0.01976 -0.04239 -0.00031 0.00004 0.00000 113 3PY -0.01167 -0.04205 -0.00017 -0.00104 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00212 115 4XX 0.00031 0.00111 0.00000 0.00006 0.00000 116 4YY 0.00219 0.00129 -0.00011 -0.00006 0.00000 117 4ZZ 0.00040 0.00102 0.00002 0.00004 0.00000 118 4XY 0.00631 0.00797 -0.00014 -0.00015 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20678 33 2PX -0.01009 0.00138 0.31595 34 2PY -0.00583 0.00079 0.00954 0.30493 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 36 3S -0.08816 0.10876 0.04033 0.02328 0.00000 37 3PX -0.02851 0.04364 0.04560 -0.00812 0.00000 38 3PY -0.01646 0.02520 -0.00812 0.05498 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 40 4XX -0.02058 0.00330 -0.00607 0.02369 0.00000 41 4YY -0.02053 0.00476 0.00272 -0.02563 0.00000 42 4ZZ -0.01325 -0.01271 0.00462 0.00267 0.00000 43 4XY -0.00005 -0.00145 0.02261 -0.00508 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00707 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00408 46 8 B 1S -0.00307 0.00813 -0.00194 -0.01606 0.00000 47 2S 0.00813 -0.01727 0.00377 0.03573 0.00000 48 2PX 0.01293 -0.02906 0.00630 0.05140 0.00000 49 2PY 0.00971 -0.02112 -0.00427 0.03351 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 51 3S 0.00064 0.00243 0.01303 0.02419 0.00000 52 3PX 0.00256 -0.00781 0.00040 0.04168 0.00000 53 3PY 0.00283 0.01118 0.00253 -0.02519 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 55 4XX 0.00238 -0.00479 0.00021 0.00851 0.00000 56 4YY -0.00215 0.00607 -0.00208 -0.01346 0.00000 57 4ZZ -0.00038 0.00112 0.00054 -0.00151 0.00000 58 4XY -0.00052 0.00133 -0.00292 -0.00521 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00874 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00337 61 9 B 1S -0.00307 0.00813 -0.01487 0.00635 0.00000 62 2S 0.00813 -0.01727 0.03282 -0.01460 0.00000 63 2PX 0.01487 -0.03282 0.04711 -0.02784 0.00000 64 2PY 0.00635 -0.01460 0.02784 -0.00731 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00243 0.02746 -0.00082 0.00000 67 3PX 0.00373 0.00577 0.00035 0.00256 0.00000 68 3PY 0.00080 -0.01235 0.04171 -0.02514 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00141 0.00435 -0.01213 0.00273 0.00000 71 4YY 0.00164 -0.00308 0.00691 -0.00188 0.00000 72 4ZZ -0.00038 0.00112 -0.00103 0.00123 0.00000 73 4XY 0.00201 -0.00477 0.00710 -0.00446 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00729 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00588 76 10 N 1S 0.01773 -0.02448 0.05602 -0.02820 0.00000 77 2S -0.03361 0.04707 -0.12060 0.06075 0.00000 78 2PX -0.07805 0.14102 -0.23871 0.14474 0.00000 79 2PY 0.04177 -0.07094 0.13018 -0.05183 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04312 0.04674 -0.12998 0.04503 0.00000 82 3PX -0.04014 0.06392 -0.09781 0.04779 0.00000 83 3PY 0.02888 -0.03711 0.04809 -0.02855 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 85 4XX -0.00210 0.00379 0.00369 0.00509 0.00000 86 4YY 0.00176 -0.00323 0.00201 -0.00782 0.00000 87 4ZZ 0.00196 -0.00153 0.00210 -0.00048 0.00000 88 4XY 0.00129 -0.00321 0.00429 0.00298 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00225 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 91 11 N 1S -0.00266 0.00622 -0.00568 -0.00328 0.00000 92 2S 0.00632 -0.01020 0.01092 0.00630 0.00000 93 2PX 0.00632 -0.00996 0.00635 0.01689 0.00000 94 2PY 0.00365 -0.00575 0.01689 -0.01315 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 96 3S 0.00986 -0.04041 0.03771 0.02177 0.00000 97 3PX 0.00278 -0.01088 -0.00291 0.01999 0.00000 98 3PY 0.00161 -0.00628 0.01999 -0.02599 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 100 4XX 0.00049 0.00045 -0.00158 0.00098 0.00000 101 4YY -0.00001 0.00161 -0.00088 -0.00240 0.00000 102 4ZZ 0.00018 0.00098 -0.00002 -0.00001 0.00000 103 4XY 0.00050 -0.00116 0.00149 -0.00040 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 106 12 N 1S 0.01773 -0.02448 0.00359 0.06262 0.00000 107 2S -0.03361 0.04707 -0.00769 -0.13481 0.00000 108 2PX -0.00285 0.00907 0.02049 -0.01947 0.00000 109 2PY -0.08848 0.15760 -0.00491 -0.31104 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04312 0.04674 -0.02600 -0.13508 0.00000 112 3PX 0.00494 -0.00018 -0.00435 -0.00588 0.00000 113 3PY -0.04921 0.07391 -0.00617 -0.12201 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 115 4XX 0.00176 -0.00389 0.00078 0.00607 0.00000 116 4YY -0.00210 0.00444 -0.00030 0.00023 0.00000 117 4ZZ 0.00196 -0.00153 0.00063 0.00206 0.00000 118 4XY -0.00128 0.00190 0.00837 -0.00139 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00030 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 36 37 38 39 40 36 3S 0.07622 37 3PX 0.02567 0.02302 38 3PY 0.01482 0.00212 0.02057 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00383 -0.00134 0.00251 0.00000 0.00350 41 4YY 0.00022 0.00246 -0.00187 0.00000 -0.00263 42 4ZZ -0.00488 -0.00195 -0.00113 0.00000 0.00000 43 4XY 0.00361 0.00000 -0.00219 0.00000 -0.00046 44 4XZ 0.00000 0.00000 0.00000 -0.00385 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00222 0.00000 46 8 B 1S 0.00064 -0.00117 -0.00363 0.00000 -0.00062 47 2S 0.00243 -0.01358 0.00118 0.00000 0.00236 48 2PX -0.01444 -0.03793 0.01954 0.00000 0.00385 49 2PY -0.02338 -0.01961 0.01314 0.00000 0.00144 50 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 51 3S 0.01410 -0.00149 0.00005 0.00000 0.00178 52 3PX -0.00079 -0.00811 0.01025 0.00000 0.00300 53 3PY 0.00127 0.00371 -0.00006 0.00000 -0.00234 54 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 55 4XX -0.00365 -0.00194 0.00163 0.00000 0.00041 56 4YY 0.00340 0.00154 -0.00181 0.00000 -0.00072 57 4ZZ 0.00050 0.00117 -0.00019 0.00000 -0.00011 58 4XY -0.00019 -0.00380 0.00064 0.00000 -0.00039 59 4XZ 0.00000 0.00000 0.00000 0.00502 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00169 0.00000 61 9 B 1S 0.00064 -0.00373 0.00080 0.00000 -0.00141 62 2S 0.00243 -0.00577 -0.01235 0.00000 0.00435 63 2PX -0.02746 0.00035 -0.04171 0.00000 0.01213 64 2PY -0.00082 -0.00256 -0.02514 0.00000 0.00273 65 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 66 3S 0.01410 -0.00070 -0.00132 0.00000 0.00149 67 3PX 0.00070 0.00397 -0.00327 0.00000 0.00150 68 3PY -0.00132 0.00327 -0.01214 0.00000 -0.00165 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX 0.00149 -0.00150 -0.00165 0.00000 0.00174 71 4YY -0.00174 0.00114 0.00140 0.00000 -0.00101 72 4ZZ 0.00050 0.00042 0.00111 0.00000 -0.00044 73 4XY -0.00362 -0.00005 -0.00418 0.00000 0.00054 74 4XZ 0.00000 0.00000 0.00000 0.00397 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00350 0.00000 76 10 N 1S 0.00421 -0.00225 0.00132 0.00000 -0.00815 77 2S -0.01331 0.00399 -0.00389 0.00000 0.01797 78 2PX 0.05764 0.00076 0.08170 0.00000 0.00468 79 2PY -0.05244 0.02557 0.00578 0.00000 -0.02542 80 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 81 3S -0.01798 0.00652 -0.00645 0.00000 0.01719 82 3PX 0.02542 0.00512 0.03115 0.00000 0.00106 83 3PY -0.02806 0.00842 0.00051 0.00000 -0.01140 84 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 85 4XX 0.00406 0.00032 0.00110 0.00000 0.00054 86 4YY -0.00280 0.00036 -0.00062 0.00000 -0.00129 87 4ZZ 0.00057 -0.00067 0.00004 0.00000 -0.00024 88 4XY -0.00106 -0.00025 -0.00021 0.00000 0.00030 89 4XZ 0.00000 0.00000 0.00000 0.00129 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 91 11 N 1S 0.00056 -0.00134 -0.00078 0.00000 0.00009 92 2S -0.00029 0.00363 0.00209 0.00000 -0.00037 93 2PX -0.00938 0.01642 -0.00189 0.00000 0.00086 94 2PY -0.00542 -0.00189 0.01860 0.00000 -0.00178 95 2PZ 0.00000 0.00000 0.00000 -0.04493 0.00000 96 3S -0.01693 0.00202 0.00117 0.00000 -0.00026 97 3PX -0.00683 0.00447 0.00237 0.00000 0.00083 98 3PY -0.00394 0.00237 0.00173 0.00000 -0.00246 99 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 100 4XX -0.00004 -0.00114 0.00034 0.00000 0.00008 101 4YY 0.00106 0.00049 -0.00072 0.00000 0.00007 102 4ZZ 0.00020 0.00042 0.00024 0.00000 -0.00005 103 4XY -0.00110 -0.00048 -0.00095 0.00000 0.00030 104 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00042 0.00000 106 12 N 1S 0.00421 0.00001 -0.00261 0.00000 0.00587 107 2S -0.01331 -0.00137 0.00540 0.00000 -0.01256 108 2PX -0.01660 0.05097 -0.00342 0.00000 -0.00333 109 2PY 0.07614 0.05271 -0.04444 0.00000 -0.02170 110 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 111 3S -0.01798 -0.00232 0.00887 0.00000 -0.01439 112 3PX -0.01159 0.01880 0.00052 0.00000 -0.00129 113 3PY 0.03604 0.02326 -0.01317 0.00000 -0.00917 114 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 115 4XX -0.00188 -0.00022 0.00031 0.00000 0.00046 116 4YY 0.00314 0.00097 0.00003 0.00000 0.00030 117 4ZZ 0.00057 -0.00030 -0.00060 0.00000 0.00021 118 4XY 0.00290 0.00059 -0.00050 0.00000 -0.00016 119 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ -0.00041 0.00100 43 4XY 0.00047 0.00041 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00092 45 4YZ 0.00000 0.00000 0.00000 -0.00045 0.00145 46 8 B 1S 0.00086 -0.00038 -0.00253 0.00000 0.00000 47 2S -0.00108 0.00112 0.00610 0.00000 0.00000 48 2PX -0.00051 0.00158 0.01046 0.00000 0.00000 49 2PY 0.00265 0.00028 0.00905 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00145 -0.00926 51 3S -0.00203 0.00050 0.00343 0.00000 0.00000 52 3PX -0.00304 0.00075 0.00114 0.00000 0.00000 53 3PY 0.00277 -0.00091 0.00084 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00105 -0.00519 55 4XX -0.00017 0.00020 0.00014 0.00000 0.00000 56 4YY 0.00092 -0.00044 0.00018 0.00000 0.00000 57 4ZZ -0.00013 -0.00002 -0.00043 0.00000 0.00000 58 4XY 0.00109 -0.00022 0.00124 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00098 60 4YZ 0.00000 0.00000 0.00000 -0.00012 -0.00061 61 9 B 1S 0.00164 -0.00038 -0.00201 0.00000 0.00000 62 2S -0.00308 0.00112 0.00477 0.00000 0.00000 63 2PX -0.00691 0.00103 0.00710 0.00000 0.00000 64 2PY -0.00188 0.00123 0.00446 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00729 0.00588 66 3S -0.00174 0.00050 0.00362 0.00000 0.00000 67 3PX -0.00114 -0.00042 -0.00005 0.00000 0.00000 68 3PY 0.00140 0.00111 0.00418 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00397 0.00350 70 4XX -0.00101 -0.00044 -0.00054 0.00000 0.00000 71 4YY 0.00072 0.00020 0.00018 0.00000 0.00000 72 4ZZ 0.00020 -0.00002 -0.00021 0.00000 0.00000 73 4XY -0.00018 0.00021 0.00048 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00092 0.00043 75 4YZ 0.00000 0.00000 0.00000 -0.00043 0.00034 76 10 N 1S 0.00301 0.00298 0.00753 0.00000 0.00000 77 2S -0.00639 -0.00617 -0.01635 0.00000 0.00000 78 2PX -0.00247 -0.00955 -0.02636 0.00000 0.00000 79 2PY 0.01884 0.00482 0.00024 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.02277 0.01368 81 3S -0.00559 -0.00641 -0.01932 0.00000 0.00000 82 3PX -0.00001 -0.00432 -0.01179 0.00000 0.00000 83 3PY 0.00836 0.00223 0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.01702 0.01135 85 4XX -0.00047 -0.00008 0.00058 0.00000 0.00000 86 4YY 0.00107 0.00014 0.00008 0.00000 0.00000 87 4ZZ -0.00012 0.00019 0.00048 0.00000 0.00000 88 4XY -0.00042 0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00025 90 4YZ 0.00000 0.00000 0.00000 0.00014 0.00008 91 11 N 1S -0.00010 -0.00012 0.00019 0.00000 0.00000 92 2S 0.00036 0.00010 -0.00073 0.00000 0.00000 93 2PX -0.00145 0.00063 -0.00032 0.00000 0.00000 94 2PY 0.00144 0.00037 0.00133 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00012 -0.00007 96 3S -0.00054 0.00215 0.00028 0.00000 0.00000 97 3PX -0.00152 0.00073 -0.00104 0.00000 0.00000 98 3PY 0.00206 0.00042 0.00136 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00085 0.00049 100 4XX 0.00010 -0.00006 0.00027 0.00000 0.00000 101 4YY -0.00006 -0.00010 -0.00016 0.00000 0.00000 102 4ZZ 0.00002 -0.00004 -0.00007 0.00000 0.00000 103 4XY -0.00014 0.00004 0.00024 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 105 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00029 106 12 N 1S -0.01101 0.00298 -0.00182 0.00000 0.00000 107 2S 0.02415 -0.00617 0.00400 0.00000 0.00000 108 2PX -0.00126 -0.00060 -0.02386 0.00000 0.00000 109 2PY 0.02690 -0.01069 0.00269 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00046 -0.02656 111 3S 0.02599 -0.00641 0.00173 0.00000 0.00000 112 3PX -0.00082 -0.00023 -0.01121 0.00000 0.00000 113 3PY 0.01161 -0.00485 0.00028 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00131 -0.02042 115 4XX -0.00070 0.00028 -0.00027 0.00000 0.00000 116 4YY -0.00021 -0.00022 -0.00009 0.00000 0.00000 117 4ZZ -0.00057 0.00019 0.00018 0.00000 0.00000 118 4XY 0.00024 0.00002 0.00123 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00014 120 4YZ 0.00000 0.00000 0.00000 -0.00025 0.00007 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20678 48 2PX 0.00000 0.00000 0.29943 49 2PY 0.01165 -0.00159 0.00000 0.32145 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 51 3S -0.08816 0.10876 0.00000 -0.04656 0.00000 52 3PX 0.00000 0.00000 0.05966 0.00000 0.00000 53 3PY 0.03292 -0.05039 0.00000 0.04091 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02050 0.00548 0.00000 0.01898 0.00000 56 4YY -0.02061 0.00258 0.00000 -0.01511 0.00000 57 4ZZ -0.01325 -0.01271 0.00000 -0.00533 0.00000 58 4XY 0.00000 0.00000 0.03140 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 0.00817 61 9 B 1S -0.00307 0.00813 -0.01293 0.00971 0.00000 62 2S 0.00813 -0.01727 0.02906 -0.02112 0.00000 63 2PX 0.00194 -0.00377 0.00630 0.00427 0.00000 64 2PY -0.01606 0.03573 -0.05140 0.03351 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00243 0.01444 -0.02338 0.00000 67 3PX 0.00117 0.01358 -0.03793 0.01961 0.00000 68 3PY -0.00363 0.00118 -0.01954 0.01314 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00062 0.00236 -0.00385 0.00144 0.00000 71 4YY 0.00086 -0.00108 0.00051 0.00265 0.00000 72 4ZZ -0.00038 0.00112 -0.00158 0.00028 0.00000 73 4XY 0.00253 -0.00610 0.01046 -0.00905 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00145 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00926 76 10 N 1S -0.00266 0.00622 0.00000 0.00656 0.00000 77 2S 0.00632 -0.01020 0.00000 -0.01260 0.00000 78 2PX 0.00000 0.00000 -0.02290 0.00000 0.00000 79 2PY -0.00730 0.01150 0.00000 0.01610 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 81 3S 0.00986 -0.04041 0.00000 -0.04354 0.00000 82 3PX 0.00000 0.00000 -0.03753 0.00000 0.00000 83 3PY -0.00321 0.01257 0.00000 0.00863 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 85 4XX -0.00027 0.00219 0.00000 0.00251 0.00000 86 4YY 0.00074 -0.00013 0.00000 0.00033 0.00000 87 4ZZ 0.00018 0.00098 0.00000 0.00002 0.00000 88 4XY 0.00000 0.00000 0.00219 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00159 91 11 N 1S 0.01773 -0.02448 0.05243 -0.03442 0.00000 92 2S -0.03361 0.04707 -0.11291 0.07406 0.00000 93 2PX -0.07520 0.13195 -0.21760 0.14237 0.00000 94 2PY 0.04671 -0.08665 0.15693 -0.07295 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04312 0.04674 -0.10399 0.09006 0.00000 97 3PX -0.04509 0.06410 -0.08738 0.05411 0.00000 98 3PY 0.02033 -0.03680 0.05381 -0.03898 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 100 4XX -0.00017 0.00093 0.00552 0.00409 0.00000 101 4YY -0.00017 -0.00038 -0.00030 -0.00766 0.00000 102 4ZZ 0.00196 -0.00153 0.00147 -0.00157 0.00000 103 4XY 0.00257 -0.00512 0.00495 0.00135 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00255 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 106 12 N 1S 0.01773 -0.02448 -0.05243 -0.03442 0.00000 107 2S -0.03361 0.04707 0.11291 0.07406 0.00000 108 2PX 0.07520 -0.13195 -0.21760 -0.14237 0.00000 109 2PY 0.04671 -0.08665 -0.15693 -0.07295 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04312 0.04674 0.10399 0.09006 0.00000 112 3PX 0.04509 -0.06410 -0.08738 -0.05411 0.00000 113 3PY 0.02033 -0.03680 -0.05381 -0.03898 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 115 4XX -0.00017 0.00093 -0.00552 0.00409 0.00000 116 4YY -0.00017 -0.00038 0.00030 -0.00766 0.00000 117 4ZZ 0.00196 -0.00153 -0.00147 -0.00157 0.00000 118 4XY -0.00257 0.00512 0.00495 -0.00135 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00255 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 51 52 53 54 55 51 3S 0.07622 52 3PX 0.00000 0.01935 53 3PY -0.02965 0.00000 0.02424 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00158 0.00000 -0.00174 0.00000 0.00280 56 4YY 0.00563 0.00000 0.00045 0.00000 -0.00194 57 4ZZ -0.00488 0.00000 0.00226 0.00000 -0.00062 58 4XY 0.00000 0.00379 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 0.00444 0.00000 61 9 B 1S 0.00064 -0.00256 0.00283 0.00000 0.00238 62 2S 0.00243 0.00781 0.01118 0.00000 -0.00479 63 2PX -0.01303 0.00040 -0.00253 0.00000 -0.00021 64 2PY 0.02419 -0.04168 -0.02519 0.00000 0.00851 65 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 66 3S 0.01410 0.00079 0.00127 0.00000 -0.00365 67 3PX 0.00149 -0.00811 -0.00371 0.00000 0.00194 68 3PY 0.00005 -0.01025 -0.00006 0.00000 0.00163 69 3PZ 0.00000 0.00000 0.00000 0.00405 0.00000 70 4XX 0.00178 -0.00300 -0.00234 0.00000 0.00041 71 4YY -0.00203 0.00304 0.00277 0.00000 -0.00017 72 4ZZ 0.00050 -0.00075 -0.00091 0.00000 0.00020 73 4XY -0.00343 0.00114 -0.00084 0.00000 -0.00014 74 4XZ 0.00000 0.00000 0.00000 -0.00105 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00519 0.00000 76 10 N 1S 0.00056 0.00000 0.00155 0.00000 -0.00020 77 2S -0.00029 0.00000 -0.00419 0.00000 0.00073 78 2PX 0.00000 0.01970 0.00000 0.00000 0.00000 79 2PY 0.01083 0.00000 0.01532 0.00000 0.00073 80 2PZ 0.00000 0.00000 0.00000 -0.04493 0.00000 81 3S -0.01693 0.00000 -0.00233 0.00000 -0.00068 82 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 83 3PY 0.00788 0.00000 0.00584 0.00000 0.00018 84 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 85 4XX 0.00161 0.00000 -0.00051 0.00000 0.00020 86 4YY -0.00058 0.00000 0.00126 0.00000 -0.00021 87 4ZZ 0.00020 0.00000 -0.00049 0.00000 0.00006 88 4XY 0.00000 0.00116 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00083 0.00000 91 11 N 1S 0.00421 -0.00227 0.00129 0.00000 -0.00543 92 2S -0.01331 0.00536 -0.00151 0.00000 0.01197 93 2PX 0.07424 -0.04193 0.00093 0.00000 0.00297 94 2PY -0.02370 0.05706 0.04846 0.00000 -0.02033 95 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 96 3S -0.01798 0.00885 -0.00242 0.00000 0.01460 97 3PX 0.03701 -0.01547 -0.00347 0.00000 0.00163 98 3PY -0.00799 0.01927 0.02110 0.00000 -0.00957 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX -0.00029 0.00030 -0.00044 0.00000 0.00052 101 4YY 0.00155 -0.00038 -0.00038 0.00000 -0.00075 102 4ZZ 0.00057 -0.00037 0.00056 0.00000 -0.00051 103 4XY -0.00396 0.00078 0.00057 0.00000 0.00029 104 4XZ 0.00000 0.00000 0.00000 0.00139 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 106 12 N 1S 0.00421 0.00227 0.00129 0.00000 -0.00543 107 2S -0.01331 -0.00536 -0.00151 0.00000 0.01197 108 2PX -0.07424 -0.04193 -0.00093 0.00000 -0.00297 109 2PY -0.02370 -0.05706 0.04846 0.00000 -0.02033 110 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 111 3S -0.01798 -0.00885 -0.00242 0.00000 0.01460 112 3PX -0.03701 -0.01547 0.00347 0.00000 -0.00163 113 3PY -0.00799 -0.01927 0.02110 0.00000 -0.00957 114 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 115 4XX -0.00029 -0.00030 -0.00044 0.00000 0.00052 116 4YY 0.00155 0.00038 -0.00038 0.00000 -0.00075 117 4ZZ 0.00057 0.00037 0.00056 0.00000 -0.00051 118 4XY 0.00396 0.00078 -0.00057 0.00000 -0.00029 119 4XZ 0.00000 0.00000 0.00000 -0.00139 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00069 0.00000 56 57 58 59 60 56 4YY 0.00281 57 4ZZ 0.00020 0.00100 58 4XY 0.00000 0.00000 0.00440 59 4XZ 0.00000 0.00000 0.00000 0.00171 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 61 9 B 1S -0.00215 -0.00038 0.00052 0.00000 0.00000 62 2S 0.00607 0.00112 -0.00133 0.00000 0.00000 63 2PX 0.00208 -0.00054 -0.00292 0.00000 0.00000 64 2PY -0.01346 -0.00151 0.00521 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00874 0.00337 66 3S 0.00340 0.00050 0.00019 0.00000 0.00000 67 3PX -0.00154 -0.00117 -0.00380 0.00000 0.00000 68 3PY -0.00181 -0.00019 -0.00064 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00502 0.00169 70 4XX -0.00072 -0.00011 0.00039 0.00000 0.00000 71 4YY 0.00092 -0.00013 -0.00109 0.00000 0.00000 72 4ZZ -0.00044 -0.00002 0.00022 0.00000 0.00000 73 4XY -0.00018 0.00043 0.00124 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00012 75 4YZ 0.00000 0.00000 0.00000 0.00098 -0.00061 76 10 N 1S 0.00019 -0.00012 0.00000 0.00000 0.00000 77 2S -0.00074 0.00010 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00263 0.00000 0.00000 79 2PY -0.00005 -0.00073 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 81 3S -0.00012 0.00215 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00339 0.00000 0.00000 83 3PY 0.00063 -0.00084 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00099 85 4XX -0.00027 -0.00012 0.00000 0.00000 0.00000 86 4YY 0.00048 -0.00005 0.00000 0.00000 0.00000 87 4ZZ -0.00009 -0.00004 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00020 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00016 91 11 N 1S 0.00029 0.00298 0.00935 0.00000 0.00000 92 2S -0.00039 -0.00617 -0.02036 0.00000 0.00000 93 2PX 0.00383 -0.00896 -0.02765 0.00000 0.00000 94 2PY 0.02170 0.00586 0.00339 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.02323 0.01288 96 3S -0.00300 -0.00641 -0.02105 0.00000 0.00000 97 3PX 0.00153 -0.00409 -0.01180 0.00000 0.00000 98 3PY 0.01018 0.00263 0.00061 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.01834 0.00907 100 4XX -0.00058 -0.00011 0.00101 0.00000 0.00000 101 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 102 4ZZ 0.00015 0.00019 0.00030 0.00000 0.00000 103 4XY -0.00050 0.00024 0.00061 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00011 0.00020 105 4YZ 0.00000 0.00000 0.00000 -0.00019 -0.00002 106 12 N 1S 0.00029 0.00298 -0.00935 0.00000 0.00000 107 2S -0.00039 -0.00617 0.02036 0.00000 0.00000 108 2PX -0.00383 0.00896 -0.02765 0.00000 0.00000 109 2PY 0.02170 0.00586 -0.00339 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.02323 0.01288 111 3S -0.00300 -0.00641 0.02105 0.00000 0.00000 112 3PX -0.00153 0.00409 -0.01180 0.00000 0.00000 113 3PY 0.01018 0.00263 -0.00061 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.01834 0.00907 115 4XX -0.00058 -0.00011 -0.00101 0.00000 0.00000 116 4YY 0.00065 0.00017 0.00000 0.00000 0.00000 117 4ZZ 0.00015 0.00019 -0.00030 0.00000 0.00000 118 4XY 0.00050 -0.00024 0.00061 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00020 120 4YZ 0.00000 0.00000 0.00000 0.00019 -0.00002 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.01024 0.20678 63 2PX 0.01009 -0.00138 0.31595 64 2PY -0.00583 0.00079 -0.00954 0.30493 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 66 3S -0.08816 0.10876 -0.04033 0.02328 0.00000 67 3PX 0.02851 -0.04364 0.04560 0.00812 0.00000 68 3PY -0.01646 0.02520 0.00812 0.05498 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 70 4XX -0.02058 0.00330 0.00607 0.02369 0.00000 71 4YY -0.02053 0.00476 -0.00272 -0.02563 0.00000 72 4ZZ -0.01325 -0.01271 -0.00462 0.00267 0.00000 73 4XY 0.00005 0.00145 0.02261 0.00508 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 10 N 1S 0.01773 -0.02448 -0.05602 -0.02820 0.00000 77 2S -0.03361 0.04707 0.12060 0.06075 0.00000 78 2PX 0.07805 -0.14102 -0.23871 -0.14474 0.00000 79 2PY 0.04177 -0.07094 -0.13018 -0.05183 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 81 3S -0.04312 0.04674 0.12998 0.04503 0.00000 82 3PX 0.04014 -0.06392 -0.09781 -0.04779 0.00000 83 3PY 0.02888 -0.03711 -0.04809 -0.02855 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 85 4XX -0.00210 0.00379 -0.00369 0.00509 0.00000 86 4YY 0.00176 -0.00323 -0.00201 -0.00782 0.00000 87 4ZZ 0.00196 -0.00153 -0.00210 -0.00048 0.00000 88 4XY -0.00129 0.00321 0.00429 -0.00298 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00225 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00164 91 11 N 1S 0.01773 -0.02448 -0.00359 0.06262 0.00000 92 2S -0.03361 0.04707 0.00769 -0.13481 0.00000 93 2PX 0.00285 -0.00907 0.02049 0.01947 0.00000 94 2PY -0.08848 0.15760 0.00491 -0.31104 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04312 0.04674 0.02600 -0.13508 0.00000 97 3PX -0.00494 0.00018 -0.00435 0.00588 0.00000 98 3PY -0.04921 0.07391 0.00617 -0.12201 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12034 100 4XX 0.00176 -0.00389 -0.00078 0.00607 0.00000 101 4YY -0.00210 0.00444 0.00030 0.00023 0.00000 102 4ZZ 0.00196 -0.00153 -0.00063 0.00206 0.00000 103 4XY 0.00128 -0.00190 0.00837 0.00139 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 106 12 N 1S -0.00266 0.00622 0.00568 -0.00328 0.00000 107 2S 0.00632 -0.01020 -0.01092 0.00630 0.00000 108 2PX -0.00632 0.00996 0.00635 -0.01689 0.00000 109 2PY 0.00365 -0.00575 -0.01689 -0.01315 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07075 111 3S 0.00986 -0.04041 -0.03771 0.02177 0.00000 112 3PX -0.00278 0.01088 -0.00291 -0.01999 0.00000 113 3PY 0.00161 -0.00628 -0.01999 -0.02599 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06694 115 4XX 0.00049 0.00045 0.00158 0.00098 0.00000 116 4YY -0.00001 0.00161 0.00088 -0.00240 0.00000 117 4ZZ 0.00018 0.00098 0.00002 -0.00001 0.00000 118 4XY -0.00050 0.00116 0.00149 0.00040 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00138 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 66 67 68 69 70 66 3S 0.07622 67 3PX -0.02567 0.02302 68 3PY 0.01482 -0.00212 0.02057 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00383 0.00134 0.00251 0.00000 0.00350 71 4YY 0.00022 -0.00246 -0.00187 0.00000 -0.00263 72 4ZZ -0.00488 0.00195 -0.00113 0.00000 0.00000 73 4XY -0.00361 0.00000 0.00219 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 10 N 1S 0.00421 0.00225 0.00132 0.00000 -0.00815 77 2S -0.01331 -0.00399 -0.00389 0.00000 0.01797 78 2PX -0.05764 0.00076 -0.08170 0.00000 -0.00468 79 2PY -0.05244 -0.02557 0.00578 0.00000 -0.02542 80 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 81 3S -0.01798 -0.00652 -0.00645 0.00000 0.01719 82 3PX -0.02542 0.00512 -0.03115 0.00000 -0.00106 83 3PY -0.02806 -0.00842 0.00051 0.00000 -0.01140 84 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 85 4XX 0.00406 -0.00032 0.00110 0.00000 0.00054 86 4YY -0.00280 -0.00036 -0.00062 0.00000 -0.00129 87 4ZZ 0.00057 0.00067 0.00004 0.00000 -0.00024 88 4XY 0.00106 -0.00025 0.00021 0.00000 -0.00030 89 4XZ 0.00000 0.00000 0.00000 -0.00129 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00086 0.00000 91 11 N 1S 0.00421 -0.00001 -0.00261 0.00000 0.00587 92 2S -0.01331 0.00137 0.00540 0.00000 -0.01256 93 2PX 0.01660 0.05097 0.00342 0.00000 0.00333 94 2PY 0.07614 -0.05271 -0.04444 0.00000 -0.02170 95 2PZ 0.00000 0.00000 0.00000 0.09129 0.00000 96 3S -0.01798 0.00232 0.00887 0.00000 -0.01439 97 3PX 0.01159 0.01880 -0.00052 0.00000 0.00129 98 3PY 0.03604 -0.02326 -0.01317 0.00000 -0.00917 99 3PZ 0.00000 0.00000 0.00000 0.06623 0.00000 100 4XX -0.00188 0.00022 0.00031 0.00000 0.00046 101 4YY 0.00314 -0.00097 0.00003 0.00000 0.00030 102 4ZZ 0.00057 0.00030 -0.00060 0.00000 0.00021 103 4XY -0.00290 0.00059 0.00050 0.00000 0.00016 104 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00155 0.00000 106 12 N 1S 0.00056 0.00134 -0.00078 0.00000 0.00009 107 2S -0.00029 -0.00363 0.00209 0.00000 -0.00037 108 2PX 0.00938 0.01642 0.00189 0.00000 -0.00086 109 2PY -0.00542 0.00189 0.01860 0.00000 -0.00178 110 2PZ 0.00000 0.00000 0.00000 -0.04493 0.00000 111 3S -0.01693 -0.00202 0.00117 0.00000 -0.00026 112 3PX 0.00683 0.00447 -0.00237 0.00000 -0.00083 113 3PY -0.00394 -0.00237 0.00173 0.00000 -0.00246 114 3PZ 0.00000 0.00000 0.00000 -0.04129 0.00000 115 4XX -0.00004 0.00114 0.00034 0.00000 0.00008 116 4YY 0.00106 -0.00049 -0.00072 0.00000 0.00007 117 4ZZ 0.00020 -0.00042 0.00024 0.00000 -0.00005 118 4XY 0.00110 -0.00048 0.00095 0.00000 -0.00030 119 4XZ 0.00000 0.00000 0.00000 -0.00072 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00042 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 0.00092 75 4YZ 0.00000 0.00000 0.00000 0.00045 0.00145 76 10 N 1S 0.00301 0.00298 -0.00753 0.00000 0.00000 77 2S -0.00639 -0.00617 0.01635 0.00000 0.00000 78 2PX 0.00247 0.00955 -0.02636 0.00000 0.00000 79 2PY 0.01884 0.00482 -0.00024 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.02277 0.01368 81 3S -0.00559 -0.00641 0.01932 0.00000 0.00000 82 3PX 0.00001 0.00432 -0.01179 0.00000 0.00000 83 3PY 0.00836 0.00223 -0.00006 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.01702 0.01135 85 4XX -0.00047 -0.00008 -0.00058 0.00000 0.00000 86 4YY 0.00107 0.00014 -0.00008 0.00000 0.00000 87 4ZZ -0.00012 0.00019 -0.00048 0.00000 0.00000 88 4XY 0.00042 -0.00026 0.00032 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00025 90 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00008 91 11 N 1S -0.01101 0.00298 0.00182 0.00000 0.00000 92 2S 0.02415 -0.00617 -0.00400 0.00000 0.00000 93 2PX 0.00126 0.00060 -0.02386 0.00000 0.00000 94 2PY 0.02690 -0.01069 -0.00269 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00046 -0.02656 96 3S 0.02599 -0.00641 -0.00173 0.00000 0.00000 97 3PX 0.00082 0.00023 -0.01121 0.00000 0.00000 98 3PY 0.01161 -0.00485 -0.00028 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00131 -0.02042 100 4XX -0.00070 0.00028 0.00027 0.00000 0.00000 101 4YY -0.00021 -0.00022 0.00009 0.00000 0.00000 102 4ZZ -0.00057 0.00019 -0.00018 0.00000 0.00000 103 4XY -0.00024 -0.00002 0.00123 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00014 105 4YZ 0.00000 0.00000 0.00000 0.00025 0.00007 106 12 N 1S -0.00010 -0.00012 -0.00019 0.00000 0.00000 107 2S 0.00036 0.00010 0.00073 0.00000 0.00000 108 2PX 0.00145 -0.00063 -0.00032 0.00000 0.00000 109 2PY 0.00144 0.00037 -0.00133 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00012 -0.00007 111 3S -0.00054 0.00215 -0.00028 0.00000 0.00000 112 3PX 0.00152 -0.00073 -0.00104 0.00000 0.00000 113 3PY 0.00206 0.00042 -0.00136 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00085 0.00049 115 4XX 0.00010 -0.00006 -0.00027 0.00000 0.00000 116 4YY -0.00006 -0.00010 0.00016 0.00000 0.00000 117 4ZZ 0.00002 -0.00004 0.00007 0.00000 0.00000 118 4XY 0.00014 -0.00004 0.00024 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00026 120 4YZ 0.00000 0.00000 0.00000 0.00026 0.00029 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.11558 0.38289 78 2PX 0.00000 0.00000 0.55383 79 2PY 0.01077 -0.02366 0.00000 0.49045 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.18120 0.39143 0.00000 -0.02615 0.00000 82 3PX 0.00000 0.00000 0.22755 0.00000 0.00000 83 3PY 0.00450 -0.01043 0.00000 0.21448 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43242 85 4XX -0.01528 -0.00461 0.00000 -0.00845 0.00000 86 4YY -0.01435 -0.00541 0.00000 0.01525 0.00000 87 4ZZ -0.01098 -0.01247 0.00000 -0.00495 0.00000 88 4XY 0.00000 0.00000 -0.00611 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00292 91 11 N 1S -0.00317 0.00720 -0.00516 -0.01266 0.00000 92 2S 0.00720 -0.01574 0.01637 0.02810 0.00000 93 2PX 0.00838 -0.01615 0.01752 0.01586 0.00000 94 2PY 0.01080 -0.02823 0.01915 0.03773 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 96 3S 0.00589 -0.01320 -0.01924 0.05891 0.00000 97 3PX 0.00433 -0.00872 0.01939 0.00887 0.00000 98 3PY 0.00397 -0.01134 -0.01936 0.02990 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 100 4XX -0.00031 0.00065 0.00079 -0.00099 0.00000 101 4YY -0.00121 0.00220 -0.00202 -0.00375 0.00000 102 4ZZ 0.00012 -0.00015 0.00130 0.00038 0.00000 103 4XY -0.00175 0.00360 -0.00702 -0.00305 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00059 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00657 106 12 N 1S -0.00317 0.00720 0.00516 -0.01266 0.00000 107 2S 0.00720 -0.01574 -0.01637 0.02810 0.00000 108 2PX -0.00838 0.01615 0.01752 -0.01586 0.00000 109 2PY 0.01080 -0.02823 -0.01915 0.03773 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 111 3S 0.00589 -0.01320 0.01924 0.05891 0.00000 112 3PX -0.00433 0.00872 0.01939 -0.00887 0.00000 113 3PY 0.00397 -0.01134 0.01936 0.02990 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00031 0.00065 -0.00079 -0.00099 0.00000 116 4YY -0.00121 0.00220 0.00202 -0.00375 0.00000 117 4ZZ 0.00012 -0.00015 -0.00130 0.00038 0.00000 118 4XY 0.00175 -0.00360 -0.00702 0.00305 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00657 81 82 83 84 85 81 3S 0.41248 82 3PX 0.00000 0.09709 83 3PY -0.01224 0.00000 0.09536 84 3PZ 0.00000 0.00000 0.00000 0.32854 85 4XX -0.00542 0.00000 -0.00420 0.00000 0.00075 86 4YY -0.00450 0.00000 0.00710 0.00000 -0.00033 87 4ZZ -0.01232 0.00000 -0.00211 0.00000 0.00036 88 4XY 0.00000 -0.00295 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00195 0.00000 91 11 N 1S 0.00589 -0.00128 -0.00574 0.00000 0.00033 92 2S -0.01320 0.00546 0.01322 0.00000 -0.00089 93 2PX -0.06064 0.03182 0.01604 0.00000 0.00264 94 2PY -0.01280 -0.01219 0.01747 0.00000 -0.00304 95 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 96 3S -0.01045 -0.01043 0.02660 0.00000 -0.00156 97 3PX -0.02825 0.01765 0.00757 0.00000 0.00132 98 3PY -0.00427 -0.01494 0.01339 0.00000 -0.00155 99 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 100 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 101 4YY 0.00268 -0.00071 -0.00172 0.00000 0.00004 102 4ZZ -0.00045 0.00080 0.00019 0.00000 0.00002 103 4XY 0.00482 -0.00338 -0.00138 0.00000 -0.00016 104 4XZ 0.00000 0.00000 0.00000 -0.00078 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 106 12 N 1S 0.00589 0.00128 -0.00574 0.00000 0.00033 107 2S -0.01320 -0.00546 0.01322 0.00000 -0.00089 108 2PX 0.06064 0.03182 -0.01604 0.00000 -0.00264 109 2PY -0.01280 0.01219 0.01747 0.00000 -0.00304 110 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 111 3S -0.01045 0.01043 0.02660 0.00000 -0.00156 112 3PX 0.02825 0.01765 -0.00757 0.00000 -0.00132 113 3PY -0.00427 0.01494 0.01339 0.00000 -0.00155 114 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 115 4XX 0.00019 0.00000 -0.00045 0.00000 0.00007 116 4YY 0.00268 0.00071 -0.00172 0.00000 0.00004 117 4ZZ -0.00045 -0.00080 0.00019 0.00000 0.00002 118 4XY -0.00482 -0.00338 0.00138 0.00000 0.00016 119 4XZ 0.00000 0.00000 0.00000 0.00078 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00501 0.00000 86 87 88 89 90 86 4YY 0.00093 87 4ZZ 0.00010 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 91 11 N 1S -0.00185 0.00012 -0.00132 0.00000 0.00000 92 2S 0.00374 -0.00015 0.00257 0.00000 0.00000 93 2PX 0.00085 0.00033 0.00006 0.00000 0.00000 94 2PY 0.00647 -0.00132 0.00571 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00599 -0.00278 96 3S 0.00443 -0.00045 0.00366 0.00000 0.00000 97 3PX 0.00020 0.00023 0.00012 0.00000 0.00000 98 3PY 0.00325 -0.00079 0.00243 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00472 -0.00183 100 4XX -0.00014 0.00002 -0.00014 0.00000 0.00000 101 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 102 4ZZ -0.00004 0.00000 -0.00007 0.00000 0.00000 103 4XY -0.00009 -0.00006 0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00004 105 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 106 12 N 1S -0.00185 0.00012 0.00132 0.00000 0.00000 107 2S 0.00374 -0.00015 -0.00257 0.00000 0.00000 108 2PX -0.00085 -0.00033 0.00006 0.00000 0.00000 109 2PY 0.00647 -0.00132 -0.00571 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00599 -0.00278 111 3S 0.00443 -0.00045 -0.00366 0.00000 0.00000 112 3PX -0.00020 -0.00023 0.00012 0.00000 0.00000 113 3PY 0.00325 -0.00079 -0.00243 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00472 -0.00183 115 4XX -0.00014 0.00002 0.00014 0.00000 0.00000 116 4YY -0.00012 -0.00005 0.00000 0.00000 0.00000 117 4ZZ -0.00004 0.00000 0.00007 0.00000 0.00000 118 4XY 0.00009 0.00006 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00003 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00003 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.11558 0.38289 93 2PX -0.00933 0.02049 0.50630 94 2PY -0.00539 0.01183 -0.02744 0.53798 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.18120 0.39143 0.02264 0.01307 0.00000 97 3PX -0.00389 0.00904 0.21775 -0.00566 0.00000 98 3PY -0.00225 0.00522 -0.00566 0.22429 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43242 100 4XX -0.01458 -0.00521 -0.00579 -0.00863 0.00000 101 4YY -0.01505 -0.00481 -0.00010 0.00523 0.00000 102 4ZZ -0.01098 -0.01247 0.00429 0.00247 0.00000 103 4XY 0.00046 -0.00040 -0.01179 -0.00328 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00253 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 106 12 N 1S -0.00317 0.00720 0.01354 0.00186 0.00000 107 2S 0.00720 -0.01574 -0.03252 0.00013 0.00000 108 2PX -0.01354 0.03252 0.04784 -0.00164 0.00000 109 2PY 0.00186 0.00013 0.00164 0.00742 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 111 3S 0.00589 -0.01320 -0.04140 -0.04612 0.00000 112 3PX -0.00561 0.01418 0.02273 0.02129 0.00000 113 3PY 0.00176 -0.00188 -0.00694 0.02656 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00230 0.00451 0.00793 -0.00303 0.00000 116 4YY 0.00078 -0.00166 -0.00321 0.00433 0.00000 117 4ZZ 0.00012 -0.00015 -0.00098 0.00094 0.00000 118 4XY 0.00043 -0.00103 -0.00118 0.00175 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00540 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00380 96 97 98 99 100 96 3S 0.41248 97 3PX 0.01060 0.09579 98 3PY 0.00612 -0.00075 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32854 100 4XX -0.00473 -0.00260 -0.00405 0.00000 0.00058 101 4YY -0.00519 0.00009 0.00260 0.00000 -0.00003 102 4ZZ -0.01232 0.00182 0.00105 0.00000 0.00016 103 4XY 0.00046 -0.00563 -0.00155 0.00000 0.00024 104 4XZ 0.00000 0.00000 0.00000 0.00169 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 106 12 N 1S 0.00589 0.00561 0.00176 0.00000 -0.00230 107 2S -0.01320 -0.01418 -0.00188 0.00000 0.00451 108 2PX 0.04140 0.02273 0.00694 0.00000 -0.00793 109 2PY -0.04612 -0.02129 0.02656 0.00000 -0.00303 110 2PZ 0.00000 0.00000 0.00000 -0.06532 0.00000 111 3S -0.01045 -0.01782 -0.02233 0.00000 0.00567 112 3PX 0.01782 0.01126 0.01126 0.00000 -0.00364 113 3PY -0.02233 -0.01126 0.01978 0.00000 -0.00144 114 3PZ 0.00000 0.00000 0.00000 -0.06432 0.00000 115 4XX 0.00567 0.00364 -0.00144 0.00000 -0.00014 116 4YY -0.00280 -0.00141 0.00191 0.00000 -0.00013 117 4ZZ -0.00045 -0.00057 0.00060 0.00000 -0.00008 118 4XY -0.00116 -0.00072 0.00113 0.00000 0.00008 119 4XZ 0.00000 0.00000 0.00000 -0.00395 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00318 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00030 0.00060 103 4XY -0.00015 -0.00013 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00010 106 12 N 1S 0.00078 0.00012 -0.00043 0.00000 0.00000 107 2S -0.00166 -0.00015 0.00103 0.00000 0.00000 108 2PX 0.00321 0.00098 -0.00118 0.00000 0.00000 109 2PY 0.00433 0.00094 -0.00175 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00540 -0.00380 111 3S -0.00280 -0.00045 0.00116 0.00000 0.00000 112 3PX 0.00141 0.00057 -0.00072 0.00000 0.00000 113 3PY 0.00191 0.00060 -0.00113 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00395 -0.00318 115 4XX -0.00013 -0.00008 -0.00008 0.00000 0.00000 116 4YY 0.00025 0.00005 -0.00004 0.00000 0.00000 117 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00000 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.11558 0.38289 108 2PX 0.00933 -0.02049 0.50630 109 2PY -0.00539 0.01183 0.02744 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.18120 0.39143 -0.02264 0.01307 0.00000 112 3PX 0.00389 -0.00904 0.21775 0.00566 0.00000 113 3PY -0.00225 0.00522 0.00566 0.22429 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.43242 115 4XX -0.01458 -0.00521 0.00579 -0.00863 0.00000 116 4YY -0.01505 -0.00481 0.00010 0.00523 0.00000 117 4ZZ -0.01098 -0.01247 -0.00429 0.00247 0.00000 118 4XY -0.00046 0.00040 -0.01179 0.00328 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00253 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 111 112 113 114 115 111 3S 0.41248 112 3PX -0.01060 0.09579 113 3PY 0.00612 0.00075 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32854 115 4XX -0.00473 0.00260 -0.00405 0.00000 0.00058 116 4YY -0.00519 -0.00009 0.00260 0.00000 -0.00003 117 4ZZ -0.01232 -0.00182 0.00105 0.00000 0.00016 118 4XY -0.00046 -0.00563 0.00155 0.00000 -0.00024 119 4XZ 0.00000 0.00000 0.00000 -0.00169 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00097 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00030 0.00060 118 4XY 0.00015 0.00013 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00003 0.00010 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21648 2 2S 0.07939 0.07785 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 -0.00001 -0.00023 0.00000 0.00000 0.00000 7 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00001 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 27 2S -0.00090 -0.00221 -0.00008 -0.00001 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 33 2PX -0.00096 -0.00464 0.00010 0.00004 0.00000 34 2PY -0.00095 -0.00484 0.00017 0.00008 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 0.00007 -0.00009 0.00000 37 3PX -0.00252 -0.00326 0.00000 -0.00007 0.00000 38 3PY 0.00008 0.00016 0.00023 0.00001 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX -0.00017 -0.00125 0.00000 0.00000 0.00000 41 4YY 0.00027 0.00126 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00016 0.00002 0.00002 0.00002 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 8 B 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 0.00002 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00009 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00009 0.00061 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 9 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 -0.00017 -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 10 N 1S -0.00193 -0.00033 0.00000 -0.00045 0.00000 77 2S 0.02939 0.00213 0.00000 0.00537 0.00000 78 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 79 2PY 0.09616 0.03744 0.00000 0.00449 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04686 0.00343 0.00000 0.00357 0.00000 82 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 83 3PY 0.07120 0.04548 0.00000 0.00036 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 85 4XX -0.00102 -0.00146 0.00000 -0.00005 0.00000 86 4YY 0.00430 0.00292 0.00000 0.00006 0.00000 87 4ZZ -0.00103 -0.00096 0.00000 -0.00010 0.00000 88 4XY 0.00000 0.00000 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 98 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00015 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 113 3PY 0.00010 0.00122 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2 H 1S 0.21121 7 2S 0.14970 0.26853 8 3PX 0.00000 0.00000 0.00030 9 3PY 0.00000 0.00000 0.00000 0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 11 3 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 12 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00001 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX 0.00008 0.00053 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 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 0.00001 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 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00048 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 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 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 9 B 1S -0.00206 -0.00446 -0.00011 -0.00004 0.00000 62 2S 0.02888 0.03311 0.00116 0.00039 0.00000 63 2PX 0.06704 0.07218 0.00104 0.00088 0.00000 64 2PY 0.02235 0.02406 0.00088 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05214 0.00043 0.00014 0.00000 67 3PX 0.01678 0.01674 -0.00004 0.00011 0.00000 68 3PY 0.00559 0.00558 0.00011 -0.00005 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 70 4XX 0.00322 0.00490 0.00007 -0.00002 0.00000 71 4YY -0.00096 -0.00331 -0.00003 -0.00001 0.00000 72 4ZZ -0.00022 0.00021 -0.00002 -0.00001 0.00000 73 4XY 0.00384 0.00181 0.00005 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 78 2PX -0.00013 -0.00702 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 82 3PX -0.00213 -0.01753 0.00009 0.00000 0.00000 83 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00024 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 93 2PX -0.00003 -0.00198 0.00000 0.00000 0.00000 94 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 97 3PX -0.00098 -0.00603 0.00000 0.00000 0.00000 98 3PY -0.00110 -0.01132 0.00001 0.00007 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 101 4YY 0.00001 0.00012 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00006 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.21648 12 2S 0.07939 0.07785 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 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 17 2S -0.00090 -0.00221 -0.00005 -0.00003 0.00000 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00002 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 0.00001 0.00009 0.00000 0.00000 0.00000 37 3PX 0.00006 0.00046 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00015 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 0.00000 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 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 48 2PX -0.00182 -0.00906 0.00035 0.00004 0.00000 49 2PY -0.00009 -0.00043 0.00001 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00004 0.00002 0.00000 52 3PX -0.00201 -0.00255 0.00011 0.00004 0.00000 53 3PY -0.00043 -0.00055 -0.00003 0.00004 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00036 0.00072 0.00004 0.00000 0.00000 56 4YY -0.00003 -0.00052 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY -0.00005 -0.00017 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 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 -0.00896 -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 -0.00426 -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 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00005 0.00061 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00072 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.00193 -0.00033 -0.00034 -0.00011 0.00000 92 2S 0.02939 0.00213 0.00403 0.00134 0.00000 93 2PX 0.07212 0.02808 0.00110 0.00293 0.00000 94 2PY 0.02404 0.00936 0.00293 0.00018 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04686 0.00343 0.00268 0.00089 0.00000 97 3PX 0.05340 0.03411 -0.00001 0.00071 0.00000 98 3PY 0.01780 0.01137 0.00071 0.00066 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 100 4XX 0.00190 0.00168 0.00001 -0.00003 0.00000 101 4YY -0.00076 -0.00051 -0.00007 0.00000 0.00000 102 4ZZ -0.00103 -0.00096 -0.00007 -0.00002 0.00000 103 4XY 0.00213 0.00029 0.00005 -0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00004 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00004 0.00057 0.00000 0.00000 0.00000 112 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 113 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.21121 17 2S 0.14970 0.26853 18 3PX 0.00000 0.00000 0.00002 19 3PY 0.00000 0.00000 0.00000 0.00039 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 5 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 22 2S -0.00023 -0.00221 -0.00001 0.00000 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00017 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00008 0.00096 0.00000 0.00000 0.00000 37 3PX -0.00005 -0.00056 0.00000 0.00000 0.00000 38 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 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 8 B 1S -0.00206 -0.00446 0.00000 -0.00014 0.00000 47 2S 0.02888 0.03311 0.00000 0.00154 0.00000 48 2PX 0.00000 0.00000 0.00035 0.00000 0.00000 49 2PY 0.08939 0.09624 0.00000 0.00244 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05214 0.00000 0.00057 0.00000 52 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 53 3PY 0.02237 0.02233 0.00000 0.00007 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX -0.00114 -0.00652 0.00000 -0.00002 0.00000 56 4YY 0.00723 0.00991 0.00000 0.00016 0.00000 57 4ZZ -0.00022 0.00021 0.00000 -0.00002 0.00000 58 4XY 0.00000 0.00000 -0.00008 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 -0.00004 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00069 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX -0.00005 -0.00056 0.00000 0.00000 0.00000 68 3PY 0.00016 0.00145 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00006 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 93 2PX -0.00003 -0.00148 0.00000 0.00000 0.00000 94 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 97 3PX -0.00001 -0.00247 0.00001 0.00002 0.00000 98 3PY -0.00207 -0.01488 0.00001 0.00003 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 100 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 101 4YY 0.00003 0.00062 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 108 2PX -0.00003 -0.00148 0.00000 0.00000 0.00000 109 2PY -0.00010 -0.00551 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 112 3PX -0.00001 -0.00247 0.00001 0.00002 0.00000 113 3PY -0.00207 -0.01488 0.00001 0.00003 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX -0.00001 -0.00030 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00062 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00002 0.00016 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.21648 22 2S 0.07939 0.07785 23 3PX 0.00000 0.00000 0.00093 24 3PY 0.00000 0.00000 0.00000 0.00068 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 26 6 H 1S -0.00001 -0.00023 0.00000 0.00000 0.00000 27 2S -0.00090 -0.00221 0.00000 -0.00008 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 32 2S -0.00062 -0.00353 -0.00002 0.00009 0.00000 33 2PX -0.00009 -0.00053 0.00000 0.00004 0.00000 34 2PY -0.00183 -0.00896 -0.00005 0.00039 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 36 3S -0.00403 -0.00644 -0.00006 0.00004 0.00000 37 3PX 0.00088 0.00116 0.00001 0.00015 0.00000 38 3PY -0.00332 -0.00426 -0.00008 0.00009 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 40 4XX 0.00001 0.00037 0.00000 -0.00001 0.00000 41 4YY -0.00004 -0.00090 0.00000 0.00003 0.00000 42 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 43 4XY 0.00029 0.00057 0.00000 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 0.00001 46 8 B 1S 0.00000 0.00028 0.00000 0.00000 0.00000 47 2S -0.00062 -0.00353 0.00006 0.00001 0.00000 48 2PX -0.00182 -0.00906 0.00035 0.00004 0.00000 49 2PY -0.00009 -0.00043 0.00001 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 51 3S -0.00403 -0.00644 -0.00004 0.00002 0.00000 52 3PX -0.00201 -0.00255 0.00011 0.00004 0.00000 53 3PY -0.00043 -0.00055 -0.00003 0.00004 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 55 4XX 0.00036 0.00072 0.00004 0.00000 0.00000 56 4YY -0.00003 -0.00052 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00011 0.00000 0.00000 0.00000 58 4XY -0.00005 -0.00017 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 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 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00004 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00010 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00057 0.00000 0.00000 0.00000 82 3PX 0.00005 0.00061 0.00000 0.00000 0.00000 83 3PY 0.00005 0.00072 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00004 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00004 0.00057 0.00000 0.00000 0.00000 97 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00193 -0.00033 -0.00034 -0.00011 0.00000 107 2S 0.02939 0.00213 0.00403 0.00134 0.00000 108 2PX 0.07212 0.02808 0.00110 0.00293 0.00000 109 2PY 0.02404 0.00936 0.00293 0.00018 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04686 0.00343 0.00268 0.00089 0.00000 112 3PX 0.05340 0.03411 -0.00001 0.00071 0.00000 113 3PY 0.01780 0.01137 0.00071 0.00066 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00334 115 4XX 0.00190 0.00168 0.00001 -0.00003 0.00000 116 4YY -0.00076 -0.00051 -0.00007 0.00000 0.00000 117 4ZZ -0.00103 -0.00096 -0.00007 -0.00002 0.00000 118 4XY 0.00213 0.00029 0.00005 -0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 27 28 29 30 26 6 H 1S 0.21121 27 2S 0.14970 0.26853 28 3PX 0.00000 0.00000 0.00030 29 3PY 0.00000 0.00000 0.00000 0.00012 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 7 B 1S -0.00206 -0.00446 -0.00011 -0.00004 0.00000 32 2S 0.02888 0.03311 0.00116 0.00039 0.00000 33 2PX 0.06704 0.07218 0.00104 0.00088 0.00000 34 2PY 0.02235 0.02406 0.00088 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03036 0.05214 0.00043 0.00014 0.00000 37 3PX 0.01678 0.01674 -0.00004 0.00011 0.00000 38 3PY 0.00559 0.00558 0.00011 -0.00005 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 40 4XX 0.00322 0.00490 0.00007 -0.00002 0.00000 41 4YY -0.00096 -0.00331 -0.00003 -0.00001 0.00000 42 4ZZ -0.00022 0.00021 -0.00002 -0.00001 0.00000 43 4XY 0.00384 0.00181 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00017 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00041 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00008 0.00096 0.00000 0.00000 0.00000 52 3PX 0.00014 0.00137 0.00000 0.00000 0.00000 53 3PY -0.00003 -0.00048 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 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 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 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00017 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00063 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 0.00096 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00053 0.00000 0.00000 0.00000 68 3PY 0.00003 0.00036 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 78 2PX -0.00013 -0.00702 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00123 -0.00864 0.00002 0.00000 0.00000 82 3PX -0.00213 -0.01753 0.00009 0.00000 0.00000 83 3PY 0.00005 0.00018 0.00000 -0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 85 4XX 0.00005 0.00073 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00024 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00006 0.00000 0.00000 0.00000 97 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00171 0.00000 0.00000 0.00000 108 2PX -0.00003 -0.00198 0.00000 0.00000 0.00000 109 2PY -0.00009 -0.00501 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00123 -0.00864 -0.00001 0.00003 0.00000 112 3PX -0.00098 -0.00603 0.00000 0.00000 0.00000 113 3PY -0.00110 -0.01132 0.00001 0.00007 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 115 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 116 4YY 0.00001 0.00012 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 118 4XY 0.00003 0.00029 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20678 33 2PX 0.00000 0.00000 0.31595 34 2PY 0.00000 0.00000 0.00000 0.30493 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 36 3S -0.01752 0.09220 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.02844 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03428 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 40 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00344 0.00000 0.00000 0.00000 42 4ZZ -0.00121 -0.00919 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 8 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 47 2S 0.00000 -0.00037 -0.00008 -0.00130 0.00000 48 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 49 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 51 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 52 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 53 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 55 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 56 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 58 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 61 9 B 1S 0.00000 0.00000 0.00002 0.00000 0.00000 62 2S 0.00000 -0.00037 -0.00138 0.00000 0.00000 63 2PX 0.00002 -0.00138 -0.00354 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00331 0.00000 0.00000 67 3PX 0.00015 0.00152 -0.00008 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00179 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00015 0.00083 0.00000 0.00000 71 4YY 0.00000 -0.00002 -0.00008 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 77 2S -0.00025 0.00832 0.03023 0.00829 0.00000 78 2PX -0.00124 0.02456 0.04517 0.02218 0.00000 79 2PY -0.00036 0.00673 0.01995 -0.00046 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 81 3S -0.00284 0.01759 0.04193 0.00791 0.00000 82 3PX -0.00541 0.03208 0.01652 0.01207 0.00000 83 3PY -0.00212 0.01014 0.01214 -0.00450 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 85 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 86 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 87 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 88 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 93 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 94 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 96 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 97 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 98 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 107 2S -0.00025 0.00832 0.00006 0.03847 0.00000 108 2PX 0.00000 0.00005 0.00188 0.00018 0.00000 109 2PY -0.00160 0.03124 0.00004 0.08473 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 111 3S -0.00284 0.01759 0.00024 0.04960 0.00000 112 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 113 3PY -0.00755 0.04222 0.00009 0.03734 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 115 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 116 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 117 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 118 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 36 37 38 39 40 36 3S 0.07622 37 3PX 0.00000 0.02302 38 3PY 0.00000 0.00000 0.02057 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 41 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 42 4ZZ -0.00307 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 8 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 47 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 48 2PX -0.00087 0.00021 -0.00260 0.00000 0.00003 49 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 51 3S 0.00338 0.00030 -0.00002 0.00000 0.00013 52 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 53 3PY 0.00044 -0.00110 0.00002 0.00000 -0.00042 54 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 55 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 56 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 57 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 58 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 61 9 B 1S 0.00001 0.00015 0.00000 0.00000 0.00000 62 2S 0.00026 0.00152 0.00000 0.00000 0.00015 63 2PX -0.00331 -0.00008 0.00000 0.00000 0.00083 64 2PY 0.00000 0.00000 -0.00179 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 0.00028 0.00000 0.00000 0.00018 67 3PX 0.00028 -0.00177 0.00000 0.00000 0.00039 68 3PY 0.00000 0.00000 -0.00291 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00018 0.00039 0.00000 0.00000 0.00011 71 4YY -0.00010 -0.00019 0.00000 0.00000 -0.00001 72 4ZZ 0.00003 -0.00007 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00025 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 77 2S -0.00369 -0.00159 -0.00084 0.00000 0.00476 78 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 79 2PY 0.00363 0.00260 0.00055 0.00000 0.00533 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00368 -0.00198 0.00000 0.00624 82 3PX 0.01109 0.00028 0.00783 0.00000 0.00035 83 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 84 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 85 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 86 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 87 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 88 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 11 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 93 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 94 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 96 3S -0.00159 -0.00039 -0.00013 0.00000 -0.00001 97 3PX -0.00103 -0.00100 -0.00043 0.00000 0.00005 98 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 99 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 100 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 101 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 102 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 103 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 107 2S -0.00369 0.00002 -0.00245 0.00000 -0.00060 108 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 109 2PY 0.01101 -0.00032 0.00407 0.00000 -0.00146 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 0.00004 -0.00570 0.00000 -0.00322 112 3PX -0.00014 0.00969 -0.00001 0.00000 0.00000 113 3PY 0.01790 -0.00035 0.00108 0.00000 -0.00377 114 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 115 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 116 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 117 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 118 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 41 42 43 44 45 41 4YY 0.00350 42 4ZZ -0.00014 0.00100 43 4XY 0.00000 0.00000 0.00347 44 4XZ 0.00000 0.00000 0.00000 0.00092 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 0.00001 0.00013 0.00000 0.00000 48 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 49 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 51 3S -0.00021 0.00003 0.00015 0.00000 0.00000 52 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 53 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 2PX -0.00008 0.00001 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00009 0.00000 66 3S -0.00010 0.00003 0.00000 0.00000 0.00000 67 3PX -0.00019 -0.00007 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00024 0.00000 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 77 2S -0.00072 -0.00029 0.00335 0.00000 0.00000 78 2PX -0.00038 -0.00056 0.00608 0.00000 0.00000 79 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 81 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00000 -0.00156 0.00109 0.00000 0.00000 83 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00376 0.00137 85 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 0.00002 0.00000 0.00000 0.00000 97 3PX -0.00006 0.00002 -0.00005 0.00000 0.00000 98 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 107 2S 0.00795 -0.00029 0.00005 0.00000 0.00000 108 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 109 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 111 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 112 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 113 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 115 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 116 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 117 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 -0.00039 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20678 48 2PX 0.00000 0.00000 0.29943 49 2PY 0.00000 0.00000 0.00000 0.32145 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 51 3S -0.01752 0.09220 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.02551 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 55 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 56 4YY -0.00188 0.00186 0.00000 0.00000 0.00000 57 4ZZ -0.00121 -0.00919 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 9 B 1S 0.00000 0.00000 0.00001 0.00001 0.00000 62 2S 0.00000 -0.00037 -0.00061 -0.00077 0.00000 63 2PX 0.00000 -0.00008 -0.00007 0.00016 0.00000 64 2PY 0.00001 -0.00130 -0.00190 -0.00180 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 66 3S 0.00001 0.00026 -0.00087 -0.00244 0.00000 67 3PX 0.00002 0.00178 0.00021 0.00261 0.00000 68 3PY 0.00013 -0.00027 -0.00260 -0.00210 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 70 4XX 0.00000 0.00003 0.00003 0.00004 0.00000 71 4YY 0.00000 -0.00003 -0.00002 0.00012 0.00000 72 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00013 0.00017 0.00036 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00002 0.00000 -0.00008 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00001 -0.00086 0.00000 -0.00158 0.00000 82 3PX 0.00000 0.00000 -0.00055 0.00000 0.00000 83 3PY 0.00001 -0.00083 0.00000 -0.00087 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 92 2S -0.00025 0.00832 0.02750 0.01103 0.00000 93 2PX -0.00116 0.02233 0.03773 0.02312 0.00000 94 2PY -0.00044 0.00896 0.02548 0.00051 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 96 3S -0.00284 0.01759 0.03259 0.01725 0.00000 97 3PX -0.00590 0.03125 0.01248 0.01448 0.00000 98 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 100 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 101 4YY 0.00000 -0.00007 0.00008 -0.00045 0.00000 102 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 103 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 -0.00057 -0.00212 -0.00085 0.00000 107 2S -0.00025 0.00832 0.02750 0.01103 0.00000 108 2PX -0.00116 0.02233 0.03773 0.02312 0.00000 109 2PY -0.00044 0.00896 0.02548 0.00051 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 111 3S -0.00284 0.01759 0.03259 0.01725 0.00000 112 3PX -0.00590 0.03125 0.01248 0.01448 0.00000 113 3PY -0.00163 0.01097 0.01440 -0.00512 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 115 4XX -0.00001 0.00025 -0.00144 0.00109 0.00000 116 4YY 0.00000 -0.00007 0.00008 -0.00045 0.00000 117 4ZZ 0.00000 -0.00020 -0.00025 -0.00017 0.00000 118 4XY -0.00009 0.00075 0.00092 -0.00003 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00038 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 51 52 53 54 55 51 3S 0.07622 52 3PX 0.00000 0.01935 53 3PY 0.00000 0.00000 0.02424 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 56 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 57 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 9 B 1S 0.00001 0.00005 0.00010 0.00000 0.00000 62 2S 0.00026 -0.00103 0.00254 0.00000 -0.00006 63 2PX -0.00079 0.00000 -0.00034 0.00000 0.00000 64 2PY -0.00253 -0.00556 0.00402 0.00000 -0.00022 65 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 66 3S 0.00338 -0.00016 0.00044 0.00000 -0.00027 67 3PX 0.00030 -0.00055 -0.00110 0.00000 0.00013 68 3PY -0.00002 -0.00304 0.00002 0.00000 -0.00029 69 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 70 4XX 0.00013 0.00021 -0.00042 0.00000 0.00000 71 4YY -0.00021 -0.00044 0.00053 0.00000 0.00000 72 4ZZ 0.00003 0.00006 -0.00013 0.00000 0.00000 73 4XY 0.00015 0.00001 0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 76 10 N 1S 0.00000 0.00000 0.00002 0.00000 0.00000 77 2S -0.00001 0.00000 -0.00036 0.00000 0.00000 78 2PX 0.00000 0.00027 0.00000 0.00000 0.00000 79 2PY -0.00028 0.00000 -0.00112 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 81 3S -0.00159 0.00000 -0.00053 0.00000 0.00000 82 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 83 3PY -0.00138 0.00000 -0.00193 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 85 4XX 0.00004 0.00000 -0.00004 0.00000 0.00000 86 4YY -0.00003 0.00000 0.00017 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00004 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 92 2S -0.00369 -0.00208 -0.00036 0.00000 0.00303 93 2PX 0.00916 0.00108 0.00010 0.00000 0.00059 94 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 -0.00485 -0.00081 0.00000 0.00519 97 3PX 0.01568 -0.00124 -0.00092 0.00000 0.00051 98 3PY 0.00207 0.00513 0.00745 0.00000 0.00326 99 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 100 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 101 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 102 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 103 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 104 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 106 12 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00021 107 2S -0.00369 -0.00208 -0.00036 0.00000 0.00303 108 2PX 0.00916 0.00108 0.00010 0.00000 0.00059 109 2PY 0.00179 0.00614 0.00409 0.00000 0.00443 110 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 111 3S -0.00959 -0.00485 -0.00081 0.00000 0.00519 112 3PX 0.01568 -0.00124 -0.00092 0.00000 0.00051 113 3PY 0.00207 0.00513 0.00745 0.00000 0.00326 114 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 115 4XX -0.00009 -0.00009 -0.00012 0.00000 0.00013 116 4YY 0.00042 0.00015 -0.00006 0.00000 -0.00023 117 4ZZ 0.00015 0.00013 0.00012 0.00000 -0.00008 118 4XY 0.00020 0.00001 0.00003 0.00000 -0.00007 119 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 56 57 58 59 60 56 4YY 0.00281 57 4ZZ 0.00007 0.00100 58 4XY 0.00000 0.00000 0.00440 59 4XZ 0.00000 0.00000 0.00000 0.00171 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 61 9 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00016 0.00001 0.00003 0.00000 0.00000 63 2PX 0.00007 0.00000 0.00005 0.00000 0.00000 64 2PY 0.00059 0.00001 0.00021 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00005 0.00004 66 3S 0.00035 0.00003 -0.00001 0.00000 0.00000 67 3PX -0.00022 -0.00010 0.00004 0.00000 0.00000 68 3PY 0.00035 0.00003 -0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00015 0.00009 70 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00003 0.00000 0.00004 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 76 10 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00002 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 83 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 92 2S -0.00005 -0.00029 0.00442 0.00000 0.00000 93 2PX 0.00065 -0.00051 0.00643 0.00000 0.00000 94 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00320 0.00108 96 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 97 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 98 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 100 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 101 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 103 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 105 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 106 12 N 1S 0.00000 0.00000 -0.00038 0.00000 0.00000 107 2S -0.00005 -0.00029 0.00442 0.00000 0.00000 108 2PX 0.00065 -0.00051 0.00643 0.00000 0.00000 109 2PY -0.00013 -0.00021 0.00019 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00320 0.00108 111 3S -0.00082 -0.00143 0.00294 0.00000 0.00000 112 3PX 0.00066 -0.00143 0.00103 0.00000 0.00000 113 3PY -0.00112 -0.00056 -0.00005 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00394 0.00119 115 4XX -0.00016 -0.00001 -0.00031 0.00000 0.00000 116 4YY 0.00004 0.00001 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00001 -0.00004 0.00000 0.00000 118 4XY 0.00001 -0.00002 0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00004 120 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 61 62 63 64 65 61 9 B 1S 2.04689 62 2S -0.00228 0.20678 63 2PX 0.00000 0.00000 0.31595 64 2PY 0.00000 0.00000 0.00000 0.30493 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 66 3S -0.01752 0.09220 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.02844 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.03428 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 70 4XX -0.00187 0.00239 0.00000 0.00000 0.00000 71 4YY -0.00187 0.00344 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 10 N 1S 0.00000 -0.00057 -0.00233 -0.00064 0.00000 77 2S -0.00025 0.00832 0.03023 0.00829 0.00000 78 2PX -0.00124 0.02456 0.04517 0.02218 0.00000 79 2PY -0.00036 0.00673 0.01995 -0.00046 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 81 3S -0.00284 0.01759 0.04193 0.00791 0.00000 82 3PX -0.00541 0.03208 0.01652 0.01207 0.00000 83 3PY -0.00212 0.01014 0.01214 -0.00450 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 85 4XX -0.00008 0.00104 -0.00105 0.00128 0.00000 86 4YY 0.00002 -0.00056 -0.00053 -0.00036 0.00000 87 4ZZ 0.00000 -0.00020 -0.00037 -0.00005 0.00000 88 4XY -0.00004 0.00044 0.00080 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00035 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 91 11 N 1S 0.00000 -0.00057 0.00000 -0.00297 0.00000 92 2S -0.00025 0.00832 0.00006 0.03847 0.00000 93 2PX 0.00000 0.00005 0.00188 0.00018 0.00000 94 2PY -0.00160 0.03124 0.00004 0.08473 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01535 96 3S -0.00284 0.01759 0.00024 0.04960 0.00000 97 3PX 0.00002 0.00000 -0.00128 0.00009 0.00000 98 3PY -0.00755 0.04222 0.00009 0.03734 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03550 100 4XX 0.00000 -0.00050 0.00000 -0.00123 0.00000 101 4YY -0.00010 0.00141 0.00000 -0.00010 0.00000 102 4ZZ 0.00000 -0.00020 0.00000 -0.00042 0.00000 103 4XY 0.00000 0.00002 0.00147 0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 109 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00086 -0.00118 -0.00039 0.00000 112 3PX 0.00001 -0.00062 0.00021 -0.00100 0.00000 113 3PY 0.00000 -0.00021 -0.00100 0.00037 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00098 115 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.07622 67 3PX 0.00000 0.02302 68 3PY 0.00000 0.00000 0.02057 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00241 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 10 N 1S 0.00020 0.00018 0.00006 0.00000 -0.00034 77 2S -0.00369 -0.00159 -0.00084 0.00000 0.00476 78 2PX 0.00732 -0.00003 0.00830 0.00000 0.00104 79 2PY 0.00363 0.00260 0.00055 0.00000 0.00533 80 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 81 3S -0.00959 -0.00368 -0.00198 0.00000 0.00624 82 3PX 0.01109 0.00028 0.00783 0.00000 0.00035 83 3PY 0.00666 0.00211 0.00019 0.00000 0.00364 84 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 85 4XX 0.00124 -0.00010 0.00027 0.00000 0.00015 86 4YY -0.00076 -0.00014 -0.00009 0.00000 -0.00039 87 4ZZ 0.00015 0.00025 0.00001 0.00000 -0.00004 88 4XY 0.00005 0.00000 -0.00001 0.00000 -0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 91 11 N 1S 0.00020 0.00000 0.00024 0.00000 0.00000 92 2S -0.00369 0.00002 -0.00245 0.00000 -0.00060 93 2PX -0.00006 0.00765 0.00002 0.00000 0.00001 94 2PY 0.01101 -0.00032 0.00407 0.00000 -0.00146 95 2PZ 0.00000 0.00000 0.00000 0.01372 0.00000 96 3S -0.00959 0.00004 -0.00570 0.00000 -0.00322 97 3PX -0.00014 0.00969 -0.00001 0.00000 0.00000 98 3PY 0.01790 -0.00035 0.00108 0.00000 -0.00377 99 3PZ 0.00000 0.00000 0.00000 0.03417 0.00000 100 4XX -0.00048 0.00000 -0.00013 0.00000 0.00004 101 4YY 0.00100 -0.00001 -0.00001 0.00000 0.00004 102 4ZZ 0.00015 0.00000 0.00026 0.00000 0.00001 103 4XY 0.00001 0.00007 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 106 12 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00027 -0.00009 0.00000 0.00000 108 2PX -0.00021 -0.00085 0.00007 0.00000 0.00000 109 2PY -0.00007 0.00007 -0.00015 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 111 3S -0.00159 -0.00039 -0.00013 0.00000 -0.00001 112 3PX -0.00103 -0.00100 -0.00043 0.00000 0.00005 113 3PY -0.00034 -0.00043 -0.00003 0.00000 -0.00011 114 3PZ 0.00000 0.00000 0.00000 -0.00375 0.00000 115 4XX 0.00000 0.00011 -0.00002 0.00000 0.00000 116 4YY 0.00003 -0.00004 0.00003 0.00000 0.00000 117 4ZZ 0.00000 -0.00003 -0.00001 0.00000 0.00000 118 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 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 0.00092 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 76 10 N 1S 0.00004 0.00000 -0.00029 0.00000 0.00000 77 2S -0.00072 -0.00029 0.00335 0.00000 0.00000 78 2PX -0.00038 -0.00056 0.00608 0.00000 0.00000 79 2PY 0.00008 -0.00015 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00323 0.00106 81 3S -0.00148 -0.00143 0.00254 0.00000 0.00000 82 3PX 0.00000 -0.00156 0.00109 0.00000 0.00000 83 3PY -0.00079 -0.00044 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00376 0.00137 85 4XX -0.00012 -0.00001 -0.00018 0.00000 0.00000 86 4YY 0.00006 0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 11 N 1S -0.00059 0.00000 0.00000 0.00000 0.00000 92 2S 0.00795 -0.00029 0.00005 0.00000 0.00000 93 2PX -0.00002 0.00000 0.00384 0.00000 0.00000 94 2PY 0.00974 -0.00072 0.00005 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00429 96 3S 0.01051 -0.00143 0.00001 0.00000 0.00000 97 3PX -0.00002 0.00000 0.00282 0.00000 0.00000 98 3PY 0.00526 -0.00200 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00514 100 4XX -0.00014 0.00001 0.00000 0.00000 0.00000 101 4YY -0.00010 -0.00003 0.00000 0.00000 0.00000 102 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00001 0.00000 -0.00039 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00001 0.00002 0.00000 0.00000 0.00000 112 3PX -0.00006 0.00002 -0.00005 0.00000 0.00000 113 3PY 0.00003 0.00001 0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 N 1S 2.06025 77 2S -0.02568 0.38289 78 2PX 0.00000 0.00000 0.55383 79 2PY 0.00000 0.00000 0.00000 0.49045 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 81 3S -0.03114 0.30356 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11817 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.11138 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 85 4XX -0.00077 -0.00294 0.00000 0.00000 0.00000 86 4YY -0.00072 -0.00344 0.00000 0.00000 0.00000 87 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 93 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 94 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00001 -0.00031 0.00029 -0.00153 0.00000 97 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 98 3PY 0.00003 -0.00077 0.00085 -0.00185 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 2PX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 109 2PY 0.00000 -0.00002 -0.00002 -0.00006 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 0.00029 -0.00153 0.00000 112 3PX 0.00002 -0.00034 -0.00022 -0.00039 0.00000 113 3PY 0.00003 -0.00077 0.00085 -0.00185 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00001 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.41248 82 3PX 0.00000 0.09709 83 3PY 0.00000 0.00000 0.09536 84 3PZ 0.00000 0.00000 0.00000 0.32854 85 4XX -0.00363 0.00000 0.00000 0.00000 0.00075 86 4YY -0.00301 0.00000 0.00000 0.00000 -0.00011 87 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 92 2S -0.00031 -0.00021 -0.00089 0.00000 0.00000 93 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 94 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 95 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 96 3S -0.00109 0.00116 -0.00512 0.00000 -0.00004 97 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 98 3PY -0.00082 0.00306 -0.00334 0.00000 -0.00013 99 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 100 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 101 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 102 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 103 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 106 12 N 1S 0.00001 0.00001 0.00004 0.00000 0.00000 107 2S -0.00031 -0.00021 -0.00089 0.00000 0.00000 108 2PX -0.00091 -0.00036 -0.00070 0.00000 0.00000 109 2PY -0.00033 0.00054 -0.00108 0.00000 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 0.00116 -0.00512 0.00000 -0.00004 112 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 113 3PY -0.00082 0.00306 -0.00334 0.00000 -0.00013 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00001 0.00000 0.00004 0.00000 0.00000 116 4YY 0.00012 0.00005 0.00018 0.00000 0.00000 117 4ZZ -0.00001 -0.00003 -0.00001 0.00000 0.00000 118 4XY 0.00013 0.00007 0.00009 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 86 87 88 89 90 86 4YY 0.00093 87 4ZZ 0.00003 0.00060 88 4XY 0.00000 0.00000 0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 91 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 97 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 98 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00003 0.00000 0.00002 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00020 -0.00001 0.00010 0.00000 0.00000 112 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 113 3PY 0.00034 -0.00004 0.00015 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 N 1S 2.06025 92 2S -0.02568 0.38289 93 2PX 0.00000 0.00000 0.50630 94 2PY 0.00000 0.00000 0.00000 0.53798 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.03114 0.30356 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 100 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 101 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 102 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 111 3S 0.00001 -0.00031 -0.00124 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00198 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.41248 97 3PX 0.00000 0.09579 98 3PY 0.00000 0.00000 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32854 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00198 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 112 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02568 0.38289 108 2PX 0.00000 0.00000 0.50630 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03114 0.30356 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11308 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41248 112 3PX 0.00000 0.09579 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32854 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52088 2 2S 0.20146 3 3PX 0.00600 4 3PY 0.01428 5 3PZ 0.00700 6 2 H 1S 0.52880 7 2S 0.55183 8 3PX 0.00395 9 3PY 0.00160 10 3PZ 0.00052 11 3 H 1S 0.52088 12 2S 0.20146 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00700 16 4 H 1S 0.52880 17 2S 0.55183 18 3PX 0.00042 19 3PY 0.00513 20 3PZ 0.00052 21 5 H 1S 0.52088 22 2S 0.20146 23 3PX 0.01221 24 3PY 0.00807 25 3PZ 0.00700 26 6 H 1S 0.52880 27 2S 0.55183 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.63451 34 2PY 0.61131 35 2PZ 0.25162 36 3S 0.24547 37 3PX 0.09914 38 3PY 0.05926 39 3PZ 0.16728 40 4XX 0.02596 41 4YY 0.02927 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54679 48 2PX 0.59971 49 2PY 0.64610 50 2PZ 0.25162 51 3S 0.24547 52 3PX 0.03932 53 3PY 0.11908 54 3PZ 0.16728 55 4XX 0.02927 56 4YY 0.02267 57 4ZZ -0.02133 58 4XY 0.03306 59 4XZ 0.01631 60 4YZ 0.00549 61 9 B 1S 1.99177 62 2S 0.54679 63 2PX 0.63451 64 2PY 0.61131 65 2PZ 0.25162 66 3S 0.24547 67 3PX 0.09914 68 3PY 0.05926 69 3PZ 0.16728 70 4XX 0.02596 71 4YY 0.02927 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.88743 79 2PY 0.80677 80 2PZ 0.86380 81 3S 0.79862 82 3PX 0.33534 83 3PY 0.34998 84 3PZ 0.68629 85 4XX -0.00295 86 4YY -0.00371 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00056 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82693 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79862 97 3PX 0.34632 98 3PY 0.33900 99 3PZ 0.68629 100 4XX -0.00543 101 4YY -0.00505 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.82693 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79862 112 3PX 0.34632 113 3PY 0.33900 114 3PZ 0.68629 115 4XX -0.00543 116 4YY -0.00505 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455291 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779579 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455291 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779579 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455291 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779579 7 B -0.030042 0.002907 0.000832 0.002907 -0.030042 0.383121 8 B 0.000832 0.002907 -0.030042 0.383121 -0.030042 0.002907 9 B -0.030042 0.383121 -0.030042 0.002907 0.000832 0.002907 10 N 0.356195 -0.037334 0.002242 -0.000061 0.002242 -0.037334 11 N 0.002242 -0.037334 0.356195 -0.037334 0.002242 -0.000061 12 N 0.002242 -0.000061 0.002242 -0.037334 0.356195 -0.037334 7 8 9 10 11 12 1 H -0.030042 0.000832 -0.030042 0.356195 0.002242 0.002242 2 H 0.002907 0.002907 0.383121 -0.037334 -0.037334 -0.000061 3 H 0.000832 -0.030042 -0.030042 0.002242 0.356195 0.002242 4 H 0.002907 0.383121 0.002907 -0.000061 -0.037334 -0.037334 5 H -0.030042 -0.030042 0.000832 0.002242 0.002242 0.356195 6 H 0.383121 0.002907 0.002907 -0.037334 -0.000061 -0.037334 7 B 3.477643 -0.009014 -0.009014 0.460182 -0.017034 0.460182 8 B -0.009014 3.477643 -0.009014 -0.017034 0.460182 0.460182 9 B -0.009014 -0.009014 3.477643 0.460182 0.460182 -0.017034 10 N 0.460182 -0.017034 0.460182 6.335063 -0.026650 -0.026650 11 N -0.017034 0.460182 0.460182 -0.026650 6.335063 -0.026650 12 N 0.460182 0.460182 -0.017034 -0.026650 -0.026650 6.335063 Mulliken charges: 1 1 H 0.250379 2 H -0.086707 3 H 0.250379 4 H -0.086707 5 H 0.250379 6 H -0.086707 7 B 0.307371 8 B 0.307371 9 B 0.307371 10 N -0.471043 11 N -0.471043 12 N -0.471043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220664 8 B 0.220664 9 B 0.220664 10 N -0.220664 11 N -0.220664 12 N -0.220664 APT charges: 1 1 H 0.188888 2 H -0.206381 3 H 0.188879 4 H -0.206375 5 H 0.188879 6 H -0.206381 7 B 0.837904 8 B 0.837897 9 B 0.837904 10 N -0.820460 11 N -0.820414 12 N -0.820414 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631523 8 B 0.631522 9 B 0.631523 10 N -0.631572 11 N -0.631535 12 N -0.631535 Electronic spatial extent (au): = 476.2626 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= -33.2422 YY= -33.2422 ZZ= -36.8210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1930 ZZ= -2.3859 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3901 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3901 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8539 YYYY= -303.8539 ZZZZ= -36.6045 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2846 XXZZ= -61.7532 YYZZ= -61.7532 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977423024301D+02 E-N=-9.594874279252D+02 KE= 2.403800098964D+02 Symmetry A1 KE= 1.512553348570D+02 Symmetry A2 KE= 2.950887173046D+00 Symmetry B1 KE= 8.093667890723D+01 Symmetry B2 KE= 5.237108959090D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315456 21.954832 2 (E')--O -14.315456 21.954832 3 (A1')--O -14.315453 21.954764 4 (A1')--O -6.746784 10.796647 5 (E')--O -6.746776 10.794923 6 (E')--O -6.746776 10.794923 7 (A1')--O -0.888496 1.824981 8 (E')--O -0.835117 1.979183 9 (E')--O -0.835117 1.979183 10 (A1')--O -0.551313 1.276515 11 (E')--O -0.524541 1.472981 12 (E')--O -0.524541 1.472981 13 (E')--O -0.434008 1.481272 14 (E')--O -0.434008 1.481272 15 (A2')--O -0.431961 1.596538 16 (A1')--O -0.386513 0.902959 17 (A2")--O -0.361284 1.143111 18 (E')--O -0.319951 1.188611 19 (E')--O -0.319951 1.188611 20 (E")--O -0.275895 1.475444 21 (E")--O -0.275895 1.475444 22 (E")--V 0.024222 1.052946 23 (E")--V 0.024222 1.052946 24 (A1')--V 0.089547 1.040027 25 (E')--V 0.118253 1.085591 26 (E')--V 0.118253 1.085591 27 (A2")--V 0.124968 1.392583 28 (A1')--V 0.169075 1.091866 29 (E')--V 0.196464 1.111781 30 (E')--V 0.196464 1.111781 31 (A2')--V 0.242539 0.752761 32 (E')--V 0.271858 1.069775 33 (E')--V 0.271858 1.069775 34 (A1')--V 0.287080 1.027320 35 (E')--V 0.345604 1.607886 36 (E')--V 0.345604 1.607886 37 (A2")--V 0.421099 1.588633 38 (E')--V 0.454927 1.253526 39 (E')--V 0.454927 1.253526 40 (E")--V 0.479139 1.517021 41 (E")--V 0.479139 1.517021 42 (A1')--V 0.500798 1.391248 43 (E')--V 0.553037 2.133039 44 (E')--V 0.553037 2.133039 45 (A1')--V 0.636744 3.007469 46 (A2')--V 0.670071 2.913715 47 (E')--V 0.763949 2.073487 48 (E')--V 0.763949 2.073487 49 (E")--V 0.790194 2.857765 50 (E")--V 0.790194 2.857765 51 (E')--V 0.838067 2.552293 52 (E')--V 0.838067 2.552293 53 (A1')--V 0.874332 1.930401 54 (A2")--V 0.880289 2.876411 55 (A1')--V 0.885054 2.843291 56 (E')--V 0.889174 2.602126 57 (E')--V 0.889174 2.602126 58 (A2')--V 1.020912 2.261607 59 (E')--V 1.072196 2.406953 60 (E')--V 1.072196 2.406953 61 (A1")--V 1.093478 2.039142 62 (A1')--V 1.110969 2.632625 63 (A2")--V 1.129020 2.032541 64 (E")--V 1.209579 2.101111 65 (E")--V 1.209579 2.101111 66 (E')--V 1.247110 2.313117 67 (E')--V 1.247110 2.313117 68 (E")--V 1.308531 2.291343 69 (E")--V 1.308531 2.291343 70 (A1')--V 1.310380 2.176731 71 (E')--V 1.421714 2.745452 72 (E')--V 1.421714 2.745452 73 (A1')--V 1.498549 2.514595 74 (A2')--V 1.662643 3.325365 75 (E')--V 1.744686 3.159703 76 (E')--V 1.744686 3.159703 77 (E')--V 1.802698 3.023543 78 (E')--V 1.802698 3.023543 79 (E")--V 1.847952 2.817986 80 (E")--V 1.847952 2.817986 81 (A2")--V 1.913960 2.886416 82 (E')--V 1.932847 3.310364 83 (E')--V 1.932847 3.310364 84 (A1')--V 1.989235 3.270602 85 (E")--V 2.148696 3.311168 86 (E")--V 2.148696 3.311168 87 (A2')--V 2.299223 3.603841 88 (A2")--V 2.325256 3.124212 89 (E')--V 2.330752 3.548000 90 (E')--V 2.330752 3.548000 91 (E")--V 2.347424 3.141370 92 (E")--V 2.347424 3.141370 93 (A1')--V 2.356662 3.796544 94 (E')--V 2.376922 3.711669 95 (E')--V 2.376922 3.711669 96 (A2')--V 2.441195 3.419920 97 (A1")--V 2.472414 3.627307 98 (E')--V 2.496183 3.784222 99 (E')--V 2.496183 3.784222 100 (E")--V 2.598413 3.553942 101 (E")--V 2.598413 3.553942 102 (E')--V 2.711271 4.140284 103 (E')--V 2.711271 4.140284 104 (A2")--V 2.735335 3.729364 105 (E')--V 2.900636 4.501219 106 (E')--V 2.900636 4.501219 107 (A1')--V 2.901382 4.661397 108 (A2')--V 3.113446 4.564103 109 (E')--V 3.148399 4.609616 110 (E')--V 3.148399 4.609616 111 (A1')--V 3.152543 5.005891 112 (E')--V 3.442262 5.692758 113 (E')--V 3.442262 5.692758 114 (A1')--V 3.565830 6.697632 115 (E')--V 3.629067 7.638086 116 (E')--V 3.629067 7.638086 117 (A1')--V 4.020361 7.867183 118 (E')--V 4.166212 9.795026 119 (E')--V 4.166212 9.795026 120 (A1')--V 4.313035 8.870567 Total kinetic energy from orbitals= 2.403800098964D+02 Exact polarizability: 62.441 0.000 62.439 0.000 0.000 27.638 Approx polarizability: 84.821 0.000 84.821 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 frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56574 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62896 3 H 1 px Ryd( 2p) 0.00035 2.51065 4 H 1 py Ryd( 2p) 0.00053 3.09287 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07587 0.01008 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00032 2.82249 9 H 2 py Ryd( 2p) 0.00011 2.54055 10 H 2 pz Ryd( 2p) 0.00001 2.22607 11 H 3 S Val( 1S) 0.56574 0.16533 12 H 3 S Ryd( 2S) 0.00101 0.62896 13 H 3 px Ryd( 2p) 0.00049 2.94731 14 H 3 py Ryd( 2p) 0.00040 2.65621 15 H 3 pz Ryd( 2p) 0.00039 2.26813 16 H 4 S Val( 1S) 1.07587 0.01008 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.39958 19 H 4 py Ryd( 2p) 0.00042 2.96347 20 H 4 pz Ryd( 2p) 0.00001 2.22607 21 H 5 S Val( 1S) 0.56574 0.16533 22 H 5 S Ryd( 2S) 0.00101 0.62896 23 H 5 px Ryd( 2p) 0.00049 2.94731 24 H 5 py Ryd( 2p) 0.00040 2.65621 25 H 5 pz Ryd( 2p) 0.00039 2.26813 26 H 6 S Val( 1S) 1.07587 0.01008 27 H 6 S Ryd( 2S) 0.00025 0.73746 28 H 6 px Ryd( 2p) 0.00032 2.82249 29 H 6 py Ryd( 2p) 0.00011 2.54055 30 H 6 pz Ryd( 2p) 0.00001 2.22607 31 B 7 S Cor( 1S) 1.99917 -6.65182 32 B 7 S Val( 2S) 0.62940 0.07005 33 B 7 S Ryd( 3S) 0.00092 0.77007 34 B 7 S Ryd( 4S) 0.00018 3.14040 35 B 7 px Val( 2p) 0.68983 0.19767 36 B 7 px Ryd( 3p) 0.00365 0.57868 37 B 7 py Val( 2p) 0.54928 0.19362 38 B 7 py Ryd( 3p) 0.00445 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44326 41 B 7 dxy Ryd( 3d) 0.00150 2.20038 42 B 7 dxz Ryd( 3d) 0.00072 1.52592 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08658 45 B 7 dz2 Ryd( 3d) 0.00050 1.90438 46 B 8 S Cor( 1S) 1.99917 -6.65182 47 B 8 S Val( 2S) 0.62940 0.07005 48 B 8 S Ryd( 3S) 0.00092 0.77007 49 B 8 S Ryd( 4S) 0.00018 3.14040 50 B 8 px Val( 2p) 0.47900 0.19160 51 B 8 px Ryd( 3p) 0.00486 0.44922 52 B 8 py Val( 2p) 0.76011 0.19969 53 B 8 py Ryd( 3p) 0.00325 0.62183 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44326 56 B 8 dxy Ryd( 3d) 0.00190 2.02968 57 B 8 dxz Ryd( 3d) 0.00117 1.57972 58 B 8 dyz Ryd( 3d) 0.00057 1.50798 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25727 60 B 8 dz2 Ryd( 3d) 0.00050 1.90438 61 B 9 S Cor( 1S) 1.99917 -6.65182 62 B 9 S Val( 2S) 0.62940 0.07005 63 B 9 S Ryd( 3S) 0.00092 0.77007 64 B 9 S Ryd( 4S) 0.00018 3.14040 65 B 9 px Val( 2p) 0.68983 0.19767 66 B 9 px Ryd( 3p) 0.00365 0.57868 67 B 9 py Val( 2p) 0.54928 0.19362 68 B 9 py Ryd( 3p) 0.00445 0.49237 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44326 71 B 9 dxy Ryd( 3d) 0.00150 2.20038 72 B 9 dxz Ryd( 3d) 0.00072 1.52592 73 B 9 dyz Ryd( 3d) 0.00102 1.56178 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08658 75 B 9 dz2 Ryd( 3d) 0.00050 1.90438 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58956 78 N 10 S Ryd( 3S) 0.00034 1.59047 79 N 10 S Ryd( 4S) 0.00002 3.78980 80 N 10 px Val( 2p) 1.60170 -0.28163 81 N 10 px Ryd( 3p) 0.00094 1.15453 82 N 10 py Val( 2p) 1.48618 -0.22331 83 N 10 py Ryd( 3p) 0.00238 1.28108 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54162 87 N 10 dxz Ryd( 3d) 0.00004 1.98329 88 N 10 dyz Ryd( 3d) 0.00007 1.94400 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73151 90 N 10 dz2 Ryd( 3d) 0.00040 2.36136 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38325 -0.58956 93 N 11 S Ryd( 3S) 0.00034 1.59047 94 N 11 S Ryd( 4S) 0.00002 3.78980 95 N 11 px Val( 2p) 1.51506 -0.23789 96 N 11 px Ryd( 3p) 0.00202 1.24944 97 N 11 py Val( 2p) 1.57282 -0.26705 98 N 11 py Ryd( 3p) 0.00130 1.18616 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68404 102 N 11 dxz Ryd( 3d) 0.00006 1.95382 103 N 11 dyz Ryd( 3d) 0.00005 1.97346 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58909 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58956 108 N 12 S Ryd( 3S) 0.00034 1.59047 109 N 12 S Ryd( 4S) 0.00002 3.78980 110 N 12 px Val( 2p) 1.51506 -0.23789 111 N 12 px Ryd( 3p) 0.00202 1.24944 112 N 12 py Val( 2p) 1.57282 -0.26705 113 N 12 py Ryd( 3p) 0.00130 1.18616 114 N 12 pz Val( 2p) 1.62705 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68404 117 N 12 dxz Ryd( 3d) 0.00006 1.95382 118 N 12 dyz Ryd( 3d) 0.00005 1.97346 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58909 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56574 0.00228 0.56802 H 2 -0.07656 0.00000 1.07587 0.00069 1.07656 H 3 0.43198 0.00000 0.56574 0.00228 0.56802 H 4 -0.07656 0.00000 1.07587 0.00069 1.07656 H 5 0.43198 0.00000 0.56574 0.00228 0.56802 H 6 -0.07656 0.00000 1.07587 0.00069 1.07656 B 7 0.74697 1.99917 2.23866 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 4.25303 N 10 -1.10239 1.99943 6.09818 0.00478 8.10239 N 11 -1.10239 1.99943 6.09818 0.00478 8.10239 N 12 -1.10239 1.99943 6.09818 0.00478 8.10239 ======================================================================= * Total * 0.00000 11.99579 29.93533 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93533 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69830 1.30170 6 12 0 3 3 3 0.03 2(2) 1.90 40.69830 1.30170 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 10 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 2. (1.98670) BD ( 1) H 2 - B 9 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 4. (1.98670) BD ( 1) H 4 - B 8 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 5. (1.98495) BD ( 1) H 5 - N 12 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 6. (1.98670) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 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 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 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 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 12. (1.82090) BD ( 2) B 8 - N 12 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 14. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 15. (1.82090) BD ( 2) B 9 - N 11 ( 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 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 16. (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 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 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 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) 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%)p64.88( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0300 0.0173 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 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%)p64.88( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.88( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0300 0.0173 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 47. (0.00272) 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 0.0409 -0.4983 -0.0708 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0116 0.0000 48. (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 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0257 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0157 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (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 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7955 0.0000 -0.5154 -0.3188 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.31%)p 0.57( 14.99%)d 2.23( 58.70%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0181 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 61. (0.00021) RY*( 6) B 8 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 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3382 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7955 0.0000 -0.0184 0.6057 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.73%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 67. (0.00272) 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 -0.0409 0.4983 -0.0708 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0116 0.0000 68. (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 0.0476 -0.0162 0.0000 0.4913 0.8695 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0257 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0157 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 71. (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 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7955 0.0000 0.5338 -0.2869 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.31%)p 0.57( 14.99%)d 2.23( 58.70%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 77. (0.00095) RY*( 2) N 10 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 78. (0.00010) RY*( 3) N 10 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8799 0.1932 0.0000 0.0000 0.0051 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3791 -0.2085 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 84. (0.00001) RY*( 9) N 10 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 85. (0.00001) RY*(10) N 10 s( 5.31%)p 0.01( 0.04%)d17.81( 94.65%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0019 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8799 0.1932 -0.0044 -0.0295 -0.0025 -0.0171 0.0000 0.0000 0.3283 0.0000 0.0000 0.1895 -0.2085 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.26%)p 0.01( 0.03%)d18.00( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0019 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8799 0.1932 0.0044 0.0295 -0.0025 -0.0171 0.0000 0.0000 -0.3283 0.0000 0.0000 0.1895 -0.2085 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 104. (0.00001) RY*( 9) N 12 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 105. (0.00001) RY*(10) N 12 s( 5.26%)p 0.01( 0.03%)d18.00( 94.70%) 106. (0.01233) BD*( 1) H 1 - N 10 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 107. (0.00613) BD*( 1) H 2 - B 9 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 108. (0.01233) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 109. (0.00613) BD*( 1) H 4 - B 8 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 110. (0.01233) BD*( 1) H 5 - N 12 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 111. (0.00613) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 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 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 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 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 117. (0.17642) BD*( 2) B 8 - N 12 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 119. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 120. (0.17642) BD*( 2) B 9 - N 11 ( 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 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 10. BD ( 1) B 8 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 11. BD ( 1) B 8 - N 12 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 12. BD ( 2) B 8 - N 12 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 14. BD ( 1) B 9 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 15. BD ( 2) B 9 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 1. BD ( 1) H 1 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 10 /119. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 9 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /119. BD*( 1) B 9 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 8 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - B 8 /119. BD*( 1) B 9 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /119. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 23. RY*( 2) H 1 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 11 37.57 0.33 0.100 9. BD ( 1) B 7 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 9. BD ( 1) B 7 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - B 9 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /106. BD*( 1) H 1 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 14. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 14. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 15. BD ( 2) B 9 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 15. BD ( 2) B 9 - N 11 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 11 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 11 /117. BD*( 2) B 8 - N 12 37.57 0.33 0.100 15. BD ( 2) B 9 - N 11 /120. BD*( 2) B 9 - N 11 0.72 0.33 0.014 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /116. BD*( 1) B 8 - N 12 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /110. BD*( 1) H 5 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /106. BD*( 1) H 1 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /119. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 11 / 72. 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 10 1.98495 -0.61484 114(v),119(v),112(g),118(g) 46(v),66(v) 2. BD ( 1) H 2 - B 9 1.98670 -0.40396 112(v),115(v),76(v),86(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61484 116(v),118(v),115(g),119(g) 56(v),66(v) 4. BD ( 1) H 4 - B 8 1.98670 -0.40396 114(v),119(v),86(v),96(v) 5. BD ( 1) H 5 - N 12 1.98495 -0.61484 112(v),115(v),114(g),116(g) 46(v),56(v) 6. BD ( 1) H 6 - B 7 1.98670 -0.40396 116(v),118(v),76(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68868 118(g),110(v),106(g),107(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27138 120(v),72(v),68(v),23(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68868 116(g),106(v),110(g),109(v) 57(v),115(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68868 119(g),110(v),108(g),107(v) 67(v),118(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68868 114(g),108(v),110(g),111(v) 47(v),112(v) 12. BD ( 2) B 8 - N 12 1.82090 -0.27138 113(v),52(v),48(v),39(v) 117(g) 13. BD ( 1) B 9 - N 10 1.98438 -0.68868 112(g),108(v),106(g),111(v) 47(v),114(v) 14. BD ( 1) B 9 - N 11 1.98438 -0.68868 115(g),106(v),108(g),109(v) 57(v),116(v) 15. BD ( 2) B 9 - N 11 1.82090 -0.27138 117(v),62(v),58(v),31(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65245 116(v),118(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65245 114(v),119(v),108(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65245 112(v),115(v),106(v),108(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),115(g),119(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),57(v),114(g),116(g) 22. RY*( 1) H 1 0.00102 0.69913 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51065 25. RY*( 4) H 1 0.00001 3.01244 26. RY*( 1) H 2 0.00026 0.73510 27. RY*( 2) H 2 0.00001 2.82233 28. RY*( 3) H 2 0.00001 2.54038 29. RY*( 4) H 2 0.00001 2.22607 30. RY*( 1) H 3 0.00102 0.69913 31. RY*( 2) H 3 0.00039 2.26813 32. RY*( 3) H 3 0.00035 2.51065 33. RY*( 4) H 3 0.00001 3.01244 34. RY*( 1) H 4 0.00026 0.73510 35. RY*( 2) H 4 0.00001 2.39958 36. RY*( 3) H 4 0.00001 2.96313 37. RY*( 4) H 4 0.00001 2.22607 38. RY*( 1) H 5 0.00102 0.69913 39. RY*( 2) H 5 0.00039 2.26813 40. RY*( 3) H 5 0.00035 2.51065 41. RY*( 4) H 5 0.00001 3.01244 42. RY*( 1) H 6 0.00026 0.73510 43. RY*( 2) H 6 0.00001 2.82233 44. RY*( 3) H 6 0.00001 2.54038 45. RY*( 4) H 6 0.00001 2.22607 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42621 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92275 50. RY*( 5) B 7 0.00042 2.00901 51. RY*( 6) B 7 0.00021 2.78013 52. RY*( 7) B 7 0.00012 0.81022 53. RY*( 8) B 7 0.00000 2.16693 54. RY*( 9) B 7 0.00000 1.14446 55. RY*( 10) B 7 0.00001 1.89139 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92275 60. RY*( 5) B 8 0.00042 2.00901 61. RY*( 6) B 8 0.00021 2.78013 62. RY*( 7) B 8 0.00012 0.81022 63. RY*( 8) B 8 0.00000 1.14446 64. RY*( 9) B 8 0.00000 2.16928 65. RY*( 10) B 8 0.00001 1.88904 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92275 70. RY*( 5) B 9 0.00042 2.00901 71. RY*( 6) B 9 0.00021 2.78013 72. RY*( 7) B 9 0.00012 0.81022 73. RY*( 8) B 9 0.00000 2.16693 74. RY*( 9) B 9 0.00000 1.14446 75. RY*( 10) B 9 0.00001 1.89139 76. RY*( 1) N 10 0.00156 1.47230 77. RY*( 2) N 10 0.00095 1.19039 78. RY*( 3) N 10 0.00010 2.12722 79. RY*( 4) N 10 0.00009 1.25342 80. RY*( 5) N 10 0.00004 1.98324 81. RY*( 6) N 10 0.00003 2.50497 82. RY*( 7) N 10 0.00002 3.43756 83. RY*( 8) N 10 0.00000 1.51059 84. RY*( 9) N 10 0.00001 2.49547 85. RY*( 10) N 10 0.00001 2.22092 86. RY*( 1) N 11 0.00156 1.47230 87. RY*( 2) N 11 0.00095 1.19039 88. RY*( 3) N 11 0.00010 2.12722 89. RY*( 4) N 11 0.00009 1.25342 90. RY*( 5) N 11 0.00004 1.98324 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44103 93. RY*( 8) N 11 0.00000 1.51059 94. RY*( 9) N 11 0.00001 2.49079 95. RY*( 10) N 11 0.00001 2.22213 96. RY*( 1) N 12 0.00156 1.47230 97. RY*( 2) N 12 0.00095 1.19039 98. RY*( 3) N 12 0.00010 2.12722 99. RY*( 4) N 12 0.00009 1.25342 100. RY*( 5) N 12 0.00004 1.98324 101. RY*( 6) N 12 0.00003 2.50497 102. RY*( 7) N 12 0.00002 3.44103 103. RY*( 8) N 12 0.00000 1.51059 104. RY*( 9) N 12 0.00001 2.49079 105. RY*( 10) N 12 0.00001 2.22213 106. BD*( 1) H 1 - N 10 0.01233 0.49148 107. BD*( 1) H 2 - B 9 0.00613 0.50997 108. BD*( 1) H 3 - N 11 0.01233 0.49148 109. BD*( 1) H 4 - B 8 0.00613 0.50997 110. BD*( 1) H 5 - N 12 0.01233 0.49148 111. BD*( 1) H 6 - B 7 0.00613 0.50997 112. BD*( 1) B 7 - N 10 0.01539 0.50519 113. BD*( 2) B 7 - N 10 0.17642 0.06322 120(v),117(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50519 115. BD*( 1) B 8 - N 11 0.01539 0.50519 116. BD*( 1) B 8 - N 12 0.01539 0.50519 117. BD*( 2) B 8 - N 12 0.17642 0.06322 120(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 10 0.01539 0.50519 119. BD*( 1) B 9 - N 11 0.01539 0.50519 120. BD*( 2) B 9 - N 11 0.17642 0.06322 117(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2852%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1143 -7.7640 -7.4910 -0.0099 -0.0082 0.1221 Low frequencies --- 289.0794 289.0902 403.3679 Diagonal vibrational polarizability: 7.3618218 7.3607650 14.1981882 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A2" Frequencies -- 289.0792 289.0900 403.3679 Red. masses -- 2.9237 2.9237 1.9225 Frc consts -- 0.1440 0.1440 0.1843 IR Inten -- 0.0000 0.0000 23.7962 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.09 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.64 0.00 0.00 -0.27 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.56 0.00 0.00 -0.42 0.00 0.00 0.53 7 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 8 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 9 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 10 7 0.00 0.00 0.22 0.00 0.00 -0.09 0.00 0.00 -0.13 11 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 12 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8078 524.8103 708.4729 Red. masses -- 6.4508 6.4508 1.1572 Frc consts -- 1.0468 1.0468 0.3422 IR Inten -- 0.6413 0.6420 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.36 0.00 -0.18 -0.01 0.00 0.00 0.00 0.75 2 1 -0.06 0.28 0.00 0.33 -0.04 0.00 0.00 0.00 0.02 3 1 -0.07 -0.22 0.00 -0.32 -0.09 0.00 0.00 0.00 -0.62 4 1 -0.01 0.36 0.00 0.25 0.01 0.00 0.00 0.00 -0.13 5 1 0.09 -0.23 0.00 -0.31 0.07 0.00 0.00 0.00 -0.13 6 1 0.03 0.28 0.00 0.33 0.05 0.00 0.00 0.00 0.10 7 5 0.20 -0.01 0.00 0.24 0.21 0.00 0.00 0.00 -0.04 8 5 0.00 0.36 0.00 -0.13 0.01 0.00 0.00 0.00 0.05 9 5 -0.22 0.00 0.00 0.23 -0.21 0.00 0.00 0.00 -0.01 10 7 -0.01 -0.37 0.00 0.18 -0.01 0.00 0.00 0.00 -0.07 11 7 -0.23 0.05 0.00 -0.24 -0.23 0.00 0.00 0.00 0.06 12 7 0.24 0.04 0.00 -0.22 0.24 0.00 0.00 0.00 0.01 7 8 9 E" A2" A1' Frequencies -- 708.4738 730.8852 864.3676 Red. masses -- 1.1572 1.2624 7.4064 Frc consts -- 0.3422 0.3973 3.2603 IR Inten -- 0.0000 60.1621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.28 0.00 0.00 0.56 0.00 0.41 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.01 0.00 3 1 0.00 0.00 -0.51 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.05 0.00 0.00 0.08 0.00 -0.02 0.00 5 1 0.00 0.00 0.79 0.00 0.00 0.56 0.36 -0.21 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.2283 927.2291 936.4630 Red. masses -- 1.4803 1.4803 1.4569 Frc consts -- 0.7499 0.7499 0.7528 IR Inten -- 0.0000 0.0000 235.6559 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.27 2 1 0.00 0.00 -0.26 0.00 0.00 0.73 0.00 0.00 0.49 3 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.27 4 1 0.00 0.00 -0.51 0.00 0.00 -0.59 0.00 0.00 0.49 5 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.27 6 1 0.00 0.00 0.76 0.00 0.00 -0.14 0.00 0.00 0.49 7 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 8 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.10 9 5 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4149 944.4179 944.8772 Red. masses -- 1.6472 1.6471 5.7236 Frc consts -- 0.8656 0.8656 3.0107 IR Inten -- 0.0044 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.04 0.00 -0.12 -0.09 0.00 0.00 -0.01 0.00 2 1 0.20 0.52 0.00 0.31 0.32 0.00 0.37 -0.20 0.00 3 1 -0.06 -0.09 0.00 -0.17 0.27 0.00 0.01 0.01 0.00 4 1 0.65 -0.05 0.00 -0.26 -0.13 0.00 0.00 0.42 0.00 5 1 0.08 0.25 0.00 0.16 0.14 0.00 -0.01 0.01 0.00 6 1 -0.07 -0.15 0.00 -0.36 0.59 0.00 -0.37 -0.21 0.00 7 5 -0.10 -0.08 0.00 -0.07 0.09 0.00 -0.34 -0.20 0.00 8 5 0.10 -0.05 0.00 -0.04 -0.12 0.00 0.00 0.40 0.00 9 5 -0.03 0.12 0.00 0.12 0.01 0.00 0.34 -0.20 0.00 10 7 0.04 -0.03 0.00 -0.02 -0.08 0.00 0.00 0.01 0.00 11 7 -0.07 -0.05 0.00 -0.03 0.04 0.00 -0.01 0.00 0.00 12 7 -0.03 0.06 0.00 0.08 -0.01 0.00 0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.6075 1080.3957 1080.3980 Red. masses -- 1.0304 1.2591 1.2591 Frc consts -- 0.6714 0.8659 0.8659 IR Inten -- 0.0000 0.2029 0.2028 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.00 0.00 0.61 0.00 0.00 0.05 -0.04 0.00 2 1 -0.25 -0.43 0.00 -0.15 -0.17 0.00 -0.21 -0.42 0.00 3 1 -0.15 0.26 0.00 0.15 -0.32 0.00 -0.27 0.43 0.00 4 1 0.49 0.00 0.00 -0.52 0.00 0.00 -0.04 -0.05 0.00 5 1 -0.15 -0.26 0.00 0.10 0.25 0.00 0.29 0.47 0.00 6 1 -0.25 0.43 0.00 -0.18 0.23 0.00 0.19 -0.39 0.00 7 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 8 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 9 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 10 7 0.02 0.00 0.00 0.09 0.00 0.00 0.01 -0.04 0.00 11 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 12 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.0921 1313.7986 1399.9747 Red. masses -- 4.3431 1.4684 1.9472 Frc consts -- 3.9669 1.4933 2.2485 IR Inten -- 0.0000 0.0000 10.7747 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 -0.60 -0.02 0.00 2 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.22 -0.23 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.17 0.12 0.00 4 1 -0.28 0.00 0.00 -0.25 0.00 0.00 -0.46 -0.02 0.00 5 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.26 -0.32 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.16 0.08 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.03 -0.09 0.00 8 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 0.00 9 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.02 0.15 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 -0.02 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 12 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.03 0.07 0.00 22 23 24 E' E' E' Frequencies -- 1399.9849 1491.9912 1491.9918 Red. masses -- 1.9472 4.2361 4.2362 Frc consts -- 2.2486 5.5558 5.5560 IR Inten -- 10.7633 494.0550 494.0121 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.09 0.00 0.60 0.01 0.00 0.06 -0.09 0.00 2 1 0.11 0.34 0.00 0.10 -0.18 0.00 -0.18 -0.15 0.00 3 1 -0.27 0.52 0.00 0.11 -0.34 0.00 -0.29 0.40 0.00 4 1 -0.09 0.10 0.00 -0.25 -0.02 0.00 -0.02 0.20 0.00 5 1 0.18 0.42 0.00 0.05 0.26 0.00 0.31 0.46 0.00 6 1 -0.19 0.40 0.00 0.07 0.21 0.00 0.20 -0.12 0.00 7 5 0.12 -0.16 0.00 0.20 -0.06 0.00 -0.02 0.24 0.00 8 5 0.04 0.07 0.00 0.26 -0.02 0.00 0.03 0.17 0.00 9 5 -0.12 -0.11 0.00 0.19 0.02 0.00 0.06 0.24 0.00 10 7 0.01 0.08 0.00 -0.28 0.01 0.00 -0.03 -0.09 0.00 11 7 0.06 -0.05 0.00 -0.15 0.10 0.00 0.07 -0.23 0.00 12 7 -0.07 -0.02 0.00 -0.13 -0.06 0.00 -0.09 -0.24 0.00 25 26 27 E' E' A1' Frequencies -- 2642.1314 2642.1331 2652.0480 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5189 4.5189 4.5622 IR Inten -- 283.5375 283.4696 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.66 -0.38 0.00 -0.25 0.14 0.00 0.50 -0.29 0.00 3 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.00 -0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 5 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 6 1 0.54 0.32 0.00 0.45 0.26 0.00 -0.50 -0.29 0.00 7 5 -0.05 -0.03 0.00 -0.04 -0.02 0.00 0.05 0.03 0.00 8 5 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 9 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.6945 3643.5158 3643.5158 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4139 8.4169 8.4169 IR Inten -- 0.0000 39.7169 39.7126 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.58 0.00 0.00 0.09 0.00 0.00 0.81 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.64 0.37 0.00 0.29 0.16 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.50 -0.29 0.00 0.57 -0.33 0.00 -0.42 0.24 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 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 7 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 11 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.02 -0.01 0.00 12 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.03 -0.02 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.56486 342.56486 685.12972 X -0.46772 0.88388 0.00000 Y 0.88388 0.46772 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26832 5.26832 2.63416 Zero-point vibrational energy 245762.4 (Joules/Mol) 58.73861 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.92 415.94 580.36 755.08 755.08 (Kelvin) 1019.33 1019.33 1051.58 1243.63 1334.07 1334.07 1347.36 1358.80 1358.81 1359.47 1513.03 1554.45 1554.45 1791.41 1890.26 2014.25 2014.26 2146.64 2146.64 3801.43 3801.44 3815.70 5239.58 5242.20 5242.20 Zero-point correction= 0.093606 (Hartree/Particle) Thermal correction to Energy= 0.098821 Thermal correction to Enthalpy= 0.099766 Thermal correction to Gibbs Free Energy= 0.067168 Sum of electronic and zero-point Energies= -242.590982 Sum of electronic and thermal Energies= -242.585766 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.617419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.462 68.607 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.234 14.500 7.185 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.463 0.950 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127276D-30 -30.895253 -71.138948 Total V=0 0.144677D+13 12.160399 28.000354 Vib (Bot) 0.262159D-42 -42.581436 -98.047379 Vib (Bot) 1 0.661857D+00 -0.179236 -0.412705 Vib (Bot) 2 0.661829D+00 -0.179254 -0.412748 Vib (Bot) 3 0.440779D+00 -0.355780 -0.819213 Vib (Bot) 4 0.306210D+00 -0.513981 -1.183486 Vib (Bot) 5 0.306207D+00 -0.513984 -1.183493 Vib (V=0) 0.298000D+01 0.474216 1.091923 Vib (V=0) 1 0.132949D+01 0.123685 0.284796 Vib (V=0) 2 0.132947D+01 0.123678 0.284779 Vib (V=0) 3 0.116655D+01 0.066902 0.154049 Vib (V=0) 4 0.108631D+01 0.035955 0.082790 Vib (V=0) 5 0.108631D+01 0.035955 0.082789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169170D+05 4.228324 9.736077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000001025 0.000000000 2 1 0.000143184 0.000082668 0.000000000 3 1 0.000000888 -0.000000512 0.000000000 4 1 0.000000000 -0.000165335 0.000000000 5 1 -0.000000888 -0.000000512 0.000000000 6 1 -0.000143184 0.000082668 0.000000000 7 5 0.000238345 -0.000137608 0.000000000 8 5 0.000000000 0.000275217 0.000000000 9 5 -0.000238345 -0.000137608 0.000000000 10 7 0.000000000 -0.000068325 0.000000000 11 7 -0.000059171 0.000034162 0.000000000 12 7 0.000059171 0.000034162 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275217 RMS 0.000094758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01370 0.02642 0.03928 Eigenvalues --- 0.03928 0.04347 0.04708 0.04708 0.05457 Eigenvalues --- 0.05457 0.08136 0.08136 0.13850 0.16565 Eigenvalues --- 0.16565 0.17008 0.17467 0.22372 0.32887 Eigenvalues --- 0.32887 0.60017 0.60018 0.71590 0.74182 Eigenvalues --- 0.99792 0.99792 1.15130 1.15130 1.15381 Angle between quadratic step and forces= 26.07 degrees. ClnCor: largest displacement from symmetrization is 4.31D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.99D-15 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.57169 0.00000 0.00000 -0.00015 -0.00015 4.57154 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.32988 0.00014 0.00000 0.00033 0.00033 4.33022 Y2 2.49986 0.00008 0.00000 0.00019 0.00019 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95920 0.00000 0.00000 -0.00013 -0.00013 3.95907 Y3 -2.28584 0.00000 0.00000 0.00008 0.00008 -2.28577 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 -4.99971 -0.00017 0.00000 -0.00039 -0.00039 -5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95920 0.00000 0.00000 0.00013 0.00013 -3.95907 Y5 -2.28584 0.00000 0.00000 0.00008 0.00008 -2.28577 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.32988 -0.00014 0.00000 -0.00033 -0.00033 -4.33022 Y6 2.49986 0.00008 0.00000 0.00019 0.00019 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37457 0.00024 0.00000 0.00027 0.00027 -2.37431 Y7 1.37096 -0.00014 0.00000 -0.00015 -0.00015 1.37081 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -2.74192 0.00028 0.00000 0.00031 0.00031 -2.74161 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37457 -0.00024 0.00000 -0.00027 -0.00027 2.37431 Y9 1.37096 -0.00014 0.00000 -0.00015 -0.00015 1.37081 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66363 -0.00007 0.00000 -0.00015 -0.00015 2.66348 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30677 -0.00006 0.00000 -0.00013 -0.00013 2.30664 Y11 -1.33181 0.00003 0.00000 0.00007 0.00007 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30677 0.00006 0.00000 0.00013 0.00013 -2.30664 Y12 -1.33181 0.00003 0.00000 0.00007 0.00007 -1.33174 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.371617D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d,p)|B3H6N3|LJK16|24- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine frequency and MOs||0,1|H,0.0000002791,2.419234,0.|H,2.2912742 17,1.3228676241,0.|H,2.0951177972,-1.209616956,0.|H,-0.0000003052,-2.6 457352053,0.|H,-2.0951180763,-1.2096164726,0.|H,-2.2912739119,1.322868 1527,0.|B,-1.2565698218,0.7254813086,0.|B,-0.0000001674,-1.4509617559, 0.|B,1.2565699892,0.7254810187,0.|N,0.0000001626,1.409531,0.|N,1.22068 94072,-0.7047653551,0.|N,-1.2206895698,-0.7047650735,0.||Version=EM64W -G09RevD.01|State=1-A1'|HF=-242.6845878|RMSD=2.356e-009|RMSF=9.476e-00 5|ZeroPoint=0.0936059|Thermal=0.0988214|Dipole=0.,0.,0.|DipoleDeriv=0. 1820267,0.,0.,0.,0.1272782,0.,0.,0.,0.2573581,-0.305387,-0.1008206,0., -0.100824,-0.1888742,0.,0.,0.,-0.1248808,0.1409607,0.0237185,0.,0.0236 967,0.168335,0.,0.,0.,0.2573419,-0.1306759,-0.0000193,0.,-0.0000211,-0 .3635765,0.,0.,0.,-0.1248717,0.1409607,-0.0237185,0.,-0.0236967,0.1683 35,0.,0.,0.,0.2573419,-0.305387,0.1008206,0.,0.100824,-0.1888742,0.,0. ,0.,-0.1248808,1.0315606,0.0849601,0.,0.084962,1.1295372,0.,0.,0.,0.35 26129,1.1786547,-0.0000282,0.,-0.0000273,0.9824493,0.,0.,0.,0.3525867, 1.0315606,-0.0849601,0.,-0.084962,1.1295372,0.,0.,0.,0.3526129,-1.3276 223,0.,0.,0.,-0.6486639,0.,0.,0.,-0.4850931,-0.8183737,-0.2939819,0.,- 0.293977,-1.1578023,0.,0.,0.,-0.4850662,-0.8183736,0.2939818,0.,0.2939 769,-1.1578024,0.,0.,0.,-0.4850662|Polar=62.4407752,0.,62.4390775,0.,0 .,27.6376126|PG=D03H [3C2(H1B1.N1H1)]|NImag=0||0.05527507,0.00000005,0 .47301687,0.,0.,0.01850708,0.00066592,-0.00069296,0.,0.19484817,-0.001 53200,0.00120581,0.,0.08743955,0.09388183,0.,0.,-0.00291380,0.,0.,0.02 095043,0.00011785,-0.00035843,0.,0.00010724,-0.00037030,0.,0.36858138, 0.00138723,-0.00047613,0.,-0.00120918,0.00176437,0.,-0.18088753,0.1597 1056,0.,0.,0.00127777,0.,0.,-0.00291377,0.,0.,0.01850708,0.00018133,0. 00000002,0.,0.00003665,-0.00112912,0.,0.00203428,0.00074198,0.,0.04339 855,-0.00000002,0.00003642,0.,-0.00020907,-0.00073603,0.,-0.00009706,- 0.00016255,0.,-0.00000007,0.24533145,0.,0.,-0.00055784,0.,0.,-0.000485 41,0.,0.,-0.00291380,0.,0.,0.02095043,0.00011785,0.00035843,0.,0.00007 265,-0.00006277,0.,-0.00077312,-0.00087283,0.,0.00203402,0.00009675,0. ,0.36858146,-0.00138723,-0.00047613,0.,-0.00006273,0.00014510,0.,0.000 87283,0.00041484,0.,-0.00074212,-0.00016242,0.,0.18088748,0.15971048,0 .,0.,0.00127777,0.,0.,-0.00055784,0.,0.,0.00127777,0.,0.,-0.00291377,0 .,0.,0.01850708,0.00066592,0.00069296,0.,-0.00112258,0.00046013,0.,0.0 0007265,0.00006273,0.,0.00003672,0.00020910,0.,0.00010724,0.00120918,0 .,0.19484813,0.00153200,0.00120581,0.,-0.00046013,0.00042290,0.,0.0000 6277,0.00014510,0.,0.00112893,-0.00073579,0.,0.00037031,0.00176437,0., -0.08743957,0.09388187,0.,0.,-0.00291380,0.,0.,-0.00048551,0.,0.,-0.00 055784,0.,0.,-0.00048531,0.,0.,-0.00291377,0.,0.,0.02095043,0.00699263 ,0.00528261,0.,0.00112741,0.00073049,0.,-0.00017433,-0.00124282,0.,-0. 00419062,0.00145154,0.,0.00245026,-0.02869147,0.,-0.18004771,0.0780829 8,0.,0.55126606,-0.02606929,-0.01106509,0.,0.00452244,-0.00293094,0.,- 0.00124246,-0.00160841,0.,-0.00233917,0.00238521,0.,0.00266065,-0.0065 2419,0.,0.07808349,-0.08988540,0.,-0.01049678,0.53914278,0.,0.,-0.0018 7605,0.,0.,0.00369308,0.,0.,-0.00035624,0.,0.,0.00369298,0.,0.,-0.0018 7599,0.,0.,-0.04286046,0.,0.,0.13265726,-0.00232605,0.00000017,0.,0.00 035689,0.00496468,0.,-0.01555225,-0.01305441,0.,-0.04480391,-0.0000000 2,0.,-0.01555156,0.01305339,0.,0.00035706,-0.00496548,0.,0.02637632,0. 05472749,0.,0.53308312,0.00000052,0.00054331,0.,0.00117397,-0.00216231 ,0.,0.01829772,0.01147832,0.,-0.00000002,-0.22512920,0.,-0.01829850,0. 01147910,0.,-0.00117405,-0.00216195,0.,0.02110204,-0.01741029,0.,-0.00 000114,0.55732572,0.,0.,-0.00035624,0.,0.,0.00369298,0.,0.,-0.00187599 ,0.,0.,-0.04286046,0.,0.,-0.00187605,0.,0.,0.00369296,0.,0.,0.00292277 ,0.,0.,0.13265726,0.00699264,-0.00528262,0.,-0.18004774,-0.07808296,0. ,0.00245026,0.02869147,0.,-0.00419086,-0.00145183,0.,-0.00017433,0.001 24282,0.,0.00112741,-0.00073049,0.,-0.03930331,-0.01681537,0.,0.026373 55,-0.02110326,0.,0.55126607,0.02606928,-0.01106510,0.,-0.07808347,-0. 08988536,0.,-0.00266066,-0.00652419,0.,0.00233941,0.00238681,0.,0.0012 4246,-0.00160841,0.,-0.00452244,-0.00293094,0.,0.01681539,0.04826682,0 .,-0.05472341,-0.01740498,0.,0.01049678,0.53914278,0.,0.,-0.00187605,0 .,0.,-0.04286046,0.,0.,-0.00187600,0.,0.,0.00369310,0.,0.,-0.00035624, 0.,0.,0.00369308,0.,0.,0.00292359,0.,0.,0.00292196,0.,0.,0.13265726,-0 .05933529,-0.00000005,0.,-0.01984956,0.01305618,0.,0.00223350,-0.00114 783,0.,0.00303883,0.00000039,0.,0.00223350,0.00114782,0.,-0.01984956,- 0.01305617,0.,-0.25231561,-0.05049365,0.,-0.04601023,-0.00000027,0.,-0 .25231558,0.05049367,0.,0.59778011,-0.00000005,-0.45491025,0.,-0.01037 817,0.00977977,0.,-0.00068974,-0.00591607,0.,-0.00000008,-0.00064933,0 .,0.00068974,-0.00591607,0.,0.01037818,0.00977977,0.,-0.09762071,-0.13 858398,0.,-0.00000106,0.00294097,0.,0.09762073,-0.13858401,0.,0.000000 02,0.77180809,0.,0.,-0.01930499,0.,0.,0.01118548,0.,0.,0.00436769,0.,0 .,-0.00048839,0.,0.,0.00436769,0.,0.,0.01118548,0.,0.,-0.04747074,0.,0 .,-0.00397937,0.,0.,-0.04747073,0.,0.,0.07160802,-0.00467437,0.0032985 2,0.,0.00353257,-0.02387741,0.,-0.35601647,0.17128900,0.,0.00121283,-0 .00178220,0.,-0.00308299,0.00375921,0.,0.00027285,0.00159686,0.,-0.009 29625,-0.02119577,0.,-0.23115119,-0.10983697,0.,-0.10288452,0.01134187 ,0.,0.02219748,0.03210481,0.,0.72830108,0.00284043,0.00099179,0.,-0.00 044286,-0.01360192,0.,0.17128900,-0.15822907,0.,-0.02521655,-0.0112826 2,0.,0.00421730,-0.00059958,0.,0.00159733,0.00211665,0.,-0.02119655,-0 .03377301,0.,-0.06271288,-0.15975066,0.,-0.03578222,-0.28801733,0.,0.0 4942572,-0.02487422,0.,-0.07535634,0.64128713,0.,0.,0.00436769,0.,0.,0 .01118430,0.,0.,-0.01930499,0.,0.,0.01118548,0.,0.,0.00436769,0.,0.,-0 .00048839,0.,0.,-0.00397937,0.,0.,-0.04747035,0.,0.,-0.04747035,0.,0., 0.00800025,0.,0.,0.07160802,-0.00467437,-0.00329852,0.,0.00027285,-0.0 0159686,0.,-0.00308300,-0.00375921,0.,0.00121269,0.00178225,0.,-0.3560 1655,-0.17128896,0.,0.00353257,0.02387741,0.,-0.10288452,-0.01134191,0 .,-0.23115228,0.10983936,0.,-0.00929624,0.02119576,0.,0.02219746,-0.03 210482,0.,-0.04841005,-0.00866045,0.,0.72830111,-0.00284043,0.00099179 ,0.,-0.00159733,0.00211665,0.,-0.00421730,-0.00059958,0.,0.02521679,-0 .01128204,0.,-0.17128896,-0.15822899,0.,0.00044286,-0.01360192,0.,0.03 578217,-0.28801733,0.,0.06271230,-0.15974731,0.,0.02119655,-0.03377302 ,0.,-0.04942573,-0.02487420,0.,0.00866047,0.04573331,0.,0.07535631,0.6 4128709,0.,0.,0.00436769,0.,0.,-0.00048839,0.,0.,0.00436769,0.,0.,0.01 118430,0.,0.,-0.01930499,0.,0.,0.01118430,0.,0.,-0.04747035,0.,0.,-0.0 4747074,0.,0.,-0.00397937,0.,0.,0.00800025,0.,0.,0.00800025,0.,0.,0.07 160802||0.,-0.00000102,0.,-0.00014318,-0.00008267,0.,-0.00000089,0.000 00051,0.,0.,0.00016534,0.,0.00000089,0.00000051,0.,0.00014318,-0.00008 267,0.,-0.00023834,0.00013761,0.,0.,-0.00027522,0.,0.00023834,0.000137 61,0.,0.,0.00006832,0.,0.00005917,-0.00003416,0.,-0.00005917,-0.000034 16,0.|||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 16:26:46 2018.