Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5212. 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=H:\labs\2ndyearlab\inorganic comp1\Borazine\cel16_borazine_freq_D3H.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 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.09511 -1.20961 0. H -2.29142 1.32295 0. H 0. 2.41923 0. H 2.29142 1.32295 0. H 2.09511 -1.20961 0. H 0. -2.6459 0. B -1.25657 0.72548 0. B 0. -1.45097 0. B 1.25657 0.72548 0. N 0. 1.40948 0. N -1.22065 -0.70474 0. N 1.22065 -0.70474 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 -2.095114 -1.209615 0.000000 2 1 0 -2.291418 1.322951 0.000000 3 1 0 0.000000 2.419229 0.000000 4 1 0 2.291418 1.322951 0.000000 5 1 0 2.095114 -1.209615 0.000000 6 1 0 0.000000 -2.645902 0.000000 7 5 0 -1.256574 0.725483 0.000000 8 5 0 0.000000 -1.450966 0.000000 9 5 0 1.256574 0.725483 0.000000 10 7 0 0.000000 1.409480 0.000000 11 7 0 -1.220645 -0.704740 0.000000 12 7 0 1.220645 -0.704740 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540162 0.000000 3 H 4.190228 2.540162 0.000000 4 H 5.065131 4.582837 2.540162 0.000000 5 H 4.190228 5.065131 4.190228 2.540162 0.000000 6 H 2.540162 4.582837 5.065131 4.582837 2.540162 7 B 2.108970 1.194936 2.108970 3.597946 3.870196 8 B 2.108970 3.597946 3.870196 3.597946 2.108970 9 B 3.870196 3.597946 2.108970 1.194936 2.108970 10 N 3.353977 2.293051 1.009750 2.293051 3.353977 11 N 1.009750 2.293051 3.353977 4.055382 3.353977 12 N 3.353977 4.055382 3.353977 2.293051 1.009750 6 7 8 9 10 6 H 0.000000 7 B 3.597946 0.000000 8 B 1.194936 2.513148 0.000000 9 B 3.597946 2.513148 2.513148 0.000000 10 N 4.055382 1.430674 2.860446 1.430674 0.000000 11 N 2.293052 1.430674 1.430674 2.860446 2.441290 12 N 2.293052 2.860446 1.430674 1.430674 2.441290 11 12 11 N 0.000000 12 N 2.441290 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 2.095114 -1.209615 0.000000 2 1 0 2.291418 1.322951 0.000000 3 1 0 0.000000 2.419229 0.000000 4 1 0 -2.291418 1.322951 0.000000 5 1 0 -2.095114 -1.209615 0.000000 6 1 0 0.000000 -2.645902 0.000000 7 5 0 1.256574 0.725483 0.000000 8 5 0 0.000000 -1.450966 0.000000 9 5 0 -1.256574 0.725483 0.000000 10 7 0 0.000000 1.409480 0.000000 11 7 0 1.220645 -0.704740 0.000000 12 7 0 -1.220645 -0.704740 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684029 5.2684029 2.6342014 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 197.7426766673 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) = -242.684588004 A.U. after 12 cycles NFock= 12 Conv=0.23D-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= 5.92D+00 6.54D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.06D-01 1.38D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.59D-02 1.81D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.67D-04 2.32D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.43D-07 1.28D-04. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.33D-09 8.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 2.43D-12 2.96D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 6.38D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 104 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 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28705 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63677 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88502 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11085 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31038 1.42169 Alpha virt. eigenvalues -- 1.42169 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98911 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49617 2.49617 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31307 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00015 -0.00009 0.00014 -0.00023 0.00002 2 2S -0.00027 0.00016 -0.00033 0.00026 0.00040 3 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00004 4 3PY -0.00004 0.00002 -0.00002 0.00012 0.00034 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 0.00000 0.00017 0.00014 -0.00023 0.00000 12 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 13 3PX -0.00001 0.00000 0.00000 0.00000 0.00056 14 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00051 17 2S 0.00000 0.00000 0.00006 0.00411 0.00031 18 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 19 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 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 0.00000 -0.00001 0.00001 -0.00061 0.00000 27 2S 0.00000 0.00000 0.00006 0.00411 0.00000 28 3PX -0.00001 0.00000 0.00000 0.00000 0.00009 29 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 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 -0.00857 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 -0.00857 0.00102 97 3PX -0.00009 0.00004 0.00009 0.00426 -0.00020 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 -0.00857 -0.00102 112 3PX -0.00009 -0.00004 -0.00009 -0.00426 -0.00020 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 -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 1 1 H 1S 0.00001 0.07131 0.11688 -0.06748 0.15888 2 2S 0.00023 0.00671 0.02434 -0.01405 0.08548 3 3PX -0.00034 -0.00817 -0.01290 0.00747 -0.00723 4 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00030 0.01312 0.01184 0.00683 0.01442 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 -0.00003 0.07131 0.00000 0.13497 0.15888 12 2S -0.00046 0.00671 0.00000 0.02810 0.08548 13 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 14 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00835 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00030 0.01312 -0.01184 0.00683 0.01442 17 2S 0.00018 -0.00098 0.00175 -0.00101 0.00443 18 3PX -0.00011 0.00156 -0.00117 0.00165 0.00190 19 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.07131 -0.11688 -0.06748 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 -0.00059 0.01312 0.00000 -0.01367 0.01442 27 2S -0.00036 -0.00098 0.00000 0.00202 0.00443 28 3PX 0.00000 0.00000 0.00170 0.00000 0.00000 29 3PY 0.00017 0.00180 0.00000 -0.00212 0.00219 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.40529 -0.06918 -0.04655 -0.02688 0.03780 32 2S -0.02308 0.09787 0.06994 0.04038 -0.06510 33 2PX 0.00054 -0.05740 0.00170 -0.07643 0.09691 34 2PY 0.00042 -0.03314 -0.07643 0.08995 0.05595 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00487 0.01731 0.00103 0.00059 -0.04682 37 3PX -0.00169 0.01140 0.01169 0.01316 0.02330 38 3PY -0.00004 0.00658 0.01316 -0.00351 0.01345 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 0.01124 0.01682 -0.01161 0.00323 42 4ZZ 0.00419 -0.00994 -0.00599 -0.00346 0.00479 43 4XY 0.00040 -0.00514 0.00041 -0.01398 -0.01333 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 0.03780 47 2S 0.04615 0.09787 0.00000 -0.08077 -0.06510 48 2PX 0.00000 0.00000 0.13407 0.00000 0.00000 49 2PY 0.00136 0.06627 0.00000 -0.04243 -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 0.00990 56 4YY -0.00778 0.00353 0.00000 0.00119 -0.01675 57 4ZZ -0.00838 -0.00994 0.00000 0.00692 0.00479 58 4XY 0.00000 0.00000 0.02462 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 0.03780 62 2S -0.02308 0.09787 -0.06994 0.04038 -0.06510 63 2PX -0.00054 0.05740 0.00170 0.07643 -0.09691 64 2PY 0.00042 -0.03314 0.07643 0.08995 0.05595 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00487 0.01731 -0.00103 0.00059 -0.04682 67 3PX 0.00169 -0.01140 0.01169 -0.01316 -0.02330 68 3PY -0.00004 0.00658 -0.01316 -0.00351 0.01345 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 0.01124 -0.01682 -0.01161 0.00323 72 4ZZ 0.00419 -0.00994 0.00599 -0.00346 0.00479 73 4XY -0.00040 0.00514 0.00041 0.01398 0.01333 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 0.02937 78 2PX 0.00000 0.00000 0.01843 0.00000 0.00000 79 2PY 0.00013 -0.01631 0.00000 0.03453 0.26458 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00118 0.23338 0.00000 0.35563 0.06460 82 3PX 0.00000 0.00000 0.01459 0.00000 0.00000 83 3PY -0.00079 -0.00787 0.00000 0.01226 0.10383 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 0.02937 93 2PX -0.00017 -0.01413 0.03050 -0.00697 0.22913 94 2PY -0.00017 0.00816 -0.00697 0.02245 -0.13229 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00059 0.23338 0.30798 -0.17781 0.06460 97 3PX 0.00171 -0.00682 0.01284 0.00101 0.08992 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 0.02937 108 2PX 0.00017 0.01413 0.03050 0.00697 -0.22913 109 2PY -0.00017 0.00816 0.00697 0.02245 -0.13229 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00059 0.23338 -0.30798 -0.17781 0.06460 112 3PX -0.00171 0.00682 0.01284 -0.00101 -0.08992 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 -0.43400 -0.43400 -0.43197 1 1 H 1S -0.04738 -0.08206 -0.10425 0.18057 0.00000 2 2S -0.02554 -0.04424 -0.07908 0.13696 0.00000 3 3PX -0.00150 0.00649 0.00427 -0.00340 -0.00563 4 3PY -0.00823 0.00150 0.00153 0.00427 -0.00975 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.05183 0.08977 0.04377 0.07580 0.00000 7 2S -0.01790 0.03100 0.03113 0.05392 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 0.09476 0.00000 0.20850 0.00000 0.00000 12 2S 0.05109 0.00000 0.15815 0.00000 0.00000 13 3PX 0.00000 0.00910 0.00000 0.00400 0.01126 14 3PY -0.00562 0.00000 -0.00587 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.05183 -0.08977 0.04377 -0.07580 0.00000 17 2S -0.01790 -0.03100 0.03113 -0.05392 0.00000 18 3PX -0.00295 -0.00575 0.00111 -0.00392 -0.00063 19 3PY 0.00234 0.00295 -0.00263 0.00111 -0.00108 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.04738 0.08206 -0.10425 -0.18057 0.00000 22 2S -0.02554 0.04424 -0.07908 -0.13696 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 0.10366 0.00000 -0.08753 0.00000 0.00000 27 2S 0.03579 0.00000 -0.06226 0.00000 0.00000 28 3PX 0.00000 -0.00064 0.00000 -0.00199 0.00125 29 3PY 0.00745 0.00000 -0.00456 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.07592 -0.13149 -0.00653 -0.01131 0.00000 32 2S -0.12811 0.22189 0.00968 0.01677 0.00000 33 2PX -0.03012 -0.04386 0.14263 0.06782 -0.12619 34 2PY 0.07863 0.03012 -0.09687 0.14263 0.21857 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.06944 0.12027 0.00290 0.00503 0.00000 37 3PX -0.03574 0.04801 0.02998 0.04528 -0.04340 38 3PY -0.00674 0.03574 0.01066 0.02998 0.07517 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 -0.00528 0.00560 0.02282 -0.01219 -0.01253 42 4ZZ 0.00721 -0.01248 0.00039 0.00068 0.00000 43 4XY 0.00234 -0.00641 0.01246 -0.01291 -0.00836 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 -0.15183 0.00000 0.01306 0.00000 0.00000 47 2S 0.25622 0.00000 -0.01937 0.00000 0.00000 48 2PX 0.00000 -0.09602 0.00000 -0.17922 0.25238 49 2PY 0.02647 0.00000 0.15017 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.13887 0.00000 -0.00581 0.00000 0.00000 52 3PX 0.00000 -0.01390 0.00000 -0.00665 0.08680 53 3PY -0.06864 0.00000 0.06259 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.01085 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 0.13149 -0.00653 0.01131 0.00000 62 2S -0.12811 -0.22189 0.00968 -0.01677 0.00000 63 2PX 0.03012 -0.04386 -0.14263 0.06782 -0.12619 64 2PY 0.07863 -0.03012 -0.09687 -0.14263 -0.21857 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.06944 -0.12027 0.00290 -0.00503 0.00000 67 3PX 0.03574 0.04801 -0.02998 0.04528 -0.04340 68 3PY -0.00674 -0.03574 0.01066 -0.02998 -0.07517 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 -0.00528 -0.00560 0.02282 0.01219 0.01253 72 4ZZ 0.00721 0.01248 0.00039 -0.00068 0.00000 73 4XY -0.00234 -0.00641 -0.01246 -0.01291 -0.00836 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 0.30818 0.00000 0.09111 0.30808 79 2PY 0.14589 0.00000 0.38018 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01004 0.00000 -0.11244 0.00000 0.00000 82 3PX 0.00000 0.13740 0.00000 0.05412 0.09446 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 0.00531 0.00919 -0.01999 0.03462 0.00000 92 2S -0.01464 -0.02535 0.04477 -0.07755 0.00000 93 2PX -0.19662 -0.03237 -0.12517 0.30791 -0.15404 94 2PY -0.19466 0.19662 0.16338 -0.12517 -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 0.13718 -0.04723 98 3PY -0.08291 0.09437 0.08181 -0.04795 -0.08181 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 0.00531 -0.00919 -0.01999 -0.03462 0.00000 107 2S -0.01464 0.02535 0.04477 0.07755 0.00000 108 2PX 0.19662 -0.03237 0.12517 0.30791 -0.15404 109 2PY -0.19466 -0.19662 0.16338 0.12517 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 0.13718 -0.04723 113 3PY -0.08291 -0.09437 0.08181 0.04795 0.08181 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 -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27590 1 1 H 1S -0.04569 0.00000 -0.03588 0.06215 0.00000 2 2S -0.01740 0.00000 -0.02675 0.04634 0.00000 3 3PX 0.00181 0.00000 0.00354 0.00129 0.00000 4 3PY -0.00104 0.00000 0.00538 0.00354 0.00000 5 3PZ 0.00000 0.00847 0.00000 0.00000 0.01274 6 2 H 1S 0.18148 0.00000 -0.11585 -0.20066 0.00000 7 2S 0.17620 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 0.07176 0.00000 0.00000 12 2S -0.01740 0.00000 0.05351 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00742 0.00000 14 3PY 0.00209 0.00000 -0.00075 0.00000 0.00000 15 3PZ 0.00000 0.00847 0.00000 0.00000 0.00000 16 4 H 1S 0.18148 0.00000 -0.11585 0.20066 0.00000 17 2S 0.17620 0.00000 -0.15654 0.27114 0.00000 18 3PX 0.00685 0.00000 -0.00359 0.00468 0.00000 19 3PY -0.00395 0.00000 0.00053 -0.00359 0.00000 20 3PZ 0.00000 0.00260 0.00000 0.00000 -0.00281 21 5 H 1S -0.04569 0.00000 -0.03588 -0.06215 0.00000 22 2S -0.01740 0.00000 -0.02675 -0.04634 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 0.18148 0.00000 0.23170 0.00000 0.00000 27 2S 0.17620 0.00000 0.31309 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 -0.00154 0.00000 29 3PY 0.00790 0.00000 0.00675 0.00000 0.00000 30 3PZ 0.00000 0.00260 0.00000 0.00000 0.00000 31 7 B 1S -0.07273 0.00000 0.00659 0.01142 0.00000 32 2S 0.11755 0.00000 -0.00144 -0.00249 0.00000 33 2PX 0.15565 0.00000 -0.05654 -0.26136 0.00000 34 2PY 0.08987 0.00000 -0.19607 -0.05654 0.00000 35 2PZ 0.00000 0.15866 0.00000 0.00000 0.14940 36 3S 0.12205 0.00000 -0.01800 -0.03117 0.00000 37 3PX 0.03922 0.00000 0.01321 -0.01925 0.00000 38 3PY 0.02265 0.00000 -0.03451 0.01321 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 0.01293 0.00608 0.00000 42 4ZZ -0.00227 0.00000 -0.00182 -0.00315 0.00000 43 4XY 0.01018 0.00000 -0.00910 -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 -0.01319 0.00000 0.00000 47 2S 0.11755 0.00000 0.00287 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 -0.16342 0.00000 49 2PY -0.17973 0.00000 -0.29400 0.00000 0.00000 50 2PZ 0.00000 0.15866 0.00000 0.00000 0.00000 51 3S 0.12205 0.00000 0.03600 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.04214 0.00000 53 3PY -0.04529 0.00000 -0.01162 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 0.00989 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 -0.01142 0.00000 62 2S 0.11755 0.00000 -0.00144 0.00249 0.00000 63 2PX -0.15565 0.00000 0.05654 -0.26136 0.00000 64 2PY 0.08987 0.00000 -0.19607 0.05654 0.00000 65 2PZ 0.00000 0.15866 0.00000 0.00000 -0.14940 66 3S 0.12205 0.00000 -0.01800 0.03117 0.00000 67 3PX -0.03922 0.00000 -0.01321 -0.01925 0.00000 68 3PY 0.02265 0.00000 -0.03451 -0.01321 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 0.01293 -0.00608 0.00000 72 4ZZ -0.00227 0.00000 -0.00182 0.00315 0.00000 73 4XY -0.01018 0.00000 0.00910 -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 -0.05830 0.00000 0.00449 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.27997 0.00000 79 2PY -0.02465 0.00000 0.08564 0.00000 0.00000 80 2PZ 0.00000 0.27555 0.00000 0.00000 0.00000 81 3S -0.08089 0.00000 0.04179 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.13260 0.00000 83 3PY -0.02474 0.00000 0.04888 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 0.00138 -0.00240 0.00000 92 2S -0.05830 0.00000 -0.00225 0.00389 0.00000 93 2PX -0.02135 0.00000 0.08415 0.13422 0.00000 94 2PY 0.01232 0.00000 0.23139 0.08415 0.00000 95 2PZ 0.00000 0.27555 0.00000 0.00000 0.39706 96 3S -0.08089 0.00000 -0.02089 0.03619 0.00000 97 3PX -0.02143 0.00000 0.03625 0.06981 0.00000 98 3PY 0.01237 0.00000 0.11167 0.03625 0.00000 99 3PZ 0.00000 0.18253 0.00000 0.00000 0.31339 100 4XX -0.00234 0.00000 -0.00710 0.00163 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 0.00138 0.00240 0.00000 107 2S -0.05830 0.00000 -0.00225 -0.00389 0.00000 108 2PX 0.02135 0.00000 -0.08415 0.13422 0.00000 109 2PY 0.01232 0.00000 0.23139 -0.08415 0.00000 110 2PZ 0.00000 0.27555 0.00000 0.00000 -0.39706 111 3S -0.08089 0.00000 -0.02089 -0.03619 0.00000 112 3PX 0.02143 0.00000 -0.03625 0.06981 0.00000 113 3PY 0.01237 0.00000 0.11167 -0.03625 0.00000 114 3PZ 0.00000 0.18253 0.00000 0.00000 -0.31339 115 4XX -0.00234 0.00000 -0.00710 -0.00163 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 -- -0.27590 0.02422 0.02422 0.08953 0.11824 1 1 H 1S 0.00000 0.00000 0.00000 0.10134 -0.05340 2 2S 0.00000 0.00000 0.00000 0.94647 -1.10812 3 3PX 0.00000 0.00000 0.00000 0.00627 -0.00316 4 3PY 0.00000 0.00000 0.00000 -0.00362 0.00535 5 3PZ -0.00735 -0.00407 -0.00705 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 -0.00058 0.01420 7 2S 0.00000 0.00000 0.00000 0.21369 0.01289 8 3PX 0.00000 0.00000 0.00000 0.00256 -0.00254 9 3PY 0.00000 0.00000 0.00000 0.00148 0.00284 10 3PZ 0.00162 -0.00755 0.01308 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 0.10134 0.00000 12 2S 0.00000 0.00000 0.00000 0.94647 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00611 14 3PY 0.00000 0.00000 0.00000 0.00724 0.00000 15 3PZ 0.01471 0.00814 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 -0.00058 -0.01420 17 2S 0.00000 0.00000 0.00000 0.21369 -0.01289 18 3PX 0.00000 0.00000 0.00000 -0.00256 -0.00254 19 3PY 0.00000 0.00000 0.00000 0.00148 -0.00284 20 3PZ 0.00162 -0.00755 -0.01308 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.10134 0.05340 22 2S 0.00000 0.00000 0.00000 0.94647 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 -0.00058 0.00000 27 2S 0.00000 0.00000 0.00000 0.21369 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 -0.00747 29 3PY 0.00000 0.00000 0.00000 -0.00295 0.00000 30 3PZ -0.00324 0.01511 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00000 0.00643 0.02040 32 2S 0.00000 0.00000 0.00000 -0.06736 -0.02358 33 2PX 0.00000 0.00000 0.00000 -0.09622 0.07122 34 2PY 0.00000 0.00000 0.00000 -0.05555 0.07531 35 2PZ 0.08626 -0.20900 0.36200 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.09007 -0.02381 37 3PX 0.00000 0.00000 0.00000 -0.06941 -0.17612 38 3PY 0.00000 0.00000 0.00000 -0.04008 0.20197 39 3PZ 0.04952 -0.29181 0.50543 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00344 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 0.01351 -0.00356 44 4XZ -0.01668 -0.01380 0.00264 0.00000 0.00000 45 4YZ 0.01963 0.01330 0.01380 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00000 0.00643 0.00000 47 2S 0.00000 0.00000 0.00000 -0.06736 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 -0.05922 49 2PY 0.00000 0.00000 0.00000 0.11111 0.00000 50 2PZ -0.17252 0.41800 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 -0.09007 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 -0.52595 53 3PY 0.00000 0.00000 0.00000 0.08015 0.00000 54 3PZ -0.09904 0.58362 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 0.00643 -0.02040 62 2S 0.00000 0.00000 0.00000 -0.06736 0.02358 63 2PX 0.00000 0.00000 0.00000 0.09622 0.07122 64 2PY 0.00000 0.00000 0.00000 -0.05555 -0.07531 65 2PZ 0.08626 -0.20900 -0.36200 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.09007 0.02381 67 3PX 0.00000 0.00000 0.00000 0.06941 -0.17612 68 3PY 0.00000 0.00000 0.00000 -0.04008 -0.20197 69 3PZ 0.04952 -0.29181 -0.50543 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00344 -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 -0.01351 -0.00356 74 4XZ 0.01668 0.01380 0.00264 0.00000 0.00000 75 4YZ 0.01963 0.01330 -0.01380 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 0.05882 0.00000 77 2S 0.00000 0.00000 0.00000 -0.10671 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.01955 79 2PY 0.00000 0.00000 0.00000 -0.11329 0.00000 80 2PZ 0.45848 0.23625 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 -0.69417 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.05927 83 3PY 0.00000 0.00000 0.00000 -0.35500 0.00000 84 3PZ 0.36187 0.32879 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.00109 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 0.05882 -0.07460 92 2S 0.00000 0.00000 0.00000 -0.10671 0.08944 93 2PX 0.00000 0.00000 0.00000 -0.09811 0.18142 94 2PY 0.00000 0.00000 0.00000 0.05664 -0.09345 95 2PZ -0.22924 -0.11813 -0.20460 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.69417 1.21642 97 3PX 0.00000 0.00000 0.00000 -0.30744 0.42994 98 3PY 0.00000 0.00000 0.00000 0.17750 -0.28245 99 3PZ -0.18094 -0.16440 -0.28474 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.02057 -0.01550 101 4YY 0.00000 0.00000 0.00000 0.00613 -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 0.05882 0.07460 107 2S 0.00000 0.00000 0.00000 -0.10671 -0.08944 108 2PX 0.00000 0.00000 0.00000 0.09811 0.18142 109 2PY 0.00000 0.00000 0.00000 0.05664 0.09345 110 2PZ -0.22924 -0.11813 0.20460 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.69417 -1.21642 112 3PX 0.00000 0.00000 0.00000 0.30744 0.42994 113 3PY 0.00000 0.00000 0.00000 0.17750 0.28245 114 3PZ -0.18094 -0.16440 0.28474 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.02057 0.01550 116 4YY 0.00000 0.00000 0.00000 0.00613 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 -- 0.11824 0.12497 0.16904 0.19643 0.19643 1 1 H 1S 0.03083 0.00000 -0.02425 -0.04666 -0.08082 2 2S 0.63977 0.00000 -0.05308 -0.32165 -0.55711 3 3PX 0.00535 0.00000 0.00473 0.00084 -0.00401 4 3PY 0.00302 0.00000 -0.00273 0.00499 -0.00084 5 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 6 2 H 1S 0.00820 0.00000 -0.07668 0.02964 -0.05134 7 2S 0.00744 0.00000 -0.82892 0.61009 -1.05671 8 3PX 0.00284 0.00000 -0.00276 0.00886 -0.00174 9 3PY -0.00582 0.00000 -0.00160 -0.00848 -0.00886 10 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 11 3 H 1S -0.06166 0.00000 -0.02425 0.09332 0.00000 12 2S -1.27954 0.00000 -0.05308 0.64330 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 -0.00547 14 3PY -0.00625 0.00000 0.00546 0.00353 0.00000 15 3PZ 0.00000 -0.00995 0.00000 0.00000 0.00000 16 4 H 1S 0.00820 0.00000 -0.07668 0.02964 0.05134 17 2S 0.00744 0.00000 -0.82892 0.61009 1.05671 18 3PX -0.00284 0.00000 0.00276 -0.00886 -0.00174 19 3PY -0.00582 0.00000 -0.00160 -0.00848 0.00886 20 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 21 5 H 1S 0.03083 0.00000 -0.02425 -0.04666 0.08082 22 2S 0.63977 0.00000 -0.05308 -0.32165 0.55711 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 -0.01640 0.00000 -0.07668 -0.05928 0.00000 27 2S -0.01488 0.00000 -0.82892 -1.22018 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.01359 29 3PY -0.00090 0.00000 0.00319 0.00686 0.00000 30 3PZ 0.00000 0.01169 0.00000 0.00000 0.00000 31 7 B 1S 0.01178 0.00000 -0.07368 0.04351 -0.07536 32 2S -0.01361 0.00000 -0.03056 -0.04625 0.08011 33 2PX 0.07531 0.00000 0.07160 -0.01313 0.19759 34 2PY -0.01574 0.00000 0.04134 -0.18243 0.01313 35 2PZ 0.00000 0.20596 0.00000 0.00000 0.00000 36 3S -0.01375 0.00000 1.60986 -0.70652 1.22374 37 3PX 0.20197 0.00000 -0.07478 0.24286 0.48607 38 3PY -0.40934 0.00000 -0.04318 -0.76651 -0.24286 39 3PZ 0.00000 0.52687 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 -0.02204 0.00091 42 4ZZ -0.00377 0.00000 0.01933 -0.01030 0.01784 43 4XY -0.00618 0.00000 -0.00605 -0.00690 -0.01289 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 -0.02356 0.00000 -0.07368 -0.08702 0.00000 47 2S 0.02723 0.00000 -0.03056 0.09250 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.17485 49 2PY 0.11471 0.00000 -0.08268 -0.20517 0.00000 50 2PZ 0.00000 0.20596 0.00000 0.00000 0.00000 51 3S 0.02749 0.00000 1.60986 1.41305 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.90673 53 3PY -0.05951 0.00000 0.08635 -0.34585 0.00000 54 3PZ 0.00000 0.52687 0.00000 0.00000 0.00000 55 4XX -0.01363 0.00000 0.00734 0.01566 0.00000 56 4YY -0.00127 0.00000 -0.00477 0.00023 0.00000 57 4ZZ 0.00754 0.00000 0.01933 0.02060 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 -0.07368 0.04351 0.07536 62 2S -0.01361 0.00000 -0.03056 -0.04625 -0.08011 63 2PX -0.07531 0.00000 -0.07160 0.01313 0.19759 64 2PY -0.01574 0.00000 0.04134 -0.18243 -0.01313 65 2PZ 0.00000 0.20596 0.00000 0.00000 0.00000 66 3S -0.01375 0.00000 1.60986 -0.70652 -1.22374 67 3PX -0.20197 0.00000 0.07478 -0.24286 0.48607 68 3PY -0.40934 0.00000 -0.04318 -0.76651 0.24286 69 3PZ 0.00000 0.52687 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 -0.02204 -0.00091 72 4ZZ -0.00377 0.00000 0.01933 -0.01030 -0.01784 73 4XY 0.00618 0.00000 0.00605 0.00690 -0.01289 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 0.10328 0.00000 -0.06508 0.06828 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 -0.02041 79 2PY 0.23538 0.00000 0.03336 -0.14846 0.00000 80 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 81 3S 1.40460 0.00000 -1.07960 0.93680 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.06941 83 3PY 0.59301 0.00000 0.36596 -0.37718 0.00000 84 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 85 4XX -0.02885 0.00000 0.01687 -0.03603 0.00000 86 4YY -0.02185 0.00000 0.00505 0.01212 0.00000 87 4ZZ -0.03039 0.00000 0.04144 -0.02289 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00311 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 -0.06508 -0.03414 -0.05913 93 2PX -0.09345 0.00000 0.02889 0.07312 0.10624 94 2PY 0.07351 0.00000 -0.01668 -0.02180 -0.07312 95 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 96 3S -0.70230 0.00000 -1.07960 -0.46840 -0.81129 97 3PX -0.28245 0.00000 0.31693 0.19338 0.26553 98 3PY 0.10380 0.00000 -0.18298 -0.04224 -0.19338 99 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 100 4XX 0.02036 0.00000 0.00801 -0.00206 0.00110 101 4YY 0.00499 0.00000 0.01392 0.01402 0.01961 102 4ZZ 0.01519 0.00000 0.04144 0.01145 0.01983 103 4XY 0.00745 0.00000 0.00591 0.01069 0.02163 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 -0.06508 -0.03414 0.05913 108 2PX 0.09345 0.00000 -0.02889 -0.07312 0.10624 109 2PY 0.07351 0.00000 -0.01668 -0.02180 0.07312 110 2PZ 0.00000 -0.27821 0.00000 0.00000 0.00000 111 3S -0.70230 0.00000 -1.07960 -0.46840 0.81129 112 3PX 0.28245 0.00000 -0.31693 -0.19338 0.26553 113 3PY 0.10380 0.00000 -0.18298 -0.04224 0.19338 114 3PZ 0.00000 -0.42568 0.00000 0.00000 0.00000 115 4XX 0.02036 0.00000 0.00801 -0.00206 -0.00110 116 4YY 0.00499 0.00000 0.01392 0.01402 -0.01961 117 4ZZ 0.01519 0.00000 0.04144 0.01145 -0.01983 118 4XY -0.00745 0.00000 -0.00591 -0.01069 0.02163 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 -- 0.24252 0.27182 0.27182 0.28705 0.34562 1 1 H 1S 0.00000 0.03778 0.06544 0.02471 0.04005 2 2S 0.00000 0.37654 0.65218 -0.60875 -0.16467 3 3PX -0.00943 -0.00154 0.00652 0.00679 0.01517 4 3PY -0.01634 -0.00830 0.00154 -0.00392 0.01592 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.01474 -0.02553 0.01422 -0.00783 7 2S 0.00000 0.76910 -1.33211 1.09635 -0.58120 8 3PX -0.00535 -0.00499 -0.00780 0.00826 -0.00571 9 3PY 0.00927 0.01356 0.00499 0.00477 0.00301 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.07556 0.00000 0.02471 -0.08009 12 2S 0.00000 -0.75308 0.00000 -0.60875 0.32935 13 3PX 0.01886 0.00000 0.00919 0.00000 0.00000 14 3PY 0.00000 -0.00563 0.00000 0.00784 -0.01034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.01474 0.02553 0.01422 -0.00783 17 2S 0.00000 0.76910 1.33211 1.09635 -0.58120 18 3PX -0.00535 0.00499 -0.00780 -0.00826 0.00571 19 3PY -0.00927 0.01356 -0.00499 0.00477 0.00301 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.03778 -0.06544 0.02471 0.04005 22 2S 0.00000 0.37654 -0.65218 -0.60875 -0.16467 23 3PX -0.00943 0.00154 0.00652 -0.00679 -0.01517 24 3PY 0.01634 -0.00830 -0.00154 -0.00392 0.01592 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.02948 0.00000 0.01422 0.01567 27 2S 0.00000 -1.53819 0.00000 1.09635 1.16240 28 3PX 0.01071 0.00000 -0.01644 0.00000 0.00000 29 3PY 0.00000 0.00492 0.00000 -0.00954 -0.00688 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.02370 -0.04106 0.04000 0.04713 32 2S 0.00000 0.02418 -0.04188 -0.27227 -0.00377 33 2PX 0.01819 -0.15255 0.16442 -0.14806 0.05425 34 2PY -0.03150 0.01173 0.15255 -0.08548 0.27192 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.82504 1.42901 0.46640 -1.16523 37 3PX -0.81250 -0.92331 0.26500 -1.12834 0.84624 38 3PY 1.40729 0.80115 0.92331 -0.65144 0.88007 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00079 -0.02111 0.00279 0.00474 -0.01726 41 4YY 0.00079 0.01128 0.01423 -0.00619 0.00819 42 4ZZ 0.00000 -0.00678 0.01174 0.00638 -0.02012 43 4XY 0.00053 0.00661 0.01107 0.01093 -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 -0.04741 0.00000 0.04000 -0.09426 47 2S 0.00000 -0.04835 0.00000 -0.27227 0.00753 48 2PX -0.03637 0.00000 -0.09981 0.00000 0.00000 49 2PY 0.00000 -0.25249 0.00000 0.17096 0.36589 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 1.65007 0.00000 0.46640 2.33046 52 3PX 1.62499 0.00000 -1.33423 0.00000 0.00000 53 3PY 0.00000 -0.79808 0.00000 1.30289 2.34579 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00355 0.00000 -0.01165 -0.00969 56 4YY 0.00000 0.01611 0.00000 0.01021 0.02782 57 4ZZ 0.00000 0.01356 0.00000 0.00638 0.04024 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 0.02370 0.04106 0.04000 0.04713 62 2S 0.00000 0.02418 0.04188 -0.27227 -0.00377 63 2PX 0.01819 0.15255 0.16442 0.14806 -0.05425 64 2PY 0.03150 0.01173 -0.15255 -0.08548 0.27192 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.82504 -1.42901 0.46640 -1.16523 67 3PX -0.81250 0.92331 0.26500 1.12834 -0.84624 68 3PY -1.40729 0.80115 -0.92331 -0.65144 0.88007 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00079 -0.02111 -0.00279 0.00474 -0.01726 71 4YY -0.00079 0.01128 -0.01423 -0.00619 0.00819 72 4ZZ 0.00000 -0.00678 -0.01174 0.00638 -0.02012 73 4XY 0.00053 -0.00661 0.01107 -0.01093 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 0.02416 0.00000 0.03216 -0.03509 77 2S 0.00000 0.01308 0.00000 0.01518 0.03721 78 2PX -0.15569 0.00000 -0.21722 0.00000 0.00000 79 2PY 0.00000 0.13401 0.00000 0.12424 -0.12113 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.77275 0.00000 -0.97186 0.79872 82 3PX -0.78535 0.00000 -0.66213 0.00000 0.00000 83 3PY 0.00000 0.39156 0.00000 0.90257 -0.63412 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.02714 0.00000 -0.01790 0.03157 86 4YY 0.00000 0.00569 0.00000 0.03688 -0.03764 87 4ZZ 0.00000 0.01380 0.00000 0.03854 -0.02053 88 4XY 0.02597 0.00000 0.02175 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 -0.01208 -0.02092 0.03216 0.01755 92 2S 0.00000 -0.00654 -0.01133 0.01518 -0.01861 93 2PX 0.07785 0.03603 -0.15481 0.10760 0.15741 94 2PY 0.13483 0.19642 -0.03603 -0.06212 0.15151 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.38637 0.66922 -0.97186 -0.39936 97 3PX 0.39267 0.11716 -0.45920 0.78165 0.77141 98 3PY 0.68013 0.59449 -0.11716 -0.45128 0.70200 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.01948 -0.01966 -0.00141 0.02319 0.04202 101 4YY 0.01948 0.00324 -0.02702 -0.00420 -0.03899 102 4ZZ 0.00000 -0.00690 -0.01195 0.03854 0.01027 103 4XY -0.01299 -0.01478 -0.00385 -0.02739 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 -0.01208 0.02092 0.03216 0.01755 107 2S 0.00000 -0.00654 0.01133 0.01518 -0.01861 108 2PX 0.07785 -0.03603 -0.15481 -0.10760 -0.15741 109 2PY -0.13483 0.19642 0.03603 -0.06212 0.15151 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.38637 -0.66922 -0.97186 -0.39936 112 3PX 0.39267 -0.11716 -0.45920 -0.78165 -0.77141 113 3PY -0.68013 0.59449 0.11716 -0.45128 0.70200 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.01948 -0.01966 0.00141 0.02319 0.04202 116 4YY -0.01948 0.00324 0.02702 -0.00420 -0.03899 117 4ZZ 0.00000 -0.00690 0.01195 0.03854 0.01027 118 4XY -0.01299 0.01478 -0.00385 0.02739 -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 -- 0.34562 0.42109 0.45497 0.45497 0.47913 1 1 H 1S 0.06936 0.00000 0.03590 -0.06218 0.00000 2 2S -0.28522 0.00000 0.05125 -0.08877 0.00000 3 3PX 0.00159 0.00000 0.02085 -0.00298 0.00000 4 3PY -0.01517 0.00000 0.02109 0.02085 0.00000 5 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00525 6 2 H 1S 0.01357 0.00000 -0.15572 -0.26971 0.00000 7 2S 1.00667 0.00000 -0.46457 -0.80466 0.00000 8 3PX 0.00358 0.00000 0.00737 0.01681 0.00000 9 3PY 0.00571 0.00000 0.00830 0.00737 0.00000 10 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 11 3 H 1S 0.00000 0.00000 -0.07180 0.00000 0.00000 12 2S 0.00000 0.00000 -0.10251 0.00000 0.00000 13 3PX -0.02468 0.00000 0.00000 0.03313 0.00000 14 3PY 0.00000 0.00000 -0.01502 0.00000 0.00000 15 3PZ 0.00000 -0.01310 0.00000 0.00000 -0.01050 16 4 H 1S -0.01357 0.00000 -0.15572 0.26971 0.00000 17 2S -1.00667 0.00000 -0.46457 0.80466 0.00000 18 3PX 0.00358 0.00000 -0.00737 0.01681 0.00000 19 3PY -0.00571 0.00000 0.00830 -0.00737 0.00000 20 3PZ 0.00000 0.01140 0.00000 0.00000 -0.00165 21 5 H 1S -0.06936 0.00000 0.03590 0.06218 0.00000 22 2S 0.28522 0.00000 0.05125 0.08877 0.00000 23 3PX 0.00159 0.00000 -0.02085 -0.00298 0.00000 24 3PY 0.01517 0.00000 0.02109 -0.02085 0.00000 25 3PZ 0.00000 -0.01310 0.00000 0.00000 0.00525 26 6 H 1S 0.00000 0.00000 0.31144 0.00000 0.00000 27 2S 0.00000 0.00000 0.92914 0.00000 0.00000 28 3PX -0.00630 0.00000 0.00000 0.00404 0.00000 29 3PY 0.00000 0.00000 0.02107 0.00000 0.00000 30 3PZ 0.00000 0.01140 0.00000 0.00000 0.00330 31 7 B 1S -0.08163 0.00000 -0.00430 -0.00746 0.00000 32 2S 0.00652 0.00000 -0.38574 -0.66813 0.00000 33 2PX -0.33457 0.00000 -0.30522 -0.35323 0.00000 34 2PY -0.05425 0.00000 -0.00079 -0.30522 0.00000 35 2PZ 0.00000 0.67325 0.00000 0.00000 0.46743 36 3S 2.01824 0.00000 0.69379 1.20168 0.00000 37 3PX -1.85722 0.00000 0.81216 1.20909 0.00000 38 3PY -0.84624 0.00000 0.27128 0.81216 0.00000 39 3PZ 0.00000 -0.59886 0.00000 0.00000 -0.57134 40 4XX 0.01133 0.00000 -0.06670 -0.06002 0.00000 41 4YY 0.00437 0.00000 -0.00444 -0.06320 0.00000 42 4ZZ 0.03485 0.00000 0.00899 0.01557 0.00000 43 4XY 0.01933 0.00000 0.00184 -0.03382 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 0.77149 0.00000 0.00000 48 2PX -0.24060 0.00000 0.00000 0.17542 0.00000 49 2PY 0.00000 0.00000 -0.52944 0.00000 0.00000 50 2PZ 0.00000 0.67325 0.00000 0.00000 -0.93486 51 3S 0.00000 0.00000 -1.38758 0.00000 0.00000 52 3PX -0.39149 0.00000 0.00000 -0.19762 0.00000 53 3PY 0.00000 0.00000 1.67799 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 0.09951 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.01798 0.00000 0.00000 58 4XY 0.01237 0.00000 0.00000 -0.03700 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 0.08163 0.00000 -0.00430 0.00746 0.00000 62 2S -0.00652 0.00000 -0.38574 0.66813 0.00000 63 2PX -0.33457 0.00000 0.30522 -0.35323 0.00000 64 2PY 0.05425 0.00000 -0.00079 0.30522 0.00000 65 2PZ 0.00000 0.67325 0.00000 0.00000 0.46743 66 3S -2.01824 0.00000 0.69379 -1.20168 0.00000 67 3PX -1.85722 0.00000 -0.81216 1.20909 0.00000 68 3PY 0.84624 0.00000 0.27128 -0.81216 0.00000 69 3PZ 0.00000 -0.59886 0.00000 0.00000 -0.57134 70 4XX -0.01133 0.00000 -0.06670 0.06002 0.00000 71 4YY -0.00437 0.00000 -0.00444 0.06320 0.00000 72 4ZZ -0.03485 0.00000 0.00899 -0.01557 0.00000 73 4XY 0.01933 0.00000 -0.00184 -0.03382 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 -0.09796 0.00000 0.00000 78 2PX -0.24239 0.00000 0.00000 -0.05383 0.00000 79 2PY 0.00000 0.00000 0.09557 0.00000 0.00000 80 2PZ 0.00000 -0.01343 0.00000 0.00000 0.05135 81 3S 0.00000 0.00000 0.34978 0.00000 0.00000 82 3PX -1.14737 0.00000 0.00000 -0.12686 0.00000 83 3PY 0.00000 0.00000 -0.09668 0.00000 0.00000 84 3PZ 0.00000 0.11945 0.00000 0.00000 0.09160 85 4XX 0.00000 0.00000 0.02283 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.03368 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.01392 0.00000 0.00000 88 4XY -0.04904 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 -0.00247 0.00427 0.00000 92 2S -0.03223 0.00000 0.04898 -0.08483 0.00000 93 2PX 0.03025 0.00000 -0.06469 0.05822 0.00000 94 2PY -0.15741 0.00000 -0.01648 -0.06469 0.00000 95 2PZ 0.00000 -0.01343 0.00000 0.00000 -0.02567 96 3S -0.69171 0.00000 -0.17489 0.30292 0.00000 97 3PX 0.18874 0.00000 -0.01307 -0.10422 0.00000 98 3PY -0.77141 0.00000 -0.11931 -0.01307 0.00000 99 3PZ 0.00000 0.11945 0.00000 0.00000 -0.04580 100 4XX -0.00078 0.00000 0.01019 -0.01669 0.00000 101 4YY 0.00603 0.00000 -0.00477 0.00730 0.00000 102 4ZZ 0.01778 0.00000 0.00696 -0.01206 0.00000 103 4XY -0.04223 0.00000 -0.01385 0.02463 0.00000 104 4XZ 0.00000 -0.02332 0.00000 0.00000 0.03434 105 4YZ 0.00000 0.01347 0.00000 0.00000 0.02800 106 12 N 1S -0.03039 0.00000 -0.00247 -0.00427 0.00000 107 2S 0.03223 0.00000 0.04898 0.08483 0.00000 108 2PX 0.03025 0.00000 0.06469 0.05822 0.00000 109 2PY 0.15741 0.00000 -0.01648 0.06469 0.00000 110 2PZ 0.00000 -0.01343 0.00000 0.00000 -0.02567 111 3S 0.69171 0.00000 -0.17489 -0.30292 0.00000 112 3PX 0.18874 0.00000 0.01307 -0.10422 0.00000 113 3PY 0.77141 0.00000 -0.11931 0.01307 0.00000 114 3PZ 0.00000 0.11945 0.00000 0.00000 -0.04580 115 4XX 0.00078 0.00000 0.01019 0.01669 0.00000 116 4YY -0.00603 0.00000 -0.00477 -0.00730 0.00000 117 4ZZ -0.01778 0.00000 0.00696 0.01206 0.00000 118 4XY -0.04223 0.00000 0.01385 0.02463 0.00000 119 4XZ 0.00000 0.02332 0.00000 0.00000 -0.03434 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 -- 0.47913 0.50084 0.55303 0.55303 0.63677 1 1 H 1S 0.00000 -0.21796 0.06854 -0.11872 -0.19149 2 2S 0.00000 -0.02049 0.15218 -0.26359 0.13927 3 3PX 0.00000 -0.01839 0.01131 -0.01766 -0.00033 4 3PY 0.00000 0.01062 -0.00460 0.01131 0.00019 5 3PZ 0.00910 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 -0.25286 -0.00733 -0.01270 0.15061 7 2S 0.00000 -0.28063 -0.10250 -0.17754 0.01804 8 3PX 0.00000 0.00689 0.00366 -0.00800 -0.00157 9 3PY 0.00000 0.00398 -0.01223 0.00366 -0.00090 10 3PZ 0.00286 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.21796 -0.13709 0.00000 -0.19149 12 2S 0.00000 -0.02049 -0.30437 0.00000 0.13927 13 3PX 0.00000 0.00000 0.00000 0.00193 0.00000 14 3PY 0.00000 -0.02124 -0.02419 0.00000 -0.00038 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.25286 -0.00733 0.01270 0.15061 17 2S 0.00000 -0.28063 -0.10250 0.17754 0.01804 18 3PX 0.00000 -0.00689 -0.00366 -0.00800 0.00157 19 3PY 0.00000 0.00398 -0.01223 -0.00366 -0.00090 20 3PZ -0.00286 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.21796 0.06854 0.11872 -0.19149 22 2S 0.00000 -0.02049 0.15218 0.26359 0.13927 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 -0.00910 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.25286 0.01466 0.00000 0.15061 27 2S 0.00000 -0.28063 0.20501 0.00000 0.01804 28 3PX 0.00000 0.00000 0.00000 -0.01434 0.00000 29 3PY 0.00000 -0.00796 -0.00588 0.00000 0.00181 30 3PZ 0.00000 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 -0.50170 -0.36774 -0.63695 -0.48445 33 2PX 0.00000 -0.28709 0.46133 -0.02194 0.34453 34 2PY 0.00000 -0.16575 -0.55464 0.46133 0.19892 35 2PZ -0.80961 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.92078 0.33380 0.57816 0.39634 37 3PX 0.00000 0.61950 -0.45519 0.30517 -0.47097 38 3PY 0.00000 0.35767 0.83077 -0.45519 -0.27192 39 3PZ 0.98959 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.07718 0.06967 -0.07278 0.03821 41 4YY 0.00000 -0.01093 -0.08838 0.04037 0.04754 42 4ZZ 0.00000 0.00384 -0.01039 -0.01800 -0.07304 43 4XY 0.00000 -0.06625 -0.06533 0.01582 -0.00933 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 -0.02219 0.00000 0.08314 47 2S 0.00000 -0.50170 0.73548 0.00000 -0.48445 48 2PX 0.00000 0.00000 0.00000 -0.82099 0.00000 49 2PY 0.00000 0.33150 0.24441 0.00000 -0.39783 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.92078 -0.66760 0.00000 0.39634 52 3PX 0.00000 0.00000 0.00000 1.09357 0.00000 53 3PY 0.00000 -0.71533 0.04236 0.00000 0.54383 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 -0.11031 0.03768 0.00000 0.03354 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 0.00920 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 -0.50170 -0.36774 0.63695 -0.48445 63 2PX 0.00000 0.28709 -0.46133 -0.02194 -0.34453 64 2PY 0.00000 -0.16575 -0.55464 -0.46133 0.19892 65 2PZ 0.80961 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.92078 0.33380 -0.57816 0.39634 67 3PX 0.00000 -0.61950 0.45519 0.30517 0.47097 68 3PY 0.00000 0.35767 0.83077 0.45519 -0.27192 69 3PZ -0.98959 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.07718 0.06967 0.07278 0.03821 71 4YY 0.00000 -0.01093 -0.08838 -0.04037 0.04754 72 4ZZ 0.00000 0.00384 -0.01039 0.01800 -0.07304 73 4XY 0.00000 0.06625 0.06533 0.01582 0.00933 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 -0.01481 -0.05579 0.00000 -0.03830 77 2S 0.00000 0.06854 0.19350 0.00000 0.27908 78 2PX 0.00000 0.00000 0.00000 -0.00981 0.00000 79 2PY 0.00000 -0.05109 -0.10785 0.00000 -0.31090 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.01271 -0.36330 0.00000 -0.50647 82 3PX 0.00000 0.00000 0.00000 0.14418 0.00000 83 3PY 0.00000 -0.03938 -0.14063 0.00000 0.32881 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.03277 -0.11891 0.00000 -0.02093 86 4YY 0.00000 -0.04471 -0.02842 0.00000 -0.02976 87 4ZZ 0.00000 0.03481 0.09236 0.00000 0.09798 88 4XY 0.00000 0.00000 0.00000 0.01045 0.00000 89 4XZ -0.04783 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 -0.01481 0.02790 -0.04832 -0.03830 92 2S 0.00000 0.06854 -0.09675 0.16758 0.27908 93 2PX 0.00000 -0.04425 0.04245 -0.08334 -0.26925 94 2PY 0.00000 0.02555 -0.03432 0.04245 0.15545 95 2PZ -0.04447 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.01271 0.18165 -0.31462 -0.50647 97 3PX 0.00000 -0.03411 0.12333 -0.06943 0.28476 98 3PY 0.00000 0.01969 0.07298 0.12333 -0.16441 99 3PZ -0.07933 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.02534 0.03231 -0.04028 -0.02755 101 4YY 0.00000 0.01340 0.04136 -0.08731 -0.02314 102 4ZZ 0.00000 0.03481 -0.04618 0.07999 0.09798 103 4XY 0.00000 0.03874 0.02715 -0.03657 0.00441 104 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.03434 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 -0.01481 0.02790 0.04832 -0.03830 107 2S 0.00000 0.06854 -0.09675 -0.16758 0.27908 108 2PX 0.00000 0.04425 -0.04245 -0.08334 0.26925 109 2PY 0.00000 0.02555 -0.03432 -0.04245 0.15545 110 2PZ 0.04447 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.01271 0.18165 0.31462 -0.50647 112 3PX 0.00000 0.03411 -0.12333 -0.06943 -0.28476 113 3PY 0.00000 0.01969 0.07298 -0.12333 -0.16441 114 3PZ 0.07933 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.02534 0.03231 0.04028 -0.02755 116 4YY 0.00000 0.01340 0.04136 0.08731 -0.02314 117 4ZZ 0.00000 0.03481 -0.04618 -0.07999 0.09798 118 4XY 0.00000 -0.03874 -0.02715 -0.03657 -0.00441 119 4XZ 0.01165 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.03434 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (A2')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 0.67010 0.76392 0.76392 0.79019 0.79019 1 1 H 1S 0.00000 -0.00863 0.01494 0.00000 0.00000 2 2S 0.00000 0.02894 -0.05012 0.00000 0.00000 3 3PX 0.02411 0.00098 -0.02924 0.00000 0.00000 4 3PY 0.04176 -0.02811 0.00098 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.01032 -0.00596 6 2 H 1S 0.00000 0.04960 0.08592 0.00000 0.00000 7 2S 0.00000 -1.26005 -2.18247 0.00000 0.00000 8 3PX -0.01605 0.00873 0.01817 0.00000 0.00000 9 3PY 0.02781 0.00808 0.00873 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.01550 -0.00895 11 3 H 1S 0.00000 0.01725 0.00000 0.00000 0.00000 12 2S 0.00000 -0.05787 0.00000 0.00000 0.00000 13 3PX -0.04822 0.00000 -0.02754 0.00000 0.00000 14 3PY 0.00000 -0.02980 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.01191 16 4 H 1S 0.00000 0.04960 -0.08592 0.00000 0.00000 17 2S 0.00000 -1.26005 2.18247 0.00000 0.00000 18 3PX -0.01605 -0.00873 0.01817 0.00000 0.00000 19 3PY -0.02781 0.00808 -0.00873 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.01550 -0.00895 21 5 H 1S 0.00000 -0.00863 -0.01494 0.00000 0.00000 22 2S 0.00000 0.02894 0.05012 0.00000 0.00000 23 3PX 0.02411 -0.00098 -0.02924 0.00000 0.00000 24 3PY -0.04176 -0.02811 -0.00098 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.01032 -0.00596 26 6 H 1S 0.00000 -0.09921 0.00000 0.00000 0.00000 27 2S 0.00000 2.52010 0.00000 0.00000 0.00000 28 3PX 0.03211 0.00000 0.00304 0.00000 0.00000 29 3PY 0.00000 0.02321 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01790 31 7 B 1S 0.00000 0.01192 0.02064 0.00000 0.00000 32 2S 0.00000 0.51204 0.88688 0.00000 0.00000 33 2PX -0.35720 -0.03534 -0.50727 0.00000 0.00000 34 2PY 0.61868 -0.46646 -0.03534 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.05943 0.03431 36 3S 0.00000 -1.27282 -2.20458 0.00000 0.00000 37 3PX 0.13692 1.50838 3.62705 0.00000 0.00000 38 3PY -0.23716 1.88533 1.50838 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.36847 -0.21274 40 4XX -0.07410 0.04206 0.06281 0.00000 0.00000 41 4YY 0.07410 -0.04592 -0.06949 0.00000 0.00000 42 4ZZ 0.00000 -0.00131 -0.00227 0.00000 0.00000 43 4XY 0.04940 0.07639 0.13900 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00151 0.01715 45 4YZ 0.00000 0.00000 0.00000 0.01715 -0.02132 46 8 B 1S 0.00000 -0.02383 0.00000 0.00000 0.00000 47 2S 0.00000 -1.02408 0.00000 0.00000 0.00000 48 2PX 0.71439 0.00000 -0.44606 0.00000 0.00000 49 2PY 0.00000 -0.52767 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.06862 51 3S 0.00000 2.54563 0.00000 0.00000 0.00000 52 3PX -0.27385 0.00000 1.01447 0.00000 0.00000 53 3PY 0.00000 4.49791 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 -0.15471 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00262 0.00000 0.00000 0.00000 58 4XY -0.09880 0.00000 0.00669 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 0.00839 61 9 B 1S 0.00000 0.01192 -0.02064 0.00000 0.00000 62 2S 0.00000 0.51204 -0.88688 0.00000 0.00000 63 2PX -0.35720 0.03534 -0.50727 0.00000 0.00000 64 2PY -0.61868 -0.46646 0.03534 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.05943 0.03431 66 3S 0.00000 -1.27282 2.20458 0.00000 0.00000 67 3PX 0.13692 -1.50838 3.62705 0.00000 0.00000 68 3PY 0.23716 1.88533 -1.50838 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.36847 -0.21274 70 4XX 0.07410 0.04206 -0.06281 0.00000 0.00000 71 4YY -0.07410 -0.04592 0.06949 0.00000 0.00000 72 4ZZ 0.00000 -0.00131 0.00227 0.00000 0.00000 73 4XY 0.04940 -0.07639 0.13900 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00151 -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 0.14122 0.00000 0.00000 0.00000 78 2PX -0.33947 0.00000 -0.33380 0.00000 0.00000 79 2PY 0.00000 0.15832 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.82504 81 3S 0.00000 0.86561 0.00000 0.00000 0.00000 82 3PX -0.22717 0.00000 0.73349 0.00000 0.00000 83 3PY 0.00000 -0.90018 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 1.07537 85 4XX 0.00000 0.01905 0.00000 0.00000 0.00000 86 4YY 0.00000 0.06061 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.02961 0.00000 0.00000 0.00000 88 4XY -0.07972 0.00000 -0.12509 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 0.04035 91 11 N 1S 0.00000 0.01252 -0.02168 0.00000 0.00000 92 2S 0.00000 -0.07061 0.12230 0.00000 0.00000 93 2PX 0.16974 -0.21310 0.03529 0.00000 0.00000 94 2PY 0.29399 -0.21077 -0.21310 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.71450 0.41252 96 3S 0.00000 -0.43281 0.74964 0.00000 0.00000 97 3PX 0.11359 0.70740 -0.49176 0.00000 0.00000 98 3PY 0.19674 0.32507 0.70740 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.93129 -0.53768 100 4XX 0.05979 -0.10636 -0.00342 0.00000 0.00000 101 4YY -0.05979 0.06653 0.07240 0.00000 0.00000 102 4ZZ 0.00000 0.01481 -0.02565 0.00000 0.00000 103 4XY 0.03986 -0.04377 -0.04927 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.02713 -0.02289 105 4YZ 0.00000 0.00000 0.00000 -0.02289 0.00071 106 12 N 1S 0.00000 0.01252 0.02168 0.00000 0.00000 107 2S 0.00000 -0.07061 -0.12230 0.00000 0.00000 108 2PX 0.16974 0.21310 0.03529 0.00000 0.00000 109 2PY -0.29399 -0.21077 0.21310 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.71450 0.41252 111 3S 0.00000 -0.43281 -0.74964 0.00000 0.00000 112 3PX 0.11359 -0.70740 -0.49176 0.00000 0.00000 113 3PY -0.19674 0.32507 -0.70740 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.93129 -0.53768 115 4XX -0.05979 -0.10636 0.00342 0.00000 0.00000 116 4YY 0.05979 0.06653 -0.07240 0.00000 0.00000 117 4ZZ 0.00000 0.01481 0.02565 0.00000 0.00000 118 4XY 0.03986 0.04377 -0.04927 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.02713 0.02289 120 4YZ 0.00000 0.00000 0.00000 0.02289 0.00071 51 52 53 54 55 (E')--V (E')--V (A1')--V (A2")--V (A1')--V Eigenvalues -- 0.83802 0.83802 0.87426 0.88027 0.88502 1 1 H 1S 0.27775 -0.48107 -0.38453 0.00000 0.20887 2 2S -0.72671 1.25870 0.58937 0.00000 -0.84332 3 3PX 0.05379 -0.10771 -0.03897 0.00000 0.08572 4 3PY -0.04559 0.05379 0.02250 0.00000 -0.04949 5 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 6 2 H 1S -0.15288 -0.26480 -0.26869 0.00000 -0.19647 7 2S 0.70216 1.21617 1.68040 0.00000 1.09584 8 3PX -0.00878 -0.04256 -0.03510 0.00000 -0.00364 9 3PY -0.03242 -0.00878 -0.02026 0.00000 -0.00210 10 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 11 3 H 1S -0.55549 0.00000 -0.38453 0.00000 0.20887 12 2S 1.45342 0.00000 0.58937 0.00000 -0.84332 13 3PX 0.00000 -0.01453 0.00000 0.00000 0.00000 14 3PY -0.13876 0.00000 -0.04500 0.00000 0.09898 15 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 16 4 H 1S -0.15288 0.26480 -0.26869 0.00000 -0.19647 17 2S 0.70216 -1.21617 1.68040 0.00000 1.09584 18 3PX 0.00878 -0.04256 0.03510 0.00000 0.00364 19 3PY -0.03242 0.00878 -0.02026 0.00000 -0.00210 20 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 21 5 H 1S 0.27775 0.48107 -0.38453 0.00000 0.20887 22 2S -0.72671 -1.25870 0.58937 0.00000 -0.84332 23 3PX -0.05379 -0.10771 0.03897 0.00000 -0.08572 24 3PY -0.04559 -0.05379 0.02250 0.00000 -0.04949 25 3PZ 0.00000 0.00000 0.00000 0.01187 0.00000 26 6 H 1S 0.30577 0.00000 -0.26869 0.00000 -0.19647 27 2S -1.40431 0.00000 1.68040 0.00000 1.09584 28 3PX 0.00000 -0.02735 0.00000 0.00000 0.00000 29 3PY -0.04763 0.00000 0.04052 0.00000 0.00420 30 3PZ 0.00000 0.00000 0.00000 -0.04353 0.00000 31 7 B 1S -0.02262 -0.03919 0.01522 0.00000 0.02374 32 2S 0.16461 0.28511 0.65316 0.00000 0.50277 33 2PX 0.12053 0.20623 0.23491 0.00000 -0.07347 34 2PY 0.06705 0.12053 0.13563 0.00000 -0.04242 35 2PZ 0.00000 0.00000 0.00000 -0.02509 0.00000 36 3S -0.64847 -1.12318 -1.64277 0.00000 -0.30301 37 3PX -0.29019 -0.95731 -1.23824 0.00000 -0.98979 38 3PY -0.62223 -0.29019 -0.71490 0.00000 -0.57146 39 3PZ 0.00000 0.00000 0.00000 -0.54114 0.00000 40 4XX -0.09867 -0.10902 -0.10544 0.00000 -0.03186 41 4YY 0.01441 -0.03692 0.05781 0.00000 0.03915 42 4ZZ 0.04968 0.08606 0.06524 0.00000 0.01876 43 4XY -0.04163 -0.11336 -0.16325 0.00000 -0.07101 44 4XZ 0.00000 0.00000 0.00000 -0.05456 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.03150 0.00000 46 8 B 1S 0.04525 0.00000 0.01522 0.00000 0.02374 47 2S -0.32921 0.00000 0.65316 0.00000 0.50277 48 2PX 0.00000 -0.00254 0.00000 0.00000 0.00000 49 2PY 0.27581 0.00000 -0.27125 0.00000 0.08483 50 2PZ 0.00000 0.00000 0.00000 -0.02509 0.00000 51 3S 1.29694 0.00000 -1.64277 0.00000 -0.30301 52 3PX 0.00000 -0.45469 0.00000 0.00000 0.00000 53 3PY -1.12485 0.00000 1.42979 0.00000 1.14292 54 3PZ 0.00000 0.00000 0.00000 -0.54114 0.00000 55 4XX -0.03473 0.00000 0.13944 0.00000 0.07466 56 4YY 0.20324 0.00000 -0.18706 0.00000 -0.06737 57 4ZZ -0.09937 0.00000 0.06524 0.00000 0.01876 58 4XY 0.00000 -0.04126 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 0.06300 0.00000 61 9 B 1S -0.02262 0.03919 0.01522 0.00000 0.02374 62 2S 0.16461 -0.28511 0.65316 0.00000 0.50277 63 2PX -0.12053 0.20623 -0.23491 0.00000 0.07347 64 2PY 0.06705 -0.12053 0.13563 0.00000 -0.04242 65 2PZ 0.00000 0.00000 0.00000 -0.02509 0.00000 66 3S -0.64847 1.12318 -1.64277 0.00000 -0.30301 67 3PX 0.29019 -0.95731 1.23824 0.00000 0.98979 68 3PY -0.62223 0.29019 -0.71490 0.00000 -0.57146 69 3PZ 0.00000 0.00000 0.00000 -0.54114 0.00000 70 4XX -0.09867 0.10902 -0.10544 0.00000 -0.03186 71 4YY 0.01441 0.03692 0.05781 0.00000 0.03915 72 4ZZ 0.04968 -0.08606 0.06524 0.00000 0.01876 73 4XY 0.04163 -0.11336 0.16325 0.00000 0.07101 74 4XZ 0.00000 0.00000 0.00000 0.05456 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.03150 0.00000 76 10 N 1S -0.03119 0.00000 0.00412 0.00000 0.02592 77 2S 0.19811 0.00000 0.02833 0.00000 -0.09786 78 2PX 0.00000 -0.18536 0.00000 0.00000 0.00000 79 2PY 0.46046 0.00000 0.13610 0.00000 -0.48932 80 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 81 3S -0.23985 0.00000 -0.44217 0.00000 -0.31546 82 3PX 0.00000 0.26356 0.00000 0.00000 0.00000 83 3PY -0.85143 0.00000 0.25727 0.00000 1.31559 84 3PZ 0.00000 0.00000 0.00000 0.96250 0.00000 85 4XX 0.11181 0.00000 0.05526 0.00000 0.00347 86 4YY -0.21298 0.00000 -0.12787 0.00000 0.02698 87 4ZZ 0.08198 0.00000 0.04925 0.00000 -0.02703 88 4XY 0.00000 -0.01194 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 -0.00697 0.00000 91 11 N 1S 0.01559 -0.02701 0.00412 0.00000 0.02592 92 2S -0.09905 0.17157 0.02833 0.00000 -0.09786 93 2PX -0.27965 0.29901 0.11787 0.00000 -0.42377 94 2PY -0.02390 -0.27965 -0.06805 0.00000 0.24466 95 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 96 3S 0.11992 -0.20771 -0.44217 0.00000 -0.31546 97 3PX 0.48281 -0.57268 0.22280 0.00000 1.13933 98 3PY -0.01519 0.48281 -0.12863 0.00000 -0.65779 99 3PZ 0.00000 0.00000 0.00000 0.96250 0.00000 100 4XX 0.05813 -0.11860 -0.08209 0.00000 0.02110 101 4YY -0.00755 0.03099 0.00948 0.00000 0.00935 102 4ZZ -0.04099 0.07100 0.04925 0.00000 -0.02703 103 4XY -0.08637 0.13765 0.09156 0.00000 -0.01176 104 4XZ 0.00000 0.00000 0.00000 -0.00604 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00349 0.00000 106 12 N 1S 0.01559 0.02701 0.00412 0.00000 0.02592 107 2S -0.09905 -0.17157 0.02833 0.00000 -0.09786 108 2PX 0.27965 0.29901 -0.11787 0.00000 0.42377 109 2PY -0.02390 0.27965 -0.06805 0.00000 0.24466 110 2PZ 0.00000 0.00000 0.00000 -0.58040 0.00000 111 3S 0.11992 0.20771 -0.44217 0.00000 -0.31546 112 3PX -0.48281 -0.57268 -0.22280 0.00000 -1.13933 113 3PY -0.01519 -0.48281 -0.12863 0.00000 -0.65779 114 3PZ 0.00000 0.00000 0.00000 0.96250 0.00000 115 4XX 0.05813 0.11860 -0.08209 0.00000 0.02110 116 4YY -0.00755 -0.03099 0.00948 0.00000 0.00935 117 4ZZ -0.04099 -0.07100 0.04925 0.00000 -0.02703 118 4XY 0.08637 0.13765 -0.09156 0.00000 0.01176 119 4XZ 0.00000 0.00000 0.00000 0.00604 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00349 0.00000 56 57 58 59 60 (E')--V (E')--V (A2')--V (E')--V (E')--V Eigenvalues -- 0.88911 0.88911 1.02090 1.07219 1.07219 1 1 H 1S -0.13389 -0.23191 0.00000 0.04038 -0.06994 2 2S 0.47425 0.82143 0.00000 -0.00070 0.00122 3 3PX -0.03256 -0.05958 -0.02914 0.05894 0.00669 4 3PY 0.02199 0.03256 -0.05047 0.07475 0.05894 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.29238 0.50642 0.00000 0.27915 0.48350 7 2S 0.86194 -1.49292 0.00000 0.06243 0.10814 8 3PX -0.02371 0.03751 0.00425 0.01257 0.02795 9 3PY -0.01012 0.02371 -0.00736 0.01343 0.01257 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.26779 0.00000 0.00000 -0.08076 0.00000 12 2S -0.94851 0.00000 0.00000 0.00141 0.00000 13 3PX 0.00000 -0.00319 0.05828 0.00000 0.10878 14 3PY 0.07838 0.00000 0.00000 -0.02734 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.29238 -0.50642 0.00000 0.27915 -0.48350 17 2S 0.86194 1.49292 0.00000 0.06243 -0.10814 18 3PX 0.02371 0.03751 0.00425 -0.01257 0.02795 19 3PY -0.01012 -0.02371 0.00736 0.01343 -0.01257 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.13389 0.23191 0.00000 0.04038 0.06994 22 2S 0.47425 -0.82143 0.00000 -0.00070 -0.00122 23 3PX 0.03256 -0.05958 -0.02914 -0.05894 0.00669 24 3PY 0.02199 -0.03256 0.05047 0.07475 -0.05894 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.58476 0.00000 0.00000 -0.55830 0.00000 27 2S -1.72387 0.00000 0.00000 -0.12487 0.00000 28 3PX 0.00000 -0.00357 -0.00850 0.00000 0.00617 29 3PY -0.05120 0.00000 0.00000 0.03521 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.03461 0.05994 0.00000 -0.03179 -0.05507 32 2S 0.18527 -0.32090 0.00000 -0.37218 -0.64463 33 2PX 0.11543 -0.21285 0.19001 -0.11137 0.10094 34 2PY 0.07956 -0.11543 -0.32911 0.22953 -0.11137 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -1.30706 2.26389 0.00000 -0.69611 -1.20571 37 3PX -0.71559 0.36015 0.81480 -0.42125 -0.22259 38 3PY 0.46614 0.71559 -1.41127 0.26383 -0.42125 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.01890 0.15192 -0.18634 0.05228 0.02269 41 4YY -0.13063 0.04160 0.18634 -0.11303 -0.12792 42 4ZZ 0.06777 -0.11739 0.00000 0.01548 0.02681 43 4XY -0.06370 -0.01278 0.12422 0.08695 0.19584 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 0.06922 0.00000 0.00000 0.06358 0.00000 47 2S -0.37054 0.00000 0.00000 0.74435 0.00000 48 2PX 0.00000 -0.01292 -0.38002 0.00000 0.29383 49 2PY 0.27950 0.00000 0.00000 0.03664 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 2.61412 0.00000 0.00000 1.39223 0.00000 52 3PX 0.00000 -0.87929 -1.62960 0.00000 0.50704 53 3PY -0.77330 0.00000 0.00000 -0.46579 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.09095 0.00000 0.00000 0.27384 0.00000 56 4YY 0.13251 0.00000 0.00000 -0.15233 0.00000 57 4ZZ -0.13555 0.00000 0.00000 -0.03095 0.00000 58 4XY 0.00000 -0.12310 -0.24845 0.00000 0.04524 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 -0.03461 -0.05994 0.00000 -0.03179 0.05507 62 2S 0.18527 0.32090 0.00000 -0.37218 0.64463 63 2PX -0.11543 -0.21285 0.19001 0.11137 0.10094 64 2PY 0.07956 0.11543 0.32911 0.22953 0.11137 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -1.30706 -2.26389 0.00000 -0.69611 1.20571 67 3PX 0.71559 0.36015 0.81480 0.42125 -0.22259 68 3PY 0.46614 -0.71559 1.41127 0.26383 0.42125 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.01890 -0.15192 0.18634 0.05228 -0.02269 71 4YY -0.13063 -0.04160 -0.18634 -0.11303 0.12792 72 4ZZ 0.06777 0.11739 0.00000 0.01548 -0.02681 73 4XY 0.06370 -0.01278 0.12422 -0.08695 0.19584 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 -0.23357 0.00000 0.00000 -0.34087 0.00000 78 2PX 0.00000 0.46533 -0.38402 0.00000 -0.45928 79 2PY -0.27606 0.00000 0.00000 0.20365 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.28997 0.00000 0.00000 0.30746 0.00000 82 3PX 0.00000 -1.53757 1.97822 0.00000 1.95849 83 3PY 0.59832 0.00000 0.00000 -0.19562 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.05740 0.00000 0.00000 -0.06060 0.00000 86 4YY 0.07043 0.00000 0.00000 -0.07278 0.00000 87 4ZZ -0.06854 0.00000 0.00000 -0.00039 0.00000 88 4XY 0.00000 0.00208 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 0.00005 92 2S 0.11679 0.20228 0.00000 0.17044 -0.29520 93 2PX -0.08195 0.32338 0.19201 -0.28706 0.03792 94 2PY -0.41801 0.08195 0.33257 -0.29355 -0.28706 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.14499 -0.25112 0.00000 -0.15373 0.26627 97 3PX 0.40671 -0.83313 -0.98911 0.93276 0.34291 98 3PY 1.30276 -0.40671 -1.71319 1.41996 0.93276 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.02059 -0.03254 -0.06537 0.06305 -0.04412 101 4YY 0.01408 0.02125 0.06537 0.00364 -0.07139 102 4ZZ 0.03427 0.05936 0.00000 0.00020 -0.00034 103 4XY 0.03106 0.05587 -0.04358 0.01575 0.01612 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 -0.00005 107 2S 0.11679 -0.20228 0.00000 0.17044 0.29520 108 2PX 0.08195 0.32338 0.19201 0.28706 0.03792 109 2PY -0.41801 -0.08195 -0.33257 -0.29355 0.28706 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.14499 0.25112 0.00000 -0.15373 -0.26627 112 3PX -0.40671 -0.83313 -0.98911 -0.93276 0.34291 113 3PY 1.30276 0.40671 1.71319 1.41996 -0.93276 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.02059 0.03254 0.06537 0.06305 0.04412 116 4YY 0.01408 -0.02125 -0.06537 0.00364 0.07139 117 4ZZ 0.03427 -0.05936 0.00000 0.00020 0.00034 118 4XY -0.03106 0.05587 -0.04358 -0.01575 0.01612 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 -- 1.09347 1.11085 1.12903 1.20957 1.20957 1 1 H 1S 0.00000 -0.32831 0.00000 0.00000 0.00000 2 2S 0.00000 -0.09543 0.00000 0.00000 0.00000 3 3PX 0.00000 -0.00591 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00341 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.09801 -0.01872 0.03242 6 2 H 1S 0.00000 0.54661 0.00000 0.00000 0.00000 7 2S 0.00000 -0.07444 0.00000 0.00000 0.00000 8 3PX 0.00000 0.05514 0.00000 0.00000 0.00000 9 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 -0.07771 0.08270 0.14324 11 3 H 1S 0.00000 -0.32831 0.00000 0.00000 0.00000 12 2S 0.00000 -0.09543 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00683 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 -0.09801 0.03743 0.00000 16 4 H 1S 0.00000 0.54661 0.00000 0.00000 0.00000 17 2S 0.00000 -0.07444 0.00000 0.00000 0.00000 18 3PX 0.00000 -0.05514 0.00000 0.00000 0.00000 19 3PY 0.00000 0.03183 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 -0.07771 0.08270 -0.14324 21 5 H 1S 0.00000 -0.32831 0.00000 0.00000 0.00000 22 2S 0.00000 -0.09543 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00591 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00341 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 -0.09801 -0.01872 -0.03242 26 6 H 1S 0.00000 0.54661 0.00000 0.00000 0.00000 27 2S 0.00000 -0.07444 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.06367 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 -0.07771 -0.16540 0.00000 31 7 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 32 2S 0.00000 0.45660 0.00000 0.00000 0.00000 33 2PX 0.00000 -0.50385 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.29090 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 -0.01872 0.09152 0.15852 36 3S 0.00000 0.41380 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.57427 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.33155 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.19090 -0.11052 -0.19143 40 4XX 0.00000 0.05599 0.00000 0.00000 0.00000 41 4YY 0.00000 0.07962 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.07170 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.02363 0.00000 0.00000 0.00000 44 4XZ -0.21453 0.00000 -0.36798 0.18881 0.53304 45 4YZ 0.37159 0.00000 -0.21245 0.31502 0.18881 46 8 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 47 2S 0.00000 0.45660 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.58180 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 -0.01872 -0.18304 0.00000 51 3S 0.00000 0.41380 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.66311 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.19090 0.22104 0.00000 55 4XX 0.00000 0.09143 0.00000 0.00000 0.00000 56 4YY 0.00000 0.04417 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.07170 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 0.20601 60 4YZ 0.00000 0.00000 0.42490 0.64204 0.00000 61 9 B 1S 0.00000 0.03121 0.00000 0.00000 0.00000 62 2S 0.00000 0.45660 0.00000 0.00000 0.00000 63 2PX 0.00000 0.50385 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.29090 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 -0.01872 0.09152 -0.15852 66 3S 0.00000 0.41380 0.00000 0.00000 0.00000 67 3PX 0.00000 0.57427 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.33155 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.19090 -0.11052 0.19143 70 4XX 0.00000 0.05599 0.00000 0.00000 0.00000 71 4YY 0.00000 0.07962 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.07170 0.00000 0.00000 0.00000 73 4XY 0.00000 0.02363 0.00000 0.00000 0.00000 74 4XZ -0.21453 0.00000 0.36798 -0.18881 0.53304 75 4YZ -0.37159 0.00000 -0.21245 0.31502 -0.18881 76 10 N 1S 0.00000 0.03117 0.00000 0.00000 0.00000 77 2S 0.00000 0.01781 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 0.07489 0.01229 0.00000 81 3S 0.00000 -0.95928 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 1.06846 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.31885 0.00876 0.00000 85 4XX 0.00000 0.07819 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.09110 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.03990 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 -0.17543 90 4YZ 0.00000 0.00000 -0.23013 0.13869 0.00000 91 11 N 1S 0.00000 0.03117 0.00000 0.00000 0.00000 92 2S 0.00000 0.01781 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 0.07489 -0.00614 0.01064 96 3S 0.00000 -0.95928 0.00000 0.00000 0.00000 97 3PX 0.00000 0.92531 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.53423 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 -0.31885 -0.00438 0.00759 100 4XX 0.00000 -0.04878 0.00000 0.00000 0.00000 101 4YY 0.00000 0.03587 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.03990 0.00000 0.00000 0.00000 103 4XY 0.00000 0.08464 0.00000 0.00000 0.00000 104 4XZ -0.11328 0.00000 -0.19930 -0.13602 0.06016 105 4YZ -0.19621 0.00000 0.11507 -0.09690 -0.13602 106 12 N 1S 0.00000 0.03117 0.00000 0.00000 0.00000 107 2S 0.00000 0.01781 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 0.07489 -0.00614 -0.01064 111 3S 0.00000 -0.95928 0.00000 0.00000 0.00000 112 3PX 0.00000 -0.92531 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.53423 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 -0.31885 -0.00438 -0.00759 115 4XX 0.00000 -0.04878 0.00000 0.00000 0.00000 116 4YY 0.00000 0.03587 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.03990 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.08464 0.00000 0.00000 0.00000 119 4XZ -0.11328 0.00000 0.19930 0.13602 0.06016 120 4YZ 0.19621 0.00000 0.11507 -0.09690 0.13602 66 67 68 69 70 (E')--V (E')--V (E")--V (E")--V (A1')--V Eigenvalues -- 1.24712 1.24712 1.30855 1.30855 1.31038 1 1 H 1S -0.52766 0.30465 0.00000 0.00000 -0.23801 2 2S -0.41002 0.23672 0.00000 0.00000 -0.38239 3 3PX 0.02164 -0.02995 0.00000 0.00000 0.00895 4 3PY -0.02995 -0.01293 0.00000 0.00000 -0.00517 5 3PZ 0.00000 0.00000 0.10041 -0.17391 0.00000 6 2 H 1S 0.06441 0.03719 0.00000 0.00000 -0.01684 7 2S -0.25103 -0.14493 0.00000 0.00000 -0.14104 8 3PX -0.01073 0.03975 0.00000 0.00000 -0.00160 9 3PY 0.03975 -0.05663 0.00000 0.00000 -0.00092 10 3PZ 0.00000 0.00000 -0.00516 -0.00893 0.00000 11 3 H 1S 0.00000 -0.60929 0.00000 0.00000 -0.23801 12 2S 0.00000 -0.47345 0.00000 0.00000 -0.38239 13 3PX -0.03022 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.03893 0.00000 0.00000 0.01033 15 3PZ 0.00000 0.00000 -0.20081 0.00000 0.00000 16 4 H 1S -0.06441 0.03719 0.00000 0.00000 -0.01684 17 2S 0.25103 -0.14493 0.00000 0.00000 -0.14104 18 3PX -0.01073 -0.03975 0.00000 0.00000 0.00160 19 3PY -0.03975 -0.05663 0.00000 0.00000 -0.00092 20 3PZ 0.00000 0.00000 -0.00516 0.00893 0.00000 21 5 H 1S 0.52766 0.30465 0.00000 0.00000 -0.23801 22 2S 0.41002 0.23672 0.00000 0.00000 -0.38239 23 3PX 0.02164 0.02995 0.00000 0.00000 -0.00895 24 3PY 0.02995 -0.01293 0.00000 0.00000 -0.00517 25 3PZ 0.00000 0.00000 0.10041 0.17391 0.00000 26 6 H 1S 0.00000 -0.07437 0.00000 0.00000 -0.01684 27 2S 0.00000 0.28987 0.00000 0.00000 -0.14104 28 3PX -0.07958 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.01222 0.00000 0.00000 0.00184 30 3PZ 0.00000 0.00000 0.01032 0.00000 0.00000 31 7 B 1S 0.02704 0.01561 0.00000 0.00000 -0.01646 32 2S 0.41976 0.24235 0.00000 0.00000 -0.25714 33 2PX -0.21843 0.00560 0.00000 0.00000 0.13543 34 2PY 0.00560 -0.22489 0.00000 0.00000 0.07819 35 2PZ 0.00000 0.00000 0.00552 0.00956 0.00000 36 3S -0.48590 -0.28054 0.00000 0.00000 -1.41008 37 3PX 0.12408 0.77864 0.00000 0.00000 0.66886 38 3PY 0.77864 -0.77501 0.00000 0.00000 0.38617 39 3PZ 0.00000 0.00000 0.07493 0.12979 0.00000 40 4XX 0.06877 -0.03307 0.00000 0.00000 0.05249 41 4YY 0.00761 0.07717 0.00000 0.00000 -0.08801 42 4ZZ -0.09435 -0.05448 0.00000 0.00000 0.06505 43 4XY -0.02287 0.03531 0.00000 0.00000 0.14050 44 4XZ 0.00000 0.00000 -0.30917 0.03522 0.00000 45 4YZ 0.00000 0.00000 0.39222 -0.30917 0.00000 46 8 B 1S 0.00000 -0.03122 0.00000 0.00000 -0.01646 47 2S 0.00000 -0.48470 0.00000 0.00000 -0.25714 48 2PX -0.22813 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.21520 0.00000 0.00000 -0.15638 50 2PZ 0.00000 0.00000 -0.01103 0.00000 0.00000 51 3S 0.00000 0.56107 0.00000 0.00000 -1.41008 52 3PX -1.22456 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.57363 0.00000 0.00000 -0.77233 54 3PZ 0.00000 0.00000 -0.14986 0.00000 0.00000 55 4XX 0.00000 -0.04625 0.00000 0.00000 -0.15826 56 4YY 0.00000 -0.04195 0.00000 0.00000 0.12274 57 4ZZ 0.00000 0.10895 0.00000 0.00000 0.06505 58 4XY -0.08403 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.57071 0.00000 60 4YZ 0.00000 0.00000 -0.14328 0.00000 0.00000 61 9 B 1S -0.02704 0.01561 0.00000 0.00000 -0.01646 62 2S -0.41976 0.24235 0.00000 0.00000 -0.25714 63 2PX -0.21843 -0.00560 0.00000 0.00000 -0.13543 64 2PY -0.00560 -0.22489 0.00000 0.00000 0.07819 65 2PZ 0.00000 0.00000 0.00552 -0.00956 0.00000 66 3S 0.48590 -0.28054 0.00000 0.00000 -1.41008 67 3PX 0.12408 -0.77864 0.00000 0.00000 -0.66886 68 3PY -0.77864 -0.77501 0.00000 0.00000 0.38617 69 3PZ 0.00000 0.00000 0.07493 -0.12979 0.00000 70 4XX -0.06877 -0.03307 0.00000 0.00000 0.05249 71 4YY -0.00761 0.07717 0.00000 0.00000 -0.08801 72 4ZZ 0.09435 -0.05448 0.00000 0.00000 0.06505 73 4XY -0.02287 -0.03531 0.00000 0.00000 -0.14050 74 4XZ 0.00000 0.00000 0.30917 0.03522 0.00000 75 4YZ 0.00000 0.00000 0.39222 0.30917 0.00000 76 10 N 1S 0.00000 -0.06905 0.00000 0.00000 -0.07083 77 2S 0.00000 -0.96281 0.00000 0.00000 -1.03982 78 2PX -0.03547 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 -0.33703 0.00000 0.00000 -0.02299 80 2PZ 0.00000 0.00000 -0.07508 0.00000 0.00000 81 3S 0.00000 3.43024 0.00000 0.00000 3.49553 82 3PX -0.45522 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 1.13325 0.00000 0.00000 -0.32629 84 3PZ 0.00000 0.00000 -0.20390 0.00000 0.00000 85 4XX 0.00000 -0.12707 0.00000 0.00000 -0.24129 86 4YY 0.00000 -0.32978 0.00000 0.00000 -0.15113 87 4ZZ 0.00000 -0.02514 0.00000 0.00000 -0.05768 88 4XY -0.07945 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.19262 0.00000 90 4YZ 0.00000 0.00000 -0.33986 0.00000 0.00000 91 11 N 1S -0.05980 0.03452 0.00000 0.00000 -0.07083 92 2S -0.83382 0.48141 0.00000 0.00000 -1.03982 93 2PX -0.26164 0.13058 0.00000 0.00000 -0.01991 94 2PY 0.13058 -0.11086 0.00000 0.00000 0.01149 95 2PZ 0.00000 0.00000 0.03754 -0.06502 0.00000 96 3S 2.97067 -1.71512 0.00000 0.00000 3.49553 97 3PX 0.73613 -0.68782 0.00000 0.00000 -0.28257 98 3PY -0.68782 -0.05810 0.00000 0.00000 0.16314 99 3PZ 0.00000 0.00000 0.10195 -0.17659 0.00000 100 4XX -0.27150 0.08795 0.00000 0.00000 -0.17367 101 4YY -0.12414 0.14048 0.00000 0.00000 -0.21875 102 4ZZ -0.02177 0.01257 0.00000 0.00000 -0.05768 103 4XY 0.06791 -0.08508 0.00000 0.00000 -0.04508 104 4XZ 0.00000 0.00000 0.06376 -0.30305 0.00000 105 4YZ 0.00000 0.00000 -0.22943 0.06376 0.00000 106 12 N 1S 0.05980 0.03452 0.00000 0.00000 -0.07083 107 2S 0.83382 0.48141 0.00000 0.00000 -1.03982 108 2PX -0.26164 -0.13058 0.00000 0.00000 0.01991 109 2PY -0.13058 -0.11086 0.00000 0.00000 0.01149 110 2PZ 0.00000 0.00000 0.03754 0.06502 0.00000 111 3S -2.97067 -1.71512 0.00000 0.00000 3.49553 112 3PX 0.73613 0.68782 0.00000 0.00000 0.28257 113 3PY 0.68782 -0.05810 0.00000 0.00000 0.16314 114 3PZ 0.00000 0.00000 0.10195 0.17659 0.00000 115 4XX 0.27150 0.08795 0.00000 0.00000 -0.17367 116 4YY 0.12414 0.14048 0.00000 0.00000 -0.21875 117 4ZZ 0.02177 0.01257 0.00000 0.00000 -0.05768 118 4XY 0.06791 0.08508 0.00000 0.00000 0.04508 119 4XZ 0.00000 0.00000 -0.06376 -0.30305 0.00000 120 4YZ 0.00000 0.00000 -0.22943 -0.06376 0.00000 71 72 73 74 75 (E')--V (E')--V (A1')--V (A2')--V (E')--V Eigenvalues -- 1.42169 1.42169 1.49852 1.66268 1.74471 1 1 H 1S -0.16498 0.28575 0.09489 0.00000 0.01942 2 2S -0.25186 0.43623 0.21215 0.00000 -0.05685 3 3PX 0.01791 -0.00146 0.00739 -0.01733 0.01046 4 3PY 0.01922 0.01791 -0.00427 -0.03001 0.05205 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.17807 -0.30842 0.21100 0.00000 0.07604 7 2S -0.35503 -0.61493 -0.04283 0.00000 -0.08540 8 3PX -0.04681 -0.05054 0.01612 0.10167 -0.11013 9 3PY 0.00351 -0.04681 0.00930 -0.17609 0.21436 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.32996 0.00000 0.09489 0.00000 -0.03884 12 2S 0.50372 0.00000 0.21215 0.00000 0.11369 13 3PX 0.00000 0.02956 0.00000 0.03466 0.00000 14 3PY -0.01180 0.00000 0.00853 0.00000 0.03393 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.17807 0.30842 0.21100 0.00000 0.07604 17 2S -0.35503 0.61493 -0.04283 0.00000 -0.08540 18 3PX 0.04681 -0.05054 -0.01612 0.10167 0.11013 19 3PY 0.00351 0.04681 0.00930 0.17609 0.21436 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.16498 -0.28575 0.09489 0.00000 0.01942 22 2S -0.25186 -0.43623 0.21215 0.00000 -0.05685 23 3PX -0.01791 -0.00146 -0.00739 -0.01733 -0.01046 24 3PY 0.01922 -0.01791 -0.00427 0.03001 0.05205 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.35613 0.00000 0.21100 0.00000 -0.15208 27 2S 0.71007 0.00000 -0.04283 0.00000 0.17080 28 3PX 0.00000 0.03054 0.00000 -0.20334 0.00000 29 3PY -0.07757 0.00000 -0.01861 0.00000 0.02361 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00396 0.00686 0.03263 0.00000 0.02472 32 2S 0.08085 0.14004 0.08793 0.00000 0.02094 33 2PX 0.23877 0.17692 -0.01547 0.03514 0.08807 34 2PY -0.09879 0.23877 -0.00893 -0.06086 -0.07447 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.90850 -1.57358 -0.41947 0.00000 -0.50316 37 3PX 1.09290 1.52265 0.10510 0.02763 0.39452 38 3PY 0.26067 1.09290 0.06068 -0.04786 -0.16248 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.14898 0.12622 -0.23512 0.34242 -0.48689 41 4YY 0.09707 -0.21614 -0.25319 -0.34242 0.23518 42 4ZZ 0.00980 0.01697 0.57087 0.00000 0.27945 43 4XY 0.19766 0.08618 0.01807 -0.22828 0.30717 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 -0.00792 0.00000 0.03263 0.00000 -0.04945 47 2S -0.16170 0.00000 0.08793 0.00000 -0.04188 48 2PX 0.00000 -0.23664 0.00000 -0.07027 0.00000 49 2PY 0.31477 0.00000 0.01786 0.00000 0.07808 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 1.81701 0.00000 -0.41947 0.00000 1.00632 52 3PX 0.00000 -0.37032 0.00000 -0.05527 0.00000 53 3PY 2.15364 0.00000 -0.12136 0.00000 0.52085 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.22537 0.00000 -0.26222 0.00000 0.35143 56 4YY -0.12154 0.00000 -0.22608 0.00000 0.15198 57 4ZZ -0.01959 0.00000 0.57087 0.00000 -0.55890 58 4XY 0.00000 -0.25618 0.00000 0.45656 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 0.00396 -0.00686 0.03263 0.00000 0.02472 62 2S 0.08085 -0.14004 0.08793 0.00000 0.02094 63 2PX -0.23877 0.17692 0.01547 0.03514 -0.08807 64 2PY -0.09879 -0.23877 -0.00893 0.06086 -0.07447 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.90850 1.57358 -0.41947 0.00000 -0.50316 67 3PX -1.09290 1.52265 -0.10510 0.02763 -0.39452 68 3PY 0.26067 -1.09290 0.06068 0.04786 -0.16248 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.14898 -0.12622 -0.23512 -0.34242 -0.48689 71 4YY 0.09707 0.21614 -0.25319 0.34242 0.23518 72 4ZZ 0.00980 -0.01697 0.57087 0.00000 0.27945 73 4XY -0.19766 0.08618 -0.01807 -0.22828 -0.30717 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 -0.00172 0.00000 -0.03446 77 2S -0.91348 0.00000 0.22249 0.00000 0.39821 78 2PX 0.00000 0.25484 0.00000 -0.46376 0.00000 79 2PY 0.39577 0.00000 -0.08362 0.00000 -0.35843 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 2.94187 0.00000 -0.02563 0.00000 0.64407 82 3PX 0.00000 -0.05829 0.00000 0.59540 0.00000 83 3PY -2.10693 0.00000 -0.23350 0.00000 0.03752 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.30004 0.00000 -0.02747 0.00000 0.01103 86 4YY -0.06755 0.00000 -0.05885 0.00000 -0.02532 87 4ZZ 0.03691 0.00000 0.25510 0.00000 0.19437 88 4XY 0.00000 -0.03603 0.00000 -0.11521 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 -0.00172 0.00000 0.01723 92 2S 0.45674 -0.79109 0.22249 0.00000 -0.19911 93 2PX -0.06103 0.36054 -0.07242 0.23188 0.14566 94 2PY 0.29007 -0.06103 0.04181 0.40163 -0.10614 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -1.47094 2.54774 -0.02563 0.00000 -0.32203 97 3PX 0.88709 -1.59477 -0.20221 -0.29770 0.13454 98 3PY -0.57045 0.88709 0.11675 -0.51563 0.27056 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.03944 -0.12235 -0.05101 0.08641 -0.05109 101 4YY 0.14436 -0.19600 -0.03532 -0.08641 0.05824 102 4ZZ -0.01846 0.03197 0.25510 0.00000 -0.09719 103 4XY 0.04252 -0.10968 0.01569 0.05760 -0.04856 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 -0.00172 0.00000 0.01723 107 2S 0.45674 0.79109 0.22249 0.00000 -0.19911 108 2PX 0.06103 0.36054 0.07242 0.23188 -0.14566 109 2PY 0.29007 0.06103 0.04181 -0.40163 -0.10614 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.47094 -2.54774 -0.02563 0.00000 -0.32203 112 3PX -0.88709 -1.59477 0.20221 -0.29770 -0.13454 113 3PY -0.57045 -0.88709 0.11675 0.51563 0.27056 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.03944 0.12235 -0.05101 -0.08641 -0.05109 116 4YY 0.14436 0.19600 -0.03532 0.08641 0.05824 117 4ZZ -0.01846 -0.03197 0.25510 0.00000 -0.09719 118 4XY -0.04252 -0.10968 -0.01569 0.05760 0.04856 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 -- 1.74471 1.80265 1.80265 1.84795 1.84795 1 1 H 1S 0.03363 -0.11254 0.19493 0.00000 0.00000 2 2S -0.09846 0.05450 -0.09440 0.00000 0.00000 3 3PX -0.03997 0.01281 0.00948 0.00000 0.00000 4 3PY -0.01046 0.02427 0.01281 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.27925 0.16122 6 2 H 1S -0.13170 0.19461 0.33707 0.00000 0.00000 7 2S 0.14791 -0.69592 -1.20536 0.00000 0.00000 8 3PX -0.08719 0.11008 0.01375 0.00000 0.00000 9 3PY 0.11013 -0.11336 0.11008 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 -0.15844 0.09148 11 3 H 1S 0.00000 0.22509 0.00000 0.00000 0.00000 12 2S 0.00000 -0.10900 0.00000 0.00000 0.00000 13 3PX -0.05809 0.00000 0.03167 0.00000 0.00000 14 3PY 0.00000 0.00209 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.32245 16 4 H 1S 0.13170 0.19461 -0.33707 0.00000 0.00000 17 2S -0.14791 -0.69592 1.20536 0.00000 0.00000 18 3PX -0.08719 -0.11008 0.01375 0.00000 0.00000 19 3PY -0.11013 -0.11336 -0.11008 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.15844 0.09148 21 5 H 1S -0.03363 -0.11254 -0.19493 0.00000 0.00000 22 2S 0.09846 0.05450 0.09440 0.00000 0.00000 23 3PX -0.03997 -0.01281 0.00948 0.00000 0.00000 24 3PY 0.01046 0.02427 -0.01281 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.27925 0.16122 26 6 H 1S 0.00000 -0.38922 0.00000 0.00000 0.00000 27 2S 0.00000 1.39183 0.00000 0.00000 0.00000 28 3PX -0.27794 0.00000 -0.17691 0.00000 0.00000 29 3PY 0.00000 0.07730 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.18295 31 7 B 1S -0.04282 0.04471 0.07744 0.00000 0.00000 32 2S -0.03627 0.31930 0.55305 0.00000 0.00000 33 2PX -0.02723 -0.10971 -0.20567 0.00000 0.00000 34 2PY -0.08807 -0.07899 -0.10971 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.12037 -0.06950 36 3S 0.87150 -0.87219 -1.51067 0.00000 0.00000 37 3PX -0.29307 0.89689 2.01317 0.00000 0.00000 38 3PY -0.39452 0.97753 0.89689 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.25222 -0.14562 40 4XX -0.04804 0.09136 -0.46312 0.00000 0.00000 41 4YY 0.48400 -0.38369 -0.04321 0.00000 0.00000 42 4ZZ -0.48402 0.36122 0.62565 0.00000 0.00000 43 4XY 0.06220 -0.24244 -0.00567 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.13320 0.36437 45 4YZ 0.00000 0.00000 0.00000 -0.36437 -0.28754 46 8 B 1S 0.00000 -0.08943 0.00000 0.00000 0.00000 47 2S 0.00000 -0.63860 0.00000 0.00000 0.00000 48 2PX 0.12532 0.00000 -0.01565 0.00000 0.00000 49 2PY 0.00000 -0.26901 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.13900 51 3S 0.00000 1.74437 0.00000 0.00000 0.00000 52 3PX 0.39025 0.00000 0.45971 0.00000 0.00000 53 3PY 0.00000 2.53098 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.29124 55 4XX 0.00000 0.16620 0.00000 0.00000 0.00000 56 4YY 0.00000 0.41845 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.72244 0.00000 0.00000 0.00000 58 4XY 0.59424 0.00000 0.41424 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.49791 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.34357 61 9 B 1S 0.04282 0.04471 -0.07744 0.00000 0.00000 62 2S 0.03627 0.31930 -0.55305 0.00000 0.00000 63 2PX -0.02723 0.10971 -0.20567 0.00000 0.00000 64 2PY 0.08807 -0.07899 0.10971 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.12037 -0.06950 66 3S -0.87150 -0.87219 1.51067 0.00000 0.00000 67 3PX -0.29307 -0.89689 2.01317 0.00000 0.00000 68 3PY 0.39452 0.97753 -0.89689 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.25222 -0.14562 70 4XX 0.04804 0.09136 0.46312 0.00000 0.00000 71 4YY -0.48400 -0.38369 0.04321 0.00000 0.00000 72 4ZZ 0.48402 0.36122 -0.62565 0.00000 0.00000 73 4XY 0.06220 0.24244 -0.00567 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.13320 -0.36437 75 4YZ 0.00000 0.00000 0.00000 0.36437 -0.28754 76 10 N 1S 0.00000 -0.00059 0.00000 0.00000 0.00000 77 2S 0.00000 -0.34536 0.00000 0.00000 0.00000 78 2PX 0.02205 0.00000 0.33981 0.00000 0.00000 79 2PY 0.00000 0.12657 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02552 81 3S 0.00000 0.99658 0.00000 0.00000 0.00000 82 3PX -0.34823 0.00000 0.04734 0.00000 0.00000 83 3PY 0.00000 -0.60752 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.57480 85 4XX 0.00000 -0.07305 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.16528 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.13027 0.00000 0.00000 0.00000 88 4XY 0.09115 0.00000 0.06137 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.18586 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.51031 91 11 N 1S 0.02984 0.00029 -0.00051 0.00000 0.00000 92 2S -0.34486 0.17268 -0.29909 0.00000 0.00000 93 2PX 0.27434 0.09233 0.17988 0.00000 0.00000 94 2PY -0.14566 0.28650 0.09233 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.02210 0.01276 96 3S -0.55778 -0.49829 0.86307 0.00000 0.00000 97 3PX -0.11520 0.28356 -0.44381 0.00000 0.00000 98 3PY -0.13454 -0.11638 0.28356 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.49779 -0.28740 100 4XX 0.04824 0.11097 -0.10015 0.00000 0.00000 101 4YY -0.03586 0.00819 -0.10625 0.00000 0.00000 102 4ZZ -0.16833 -0.06513 0.11281 0.00000 0.00000 103 4XY 0.00705 0.00352 0.05528 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.33627 0.30145 105 4YZ 0.00000 0.00000 0.00000 -0.30145 0.01181 106 12 N 1S -0.02984 0.00029 0.00051 0.00000 0.00000 107 2S 0.34486 0.17268 0.29909 0.00000 0.00000 108 2PX 0.27434 -0.09233 0.17988 0.00000 0.00000 109 2PY 0.14566 0.28650 -0.09233 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.02210 0.01276 111 3S 0.55778 -0.49829 -0.86307 0.00000 0.00000 112 3PX -0.11520 -0.28356 -0.44381 0.00000 0.00000 113 3PY 0.13454 -0.11638 -0.28356 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.49779 -0.28740 115 4XX -0.04824 0.11097 0.10015 0.00000 0.00000 116 4YY 0.03586 0.00819 0.10625 0.00000 0.00000 117 4ZZ 0.16833 -0.06513 -0.11281 0.00000 0.00000 118 4XY 0.00705 -0.00352 0.05528 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.33627 -0.30145 120 4YZ 0.00000 0.00000 0.00000 0.30145 0.01181 81 82 83 84 85 (A2")--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 1.91397 1.93277 1.93277 1.98911 2.14871 1 1 H 1S 0.00000 -0.51290 0.29612 -0.44704 0.00000 2 2S 0.00000 -0.30604 0.17669 -0.20918 0.00000 3 3PX 0.00000 -0.02741 0.10773 -0.08044 0.00000 4 3PY 0.00000 0.10773 0.09699 0.04644 0.00000 5 3PZ -0.28551 0.00000 0.00000 0.00000 0.00716 6 2 H 1S 0.00000 -0.33435 -0.19304 -0.28810 0.00000 7 2S 0.00000 0.84557 0.48819 0.93529 0.00000 8 3PX 0.00000 -0.11505 0.01607 -0.09497 0.00000 9 3PY 0.00000 0.01607 -0.13361 -0.05483 0.00000 10 3PZ 0.21254 0.00000 0.00000 0.00000 0.06172 11 3 H 1S 0.00000 0.00000 -0.59225 -0.44704 0.00000 12 2S 0.00000 0.00000 -0.35339 -0.20918 0.00000 13 3PX 0.00000 0.15918 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 -0.08961 -0.09288 0.00000 15 3PZ -0.28551 0.00000 0.00000 0.00000 -0.01432 16 4 H 1S 0.00000 0.33435 -0.19304 -0.28810 0.00000 17 2S 0.00000 -0.84557 0.48819 0.93529 0.00000 18 3PX 0.00000 -0.11505 -0.01607 0.09497 0.00000 19 3PY 0.00000 -0.01607 -0.13361 -0.05483 0.00000 20 3PZ 0.21254 0.00000 0.00000 0.00000 0.06172 21 5 H 1S 0.00000 0.51290 0.29612 -0.44704 0.00000 22 2S 0.00000 0.30604 0.17669 -0.20918 0.00000 23 3PX 0.00000 -0.02741 -0.10773 0.08044 0.00000 24 3PY 0.00000 -0.10773 0.09699 0.04644 0.00000 25 3PZ -0.28551 0.00000 0.00000 0.00000 0.00716 26 6 H 1S 0.00000 0.00000 0.38607 -0.28810 0.00000 27 2S 0.00000 0.00000 -0.97638 0.93529 0.00000 28 3PX 0.00000 -0.14288 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.10577 0.10966 0.00000 30 3PZ 0.21254 0.00000 0.00000 0.00000 -0.12344 31 7 B 1S 0.00000 0.02263 0.01306 0.02989 0.00000 32 2S 0.00000 0.04158 0.02401 0.88993 0.00000 33 2PX 0.00000 0.12368 -0.11453 -0.27090 0.00000 34 2PY 0.00000 -0.11453 0.25593 -0.15641 0.00000 35 2PZ -0.17261 0.00000 0.00000 0.00000 -0.10492 36 3S 0.00000 0.07749 0.04474 0.11308 0.00000 37 3PX 0.00000 -0.91370 -0.50917 -1.04731 0.00000 38 3PY 0.00000 -0.50917 -0.32577 -0.60467 0.00000 39 3PZ -0.32633 0.00000 0.00000 0.00000 -0.02228 40 4XX 0.00000 0.09477 0.26507 0.16055 0.00000 41 4YY 0.00000 -0.26711 -0.36457 -0.23127 0.00000 42 4ZZ 0.00000 0.18574 0.10724 -0.08899 0.00000 43 4XY 0.00000 0.60478 0.20894 0.39182 0.00000 44 4XZ 0.27909 0.00000 0.00000 0.00000 -0.17056 45 4YZ 0.16114 0.00000 0.00000 0.00000 0.44302 46 8 B 1S 0.00000 0.00000 -0.02613 0.02989 0.00000 47 2S 0.00000 0.00000 -0.04802 0.88993 0.00000 48 2PX 0.00000 0.32205 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.05756 0.31281 0.00000 50 2PZ -0.17261 0.00000 0.00000 0.00000 0.20983 51 3S 0.00000 0.00000 -0.08947 0.11308 0.00000 52 3PX 0.00000 -0.03180 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -1.20767 1.20934 0.00000 54 3PZ -0.32633 0.00000 0.00000 0.00000 0.04456 55 4XX 0.00000 0.00000 0.72772 -0.42717 0.00000 56 4YY 0.00000 0.00000 -0.52872 0.35646 0.00000 57 4ZZ 0.00000 0.00000 -0.21447 -0.08899 0.00000 58 4XY 0.00000 0.24289 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.32227 0.00000 0.00000 0.00000 0.14760 61 9 B 1S 0.00000 -0.02263 0.01306 0.02989 0.00000 62 2S 0.00000 -0.04158 0.02401 0.88993 0.00000 63 2PX 0.00000 0.12368 0.11453 0.27090 0.00000 64 2PY 0.00000 0.11453 0.25593 -0.15641 0.00000 65 2PZ -0.17261 0.00000 0.00000 0.00000 -0.10492 66 3S 0.00000 -0.07749 0.04474 0.11308 0.00000 67 3PX 0.00000 -0.91370 0.50917 1.04731 0.00000 68 3PY 0.00000 0.50917 -0.32577 -0.60467 0.00000 69 3PZ -0.32633 0.00000 0.00000 0.00000 -0.02228 70 4XX 0.00000 -0.09477 0.26507 0.16055 0.00000 71 4YY 0.00000 0.26711 -0.36457 -0.23127 0.00000 72 4ZZ 0.00000 -0.18574 0.10724 -0.08899 0.00000 73 4XY 0.00000 0.60478 -0.20894 -0.39182 0.00000 74 4XZ -0.27909 0.00000 0.00000 0.00000 0.17056 75 4YZ 0.16114 0.00000 0.00000 0.00000 0.44302 76 10 N 1S 0.00000 0.00000 0.00276 0.01373 0.00000 77 2S 0.00000 0.00000 0.27277 0.46641 0.00000 78 2PX 0.00000 0.35603 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 -0.21813 -0.16814 0.00000 80 2PZ -0.07368 0.00000 0.00000 0.00000 -0.04482 81 3S 0.00000 0.00000 -0.60969 -1.46771 0.00000 82 3PX 0.00000 0.12952 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 1.54794 1.50364 0.00000 84 3PZ 0.55937 0.00000 0.00000 0.00000 -0.11666 85 4XX 0.00000 0.00000 -0.03573 -0.11642 0.00000 86 4YY 0.00000 0.00000 0.20265 0.15502 0.00000 87 4ZZ 0.00000 0.00000 -0.14302 0.01022 0.00000 88 4XY 0.00000 -0.03083 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.35213 0.00000 0.00000 0.00000 0.12111 91 11 N 1S 0.00000 0.00239 -0.00138 0.01373 0.00000 92 2S 0.00000 0.23622 -0.13638 0.46641 0.00000 93 2PX 0.00000 -0.07459 0.24862 -0.14562 0.00000 94 2PY 0.00000 0.24862 0.21249 0.08407 0.00000 95 2PZ -0.07368 0.00000 0.00000 0.00000 0.02241 96 3S 0.00000 -0.52800 0.30484 -1.46771 0.00000 97 3PX 0.00000 1.19333 -0.61419 1.30219 0.00000 98 3PY 0.00000 -0.61419 0.48412 -0.75182 0.00000 99 3PZ 0.55937 0.00000 0.00000 0.00000 0.05833 100 4XX 0.00000 0.11233 -0.09155 0.08716 0.00000 101 4YY 0.00000 0.03222 0.00809 -0.04856 0.00000 102 4ZZ 0.00000 -0.12386 0.07151 0.01022 0.00000 103 4XY 0.00000 -0.11093 0.04625 -0.13572 0.00000 104 4XZ -0.30495 0.00000 0.00000 0.00000 0.30656 105 4YZ 0.17606 0.00000 0.00000 0.00000 0.65209 106 12 N 1S 0.00000 -0.00239 -0.00138 0.01373 0.00000 107 2S 0.00000 -0.23622 -0.13638 0.46641 0.00000 108 2PX 0.00000 -0.07459 -0.24862 0.14562 0.00000 109 2PY 0.00000 -0.24862 0.21249 0.08407 0.00000 110 2PZ -0.07368 0.00000 0.00000 0.00000 0.02241 111 3S 0.00000 0.52800 0.30484 -1.46771 0.00000 112 3PX 0.00000 1.19333 0.61419 -1.30219 0.00000 113 3PY 0.00000 0.61419 0.48412 -0.75182 0.00000 114 3PZ 0.55937 0.00000 0.00000 0.00000 0.05833 115 4XX 0.00000 -0.11233 -0.09155 0.08716 0.00000 116 4YY 0.00000 -0.03222 0.00809 -0.04856 0.00000 117 4ZZ 0.00000 0.12386 0.07151 0.01022 0.00000 118 4XY 0.00000 -0.11093 -0.04625 0.13572 0.00000 119 4XZ 0.30495 0.00000 0.00000 0.00000 -0.30656 120 4YZ 0.17606 0.00000 0.00000 0.00000 0.65209 86 87 88 89 90 (E")--V (A2')--V (A2")--V (E')--V (E')--V Eigenvalues -- 2.14871 2.29921 2.32516 2.33069 2.33069 1 1 H 1S 0.00000 0.00000 0.00000 0.27021 -0.46802 2 2S 0.00000 0.00000 0.00000 -0.16087 0.27863 3 3PX 0.00000 0.24390 0.00000 -0.04947 -0.29106 4 3PY 0.00000 0.42245 0.00000 -0.34818 -0.04947 5 3PZ -0.01240 0.00000 0.31454 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.00000 0.07903 0.13688 7 2S 0.00000 0.00000 0.00000 -0.17109 -0.29633 8 3PX 0.00000 -0.03493 0.00000 0.03549 0.17167 9 3PY 0.00000 0.06050 0.00000 0.13069 0.03549 10 3PZ 0.10691 0.00000 0.51127 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 0.00000 -0.54042 0.00000 12 2S 0.00000 0.00000 0.00000 0.32173 0.00000 13 3PX 0.00000 -0.48781 0.00000 0.00000 -0.37674 14 3PY 0.00000 0.00000 0.00000 -0.26250 0.00000 15 3PZ 0.00000 0.00000 0.31454 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00000 0.07903 -0.13688 17 2S 0.00000 0.00000 0.00000 -0.17109 0.29633 18 3PX 0.00000 -0.03493 0.00000 -0.03549 0.17167 19 3PY 0.00000 -0.06050 0.00000 0.13069 -0.03549 20 3PZ -0.10691 0.00000 0.51127 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 0.00000 0.27021 0.46802 22 2S 0.00000 0.00000 0.00000 -0.16087 -0.27863 23 3PX 0.00000 0.24390 0.00000 0.04947 -0.29106 24 3PY 0.00000 -0.42245 0.00000 -0.34818 0.04947 25 3PZ 0.01240 0.00000 0.31454 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.00000 -0.15805 0.00000 27 2S 0.00000 0.00000 0.00000 0.34217 0.00000 28 3PX 0.00000 0.06986 0.00000 0.00000 0.11020 29 3PY 0.00000 0.00000 0.00000 0.19216 0.00000 30 3PZ 0.00000 0.00000 0.51127 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 -0.16007 -0.27725 33 2PX 0.00000 0.38253 0.00000 0.07545 0.15438 34 2PY 0.00000 -0.66255 0.00000 0.06726 0.07545 35 2PZ -0.18172 0.00000 -0.03434 0.00000 0.00000 36 3S 0.00000 0.00000 0.00000 -0.43732 -0.75747 37 3PX 0.00000 0.43675 0.00000 0.45472 0.30058 38 3PY 0.00000 -0.75647 0.00000 -0.22449 0.45472 39 3PZ -0.03859 0.00000 0.00208 0.00000 0.00000 40 4XX 0.00000 -0.19222 0.00000 -0.07041 0.01708 41 4YY 0.00000 0.19222 0.00000 0.12368 0.07519 42 4ZZ 0.00000 0.00000 0.00000 0.16422 0.28444 43 4XY 0.00000 0.12815 0.00000 -0.03355 -0.15080 44 4XZ 0.24607 0.00000 -0.23038 0.00000 0.00000 45 4YZ -0.17056 0.00000 -0.13301 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 0.32014 0.00000 48 2PX 0.00000 -0.76505 0.00000 0.00000 0.02370 49 2PY 0.00000 0.00000 0.00000 0.19794 0.00000 50 2PZ 0.00000 0.00000 -0.03434 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.87465 0.00000 52 3PX 0.00000 -0.87350 0.00000 0.00000 -0.48703 53 3PY 0.00000 0.00000 0.00000 0.56311 0.00000 54 3PZ 0.00000 0.00000 0.00208 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 -0.20064 0.00000 56 4YY 0.00000 0.00000 0.00000 0.09410 0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.32845 0.00000 58 4XY 0.00000 -0.25630 0.00000 0.00000 -0.09269 59 4XZ 0.54149 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.26602 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 -0.16007 0.27725 63 2PX 0.00000 0.38253 0.00000 -0.07545 0.15438 64 2PY 0.00000 0.66255 0.00000 0.06726 -0.07545 65 2PZ 0.18172 0.00000 -0.03434 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 -0.43732 0.75747 67 3PX 0.00000 0.43675 0.00000 -0.45472 0.30058 68 3PY 0.00000 0.75647 0.00000 -0.22449 -0.45472 69 3PZ 0.03859 0.00000 0.00208 0.00000 0.00000 70 4XX 0.00000 0.19222 0.00000 -0.07041 -0.01708 71 4YY 0.00000 -0.19222 0.00000 0.12368 -0.07519 72 4ZZ 0.00000 0.00000 0.00000 0.16422 -0.28444 73 4XY 0.00000 0.12815 0.00000 0.03355 -0.15080 74 4XZ 0.24607 0.00000 0.23038 0.00000 0.00000 75 4YZ 0.17056 0.00000 -0.13301 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 0.00000 -0.02597 0.00000 77 2S 0.00000 0.00000 0.00000 -0.55410 0.00000 78 2PX 0.00000 -0.00978 0.00000 0.00000 -0.00925 79 2PY 0.00000 0.00000 0.00000 -0.06646 0.00000 80 2PZ 0.00000 0.00000 -0.03621 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 1.59351 0.00000 82 3PX 0.00000 1.61221 0.00000 0.00000 0.32650 83 3PY 0.00000 0.00000 0.00000 -0.14891 0.00000 84 3PZ 0.00000 0.00000 -0.11269 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 -0.26595 0.00000 86 4YY 0.00000 0.00000 0.00000 0.58062 0.00000 87 4ZZ 0.00000 0.00000 0.00000 -0.40035 0.00000 88 4XY 0.00000 -0.34403 0.00000 0.00000 -0.00820 89 4XZ 0.82908 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.09014 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 0.00000 0.01299 -0.02249 92 2S 0.00000 0.00000 0.00000 0.27705 -0.47987 93 2PX 0.00000 0.00489 0.00000 0.02477 -0.05216 94 2PY 0.00000 0.00847 0.00000 -0.02355 0.02477 95 2PZ -0.03882 0.00000 -0.03621 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 -0.79676 1.38002 97 3PX 0.00000 -0.80611 0.00000 0.20586 -0.03006 98 3PY 0.00000 -1.39622 0.00000 0.20765 0.20586 99 3PZ -0.10103 0.00000 -0.11269 0.00000 0.00000 100 4XX 0.00000 0.25802 0.00000 -0.18982 0.31647 101 4YY 0.00000 -0.25802 0.00000 0.03248 -0.04395 102 4ZZ 0.00000 0.00000 0.00000 0.20017 -0.34671 103 4XY 0.00000 0.17202 0.00000 0.20809 -0.36863 104 4XZ 0.29810 0.00000 -0.07806 0.00000 0.00000 105 4YZ 0.30656 0.00000 0.04507 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.01299 0.02249 107 2S 0.00000 0.00000 0.00000 0.27705 0.47987 108 2PX 0.00000 0.00489 0.00000 -0.02477 -0.05216 109 2PY 0.00000 -0.00847 0.00000 -0.02355 -0.02477 110 2PZ 0.03882 0.00000 -0.03621 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 -0.79676 -1.38002 112 3PX 0.00000 -0.80611 0.00000 -0.20586 -0.03006 113 3PY 0.00000 1.39622 0.00000 0.20765 -0.20586 114 3PZ 0.10103 0.00000 -0.11269 0.00000 0.00000 115 4XX 0.00000 -0.25802 0.00000 -0.18982 -0.31647 116 4YY 0.00000 0.25802 0.00000 0.03248 0.04395 117 4ZZ 0.00000 0.00000 0.00000 0.20017 0.34671 118 4XY 0.00000 0.17202 0.00000 -0.20809 -0.36863 119 4XZ 0.29810 0.00000 0.07806 0.00000 0.00000 120 4YZ -0.30656 0.00000 0.04507 0.00000 0.00000 91 92 93 94 95 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.34731 2.34731 2.35656 2.37692 2.37692 1 1 H 1S 0.00000 0.00000 -0.28137 -0.10036 0.17383 2 2S 0.00000 0.00000 0.09313 0.17543 -0.30385 3 3PX 0.00000 0.00000 -0.18224 -0.23887 -0.10762 4 3PY 0.00000 0.00000 0.10522 -0.38344 -0.23887 5 3PZ 0.27194 0.15700 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.10180 0.00122 0.00212 7 2S 0.00000 0.00000 -0.09668 0.19818 0.34325 8 3PX 0.00000 0.00000 0.17392 -0.02457 -0.07742 9 3PY 0.00000 0.00000 0.10041 -0.04905 -0.02457 10 3PZ 0.67288 -0.38849 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00000 -0.28137 0.20072 0.00000 12 2S 0.00000 0.00000 0.09313 -0.35085 0.00000 13 3PX 0.00000 0.00000 0.00000 0.00000 -0.52135 14 3PY 0.00000 0.00000 -0.21044 0.03029 0.00000 15 3PZ 0.00000 -0.31401 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.10180 0.00122 -0.00212 17 2S 0.00000 0.00000 -0.09668 0.19818 -0.34325 18 3PX 0.00000 0.00000 -0.17392 0.02457 -0.07742 19 3PY 0.00000 0.00000 0.10041 -0.04905 0.02457 20 3PZ -0.67288 -0.38849 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00000 -0.28137 -0.10036 -0.17383 22 2S 0.00000 0.00000 0.09313 0.17543 0.30385 23 3PX 0.00000 0.00000 0.18224 0.23887 -0.10762 24 3PY 0.00000 0.00000 0.10522 -0.38344 0.23887 25 3PZ -0.27194 0.15700 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00000 0.10180 -0.00245 0.00000 27 2S 0.00000 0.00000 -0.09668 -0.39636 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 -0.03486 29 3PY 0.00000 0.00000 -0.20082 -0.09160 0.00000 30 3PZ 0.00000 0.77697 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.02465 -0.01321 -0.02288 32 2S 0.00000 0.00000 -0.43931 -0.42545 -0.73689 33 2PX 0.00000 0.00000 0.32017 -0.29786 0.39489 34 2PY 0.00000 0.00000 0.18485 0.73882 -0.29786 35 2PZ -0.03677 0.02123 0.00000 0.00000 0.00000 36 3S 0.00000 0.00000 -0.57436 -0.58765 -1.01783 37 3PX 0.00000 0.00000 0.11027 -0.51877 0.05041 38 3PY 0.00000 0.00000 0.06367 0.64944 -0.51877 39 3PZ -0.05040 0.02910 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 -0.06723 0.34849 -0.13749 41 4YY 0.00000 0.00000 -0.05916 -0.40730 0.03563 42 4ZZ 0.00000 0.00000 0.37571 0.07172 0.12422 43 4XY 0.00000 0.00000 -0.00808 -0.09995 0.32094 44 4XZ -0.31726 0.17373 0.00000 0.00000 0.00000 45 4YZ -0.17373 0.11665 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.02465 0.02642 0.00000 47 2S 0.00000 0.00000 -0.43931 0.85089 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.91079 49 2PY 0.00000 0.00000 -0.36970 0.22292 0.00000 50 2PZ 0.00000 -0.04246 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 -0.57436 1.17529 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.94895 53 3PY 0.00000 0.00000 -0.12733 -0.24910 0.00000 54 3PZ 0.00000 -0.05820 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.05512 0.28678 0.00000 56 4YY 0.00000 0.00000 -0.07127 -0.16916 0.00000 57 4ZZ 0.00000 0.00000 0.37571 -0.14344 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.49406 59 4XZ -0.01635 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.41756 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.02465 -0.01321 0.02288 62 2S 0.00000 0.00000 -0.43931 -0.42545 0.73689 63 2PX 0.00000 0.00000 -0.32017 0.29786 0.39489 64 2PY 0.00000 0.00000 0.18485 0.73882 0.29786 65 2PZ 0.03677 0.02123 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 -0.57436 -0.58765 1.01783 67 3PX 0.00000 0.00000 -0.11027 0.51877 0.05041 68 3PY 0.00000 0.00000 0.06367 0.64944 0.51877 69 3PZ 0.05040 0.02910 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.06723 0.34849 0.13749 71 4YY 0.00000 0.00000 -0.05916 -0.40730 -0.03563 72 4ZZ 0.00000 0.00000 0.37571 0.07172 -0.12422 73 4XY 0.00000 0.00000 0.00808 0.09995 0.32094 74 4XZ -0.31726 -0.17373 0.00000 0.00000 0.00000 75 4YZ 0.17373 0.11665 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.00000 -0.05542 0.04038 0.00000 77 2S 0.00000 0.00000 -0.22119 0.32073 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.04385 79 2PY 0.00000 0.00000 -0.18410 0.03724 0.00000 80 2PZ 0.00000 0.04017 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 1.26988 -1.54615 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 2.03874 83 3PY 0.00000 0.00000 -0.16170 0.47678 0.00000 84 3PZ 0.00000 0.07514 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.06616 -0.23146 0.00000 86 4YY 0.00000 0.00000 0.23056 -0.17524 0.00000 87 4ZZ 0.00000 0.00000 -0.57901 0.45295 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.55156 89 4XZ -0.11703 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.11904 0.00000 0.00000 0.00000 91 11 N 1S 0.00000 0.00000 -0.05542 -0.02019 0.03497 92 2S 0.00000 0.00000 -0.22119 -0.16036 0.27776 93 2PX 0.00000 0.00000 -0.15944 0.00286 0.03889 94 2PY 0.00000 0.00000 0.09205 0.04220 0.00286 95 2PZ -0.03479 -0.02009 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 1.26988 0.77308 -1.33901 97 3PX 0.00000 0.00000 -0.14004 0.67635 0.86727 98 3PY 0.00000 0.00000 0.08085 1.64825 0.67635 99 3PZ -0.06507 -0.03757 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.18946 -0.26360 -0.37077 101 4YY 0.00000 0.00000 0.10726 0.46695 0.01856 102 4ZZ 0.00000 0.00000 -0.57901 -0.22648 0.39227 103 4XY 0.00000 0.00000 -0.08220 -0.22478 -0.16223 104 4XZ -0.11854 -0.00087 0.00000 0.00000 0.00000 105 4YZ 0.00087 0.11753 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 -0.05542 -0.02019 -0.03497 107 2S 0.00000 0.00000 -0.22119 -0.16036 -0.27776 108 2PX 0.00000 0.00000 0.15944 -0.00286 0.03889 109 2PY 0.00000 0.00000 0.09205 0.04220 -0.00286 110 2PZ 0.03479 -0.02009 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 1.26988 0.77308 1.33901 112 3PX 0.00000 0.00000 0.14004 -0.67635 0.86727 113 3PY 0.00000 0.00000 0.08085 1.64825 -0.67635 114 3PZ 0.06507 -0.03757 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.18946 -0.26360 0.37077 116 4YY 0.00000 0.00000 0.10726 0.46695 -0.01856 117 4ZZ 0.00000 0.00000 -0.57901 -0.22648 -0.39227 118 4XY 0.00000 0.00000 0.08220 0.22478 -0.16223 119 4XZ -0.11854 0.00087 0.00000 0.00000 0.00000 120 4YZ -0.00087 0.11753 0.00000 0.00000 0.00000 96 97 98 99 100 (A2')--V (A1")--V (E')--V (E')--V (E")--V Eigenvalues -- 2.44112 2.47244 2.49617 2.49617 2.59835 1 1 H 1S 0.00000 0.00000 -0.15871 -0.27490 0.00000 2 2S 0.00000 0.00000 -0.08623 -0.14935 0.00000 3 3PX -0.12054 0.00000 0.03784 -0.00713 0.00000 4 3PY -0.20877 0.00000 0.05082 -0.03784 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 6 2 H 1S 0.00000 0.00000 0.03881 -0.06722 0.00000 7 2S 0.00000 0.00000 -0.17928 0.31052 0.00000 8 3PX -0.26209 0.00000 0.27847 0.08565 0.00000 9 3PY 0.45396 0.00000 -0.40720 -0.27847 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13270 11 3 H 1S 0.00000 0.00000 0.31743 0.00000 0.00000 12 2S 0.00000 0.00000 0.17245 0.00000 0.00000 13 3PX 0.24107 0.00000 0.00000 -0.07267 0.00000 14 3PY 0.00000 0.00000 -0.01471 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.76339 16 4 H 1S 0.00000 0.00000 0.03881 0.06722 0.00000 17 2S 0.00000 0.00000 -0.17928 -0.31052 0.00000 18 3PX -0.26209 0.00000 -0.27847 0.08565 0.00000 19 3PY -0.45396 0.00000 -0.40720 0.27847 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13270 21 5 H 1S 0.00000 0.00000 -0.15871 0.27490 0.00000 22 2S 0.00000 0.00000 -0.08623 0.14935 0.00000 23 3PX -0.12054 0.00000 -0.03784 -0.00713 0.00000 24 3PY 0.20877 0.00000 0.05082 0.03784 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.38169 26 6 H 1S 0.00000 0.00000 -0.07761 0.00000 0.00000 27 2S 0.00000 0.00000 0.35856 0.00000 0.00000 28 3PX 0.52419 0.00000 0.00000 0.56797 0.00000 29 3PY 0.00000 0.00000 0.07512 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.26540 31 7 B 1S 0.00000 0.00000 -0.00773 0.01339 0.00000 32 2S 0.00000 0.00000 -0.41944 0.72649 0.00000 33 2PX 0.15557 0.00000 0.41729 -0.36523 0.00000 34 2PY -0.26945 0.00000 -0.11661 -0.41729 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 36 3S 0.00000 0.00000 -0.83886 1.45295 0.00000 37 3PX 0.37740 0.00000 0.14653 -0.92536 0.00000 38 3PY -0.65368 0.00000 0.75616 -0.14653 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 40 4XX 0.07700 0.00000 -0.40780 -0.05586 0.00000 41 4YY -0.07700 0.00000 0.21211 0.39481 0.00000 42 4ZZ 0.00000 0.00000 0.14817 -0.25664 0.00000 43 4XY -0.05133 0.00000 0.26019 0.05746 0.00000 44 4XZ 0.00000 0.26165 0.00000 0.00000 0.11070 45 4YZ 0.00000 -0.45319 0.00000 0.00000 0.06699 46 8 B 1S 0.00000 0.00000 0.01546 0.00000 0.00000 47 2S 0.00000 0.00000 0.83887 0.00000 0.00000 48 2PX -0.31113 0.00000 0.00000 0.35754 0.00000 49 2PY 0.00000 0.00000 0.60615 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03864 51 3S 0.00000 0.00000 1.67772 0.00000 0.00000 52 3PX -0.75481 0.00000 0.00000 -0.67157 0.00000 53 3PY 0.00000 0.00000 1.00995 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05964 55 4XX 0.00000 0.00000 0.27603 0.00000 0.00000 56 4YY 0.00000 0.00000 0.11535 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.29634 0.00000 0.00000 58 4XY 0.10267 0.00000 0.00000 0.50812 0.00000 59 4XZ 0.00000 -0.52330 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.25872 61 9 B 1S 0.00000 0.00000 -0.00773 -0.01339 0.00000 62 2S 0.00000 0.00000 -0.41944 -0.72649 0.00000 63 2PX 0.15557 0.00000 -0.41729 -0.36523 0.00000 64 2PY 0.26945 0.00000 -0.11661 0.41729 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01932 66 3S 0.00000 0.00000 -0.83886 -1.45295 0.00000 67 3PX 0.37740 0.00000 -0.14653 -0.92536 0.00000 68 3PY 0.65368 0.00000 0.75616 0.14653 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.02982 70 4XX -0.07700 0.00000 -0.40780 0.05586 0.00000 71 4YY 0.07700 0.00000 0.21211 -0.39481 0.00000 72 4ZZ 0.00000 0.00000 0.14817 0.25664 0.00000 73 4XY -0.05133 0.00000 -0.26019 0.05746 0.00000 74 4XZ 0.00000 0.26165 0.00000 0.00000 -0.11070 75 4YZ 0.00000 0.45319 0.00000 0.00000 0.06699 76 10 N 1S 0.00000 0.00000 -0.05398 0.00000 0.00000 77 2S 0.00000 0.00000 -0.06807 0.00000 0.00000 78 2PX -0.14862 0.00000 0.00000 0.05990 0.00000 79 2PY 0.00000 0.00000 -0.03790 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02790 81 3S 0.00000 0.00000 1.06350 0.00000 0.00000 82 3PX 0.83509 0.00000 0.00000 -1.23436 0.00000 83 3PY 0.00000 0.00000 -1.41182 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16082 85 4XX 0.00000 0.00000 0.44733 0.00000 0.00000 86 4YY 0.00000 0.00000 -0.07649 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.47521 0.00000 0.00000 88 4XY -0.28004 0.00000 0.00000 0.50099 0.00000 89 4XZ 0.00000 0.63513 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.62632 91 11 N 1S 0.00000 0.00000 0.02699 0.04675 0.00000 92 2S 0.00000 0.00000 0.03403 0.05895 0.00000 93 2PX 0.07431 0.00000 -0.00953 0.04340 0.00000 94 2PY 0.12870 0.00000 -0.05440 0.00953 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 96 3S 0.00000 0.00000 -0.53175 -0.92102 0.00000 97 3PX -0.41754 0.00000 1.14583 0.75027 0.00000 98 3PY -0.72321 0.00000 0.57282 -1.14583 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08041 100 4XX 0.21003 0.00000 -0.35264 0.14071 0.00000 101 4YY -0.21003 0.00000 0.16722 -0.46186 0.00000 102 4ZZ 0.00000 0.00000 0.23760 0.41154 0.00000 103 4XY 0.14002 0.00000 -0.34789 -0.10157 0.00000 104 4XZ 0.00000 -0.31756 0.00000 0.00000 0.31686 105 4YZ 0.00000 -0.55004 0.00000 0.00000 -0.07750 106 12 N 1S 0.00000 0.00000 0.02699 -0.04675 0.00000 107 2S 0.00000 0.00000 0.03403 -0.05895 0.00000 108 2PX 0.07431 0.00000 0.00953 0.04340 0.00000 109 2PY -0.12870 0.00000 -0.05440 -0.00953 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01395 111 3S 0.00000 0.00000 -0.53175 0.92102 0.00000 112 3PX -0.41754 0.00000 -1.14583 0.75027 0.00000 113 3PY 0.72321 0.00000 0.57282 1.14583 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.08041 115 4XX -0.21003 0.00000 -0.35264 -0.14071 0.00000 116 4YY 0.21003 0.00000 0.16722 0.46186 0.00000 117 4ZZ 0.00000 0.00000 0.23760 -0.41154 0.00000 118 4XY 0.14002 0.00000 0.34789 -0.10157 0.00000 119 4XZ 0.00000 -0.31756 0.00000 0.00000 -0.31686 120 4YZ 0.00000 0.55004 0.00000 0.00000 -0.07750 101 102 103 104 105 (E")--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 2.59835 2.71119 2.71119 2.73524 2.90052 1 1 H 1S 0.00000 0.01567 -0.02715 0.00000 -0.02001 2 2S 0.00000 0.01214 -0.02102 0.00000 -0.06701 3 3PX 0.00000 -0.14551 0.09841 0.00000 0.03063 4 3PY 0.00000 -0.06962 -0.14551 0.00000 -0.33275 5 3PZ 0.66111 0.00000 0.00000 -0.47900 0.00000 6 2 H 1S 0.00000 0.00102 0.00176 0.00000 0.03062 7 2S 0.00000 -0.05440 -0.09422 0.00000 0.02094 8 3PX 0.00000 -0.25617 0.04046 0.00000 -0.28294 9 3PY 0.00000 0.33626 -0.25617 0.00000 0.00247 10 3PZ -0.22984 0.00000 0.00000 0.24888 0.00000 11 3 H 1S 0.00000 -0.03135 0.00000 0.00000 0.00000 12 2S 0.00000 -0.02428 0.00000 0.00000 0.00000 13 3PX 0.00000 0.00000 -0.15363 0.00000 -0.54571 14 3PY 0.00000 0.18242 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 -0.47900 0.00000 16 4 H 1S 0.00000 0.00102 -0.00176 0.00000 -0.03062 17 2S 0.00000 -0.05440 0.09422 0.00000 -0.02094 18 3PX 0.00000 0.25617 0.04046 0.00000 -0.28294 19 3PY 0.00000 0.33626 0.25617 0.00000 -0.00247 20 3PZ 0.22984 0.00000 0.00000 0.24888 0.00000 21 5 H 1S 0.00000 0.01567 0.02715 0.00000 0.02001 22 2S 0.00000 0.01214 0.02102 0.00000 0.06701 23 3PX 0.00000 0.14551 0.09841 0.00000 0.03063 24 3PY 0.00000 -0.06962 0.14551 0.00000 0.33275 25 3PZ -0.66111 0.00000 0.00000 -0.47900 0.00000 26 6 H 1S 0.00000 -0.00203 0.00000 0.00000 0.00000 27 2S 0.00000 0.10879 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.48416 0.00000 -0.28722 29 3PY 0.00000 -0.10745 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.24888 0.00000 31 7 B 1S 0.00000 0.01454 0.02518 0.00000 0.10794 32 2S 0.00000 -0.36597 -0.63389 0.00000 -0.72252 33 2PX 0.00000 0.37670 0.06347 0.00000 -0.41000 34 2PY 0.00000 -0.37151 0.37670 0.00000 -0.04085 35 2PZ -0.03346 0.00000 0.00000 0.04609 0.00000 36 3S 0.00000 -0.63616 -1.10187 0.00000 -0.62713 37 3PX 0.00000 0.38403 0.47637 0.00000 0.36336 38 3PY 0.00000 0.03292 0.38403 0.00000 0.14466 39 3PZ 0.05165 0.00000 0.00000 -0.05858 0.00000 40 4XX 0.00000 0.11979 -0.03996 0.00000 0.64003 41 4YY 0.00000 -0.23025 -0.15137 0.00000 0.20235 42 4ZZ 0.00000 0.18986 0.32884 0.00000 0.45921 43 4XY 0.00000 0.06432 0.27636 0.00000 -0.08339 44 4XZ 0.19481 0.00000 0.00000 -0.24935 0.00000 45 4YZ 0.11070 0.00000 0.00000 -0.14396 0.00000 46 8 B 1S 0.00000 -0.02908 0.00000 0.00000 0.00000 47 2S 0.00000 0.73195 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.58900 0.00000 -0.33925 49 2PY 0.00000 0.28096 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.04609 0.00000 51 3S 0.00000 1.27233 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.18880 0.00000 0.11280 53 3PY 0.00000 0.69809 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.05858 0.00000 55 4XX 0.00000 0.38196 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.16104 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.37971 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.16496 0.00000 -0.52107 59 4XZ 0.00308 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.28793 0.00000 61 9 B 1S 0.00000 0.01454 -0.02518 0.00000 -0.10794 62 2S 0.00000 -0.36597 0.63389 0.00000 0.72252 63 2PX 0.00000 -0.37670 0.06347 0.00000 -0.41000 64 2PY 0.00000 -0.37151 -0.37670 0.00000 0.04085 65 2PZ 0.03346 0.00000 0.00000 0.04609 0.00000 66 3S 0.00000 -0.63616 1.10187 0.00000 0.62713 67 3PX 0.00000 -0.38403 0.47637 0.00000 0.36336 68 3PY 0.00000 0.03292 -0.38403 0.00000 -0.14466 69 3PZ -0.05165 0.00000 0.00000 -0.05858 0.00000 70 4XX 0.00000 0.11979 0.03996 0.00000 -0.64003 71 4YY 0.00000 -0.23025 0.15137 0.00000 -0.20235 72 4ZZ 0.00000 0.18986 -0.32884 0.00000 -0.45921 73 4XY 0.00000 -0.06432 0.27636 0.00000 -0.08339 74 4XZ 0.19481 0.00000 0.00000 0.24935 0.00000 75 4YZ -0.11070 0.00000 0.00000 -0.14396 0.00000 76 10 N 1S 0.00000 -0.05471 0.00000 0.00000 0.00000 77 2S 0.00000 -0.59309 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.18968 0.00000 -0.19727 79 2PY 0.00000 0.16353 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01517 0.00000 81 3S 0.00000 2.22510 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.53372 0.00000 0.12286 83 3PY 0.00000 -0.64889 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.08824 0.00000 85 4XX 0.00000 0.71366 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.21527 0.00000 0.00000 0.00000 87 4ZZ 0.00000 -0.54526 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.16353 0.00000 0.78890 89 4XZ 0.10544 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 0.02735 -0.04738 0.00000 -0.02709 92 2S 0.00000 0.29655 -0.51363 0.00000 0.16375 93 2PX 0.00000 0.01132 0.17007 0.00000 -0.02131 94 2PY 0.00000 0.18314 0.01132 0.00000 -0.10159 95 2PZ -0.02416 0.00000 0.00000 -0.01517 0.00000 96 3S 0.00000 -1.11255 1.92699 0.00000 0.44802 97 3PX 0.00000 0.51209 -0.35323 0.00000 -0.13725 98 3PY 0.00000 0.23807 0.51209 0.00000 0.15017 99 3PZ -0.13928 0.00000 0.00000 0.08824 0.00000 100 4XX 0.00000 -0.11470 -0.04664 0.00000 0.30998 101 4YY 0.00000 -0.13450 0.47825 0.00000 -0.24517 102 4ZZ 0.00000 0.27263 -0.47221 0.00000 -0.11744 103 4XY 0.00000 -0.30304 0.36136 0.00000 0.23375 104 4XZ -0.44338 0.00000 0.00000 0.43210 0.00000 105 4YZ 0.31686 0.00000 0.00000 -0.24947 0.00000 106 12 N 1S 0.00000 0.02735 0.04738 0.00000 0.02709 107 2S 0.00000 0.29655 0.51363 0.00000 -0.16375 108 2PX 0.00000 -0.01132 0.17007 0.00000 -0.02131 109 2PY 0.00000 0.18314 -0.01132 0.00000 0.10159 110 2PZ 0.02416 0.00000 0.00000 -0.01517 0.00000 111 3S 0.00000 -1.11255 -1.92699 0.00000 -0.44802 112 3PX 0.00000 -0.51209 -0.35323 0.00000 -0.13725 113 3PY 0.00000 0.23807 -0.51209 0.00000 -0.15017 114 3PZ 0.13928 0.00000 0.00000 0.08824 0.00000 115 4XX 0.00000 -0.11470 0.04664 0.00000 -0.30998 116 4YY 0.00000 -0.13450 -0.47825 0.00000 0.24517 117 4ZZ 0.00000 0.27263 0.47221 0.00000 0.11744 118 4XY 0.00000 0.30304 0.36136 0.00000 0.23375 119 4XZ -0.44338 0.00000 0.00000 -0.43210 0.00000 120 4YZ -0.31686 0.00000 0.00000 -0.24947 0.00000 106 107 108 109 110 (E')--V (A1')--V (A2')--V (E')--V (E')--V Eigenvalues -- 2.90052 2.90130 3.11325 3.14820 3.14820 1 1 H 1S 0.01155 -0.08282 0.00000 0.21367 -0.37009 2 2S 0.03869 -0.24086 0.00000 0.22647 -0.39225 3 3PX -0.33275 0.22010 0.18651 -0.33374 0.46406 4 3PY -0.35359 -0.12707 0.32304 0.07869 -0.33374 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.01768 0.03579 0.00000 -0.22833 -0.39548 7 2S 0.01209 0.20148 0.00000 -0.24977 -0.43261 8 3PX 0.00247 -0.27959 -0.14422 0.40004 0.67283 9 3PY -0.28580 -0.16142 0.24980 0.21090 0.40004 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.02311 -0.08282 0.00000 -0.42735 0.00000 12 2S -0.07738 -0.24086 0.00000 -0.45294 0.00000 13 3PX 0.00000 0.00000 -0.37302 0.00000 -0.11399 14 3PY 0.22274 0.25415 0.00000 0.65675 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.01768 0.03579 0.00000 -0.22833 0.39548 17 2S 0.01209 0.20148 0.00000 -0.24977 0.43261 18 3PX -0.00247 0.27959 -0.14422 -0.40004 0.67283 19 3PY -0.28580 -0.16142 -0.24980 0.21090 -0.40004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.01155 -0.08282 0.00000 0.21367 0.37009 22 2S 0.03869 -0.24086 0.00000 0.22647 0.39225 23 3PX 0.33275 -0.22010 0.18651 0.33374 0.46406 24 3PY -0.35359 -0.12707 -0.32304 0.07869 0.33374 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.03536 0.03579 0.00000 0.45666 0.00000 27 2S -0.02418 0.20148 0.00000 0.49954 0.00000 28 3PX 0.00000 0.00000 0.28844 0.00000 -0.02006 29 3PY -0.28152 0.32285 0.00000 0.90380 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.06232 0.05981 0.00000 -0.00170 -0.00294 32 2S -0.41715 -1.01617 0.00000 0.13201 0.22864 33 2PX -0.04085 0.04911 -0.18508 0.16187 0.32571 34 2PY -0.36283 0.02835 0.32057 0.13880 0.16187 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.36207 -0.64852 0.00000 0.13494 0.23372 37 3PX 0.14466 0.14706 -0.03778 0.09964 0.20385 38 3PY 0.19632 0.08491 0.06543 0.08879 0.09964 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.08174 0.12747 0.48518 0.26673 0.41407 41 4YY 0.56809 -0.12890 -0.48518 -0.01851 0.01587 42 4ZZ 0.26513 0.51246 0.00000 -0.07021 -0.12161 43 4XY 0.25269 0.25637 -0.32345 0.22990 0.43015 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 -0.12464 0.05981 0.00000 0.00340 0.00000 47 2S 0.83429 -1.01617 0.00000 -0.26401 0.00000 48 2PX 0.00000 0.00000 0.37016 0.00000 0.04535 49 2PY -0.43358 -0.05671 0.00000 0.41917 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.72414 -0.64852 0.00000 -0.26987 0.00000 52 3PX 0.00000 0.00000 0.07555 0.00000 0.03127 53 3PY 0.44688 -0.16982 0.00000 0.26138 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.43222 -0.25709 0.00000 0.23925 0.00000 56 4YY -0.54047 0.25566 0.00000 -0.73570 0.00000 57 4ZZ -0.53025 0.51246 0.00000 0.14042 0.00000 58 4XY 0.00000 0.00000 0.64690 0.00000 0.03195 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 0.06232 0.05981 0.00000 -0.00170 0.00294 62 2S -0.41715 -1.01617 0.00000 0.13201 -0.22864 63 2PX 0.04085 -0.04911 -0.18508 -0.16187 0.32571 64 2PY -0.36283 0.02835 -0.32057 0.13880 -0.16187 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.36207 -0.64852 0.00000 0.13494 -0.23372 67 3PX -0.14466 -0.14706 -0.03778 -0.09964 0.20385 68 3PY 0.19632 0.08491 -0.06543 0.08879 -0.09964 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.08174 0.12747 -0.48518 0.26673 -0.41407 71 4YY 0.56809 -0.12890 0.48518 -0.01851 -0.01587 72 4ZZ 0.26513 0.51246 0.00000 -0.07021 0.12161 73 4XY -0.25269 -0.25637 -0.32345 -0.22990 0.43015 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 -0.03129 -0.07300 0.00000 -0.04295 0.00000 77 2S 0.18908 -0.07017 0.00000 0.33345 0.00000 78 2PX 0.00000 0.00000 -0.29604 0.00000 0.07811 79 2PY 0.03734 0.05422 0.00000 0.31942 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.51733 1.55989 0.00000 0.30899 0.00000 82 3PX 0.00000 0.00000 -0.15061 0.00000 -0.03787 83 3PY -0.22395 -0.14437 0.00000 0.54075 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.07960 0.47159 0.00000 -0.21960 0.00000 86 4YY -0.00476 -0.24275 0.00000 0.21484 0.00000 87 4ZZ -0.13561 -0.47106 0.00000 -0.16474 0.00000 88 4XY 0.00000 0.00000 0.70057 0.00000 0.15055 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 -0.03719 92 2S -0.09454 -0.07017 0.00000 -0.16673 0.28878 93 2PX -0.10159 0.04696 0.14802 -0.10449 0.25909 94 2PY -0.13861 -0.02711 0.25638 0.13844 -0.10449 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.25866 1.55989 0.00000 -0.15449 0.26759 97 3PX 0.15017 -0.12503 0.07530 -0.25055 0.39609 98 3PY 0.03616 0.07218 0.13043 0.10678 -0.25055 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.50424 -0.06417 -0.52542 0.04467 0.14846 101 4YY -0.54166 0.29301 0.52542 -0.04229 -0.15258 102 4ZZ 0.06780 -0.47106 0.00000 0.08237 -0.14267 103 4XY 0.32051 0.35717 -0.35028 0.17380 -0.15048 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 0.03719 107 2S -0.09454 -0.07017 0.00000 -0.16673 -0.28878 108 2PX 0.10159 -0.04696 0.14802 0.10449 0.25909 109 2PY -0.13861 -0.02711 -0.25638 0.13844 0.10449 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.25866 1.55989 0.00000 -0.15449 -0.26759 112 3PX -0.15017 0.12503 0.07530 0.25055 0.39609 113 3PY 0.03616 0.07218 -0.13043 0.10678 0.25055 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.50424 -0.06417 0.52542 0.04467 -0.14846 116 4YY -0.54166 0.29301 -0.52542 -0.04229 0.15258 117 4ZZ 0.06780 -0.47106 0.00000 0.08237 0.14267 118 4XY -0.32051 -0.35717 -0.35028 -0.17380 -0.15048 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 -- 3.15236 3.44217 3.44217 3.56573 3.62913 1 1 H 1S -0.36251 0.69431 0.40086 -0.34145 -0.11573 2 2S -0.40259 0.38583 0.22276 -0.12140 -0.08996 3 3PX 0.48558 -0.69049 -0.22892 0.22908 0.22315 4 3PY -0.28035 0.22892 0.42616 -0.13226 0.07369 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.27677 -0.21198 0.12238 0.08304 -0.19053 7 2S -0.15469 -0.29877 0.17249 0.46150 -0.00554 8 3PX 0.46028 0.30756 -0.20008 -0.13646 0.15645 9 3PY 0.26574 0.20008 -0.07653 -0.07879 0.12309 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.36251 0.00000 -0.80172 -0.34145 0.23145 12 2S -0.40259 0.00000 -0.44552 -0.12140 0.17992 13 3PX 0.00000 -0.29399 0.00000 0.00000 0.00000 14 3PY 0.56070 0.00000 0.82266 0.26452 -0.31281 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.27677 0.21198 0.12238 0.08304 -0.19053 17 2S -0.15469 0.29877 0.17249 0.46150 -0.00554 18 3PX -0.46028 0.30756 0.20008 0.13646 -0.15645 19 3PY 0.26574 -0.20008 -0.07653 -0.07879 0.12309 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.36251 -0.69431 0.40086 -0.34145 -0.11573 22 2S -0.40259 -0.38583 0.22276 -0.12140 -0.08996 23 3PX -0.48558 -0.69049 0.22892 -0.22908 -0.22315 24 3PY -0.28035 -0.22892 0.42616 -0.13226 0.07369 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.27677 0.00000 -0.24477 0.08304 0.38107 27 2S -0.15469 0.00000 -0.34499 0.46150 0.01107 28 3PX 0.00000 -0.03899 0.00000 0.00000 0.00000 29 3PY -0.53149 0.00000 -0.42308 0.15757 0.39407 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.01556 -0.13195 0.07618 0.22258 0.17796 32 2S 0.26887 0.94989 -0.54842 -1.46768 -1.37853 33 2PX 0.19819 0.13687 -0.24190 -0.32917 0.00995 34 2PY 0.11442 0.24190 0.14245 -0.19004 0.01520 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.16648 -0.06233 0.03599 -0.10773 0.32468 37 3PX -0.04015 0.32471 -0.04564 -0.50553 -0.08927 38 3PY -0.02318 0.04564 -0.27201 -0.29187 -0.08620 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.24693 -0.14716 0.27403 0.87577 0.97644 41 4YY -0.07776 -0.73489 0.23522 1.30735 0.81058 42 4ZZ -0.12360 -0.56330 0.32522 0.81107 0.65851 43 4XY 0.32469 0.36941 -0.33933 -0.43158 0.02242 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 -0.01556 0.00000 -0.15236 0.22258 -0.35592 47 2S 0.26886 0.00000 1.09684 -1.46768 2.75707 48 2PX 0.00000 -0.28211 0.00000 0.00000 0.00000 49 2PY -0.22885 0.00000 -0.27653 0.38009 0.03244 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.16648 0.00000 -0.07198 -0.10773 -0.64935 52 3PX 0.00000 0.24566 0.00000 0.00000 0.00000 53 3PY 0.04636 0.00000 -0.35106 0.58374 -0.24081 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.24011 0.00000 -0.99883 1.52314 -1.67046 56 4YY 0.40927 0.00000 -0.01967 0.65998 -1.90358 57 4ZZ -0.12360 0.00000 -0.65044 0.81107 -1.31702 58 4XY 0.00000 -0.21832 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 -0.01556 0.13195 0.07618 0.22258 0.17796 62 2S 0.26887 -0.94989 -0.54842 -1.46768 -1.37853 63 2PX -0.19819 0.13687 0.24190 0.32917 -0.00995 64 2PY 0.11442 -0.24190 0.14245 -0.19004 0.01520 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.16648 0.06233 0.03599 -0.10773 0.32468 67 3PX 0.04015 0.32471 0.04564 0.50553 0.08927 68 3PY -0.02318 -0.04564 -0.27201 -0.29187 -0.08620 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.24693 0.14716 0.27403 0.87577 0.97644 71 4YY -0.07776 0.73489 0.23522 1.30735 0.81058 72 4ZZ -0.12360 0.56330 0.32522 0.81107 0.65851 73 4XY -0.32469 0.36941 0.33933 0.43158 -0.02242 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 -0.06397 0.00000 -0.06566 -0.01436 0.12753 77 2S 0.34739 0.00000 0.19010 0.22102 -0.15468 78 2PX 0.00000 0.07810 0.00000 0.00000 0.00000 79 2PY 0.26085 0.00000 0.47021 0.23119 -0.12794 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.40866 0.00000 0.62387 -0.65335 -1.39893 82 3PX 0.00000 0.34093 0.00000 0.00000 0.00000 83 3PY 0.46309 0.00000 0.79130 0.64822 0.24494 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.19344 0.00000 -0.73171 -0.79814 0.27163 86 4YY 0.09441 0.00000 0.66694 0.37277 -0.02100 87 4ZZ -0.25957 0.00000 -0.33852 -0.02549 0.55856 88 4XY 0.00000 0.29172 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 -0.06397 0.05686 0.03283 -0.01436 -0.06376 92 2S 0.34739 -0.16463 -0.09505 0.22102 0.07734 93 2PX 0.22590 -0.33313 -0.23743 0.20021 -0.00807 94 2PY -0.13042 0.23743 0.05897 -0.11559 -0.14192 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.40866 -0.54029 -0.31194 -0.65335 0.69947 97 3PX 0.40105 -0.50824 -0.49027 0.56138 -0.41278 98 3PY -0.23155 0.49027 -0.05787 -0.32411 -0.47002 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.02245 -0.16537 -0.34812 0.08005 0.03852 101 4YY -0.12148 0.22147 0.38050 -0.50541 -0.16383 102 4ZZ -0.25957 0.29316 0.16926 -0.02549 -0.27928 103 4XY -0.14392 0.67856 0.22334 -0.58545 -0.03009 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 -0.06397 -0.05686 0.03283 -0.01436 -0.06376 107 2S 0.34739 0.16463 -0.09505 0.22102 0.07734 108 2PX -0.22590 -0.33313 0.23743 -0.20021 0.00807 109 2PY -0.13042 -0.23743 0.05897 -0.11559 -0.14192 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.40866 0.54029 -0.31194 -0.65335 0.69947 112 3PX -0.40105 -0.50824 0.49027 -0.56138 0.41278 113 3PY -0.23155 -0.49027 -0.05787 -0.32411 -0.47002 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.02245 0.16537 -0.34812 0.08005 0.03852 116 4YY -0.12148 -0.22147 0.38050 -0.50541 -0.16383 117 4ZZ -0.25957 -0.29316 0.16926 -0.02549 -0.27928 118 4XY 0.14392 0.67856 -0.22334 0.58545 0.03009 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 -- 3.62913 4.02030 4.16619 4.16619 4.31307 1 1 H 1S -0.20044 -0.20244 0.44376 -0.25621 0.59190 2 2S -0.15581 -0.15136 0.02815 -0.01625 -0.05672 3 3PX 0.18398 0.21911 -0.41125 0.25671 -0.47221 4 3PY -0.22315 -0.12650 0.25671 -0.11484 0.27263 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.33001 0.43371 -0.02237 -0.01292 -0.10150 7 2S 0.00959 -0.17198 -0.35874 -0.20712 -0.14982 8 3PX -0.30374 -0.39287 0.09075 -0.02665 0.12890 9 3PY -0.15645 -0.22682 -0.02665 0.12152 0.07442 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.20244 0.00000 0.51241 0.59190 12 2S 0.00000 -0.15136 0.00000 0.03250 -0.05672 13 3PX -0.20253 0.00000 0.03337 0.00000 0.00000 14 3PY 0.00000 0.25301 0.00000 -0.55946 -0.54527 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.33001 0.43371 0.02237 -0.01292 -0.10150 17 2S -0.00959 -0.17198 0.35874 -0.20712 -0.14982 18 3PX -0.30374 0.39287 0.09075 0.02665 -0.12890 19 3PY 0.15645 -0.22682 0.02665 0.12152 0.07442 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.20044 -0.20244 -0.44376 -0.25621 0.59190 22 2S 0.15581 -0.15136 -0.02815 -0.01625 -0.05672 23 3PX 0.18398 -0.21911 -0.41125 -0.25671 0.47221 24 3PY 0.22315 -0.12650 -0.25671 -0.11484 0.27263 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.43371 0.00000 0.02583 -0.10150 27 2S 0.00000 -0.17198 0.00000 0.41424 -0.14982 28 3PX -0.03276 0.00000 0.13691 0.00000 0.00000 29 3PY 0.00000 0.45365 0.00000 0.07536 -0.14884 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.30824 -0.19178 0.05743 0.03316 0.02313 32 2S 2.38769 1.28650 -0.41645 -0.24044 -0.59759 33 2PX -0.02670 -0.09938 -0.03291 -0.09690 -0.08160 34 2PY -0.00995 -0.05738 -0.09690 0.07898 -0.04711 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.56236 -0.57829 -0.78216 -0.45158 -0.54311 37 3PX 0.18927 0.49498 0.55126 0.70231 0.33247 38 3PY 0.08927 0.28578 0.70231 -0.25969 0.19195 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -1.56702 -1.19007 0.25136 0.42326 0.53084 41 4YY -1.52819 -0.68605 0.55869 0.04442 0.47250 42 4ZZ -1.14057 -0.63589 0.23512 0.13574 0.14147 43 4XY -0.12165 -0.50403 0.01384 -0.17744 0.05833 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 -0.19178 0.00000 -0.06631 0.02313 47 2S 0.00000 1.28650 0.00000 0.48088 -0.59759 48 2PX -0.00945 0.00000 0.13492 0.00000 0.00000 49 2PY 0.00000 0.11475 0.00000 -0.08885 0.09422 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 -0.57829 0.00000 0.90316 -0.54311 52 3PX 0.03466 0.00000 -0.66517 0.00000 0.00000 53 3PY 0.00000 -0.57155 0.00000 0.95674 -0.38391 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.43403 0.00000 -0.54442 0.44334 56 4YY 0.00000 -1.44209 0.00000 -0.39094 0.56000 57 4ZZ 0.00000 -0.63589 0.00000 -0.27149 0.14147 58 4XY -0.08282 0.00000 0.32117 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 0.30824 -0.19178 -0.05743 0.03316 0.02313 62 2S -2.38769 1.28650 0.41645 -0.24044 -0.59759 63 2PX -0.02670 0.09938 -0.03291 0.09690 0.08160 64 2PY 0.00995 -0.05738 0.09690 0.07898 -0.04711 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.56236 -0.57829 0.78216 -0.45158 -0.54311 67 3PX 0.18927 -0.49498 0.55126 -0.70231 -0.33247 68 3PY -0.08927 0.28578 -0.70231 -0.25969 0.19195 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 1.56702 -1.19007 -0.25136 0.42326 0.53084 71 4YY 1.52819 -0.68605 -0.55869 0.04442 0.47250 72 4ZZ 1.14057 -0.63589 -0.23512 0.13574 0.14147 73 4XY -0.12165 0.50403 0.01384 0.17744 -0.05833 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 -0.16788 0.00000 -0.41383 -0.23300 77 2S 0.00000 0.10041 0.00000 0.49192 0.45173 78 2PX 0.14657 0.00000 0.03204 0.00000 0.00000 79 2PY 0.00000 0.10649 0.00000 -0.09622 -0.18473 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 2.07733 0.00000 3.47490 1.60333 82 3PX 0.70834 0.00000 -0.27477 0.00000 0.00000 83 3PY 0.00000 -0.50656 0.00000 -0.62961 -0.35294 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.67191 0.00000 -1.32930 -0.73983 86 4YY 0.00000 0.00628 0.00000 -1.74666 -1.40057 87 4ZZ 0.00000 -0.59837 0.00000 -1.23285 -0.54770 88 4XY -0.09945 0.00000 0.00717 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 -0.11044 -0.16788 -0.35838 0.20691 -0.23300 92 2S 0.13396 0.10041 0.42601 -0.24596 0.45173 93 2PX 0.13260 0.09223 -0.06416 0.05554 -0.15998 94 2PY 0.00807 -0.05325 0.05554 -0.00003 0.09236 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 1.21151 2.07733 3.00935 -1.73745 1.60333 97 3PX -0.00662 -0.43870 -0.54090 0.15365 -0.30565 98 3PY 0.41278 0.25328 0.15365 -0.36348 0.17647 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.08246 -0.16327 -1.41960 0.82582 -1.23539 101 4YY -0.13459 -0.50237 -1.24426 0.71216 -0.90501 102 4ZZ -0.48373 -0.59837 -1.06768 0.61643 -0.54770 103 4XY -0.15157 -0.33910 0.18251 -0.10123 0.33037 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 0.11044 -0.16788 0.35838 0.20691 -0.23300 107 2S -0.13396 0.10041 -0.42601 -0.24596 0.45173 108 2PX 0.13260 -0.09223 -0.06416 -0.05554 0.15998 109 2PY -0.00807 -0.05325 -0.05554 -0.00003 0.09236 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -1.21151 2.07733 -3.00935 -1.73745 1.60333 112 3PX -0.00662 0.43870 -0.54090 -0.15365 0.30565 113 3PY -0.41278 0.25328 -0.15365 -0.36348 0.17647 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.08246 -0.16327 1.41960 0.82582 -1.23539 116 4YY 0.13459 -0.50237 1.24426 0.71216 -0.90501 117 4ZZ 0.48373 -0.59837 1.06768 0.61643 -0.54770 118 4XY -0.15157 0.33910 0.18251 0.10123 -0.33037 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 0.21647 2 2S 0.12061 0.07786 3 3PX -0.01079 -0.00442 0.00093 4 3PY 0.00623 0.00255 -0.00021 0.00068 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 6 2 H 1S -0.01649 -0.00714 -0.00013 -0.00078 0.00000 7 2S -0.02799 -0.01418 -0.00084 -0.00301 0.00000 8 3PX -0.00044 -0.00042 0.00001 -0.00004 0.00000 9 3PY 0.00022 0.00039 0.00001 -0.00010 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 11 3 H 1S -0.01099 -0.01574 0.00039 0.00079 0.00000 12 2S -0.01574 -0.01597 0.00059 0.00079 0.00000 13 3PX 0.00088 0.00098 -0.00002 -0.00010 0.00000 14 3PY -0.00005 0.00011 -0.00001 0.00005 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 16 4 H 1S 0.00258 0.00326 0.00022 -0.00013 0.00000 17 2S 0.01147 0.01220 0.00040 -0.00023 0.00000 18 3PX 0.00012 0.00004 -0.00001 -0.00001 0.00000 19 3PY -0.00007 -0.00002 -0.00001 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 21 5 H 1S -0.01099 -0.01574 -0.00049 -0.00074 0.00000 22 2S -0.01574 -0.01597 -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 -0.01649 -0.00714 0.00061 0.00050 0.00000 27 2S -0.02799 -0.01418 0.00219 0.00223 0.00000 28 3PX -0.00041 -0.00055 -0.00006 -0.00003 0.00000 29 3PY 0.00028 0.00016 -0.00008 -0.00003 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 -0.00715 -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 0.01419 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 -0.04922 -0.00675 -0.00589 0.00000 49 2PY -0.01668 -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 -0.01460 -0.00951 0.00139 0.00078 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00921 0.00392 -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 0.00161 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 0.01598 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 0.03461 0.02305 -0.00036 0.00013 0.00000 82 3PX 0.01689 0.01567 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 -0.05466 -0.00411 0.00714 -0.00412 0.00000 92 2S 0.11137 0.00501 -0.01427 0.00824 0.00000 93 2PX 0.25270 0.16640 -0.00437 0.01258 0.00000 94 2PY -0.14590 -0.09607 0.01258 0.01016 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 96 3S 0.11441 0.00485 -0.01446 0.00835 0.00000 97 3PX 0.11125 0.07344 -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 -0.00764 -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 0.01598 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 0.03461 0.02305 -0.00030 0.00024 0.00000 112 3PX 0.01974 0.02051 0.00023 0.00018 0.00000 113 3PY -0.00811 -0.00625 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 6 7 8 9 10 6 2 H 1S 0.21119 7 2S 0.22740 0.26853 8 3PX -0.00737 -0.00703 0.00030 9 3PY -0.00425 -0.00406 0.00016 0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 11 3 H 1S -0.01649 -0.02799 -0.00004 -0.00049 0.00000 12 2S -0.00714 -0.01418 0.00013 -0.00056 0.00000 13 3PX -0.00074 -0.00303 -0.00008 0.00001 0.00000 14 3PY 0.00028 0.00078 0.00006 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 16 4 H 1S -0.00565 -0.01762 -0.00031 0.00010 0.00000 17 2S -0.01762 -0.04102 -0.00041 0.00042 0.00000 18 3PX 0.00031 0.00041 -0.00001 0.00000 0.00000 19 3PY 0.00010 0.00042 0.00000 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 -0.01762 -0.00007 -0.00032 0.00000 27 2S -0.01762 -0.04102 0.00016 -0.00057 0.00000 28 3PX 0.00024 0.00057 0.00000 -0.00001 0.00000 29 3PY 0.00022 0.00014 -0.00001 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.07013 -0.04157 0.00326 0.00188 0.00000 32 2S 0.10331 0.06311 -0.00547 -0.00316 0.00000 33 2PX 0.19278 0.22994 -0.00528 -0.00445 0.00000 34 2PY 0.11130 0.13276 -0.00445 -0.00014 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 36 3S 0.08994 0.07573 -0.00381 -0.00220 0.00000 37 3PX 0.04214 0.03120 -0.00195 -0.00133 0.00000 38 3PY 0.02433 0.01802 -0.00133 -0.00041 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 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 0.01971 -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 0.02983 0.00019 0.00022 0.00000 48 2PX 0.02435 0.06287 0.00035 -0.00010 0.00000 49 2PY 0.01122 0.03609 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 0.01314 0.02131 -0.00026 0.00002 0.00000 53 3PY -0.00202 -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 0.02983 0.00028 0.00005 0.00000 63 2PX 0.02189 0.06269 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 0.00531 -0.00017 0.00002 0.00000 68 3PY 0.01239 0.02154 -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 -0.12296 -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 -0.05760 -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 -0.07425 -0.00145 -0.00046 0.00000 94 2PY -0.03557 -0.09911 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 -0.01168 -0.04204 -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 0.00589 0.01243 0.00020 0.00011 0.00000 112 3PX -0.00342 -0.00706 0.00013 0.00037 0.00000 113 3PY -0.00198 -0.00408 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 0.21647 12 2S 0.12061 0.07786 13 3PX 0.00000 0.00000 0.00056 14 3PY -0.01246 -0.00510 0.00000 0.00105 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 16 4 H 1S -0.01649 -0.00714 0.00074 0.00028 0.00000 17 2S -0.02799 -0.01418 0.00303 0.00078 0.00000 18 3PX 0.00004 -0.00013 -0.00008 -0.00006 0.00000 19 3PY -0.00049 -0.00056 -0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 21 5 H 1S -0.01099 -0.01574 -0.00088 -0.00005 0.00000 22 2S -0.01574 -0.01597 -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 0.00258 0.00326 0.00000 0.00025 0.00000 27 2S 0.01147 0.01220 0.00000 0.00047 0.00000 28 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 29 3PY 0.00014 0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 -0.02451 -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 0.00161 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 0.00191 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 -0.02451 -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 -0.05466 -0.00411 0.00000 0.00824 0.00000 77 2S 0.11137 0.00501 0.00000 -0.01648 0.00000 78 2PX 0.00000 0.00000 0.01743 0.00000 0.00000 79 2PY 0.29180 0.19214 0.00000 -0.01163 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 81 3S 0.11441 0.00485 0.00000 -0.01669 0.00000 82 3PX 0.00000 0.00000 0.00702 0.00000 0.00000 83 3PY 0.12847 0.08481 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 -0.00030 0.00000 92 2S 0.01598 0.01272 -0.00100 0.00057 0.00000 93 2PX -0.00652 -0.01134 0.00040 0.00015 0.00000 94 2PY 0.02851 0.03488 -0.00218 0.00126 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 96 3S 0.03461 0.02305 -0.00006 -0.00038 0.00000 97 3PX -0.00285 -0.00485 0.00060 0.00007 0.00000 98 3PY 0.02115 0.02089 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 -0.00030 0.00000 107 2S 0.01598 0.01272 0.00100 0.00057 0.00000 108 2PX 0.00652 0.01134 0.00040 -0.00015 0.00000 109 2PY 0.02851 0.03488 0.00218 0.00126 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 111 3S 0.03461 0.02305 0.00006 -0.00038 0.00000 112 3PX 0.00285 0.00485 0.00060 -0.00007 0.00000 113 3PY 0.02115 0.02089 -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 16 17 18 19 20 16 4 H 1S 0.21119 17 2S 0.22740 0.26853 18 3PX 0.00737 0.00703 0.00030 19 3PY -0.00425 -0.00406 -0.00016 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 5 H 1S -0.01649 -0.02799 0.00044 0.00022 0.00000 22 2S -0.00714 -0.01418 0.00042 0.00039 0.00000 23 3PX 0.00013 0.00084 0.00001 -0.00001 0.00000 24 3PY -0.00078 -0.00301 0.00004 -0.00010 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 26 6 H 1S -0.00565 -0.01762 0.00007 -0.00032 0.00000 27 2S -0.01762 -0.04102 -0.00016 -0.00057 0.00000 28 3PX -0.00024 -0.00057 0.00000 0.00001 0.00000 29 3PY 0.00022 0.00014 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 0.00008 0.00012 0.00000 32 2S 0.01332 0.02983 -0.00028 0.00005 0.00000 33 2PX -0.02189 -0.06269 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 -0.00531 -0.00017 -0.00002 0.00000 38 3PY 0.01239 0.02154 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 0.02983 -0.00019 0.00022 0.00000 48 2PX -0.02435 -0.06287 0.00035 0.00010 0.00000 49 2PY 0.01122 0.03609 -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 -0.01314 -0.02131 -0.00026 -0.00002 0.00000 53 3PY -0.00202 -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 -0.07013 -0.04157 -0.00326 0.00188 0.00000 62 2S 0.10331 0.06311 0.00547 -0.00316 0.00000 63 2PX -0.19278 -0.22994 -0.00528 0.00445 0.00000 64 2PY 0.11130 0.13276 0.00445 -0.00014 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 66 3S 0.08994 0.07573 0.00381 -0.00220 0.00000 67 3PX -0.04214 -0.03120 -0.00195 0.00133 0.00000 68 3PY 0.02433 0.01802 0.00133 -0.00041 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 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 -0.01971 -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 0.12296 -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 0.05760 -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 0.00589 0.01243 -0.00020 0.00011 0.00000 97 3PX 0.00342 0.00706 0.00013 -0.00037 0.00000 98 3PY -0.00198 -0.00408 -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 0.07425 -0.00145 0.00046 0.00000 109 2PY -0.03557 -0.09911 -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 -0.01168 -0.04204 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 21 22 23 24 25 21 5 H 1S 0.21647 22 2S 0.12061 0.07786 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 -0.01649 -0.00714 -0.00061 0.00050 0.00000 27 2S -0.02799 -0.01418 -0.00219 0.00223 0.00000 28 3PX 0.00041 0.00055 -0.00006 0.00003 0.00000 29 3PY 0.00028 0.00016 0.00008 -0.00003 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 31 7 B 1S -0.00222 -0.00216 -0.00017 -0.00010 0.00000 32 2S 0.00161 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 0.04922 -0.00675 0.00589 0.00000 49 2PY -0.01668 -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 -0.01460 -0.00951 -0.00139 0.00078 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00287 55 4XX 0.00921 0.00392 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 0.00715 -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 0.01419 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 0.01598 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 0.03461 0.02305 0.00036 0.00013 0.00000 82 3PX -0.01689 -0.01567 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 0.01598 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 0.03461 0.02305 0.00030 0.00024 0.00000 97 3PX -0.01974 -0.02051 0.00023 -0.00018 0.00000 98 3PY -0.00811 -0.00625 -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 -0.05466 -0.00411 -0.00714 -0.00412 0.00000 107 2S 0.11137 0.00501 0.01427 0.00824 0.00000 108 2PX -0.25270 -0.16640 -0.00437 -0.01258 0.00000 109 2PY -0.14590 -0.09607 -0.01258 0.01016 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01815 111 3S 0.11441 0.00485 0.01446 0.00835 0.00000 112 3PX -0.11125 -0.07344 -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 0.00764 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 0.21119 27 2S 0.22740 0.26853 28 3PX 0.00000 0.00000 0.00002 29 3PY 0.00851 0.00812 0.00000 0.00039 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 31 7 B 1S -0.00667 -0.00989 0.00015 0.00001 0.00000 32 2S 0.01332 0.02983 -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 0.00832 0.01600 -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 -0.07013 -0.04157 0.00000 -0.00377 0.00000 47 2S 0.10331 0.06311 0.00000 0.00632 0.00000 48 2PX 0.00000 0.00000 0.00243 0.00000 0.00000 49 2PY -0.22261 -0.26552 0.00000 -0.00786 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00194 51 3S 0.08994 0.07573 0.00000 0.00440 0.00000 52 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 53 3PY -0.04866 -0.03603 0.00000 -0.00271 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00107 55 4XX -0.01182 -0.01852 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 0.02983 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 -0.00832 -0.01600 -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 0.00589 0.01243 0.00000 -0.00023 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 0.00071 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 0.01882 0.04871 -0.00188 -0.00001 0.00000 94 2PY 0.03853 0.11386 -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 0.01521 -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 -0.01882 -0.04871 -0.00188 0.00001 0.00000 109 2PY 0.03853 0.11386 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 -0.01521 -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 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.01024 0.20678 33 2PX -0.01008 0.00136 0.31592 34 2PY -0.00582 0.00078 0.00952 0.30493 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 36 3S -0.08816 0.10876 0.04036 0.02330 0.00000 37 3PX -0.02852 0.04365 0.04561 -0.00811 0.00000 38 3PY -0.01647 0.02520 -0.00811 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 0.00273 -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 0.00376 0.03573 0.00000 48 2PX 0.01294 -0.02906 0.00629 0.05141 0.00000 49 2PY 0.00971 -0.02113 -0.00427 0.03350 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 -0.02518 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 -0.01345 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 -0.01488 0.00635 0.00000 62 2S 0.00813 -0.01727 0.03283 -0.01461 0.00000 63 2PX 0.01488 -0.03283 0.04711 -0.02784 0.00000 64 2PY 0.00635 -0.01461 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 -0.00081 0.00000 67 3PX 0.00373 0.00577 0.00035 0.00256 0.00000 68 3PY 0.00080 -0.01235 0.04170 -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 -0.00307 0.00690 -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 0.00589 76 10 N 1S 0.01774 -0.02448 0.05602 -0.02820 0.00000 77 2S -0.03362 0.04708 -0.12060 0.06076 0.00000 78 2PX -0.07805 0.14103 -0.23871 0.14475 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 0.04675 -0.12999 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 0.12035 85 4XX -0.00209 0.00379 0.00369 0.00508 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 0.01774 -0.02448 0.00359 0.06262 0.00000 92 2S -0.03362 0.04708 -0.00768 -0.13482 0.00000 93 2PX -0.00285 0.00908 0.02050 -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 0.04675 -0.02599 -0.13509 0.00000 97 3PX 0.00494 -0.00018 -0.00435 -0.00587 0.00000 98 3PY -0.04921 0.07391 -0.00617 -0.12201 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 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 0.00636 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 -0.07076 111 3S 0.00986 -0.04041 0.03770 0.02176 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 36 37 38 39 40 36 3S 0.07624 37 3PX 0.02569 0.02302 38 3PY 0.01483 0.00212 0.02057 39 3PZ 0.00000 0.00000 0.00000 0.03348 40 4XX 0.00383 -0.00133 0.00252 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 -0.00063 47 2S 0.00243 -0.01358 0.00118 0.00000 0.00236 48 2PX -0.01443 -0.03793 0.01955 0.00000 0.00386 49 2PY -0.02337 -0.01960 0.01314 0.00000 0.00144 50 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 51 3S 0.01411 -0.00149 0.00005 0.00000 0.00178 52 3PX -0.00079 -0.00811 0.01025 0.00000 0.00300 53 3PY 0.00126 0.00371 -0.00005 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 -0.04170 0.00000 0.01213 64 2PY -0.00081 -0.00256 -0.02514 0.00000 0.00273 65 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 66 3S 0.01411 -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 -0.01332 0.00399 -0.00389 0.00000 0.01797 78 2PX 0.05762 0.00075 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 0.09128 0.00000 81 3S -0.01799 0.00652 -0.00645 0.00000 0.01719 82 3PX 0.02541 0.00512 0.03115 0.00000 0.00107 83 3PY -0.02806 0.00841 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 0.00002 -0.00261 0.00000 0.00587 92 2S -0.01332 -0.00138 0.00540 0.00000 -0.01257 93 2PX -0.01661 0.05097 -0.00342 0.00000 -0.00333 94 2PY 0.07612 0.05270 -0.04444 0.00000 -0.02170 95 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 96 3S -0.01799 -0.00233 0.00887 0.00000 -0.01439 97 3PX -0.01159 0.01879 0.00052 0.00000 -0.00129 98 3PY 0.03603 0.02325 -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 -0.00190 0.00000 0.00086 109 2PY -0.00542 -0.00190 0.01861 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 0.00174 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 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 0.00609 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 -0.00307 0.00112 0.00477 0.00000 0.00000 63 2PX -0.00690 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 0.00589 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 0.00302 0.00298 0.00753 0.00000 0.00000 77 2S -0.00639 -0.00617 -0.01635 0.00000 0.00000 78 2PX -0.00248 -0.00956 -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 0.01160 -0.00485 0.00029 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 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.01024 0.20678 48 2PX 0.00000 0.00000 0.29944 49 2PY 0.01164 -0.00157 0.00000 0.32142 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 51 3S -0.08816 0.10876 0.00000 -0.04660 0.00000 52 3PX 0.00000 0.00000 0.05966 0.00000 0.00000 53 3PY 0.03293 -0.05040 0.00000 0.04093 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06059 55 4XX -0.02050 0.00548 0.00000 0.01897 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 0.03141 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 -0.01294 0.00971 0.00000 62 2S 0.00813 -0.01727 0.02906 -0.02113 0.00000 63 2PX 0.00194 -0.00376 0.00629 0.00427 0.00000 64 2PY -0.01606 0.03573 -0.05141 0.03350 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02058 66 3S 0.00064 0.00243 0.01443 -0.02337 0.00000 67 3PX 0.00117 0.01358 -0.03793 0.01960 0.00000 68 3PY -0.00363 0.00118 -0.01955 0.01314 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00933 70 4XX -0.00063 0.00236 -0.00386 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 -0.00609 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 -0.01261 0.00000 78 2PX 0.00000 0.00000 -0.02290 0.00000 0.00000 79 2PY -0.00730 0.01150 0.00000 0.01611 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.07076 81 3S 0.00986 -0.04041 0.00000 -0.04353 0.00000 82 3PX 0.00000 0.00000 -0.03753 0.00000 0.00000 83 3PY -0.00322 0.01256 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 0.01774 -0.02448 -0.05244 -0.03442 0.00000 92 2S -0.03362 0.04708 0.11292 0.07406 0.00000 93 2PX 0.07520 -0.13195 -0.21760 -0.14237 0.00000 94 2PY 0.04671 -0.08666 -0.15694 -0.07294 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 96 3S -0.04312 0.04675 0.10399 0.09006 0.00000 97 3PX 0.04508 -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 0.12035 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 0.01774 -0.02448 0.05244 -0.03442 0.00000 107 2S -0.03362 0.04708 -0.11292 0.07406 0.00000 108 2PX -0.07520 0.13195 -0.21760 0.14237 0.00000 109 2PY 0.04671 -0.08666 0.15694 -0.07294 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.16653 111 3S -0.04312 0.04675 -0.10399 0.09006 0.00000 112 3PX -0.04508 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 0.12035 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 0.07624 52 3PX 0.00000 0.01934 53 3PY -0.02966 0.00000 0.02425 54 3PZ 0.00000 0.00000 0.00000 0.03348 55 4XX -0.00159 0.00000 -0.00174 0.00000 0.00280 56 4YY 0.00563 0.00000 0.00044 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 -0.02518 0.00000 0.00851 65 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 66 3S 0.01411 0.00079 0.00126 0.00000 -0.00365 67 3PX 0.00149 -0.00811 -0.00371 0.00000 0.00194 68 3PY 0.00005 -0.01025 -0.00005 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 -0.00067 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 -0.01332 -0.00536 -0.00151 0.00000 0.01196 93 2PX -0.07423 -0.04193 -0.00093 0.00000 -0.00296 94 2PY -0.02368 -0.05706 0.04845 0.00000 -0.02033 95 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 96 3S -0.01799 -0.00884 -0.00242 0.00000 0.01460 97 3PX -0.03700 -0.01547 0.00347 0.00000 -0.00163 98 3PY -0.00798 -0.01926 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 -0.00058 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 -0.01332 0.00536 -0.00151 0.00000 0.01196 108 2PX 0.07423 -0.04193 0.00093 0.00000 0.00296 109 2PY -0.02368 0.05706 0.04845 0.00000 -0.02033 110 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 111 3S -0.01799 0.00884 -0.00242 0.00000 0.01460 112 3PX 0.03700 -0.01547 -0.00347 0.00000 0.00163 113 3PY -0.00798 0.01926 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 0.00058 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 -0.01345 -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 -0.00340 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 -0.00038 -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 -0.00038 -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 0.01008 -0.00136 0.31592 64 2PY -0.00582 0.00078 -0.00952 0.30493 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 66 3S -0.08816 0.10876 -0.04036 0.02330 0.00000 67 3PX 0.02852 -0.04365 0.04561 0.00811 0.00000 68 3PY -0.01647 0.02520 0.00811 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 -0.00273 -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 0.01774 -0.02448 -0.05602 -0.02820 0.00000 77 2S -0.03362 0.04708 0.12060 0.06076 0.00000 78 2PX 0.07805 -0.14103 -0.23871 -0.14475 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 0.04675 0.12999 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 0.12035 85 4XX -0.00209 0.00379 -0.00369 0.00508 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 0.00636 -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 -0.07076 96 3S 0.00986 -0.04041 -0.03770 0.02176 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 0.01774 -0.02448 -0.00359 0.06262 0.00000 107 2S -0.03362 0.04708 0.00768 -0.13482 0.00000 108 2PX 0.00285 -0.00908 0.02050 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 0.04675 0.02599 -0.13509 0.00000 112 3PX -0.00494 0.00018 -0.00435 0.00587 0.00000 113 3PY -0.04921 0.07391 0.00617 -0.12201 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.12035 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 66 67 68 69 70 66 3S 0.07624 67 3PX -0.02569 0.02302 68 3PY 0.01483 -0.00212 0.02057 69 3PZ 0.00000 0.00000 0.00000 0.03348 70 4XX 0.00383 0.00133 0.00252 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 -0.01332 -0.00399 -0.00389 0.00000 0.01797 78 2PX -0.05762 0.00075 -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 0.09128 0.00000 81 3S -0.01799 -0.00652 -0.00645 0.00000 0.01719 82 3PX -0.02541 0.00512 -0.03115 0.00000 -0.00107 83 3PY -0.02806 -0.00841 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 0.00190 0.00000 -0.00086 94 2PY -0.00542 0.00190 0.01861 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 0.00174 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 -0.00002 -0.00261 0.00000 0.00587 107 2S -0.01332 0.00138 0.00540 0.00000 -0.01257 108 2PX 0.01661 0.05097 0.00342 0.00000 0.00333 109 2PY 0.07612 -0.05270 -0.04444 0.00000 -0.02170 110 2PZ 0.00000 0.00000 0.00000 0.09128 0.00000 111 3S -0.01799 0.00233 0.00887 0.00000 -0.01439 112 3PX 0.01159 0.01879 -0.00052 0.00000 0.00129 113 3PY 0.03603 -0.02325 -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 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 0.00302 0.00298 -0.00753 0.00000 0.00000 77 2S -0.00639 -0.00617 0.01635 0.00000 0.00000 78 2PX 0.00248 0.00956 -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 0.01160 -0.00485 -0.00029 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 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 0.01078 -0.02367 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 0.22754 0.00000 0.00000 83 3PY 0.00450 -0.01043 0.00000 0.21449 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 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 0.00517 -0.01266 0.00000 92 2S 0.00720 -0.01574 -0.01637 0.02811 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 0.01923 0.05892 0.00000 97 3PX -0.00433 0.00872 0.01939 -0.00886 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 -0.00517 -0.01266 0.00000 107 2S 0.00720 -0.01574 0.01637 0.02811 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 -0.01923 0.05892 0.00000 112 3PX 0.00433 -0.00872 0.01939 0.00886 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 0.09707 83 3PY -0.01223 0.00000 0.09537 84 3PZ 0.00000 0.00000 0.00000 0.32853 85 4XX -0.00542 0.00000 -0.00420 0.00000 0.00075 86 4YY -0.00450 0.00000 0.00711 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 0.01323 0.00000 -0.00089 93 2PX 0.06064 0.03182 -0.01604 0.00000 -0.00264 94 2PY -0.01281 0.01218 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 0.01340 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 0.01323 0.00000 -0.00089 108 2PX -0.06064 0.03182 0.01604 0.00000 0.00264 109 2PY -0.01281 -0.01218 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 0.01340 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 0.00473 -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 -0.00473 -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 -0.02050 0.50629 94 2PY -0.00539 0.01184 0.02744 0.53798 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 96 3S -0.18120 0.39143 -0.02265 0.01307 0.00000 97 3PX 0.00389 -0.00903 0.21775 0.00565 0.00000 98 3PY -0.00225 0.00522 0.00565 0.22428 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 100 4XX -0.01458 -0.00521 0.00579 -0.00863 0.00000 101 4YY -0.01505 -0.00481 0.00011 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 0.03253 0.00013 0.00000 108 2PX 0.01354 -0.03253 0.04784 0.00165 0.00000 109 2PY 0.00186 0.00013 -0.00165 0.00741 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.05835 111 3S 0.00589 -0.01320 0.04141 -0.04611 0.00000 112 3PX 0.00561 -0.01418 0.02273 -0.02129 0.00000 113 3PY 0.00176 -0.00189 0.00694 0.02656 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06532 115 4XX -0.00230 0.00452 -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 -0.01059 0.09580 98 3PY 0.00612 0.00074 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 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 -0.00189 0.00000 0.00452 108 2PX -0.04141 0.02273 -0.00694 0.00000 0.00793 109 2PY -0.04611 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 0.01127 -0.01125 0.00000 0.00364 113 3PY -0.02233 0.01125 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 0.02050 0.50629 109 2PY -0.00539 0.01184 -0.02744 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.18120 0.39143 0.02265 0.01307 0.00000 112 3PX -0.00389 0.00903 0.21775 -0.00565 0.00000 113 3PY -0.00225 0.00522 -0.00565 0.22428 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.43241 115 4XX -0.01458 -0.00521 -0.00579 -0.00863 0.00000 116 4YY -0.01505 -0.00481 -0.00011 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 0.01059 0.09580 113 3PY 0.00612 -0.00074 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 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 0.21647 2 2S 0.07939 0.07786 3 3PX 0.00000 0.00000 0.00093 4 3PY 0.00000 0.00000 0.00000 0.00068 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 0.00000 -0.00008 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 -0.00005 -0.00003 0.00000 28 3PX 0.00000 -0.00001 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 0.00028 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 -0.00192 -0.00033 -0.00034 -0.00011 0.00000 92 2S 0.02938 0.00213 0.00402 0.00134 0.00000 93 2PX 0.07211 0.02808 0.00110 0.00293 0.00000 94 2PY 0.02404 0.00936 0.00293 0.00017 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 96 3S 0.04685 0.00343 0.00268 0.00089 0.00000 97 3PX 0.05341 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 6 7 8 9 10 6 2 H 1S 0.21119 7 2S 0.14969 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 -0.00008 0.00000 0.00000 0.00000 14 3PY 0.00000 -0.00001 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 -0.00205 -0.00446 -0.00011 -0.00004 0.00000 32 2S 0.02886 0.03310 0.00116 0.00039 0.00000 33 2PX 0.06702 0.07217 0.00104 0.00088 0.00000 34 2PY 0.02234 0.02406 0.00088 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 36 3S 0.03036 0.05216 0.00043 0.00014 0.00000 37 3PX 0.01678 0.01676 -0.00004 0.00011 0.00000 38 3PY 0.00559 0.00559 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 -0.00170 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 -0.00863 0.00002 0.00000 0.00000 82 3PX -0.00213 -0.01752 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 -0.00170 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 -0.00863 -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 0.21647 12 2S 0.07939 0.07786 13 3PX 0.00000 0.00000 0.00056 14 3PY 0.00000 0.00000 0.00000 0.00105 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 -0.00008 -0.00001 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 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 0.00028 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 -0.00192 -0.00033 0.00000 -0.00045 0.00000 77 2S 0.02938 0.00213 0.00000 0.00537 0.00000 78 2PX 0.00000 0.00000 0.00264 0.00000 0.00000 79 2PY 0.09615 0.03744 0.00000 0.00449 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 81 3S 0.04685 0.00343 0.00000 0.00357 0.00000 82 3PX 0.00000 0.00000 0.00171 0.00000 0.00000 83 3PY 0.07121 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 16 17 18 19 20 16 4 H 1S 0.21119 17 2S 0.14969 0.26853 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 21 5 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 22 2S -0.00023 -0.00221 0.00000 -0.00001 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00008 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 -0.00205 -0.00446 -0.00011 -0.00004 0.00000 62 2S 0.02886 0.03310 0.00116 0.00039 0.00000 63 2PX 0.06702 0.07217 0.00104 0.00088 0.00000 64 2PY 0.02234 0.02406 0.00088 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 66 3S 0.03036 0.05216 0.00043 0.00014 0.00000 67 3PX 0.01678 0.01676 -0.00004 0.00011 0.00000 68 3PY 0.00559 0.00559 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 -0.00170 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 -0.00863 0.00002 0.00000 0.00000 82 3PX -0.00213 -0.01752 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 -0.00170 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 -0.00863 -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 21 22 23 24 25 21 5 H 1S 0.21647 22 2S 0.07939 0.07786 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 -0.00005 -0.00003 0.00000 28 3PX 0.00000 -0.00001 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 0.00000 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 -0.00192 -0.00033 -0.00034 -0.00011 0.00000 107 2S 0.02938 0.00213 0.00402 0.00134 0.00000 108 2PX 0.07211 0.02808 0.00110 0.00293 0.00000 109 2PY 0.02404 0.00936 0.00293 0.00017 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00275 111 3S 0.04685 0.00343 0.00268 0.00089 0.00000 112 3PX 0.05341 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 0.21119 27 2S 0.14969 0.26853 28 3PX 0.00000 0.00000 0.00002 29 3PY 0.00000 0.00000 0.00000 0.00039 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 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 -0.00205 -0.00446 0.00000 -0.00014 0.00000 47 2S 0.02886 0.03310 0.00000 0.00154 0.00000 48 2PX 0.00000 0.00000 0.00035 0.00000 0.00000 49 2PY 0.08936 0.09623 0.00000 0.00244 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 3S 0.03036 0.05216 0.00000 0.00057 0.00000 52 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 53 3PY 0.02238 0.02234 0.00000 0.00007 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 55 4XX -0.00114 -0.00651 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 -0.00170 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 -0.00863 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 -0.00170 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 -0.00863 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 31 32 33 34 35 31 7 B 1S 2.04689 32 2S -0.00228 0.20678 33 2PX 0.00000 0.00000 0.31592 34 2PY 0.00000 0.00000 0.00000 0.30493 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 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 0.03429 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 0.00002 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 0.03024 0.00829 0.00000 78 2PX -0.00124 0.02456 0.04518 0.02218 0.00000 79 2PY -0.00036 0.00673 0.01994 -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 0.03551 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 0.00189 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 0.03551 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 36 37 38 39 40 36 3S 0.07624 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 -0.00261 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 0.00477 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 0.01108 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 -0.00569 0.00000 -0.00322 97 3PX -0.00014 0.00969 -0.00001 0.00000 0.00000 98 3PY 0.01789 -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 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 -0.00039 -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 46 47 48 49 50 46 8 B 1S 2.04689 47 2S -0.00228 0.20678 48 2PX 0.00000 0.00000 0.29944 49 2PY 0.00000 0.00000 0.00000 0.32142 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 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 0.02552 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 -0.00261 -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 0.03551 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 0.03551 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 0.07624 52 3PX 0.00000 0.01934 53 3PY 0.00000 0.00000 0.02425 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 0.00050 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 0.00050 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 0.00002 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 0.00644 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 0.00109 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 0.00644 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 0.00109 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 0.31592 64 2PY 0.00000 0.00000 0.00000 0.30493 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 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 0.03429 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 0.03024 0.00829 0.00000 78 2PX -0.00124 0.02456 0.04518 0.02218 0.00000 79 2PY -0.00036 0.00673 0.01994 -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 0.03551 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 0.00189 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 0.03551 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 66 67 68 69 70 66 3S 0.07624 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 0.00477 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 0.01108 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 -0.00569 0.00000 -0.00322 112 3PX -0.00014 0.00969 -0.00001 0.00000 0.00000 113 3PY 0.01789 -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 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 -0.00039 -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 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 0.11816 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 -0.00293 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 0.09707 83 3PY 0.00000 0.00000 0.09537 84 3PZ 0.00000 0.00000 0.00000 0.32853 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 -0.00513 0.00000 -0.00004 97 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 98 3PY -0.00082 0.00306 -0.00335 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 -0.00513 0.00000 -0.00004 112 3PX -0.00314 -0.00024 -0.00155 0.00000 0.00004 113 3PY -0.00082 0.00306 -0.00335 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 0.50629 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 -0.00199 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 0.09580 98 3PY 0.00000 0.00000 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 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 -0.00199 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 -0.00397 0.00000 0.00000 0.00031 112 3PX -0.00397 -0.00415 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 0.50629 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 0.09580 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 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 0.52086 2 2S 0.20149 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52875 7 2S 0.55188 8 3PX 0.00395 9 3PY 0.00160 10 3PZ 0.00052 11 3 H 1S 0.52086 12 2S 0.20149 13 3PX 0.00600 14 3PY 0.01428 15 3PZ 0.00700 16 4 H 1S 0.52875 17 2S 0.55188 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52086 22 2S 0.20149 23 3PX 0.01221 24 3PY 0.00807 25 3PZ 0.00700 26 6 H 1S 0.52875 27 2S 0.55188 28 3PX 0.00042 29 3PY 0.00513 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63447 34 2PY 0.61130 35 2PZ 0.25163 36 3S 0.24550 37 3PX 0.09917 38 3PY 0.05927 39 3PZ 0.16727 40 4XX 0.02597 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 0.54678 48 2PX 0.59972 49 2PY 0.64605 50 2PZ 0.25163 51 3S 0.24550 52 3PX 0.03932 53 3PY 0.11911 54 3PZ 0.16727 55 4XX 0.02927 56 4YY 0.02267 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.01631 60 4YZ 0.00549 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.63447 64 2PY 0.61130 65 2PZ 0.25163 66 3S 0.24550 67 3PX 0.09917 68 3PY 0.05927 69 3PZ 0.16727 70 4XX 0.02597 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 0.77182 78 2PX 0.88743 79 2PY 0.80676 80 2PZ 0.86380 81 3S 0.79861 82 3PX 0.33532 83 3PY 0.35000 84 3PZ 0.68628 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 0.77182 93 2PX 0.82693 94 2PY 0.86726 95 2PZ 0.86380 96 3S 0.79861 97 3PX 0.34633 98 3PY 0.33899 99 3PZ 0.68628 100 4XX -0.00543 101 4YY -0.00504 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.82693 109 2PY 0.86726 110 2PZ 0.86380 111 3S 0.79861 112 3PX 0.34633 113 3PY 0.33899 114 3PZ 0.68628 115 4XX -0.00543 116 4YY -0.00504 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 0.455306 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779557 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455306 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779557 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455306 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779557 7 B -0.030043 0.383123 -0.030043 0.002906 0.000832 0.002906 8 B -0.030043 0.002906 0.000832 0.002906 -0.030043 0.383123 9 B 0.000832 0.002906 -0.030043 0.383123 -0.030043 0.002906 10 N 0.002242 -0.037324 0.356183 -0.037324 0.002242 -0.000062 11 N 0.356183 -0.037324 0.002242 -0.000062 0.002242 -0.037324 12 N 0.002242 -0.000062 0.002242 -0.037324 0.356183 -0.037324 7 8 9 10 11 12 1 H -0.030043 -0.030043 0.000832 0.002242 0.356183 0.002242 2 H 0.383123 0.002906 0.002906 -0.037324 -0.037324 -0.000062 3 H -0.030043 0.000832 -0.030043 0.356183 0.002242 0.002242 4 H 0.002906 0.002906 0.383123 -0.037324 -0.000062 -0.037324 5 H 0.000832 -0.030043 -0.030043 0.002242 0.002242 0.356183 6 H 0.002906 0.383123 0.002906 -0.000062 -0.037324 -0.037324 7 B 3.477681 -0.009015 -0.009015 0.460179 0.460179 -0.017035 8 B -0.009015 3.477681 -0.009015 -0.017035 0.460179 0.460179 9 B -0.009015 -0.009015 3.477681 0.460179 -0.017035 0.460179 10 N 0.460179 -0.017035 0.460179 6.335052 -0.026658 -0.026658 11 N 0.460179 0.460179 -0.017035 -0.026658 6.335052 -0.026658 12 N -0.017035 0.460179 0.460179 -0.026658 -0.026658 6.335052 Mulliken charges: 1 1 H 0.250378 2 H -0.086706 3 H 0.250378 4 H -0.086706 5 H 0.250378 6 H -0.086706 7 B 0.307345 8 B 0.307345 9 B 0.307345 10 N -0.471018 11 N -0.471018 12 N -0.471018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220639 8 B 0.220639 9 B 0.220639 10 N -0.220639 11 N -0.220639 12 N -0.220639 APT charges: 1 1 H 0.188854 2 H -0.206373 3 H 0.188863 4 H -0.206373 5 H 0.188854 6 H -0.206367 7 B 0.837925 8 B 0.837919 9 B 0.837925 10 N -0.820473 11 N -0.820427 12 N -0.820427 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631552 8 B 0.631552 9 B 0.631552 10 N -0.631610 11 N -0.631573 12 N -0.631573 Electronic spatial extent (au): = 476.2638 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= -33.2434 YY= -33.2434 ZZ= -36.8215 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1927 YY= 1.1927 ZZ= -2.3854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3913 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3913 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8723 ZZZZ= -36.6052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7557 YYZZ= -61.7557 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977426766673D+02 E-N=-9.594876777684D+02 KE= 2.403795621048D+02 Symmetry A1 KE= 1.512549418179D+02 Symmetry A2 KE= 2.950904273277D+00 Symmetry B1 KE= 8.093657596050D+01 Symmetry B2 KE= 5.237140053185D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315463 21.954832 2 (E')--O -14.315463 21.954832 3 (A1')--O -14.315460 21.954764 4 (A1')--O -6.746800 10.796650 5 (E')--O -6.746792 10.794926 6 (E')--O -6.746792 10.794926 7 (A1')--O -0.888509 1.824981 8 (E')--O -0.835118 1.979201 9 (E')--O -0.835118 1.979201 10 (A1')--O -0.551309 1.276485 11 (E')--O -0.524545 1.473059 12 (E')--O -0.524545 1.473059 13 (E')--O -0.433997 1.481257 14 (E')--O -0.433997 1.481257 15 (A2')--O -0.431973 1.596566 16 (A1')--O -0.386487 0.902870 17 (A2")--O -0.361297 1.143118 18 (E')--O -0.319947 1.188447 19 (E')--O -0.319947 1.188447 20 (E")--O -0.275901 1.475452 21 (E")--O -0.275901 1.475452 22 (E")--V 0.024218 1.052953 23 (E")--V 0.024218 1.052953 24 (A1')--V 0.089525 1.039971 25 (E')--V 0.118237 1.085608 26 (E')--V 0.118237 1.085608 27 (A2")--V 0.124971 1.392543 28 (A1')--V 0.169041 1.092007 29 (E')--V 0.196429 1.111781 30 (E')--V 0.196429 1.111781 31 (A2')--V 0.242523 0.752740 32 (E')--V 0.271823 1.069762 33 (E')--V 0.271823 1.069762 34 (A1')--V 0.287049 1.027204 35 (E')--V 0.345619 1.607881 36 (E')--V 0.345619 1.607881 37 (A2")--V 0.421090 1.588655 38 (E')--V 0.454969 1.253662 39 (E')--V 0.454969 1.253662 40 (E")--V 0.479126 1.517013 41 (E")--V 0.479126 1.517013 42 (A1')--V 0.500842 1.391339 43 (E')--V 0.553034 2.133020 44 (E')--V 0.553034 2.133020 45 (A1')--V 0.636766 3.007566 46 (A2')--V 0.670100 2.913793 47 (E')--V 0.763919 2.073238 48 (E')--V 0.763919 2.073238 49 (E")--V 0.790192 2.857758 50 (E")--V 0.790192 2.857758 51 (E')--V 0.838015 2.552435 52 (E')--V 0.838015 2.552435 53 (A1')--V 0.874256 1.928078 54 (A2")--V 0.880271 2.876418 55 (A1')--V 0.885016 2.845560 56 (E')--V 0.889105 2.602089 57 (E')--V 0.889105 2.602089 58 (A2')--V 1.020897 2.261558 59 (E')--V 1.072194 2.407039 60 (E')--V 1.072194 2.407039 61 (A1")--V 1.093473 2.039152 62 (A1')--V 1.110849 2.632412 63 (A2")--V 1.129033 2.032560 64 (E")--V 1.209575 2.101113 65 (E")--V 1.209575 2.101113 66 (E')--V 1.247118 2.313099 67 (E')--V 1.247118 2.313099 68 (E")--V 1.308549 2.291379 69 (E")--V 1.308549 2.291379 70 (A1')--V 1.310377 2.176778 71 (E')--V 1.421693 2.745420 72 (E')--V 1.421693 2.745420 73 (A1')--V 1.498525 2.514561 74 (A2')--V 1.662682 3.325412 75 (E')--V 1.744712 3.159517 76 (E')--V 1.744712 3.159517 77 (E')--V 1.802645 3.023598 78 (E')--V 1.802645 3.023598 79 (E")--V 1.847948 2.817958 80 (E")--V 1.847948 2.817958 81 (A2")--V 1.913974 2.886396 82 (E')--V 1.932775 3.310361 83 (E')--V 1.932775 3.310361 84 (A1')--V 1.989113 3.270370 85 (E")--V 2.148712 3.311191 86 (E")--V 2.148712 3.311191 87 (A2')--V 2.299214 3.603819 88 (A2")--V 2.325157 3.124082 89 (E')--V 2.330688 3.547964 90 (E')--V 2.330688 3.547964 91 (E")--V 2.347314 3.141236 92 (E")--V 2.347314 3.141236 93 (A1')--V 2.356557 3.796361 94 (E')--V 2.376924 3.711591 95 (E')--V 2.376924 3.711591 96 (A2')--V 2.441118 3.419801 97 (A1")--V 2.472436 3.627341 98 (E')--V 2.496169 3.783995 99 (E')--V 2.496169 3.783995 100 (E")--V 2.598346 3.553883 101 (E")--V 2.598346 3.553883 102 (E')--V 2.711186 4.140377 103 (E')--V 2.711186 4.140377 104 (A2")--V 2.735243 3.729287 105 (E')--V 2.900518 4.501321 106 (E')--V 2.900518 4.501321 107 (A1')--V 2.901301 4.661293 108 (A2')--V 3.113253 4.563976 109 (E')--V 3.148200 4.609162 110 (E')--V 3.148200 4.609162 111 (A1')--V 3.152357 5.005709 112 (E')--V 3.442167 5.692315 113 (E')--V 3.442167 5.692315 114 (A1')--V 3.565730 6.696892 115 (E')--V 3.629126 7.638105 116 (E')--V 3.629126 7.638105 117 (A1')--V 4.020299 7.867058 118 (E')--V 4.166185 9.795194 119 (E')--V 4.166185 9.795194 120 (A1')--V 4.313067 8.871001 Total kinetic energy from orbitals= 2.403795621048D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: borazine freq Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00049 2.94723 4 H 1 py Ryd( 2p) 0.00040 2.65616 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00032 2.82231 9 H 2 py Ryd( 2p) 0.00011 2.54043 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00035 2.51063 14 H 3 py Ryd( 2p) 0.00053 3.09276 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73747 18 H 4 px Ryd( 2p) 0.00032 2.82231 19 H 4 py Ryd( 2p) 0.00011 2.54043 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.94723 24 H 5 py Ryd( 2p) 0.00040 2.65616 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00001 2.39949 29 H 6 py Ryd( 2p) 0.00042 2.96325 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77018 34 B 7 S Ryd( 4S) 0.00018 3.14033 35 B 7 px Val( 2p) 0.68982 0.19762 36 B 7 px Ryd( 3p) 0.00365 0.57867 37 B 7 py Val( 2p) 0.54926 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44325 41 B 7 dxy Ryd( 3d) 0.00150 2.20027 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90434 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77018 49 B 8 S Ryd( 4S) 0.00018 3.14033 50 B 8 px Val( 2p) 0.47898 0.19159 51 B 8 px Ryd( 3p) 0.00486 0.44922 52 B 8 py Val( 2p) 0.76011 0.19963 53 B 8 py Ryd( 3p) 0.00325 0.62182 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00118 1.57972 58 B 8 dyz Ryd( 3d) 0.00057 1.50796 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25714 60 B 8 dz2 Ryd( 3d) 0.00050 1.90434 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77018 64 B 9 S Ryd( 4S) 0.00018 3.14033 65 B 9 px Val( 2p) 0.68982 0.19762 66 B 9 px Ryd( 3p) 0.00365 0.57867 67 B 9 py Val( 2p) 0.54926 0.19360 68 B 9 py Ryd( 3p) 0.00446 0.49237 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00150 2.20027 72 B 9 dxz Ryd( 3d) 0.00072 1.52590 73 B 9 dyz Ryd( 3d) 0.00102 1.56178 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08651 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13063 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59059 79 N 10 S Ryd( 4S) 0.00002 3.78968 80 N 10 px Val( 2p) 1.60172 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48618 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28106 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 2.54160 87 N 10 dxz Ryd( 3d) 0.00004 1.98331 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73150 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59059 94 N 11 S Ryd( 4S) 0.00002 3.78968 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24942 97 N 11 py Val( 2p) 1.57284 -0.26707 98 N 11 py Ryd( 3p) 0.00130 1.18615 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 2.68403 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13063 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59059 109 N 12 S Ryd( 4S) 0.00002 3.78968 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24942 112 N 12 py Val( 2p) 1.57284 -0.26707 113 N 12 py Ryd( 3p) 0.00130 1.18615 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 2.68403 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74698 1.99917 2.23865 0.01520 4.25302 B 8 0.74698 1.99917 2.23865 0.01520 4.25302 B 9 0.74698 1.99917 2.23865 0.01520 4.25302 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09821 0.00478 8.10241 N 12 -1.10241 1.99943 6.09821 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27973 0.72027 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27973 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72027 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 11 ( 28.08%) 0.5299* H 1 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( 22.82%)p 3.38( 77.15%)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 2. (1.98670) BD ( 1) H 2 - B 7 ( 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 7 s( 37.47%)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 10 ( 28.08%) 0.5299* H 3 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( 22.82%)p 3.38( 77.15%)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 4. (1.98670) BD ( 1) H 4 - B 9 ( 54.03%) 0.7351* H 4 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( 37.47%)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 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( 22.82%)p 3.38( 77.15%)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 8 ( 54.03%) 0.7351* H 6 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( 37.47%)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 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 0.3933 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 11 ( 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 -0.0449 -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 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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 11. (1.82090) BD ( 2) B 8 - N 11 ( 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 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 -0.0042 0.0019 0.0000 0.0000 12. (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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 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 -0.3933 -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 12 ( 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 -0.0449 -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 15. (1.82090) BD ( 2) B 9 - N 12 ( 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 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 0.0037 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 0.1036 -0.0598 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 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.87( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 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 0.0000 0.1196 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 1.0000 0.0000 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.87( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 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%)p64.87( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.16%)p99.99( 99.84%) 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 -0.0480 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 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 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 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 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 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 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 0.0025 0.7955 0.0000 -0.5153 -0.3188 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 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 -0.4422 -0.0480 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 0.0135 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 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 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 -0.0182 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( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 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 0.0025 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( 36.84%)d 1.71( 63.16%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 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 -0.0480 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 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 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 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 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 0.0025 0.7955 0.0000 0.5337 -0.2869 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 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 9.47( 6.79%) 0.0000 -0.0249 0.0789 -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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0034 0.8329 -0.0019 -0.4808 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8329 -0.0019 -0.4808 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( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.01234) BD*( 1) H 1 - N 11 ( 71.92%) 0.8481* H 1 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( 22.82%)p 3.38( 77.15%)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 107. (0.00614) BD*( 1) H 2 - B 7 ( 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 7 s( 37.47%)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. (0.01234) BD*( 1) H 3 - N 10 ( 71.92%) 0.8481* H 3 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( 22.82%)p 3.38( 77.15%)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 109. (0.00614) BD*( 1) H 4 - B 9 ( 45.97%) 0.6780* H 4 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( 37.47%)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 110. (0.01234) 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( 22.82%)p 3.38( 77.15%)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. (0.00614) BD*( 1) H 6 - B 8 ( 45.97%) 0.6780* H 6 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( 37.47%)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 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 0.3933 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 11 ( 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 -0.0449 -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 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 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 116. (0.17642) BD*( 2) B 8 - N 11 ( 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 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 -0.0042 0.0019 0.0000 0.0000 117. (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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 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 -0.3933 -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 12 ( 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 -0.0449 -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 120. (0.17642) BD*( 2) B 9 - N 12 ( 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 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 0.0037 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 11 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 31.4 90.0 29.1 2.3 90.0 215.5 4.1 11. BD ( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 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 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 15. BD ( 2) B 9 - N 12 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 90.0 116. BD*( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 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 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 1. BD ( 1) H 1 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 11 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 2. BD ( 1) H 2 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 2. BD ( 1) H 2 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 10 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 4. BD ( 1) H 4 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 4. BD ( 1) H 4 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 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 / 66. RY*( 1) B 9 0.90 1.53 0.033 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 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 6. BD ( 1) H 6 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 8 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 8 /119. BD*( 1) B 9 - N 12 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 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - B 9 1.52 1.20 0.038 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 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 31. RY*( 2) H 3 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 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - B 7 1.52 1.20 0.038 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 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 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 /107. BD*( 1) H 2 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /108. BD*( 1) H 3 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 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 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /108. BD*( 1) H 3 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 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 /106. BD*( 1) H 1 - 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 11 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /110. BD*( 1) H 5 - N 12 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 /117. BD*( 1) B 8 - N 12 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 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - 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 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 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 11 1.98495 -0.61480 112(v),117(v),114(g),115(g) 46(v),56(v) 2. BD ( 1) H 2 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 3. BD ( 1) H 3 - N 10 1.98495 -0.61480 114(v),119(v),112(g),118(g) 46(v),66(v) 4. BD ( 1) H 4 - B 9 1.98670 -0.40393 112(v),117(v),76(v),96(v) 5. BD ( 1) H 5 - N 12 1.98495 -0.61480 115(v),118(v),117(g),119(g) 56(v),66(v) 6. BD ( 1) H 6 - B 8 1.98670 -0.40393 114(v),119(v),86(v),96(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),106(v),108(g),109(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 120(v),72(v),68(v),31(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),108(v),106(g),111(v) 57(v),117(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 114(g),110(v),106(g),107(v) 47(v),112(v) 11. BD ( 2) B 8 - N 11 1.82090 -0.27139 113(v),52(v),48(v),23(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68871 119(g),106(v),110(g),109(v) 67(v),118(v) 13. BD ( 1) B 9 - N 10 1.98438 -0.68871 112(g),110(v),108(g),107(v) 47(v),114(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),108(v),110(g),111(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 116(v),62(v),58(v),39(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),106(v),108(v) 17. CR ( 1) B 8 1.99917 -6.65246 114(v),119(v),106(v),110(v) 18. CR ( 1) B 9 1.99917 -6.65246 112(v),117(v),108(v),110(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 47(v),57(v),114(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00102 0.69916 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01234 26. RY*( 1) H 2 0.00025 0.73512 27. RY*( 2) H 2 0.00001 2.82214 28. RY*( 3) H 2 0.00001 2.54026 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69916 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01234 34. RY*( 1) H 4 0.00025 0.73512 35. RY*( 2) H 4 0.00001 2.82214 36. RY*( 3) H 4 0.00001 2.54026 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69916 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01234 42. RY*( 1) H 6 0.00025 0.73512 43. RY*( 2) H 6 0.00001 2.39949 44. RY*( 3) H 6 0.00001 2.96291 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92296 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78009 52. RY*( 7) B 7 0.00012 0.81014 53. RY*( 8) B 7 0.00000 2.16665 54. RY*( 9) B 7 0.00000 1.14451 55. RY*( 10) B 7 0.00001 1.89136 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92296 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78009 62. RY*( 7) B 8 0.00012 0.81014 63. RY*( 8) B 8 0.00000 1.14451 64. RY*( 9) B 8 0.00000 2.16900 65. RY*( 10) B 8 0.00001 1.88901 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92296 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78009 72. RY*( 7) B 9 0.00012 0.81014 73. RY*( 8) B 9 0.00000 2.16665 74. RY*( 9) B 9 0.00000 1.14451 75. RY*( 10) B 9 0.00001 1.89136 76. RY*( 1) N 10 0.00156 1.47229 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12751 79. RY*( 4) N 10 0.00009 1.25357 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43736 83. RY*( 8) N 10 0.00000 1.51040 84. RY*( 9) N 10 0.00001 2.49543 85. RY*( 10) N 10 0.00001 2.22084 86. RY*( 1) N 11 0.00156 1.47229 87. RY*( 2) N 11 0.00095 1.19036 88. RY*( 3) N 11 0.00010 2.12751 89. RY*( 4) N 11 0.00009 1.25357 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44083 93. RY*( 8) N 11 0.00000 1.51040 94. RY*( 9) N 11 0.00001 2.49074 95. RY*( 10) N 11 0.00001 2.22205 96. RY*( 1) N 12 0.00156 1.47229 97. RY*( 2) N 12 0.00095 1.19036 98. RY*( 3) N 12 0.00010 2.12751 99. RY*( 4) N 12 0.00009 1.25357 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44083 103. RY*( 8) N 12 0.00000 1.51040 104. RY*( 9) N 12 0.00001 2.49074 105. RY*( 10) N 12 0.00001 2.22205 106. BD*( 1) H 1 - N 11 0.01234 0.49137 107. BD*( 1) H 2 - B 7 0.00614 0.50974 108. BD*( 1) H 3 - N 10 0.01234 0.49137 109. BD*( 1) H 4 - B 9 0.00614 0.50974 110. BD*( 1) H 5 - N 12 0.01234 0.49137 111. BD*( 1) H 6 - B 8 0.00614 0.50974 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06322 120(v),116(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50520 115. BD*( 1) B 8 - N 11 0.01539 0.50520 116. BD*( 2) B 8 - N 11 0.17642 0.06322 120(v),113(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50520 118. BD*( 1) B 9 - N 10 0.01539 0.50520 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06322 116(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27973 ( 98.2851%) Valence non-Lewis 0.67702 ( 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 --- -6.8949 -6.2722 -5.8025 -0.0107 0.0583 0.1547 Low frequencies --- 289.2034 289.2114 403.7636 Diagonal vibrational polarizability: 7.3615792 7.3606122 14.1773339 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 -- 289.2033 289.2113 403.7636 Red. masses -- 2.9256 2.9257 1.9250 Frc consts -- 0.1442 0.1442 0.1849 IR Inten -- 0.0000 0.0000 23.7819 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.16 2 1 0.00 0.00 -0.12 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 4 1 0.00 0.00 0.65 0.00 0.00 -0.24 0.00 0.00 0.53 5 1 0.00 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.53 0.00 0.00 -0.44 0.00 0.00 0.53 7 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.10 9 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 10 7 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 12 7 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8895 524.8920 708.9368 Red. masses -- 6.4538 6.4538 1.1572 Frc consts -- 1.0476 1.0476 0.3427 IR Inten -- 0.6372 0.6376 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.23 0.00 -0.21 -0.06 0.00 0.00 0.00 0.77 2 1 0.15 -0.20 0.00 0.30 0.20 0.00 0.00 0.00 0.09 3 1 -0.10 0.30 0.00 -0.15 -0.21 0.00 0.00 0.00 -0.21 4 1 0.23 -0.25 0.00 0.25 0.12 0.00 0.00 0.00 -0.13 5 1 -0.12 0.14 0.00 -0.30 -0.19 0.00 0.00 0.00 -0.56 6 1 0.14 -0.29 0.00 0.21 0.20 0.00 0.00 0.00 0.04 7 5 -0.04 0.13 0.00 0.32 0.17 0.00 0.00 0.00 -0.04 8 5 -0.07 -0.30 0.00 -0.11 0.21 0.00 0.00 0.00 -0.01 9 5 0.31 -0.12 0.00 0.07 -0.18 0.00 0.00 0.00 0.05 10 7 0.10 0.30 0.00 0.15 -0.21 0.00 0.00 0.00 0.02 11 7 -0.32 0.10 0.00 -0.05 0.22 0.00 0.00 0.00 -0.07 12 7 0.06 -0.17 0.00 -0.32 -0.17 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 708.9765 731.2834 864.4048 Red. masses -- 1.1572 1.2619 7.4066 Frc consts -- 0.3427 0.3976 3.2606 IR Inten -- 0.0000 60.1415 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.56 0.36 -0.21 0.00 2 1 0.00 0.00 0.10 0.00 0.00 0.08 0.02 0.01 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 5 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 6 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 7 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.5614 927.5618 936.7884 Red. masses -- 1.4798 1.4798 1.4560 Frc consts -- 0.7501 0.7501 0.7528 IR Inten -- 0.0000 0.0000 235.6095 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.28 2 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 0.71 0.00 0.00 -0.30 0.00 0.00 0.49 5 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.28 6 1 0.00 0.00 -0.09 0.00 0.00 0.77 0.00 0.00 0.49 7 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 8 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 9 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 12 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.6182 944.6249 944.8875 Red. masses -- 1.6483 1.6482 5.7226 Frc consts -- 0.8665 0.8665 3.0102 IR Inten -- 0.0041 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.28 0.00 -0.07 0.07 0.00 -0.01 0.01 0.00 2 1 -0.30 0.30 0.00 0.22 -0.54 0.00 -0.37 -0.21 0.00 3 1 0.13 -0.09 0.00 0.30 0.04 0.00 0.00 -0.01 0.00 4 1 0.36 0.60 0.00 -0.08 0.13 0.00 0.37 -0.20 0.00 5 1 -0.16 0.12 0.00 0.08 -0.26 0.00 0.01 0.01 0.00 6 1 0.29 -0.13 0.00 0.64 0.06 0.00 0.01 0.42 0.00 7 5 -0.12 0.00 0.00 -0.02 -0.12 0.00 -0.35 -0.20 0.00 8 5 0.05 -0.12 0.00 0.10 0.05 0.00 0.00 0.39 0.00 9 5 0.06 0.09 0.00 -0.11 0.07 0.00 0.34 -0.20 0.00 10 7 0.02 -0.08 0.00 0.04 0.04 0.00 0.00 0.01 0.00 11 7 0.03 0.04 0.00 -0.07 0.05 0.00 0.01 0.00 0.00 12 7 -0.08 -0.01 0.00 -0.02 -0.06 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0975 1080.6828 1080.6879 Red. masses -- 1.0305 1.2590 1.2589 Frc consts -- 0.6721 0.8663 0.8663 IR Inten -- 0.0000 0.1965 0.1969 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.12 0.27 0.00 0.29 0.46 0.00 2 1 -0.25 0.43 0.00 -0.17 0.21 0.00 0.20 -0.40 0.00 3 1 0.30 0.00 0.00 0.62 0.00 0.00 0.02 -0.04 0.00 4 1 -0.25 -0.43 0.00 -0.16 -0.19 0.00 -0.21 -0.41 0.00 5 1 -0.15 0.26 0.00 0.14 -0.30 0.00 -0.28 0.44 0.00 6 1 0.49 0.00 0.00 -0.52 0.00 0.00 -0.02 -0.05 0.00 7 5 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.01 -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 0.10 0.00 0.00 0.00 -0.04 0.00 11 7 -0.01 -0.02 0.00 0.00 0.05 0.00 0.06 0.06 0.00 12 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.2504 1313.9890 1400.1502 Red. masses -- 4.3463 1.4679 1.9464 Frc consts -- 3.9708 1.4932 2.2482 IR Inten -- 0.0000 0.0000 10.7832 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.26 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.18 -0.13 0.00 3 1 0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.01 0.00 4 1 0.14 0.25 0.00 0.12 0.21 0.00 0.20 0.18 0.00 5 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.20 -0.19 0.00 6 1 -0.29 0.00 0.00 -0.25 0.00 0.00 0.46 0.01 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 8 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 9 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.01 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.05 0.06 0.00 22 23 24 E' E' E' Frequencies -- 1400.1655 1492.1399 1492.1418 Red. masses -- 1.9464 4.2328 4.2327 Frc consts -- 2.2483 5.5526 5.5525 IR Inten -- 10.7700 494.0656 494.0828 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.46 0.00 0.31 0.52 0.00 -0.05 0.10 0.00 2 1 -0.17 0.38 0.00 0.21 -0.05 0.00 0.00 0.23 0.00 3 1 -0.04 0.09 0.00 0.25 -0.08 0.00 0.56 0.04 0.00 4 1 0.14 0.36 0.00 -0.14 -0.20 0.00 0.16 -0.12 0.00 5 1 -0.24 0.49 0.00 -0.24 0.27 0.00 0.20 -0.45 0.00 6 1 -0.03 0.10 0.00 -0.10 0.18 0.00 -0.23 -0.08 0.00 7 5 0.12 -0.14 0.00 0.04 0.20 0.00 0.19 -0.13 0.00 8 5 0.01 0.08 0.00 0.11 0.16 0.00 0.24 -0.07 0.00 9 5 -0.12 -0.13 0.00 0.12 0.24 0.00 0.16 -0.06 0.00 10 7 0.00 0.08 0.00 -0.11 -0.09 0.00 -0.26 0.04 0.00 11 7 -0.07 -0.03 0.00 -0.13 -0.25 0.00 -0.10 0.02 0.00 12 7 0.06 -0.04 0.00 0.02 -0.18 0.00 -0.16 0.17 0.00 25 26 27 E' E' A1' Frequencies -- 2641.0651 2641.0671 2650.9851 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5153 4.5153 4.5585 IR Inten -- 283.5819 283.5149 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 7 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 8 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 9 5 -0.05 0.03 0.00 0.05 -0.03 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 -- 3641.1270 3642.9472 3642.9482 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4113 8.4143 8.4143 IR Inten -- 0.0000 39.6955 39.6845 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.58 0.00 0.00 -0.20 0.00 0.00 0.79 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 0.50 0.29 0.00 0.49 0.28 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 0.01 -0.01 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -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 -- 342.55945 342.55945 685.11890 X 0.70860 -0.70561 0.00000 Y 0.70561 0.70860 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): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245767.1 (Joules/Mol) 58.73974 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.10 416.11 580.92 755.20 755.20 (Kelvin) 1020.00 1020.06 1052.15 1243.68 1334.55 1334.55 1347.83 1359.09 1359.10 1359.48 1513.73 1554.86 1554.87 1791.64 1890.53 2014.50 2014.52 2146.85 2146.86 3799.90 3799.90 3814.17 5238.76 5241.38 5241.38 Zero-point correction= 0.093608 (Hartree/Particle) Thermal correction to Energy= 0.098821 Thermal correction to Enthalpy= 0.099766 Thermal correction to Gibbs Free Energy= 0.067171 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584822 Sum of electronic and thermal Free Energies= -242.617417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.455 68.601 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.234 14.493 7.179 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126890D-30 -30.896571 -71.141984 Total V=0 0.144513D+13 12.159908 27.999223 Vib (Bot) 0.261370D-42 -42.582744 -98.050391 Vib (Bot) 1 0.661529D+00 -0.179451 -0.413202 Vib (Bot) 2 0.661508D+00 -0.179465 -0.413234 Vib (Bot) 3 0.440218D+00 -0.356332 -0.820485 Vib (Bot) 4 0.306139D+00 -0.514082 -1.183717 Vib (Bot) 5 0.306137D+00 -0.514085 -1.183724 Vib (V=0) 0.297670D+01 0.473735 1.090816 Vib (V=0) 1 0.132923D+01 0.123600 0.284599 Vib (V=0) 2 0.132921D+01 0.123594 0.284586 Vib (V=0) 3 0.116618D+01 0.066765 0.153731 Vib (V=0) 4 0.108628D+01 0.035941 0.082756 Vib (V=0) 5 0.108628D+01 0.035940 0.082755 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032549 0.000018792 0.000000000 2 1 -0.000075474 0.000043575 0.000000000 3 1 0.000000000 -0.000037585 0.000000000 4 1 0.000075474 0.000043575 0.000000000 5 1 -0.000032549 0.000018792 0.000000000 6 1 0.000000000 -0.000087150 0.000000000 7 5 0.000178458 -0.000103033 0.000000000 8 5 0.000000000 0.000206065 0.000000000 9 5 -0.000178458 -0.000103033 0.000000000 10 7 0.000000000 0.000012398 0.000000000 11 7 -0.000010737 -0.000006199 0.000000000 12 7 0.000010737 -0.000006199 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206065 RMS 0.000065590 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 0.00860 0.01373 0.02645 0.03932 Eigenvalues --- 0.03932 0.04351 0.04713 0.04713 0.05459 Eigenvalues --- 0.05459 0.08136 0.08136 0.13846 0.16568 Eigenvalues --- 0.16568 0.17011 0.17467 0.22373 0.32874 Eigenvalues --- 0.32874 0.60004 0.60005 0.71555 0.74197 Eigenvalues --- 0.99787 0.99787 1.15113 1.15113 1.15354 Angle between quadratic step and forces= 20.76 degrees. ClnCor: largest displacement from symmetrization is 6.83D-09 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.95919 0.00003 0.00000 0.00012 0.00012 -3.95907 Y1 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -4.33015 -0.00008 0.00000 -0.00006 -0.00006 -4.33021 Y2 2.50002 0.00004 0.00000 0.00003 0.00003 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.57168 -0.00004 0.00000 -0.00014 -0.00014 4.57154 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33015 0.00008 0.00000 0.00006 0.00006 4.33021 Y4 2.50002 0.00004 0.00000 0.00003 0.00003 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.95919 -0.00003 0.00000 -0.00012 -0.00012 3.95907 Y5 -2.28584 0.00002 0.00000 0.00007 0.00007 -2.28577 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00003 -0.00009 0.00000 -0.00006 -0.00006 -5.00009 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37458 0.00018 0.00000 0.00027 0.00027 -2.37431 Y7 1.37096 -0.00010 0.00000 -0.00016 -0.00016 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 -2.74193 0.00021 0.00000 0.00032 0.00032 -2.74161 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37458 -0.00018 0.00000 -0.00027 -0.00027 2.37431 Y9 1.37096 -0.00010 0.00000 -0.00016 -0.00016 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 2.66353 0.00001 0.00000 -0.00005 -0.00005 2.66348 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 -0.00001 0.00000 0.00004 0.00004 -2.30664 Y11 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 2.30669 0.00001 0.00000 -0.00004 -0.00004 2.30664 Y12 -1.33177 -0.00001 0.00000 0.00002 0.00002 -1.33174 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.130588D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-124|Freq|RB3LYP|6-31G(d,p)|B3H6N3|CEL16|24- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| borazine freq||0,1|H,-2.0951141975,-1.2096147542,0.|H,-2.2914183341,1. 3229509829,0.|H,-0.000000008,2.4192294975,0.|H,2.2914183254,1.32295099 8,0.|H,2.0951142056,-1.2096147404,0.|H,0.0000000088,-2.645901978,0.|B, -1.2565737551,0.7254831912,0.|B,0.0000000048,-1.4509663878,0.|B,1.2565 737503,0.7254831995,0.|N,-0.0000000047,1.40947966,0.|N,-1.2206451885,- 0.7047398326,0.|N,1.2206451932,-0.7047398245,0.||Version=EM64W-G09RevD .01|State=1-A1'|HF=-242.684588|RMSD=2.250e-009|RMSF=6.559e-005|ZeroPoi nt=0.0936077|Thermal=0.0988215|Dipole=0.,0.,0.|DipoleDeriv=0.1409218,- 0.0237496,0.,-0.023706,0.1683187,0.,0.,0.,0.2573221,-0.3054029,0.10082 51,0.,0.1008286,-0.1888849,0.,0.,0.,-0.1248313,0.1820223,-0.0000105,0. ,0.0000113,0.1272274,0.,0.,0.,0.2573383,-0.3054029,-0.1008251,0.,-0.10 08286,-0.1888849,0.,0.,0.,-0.1248313,0.1409218,0.0237496,0.,0.023706,0 .1683187,0.,0.,0.,0.2573221,-0.130684,0.0000193,0.,0.000021,-0.3635949 ,0.,0.,0.,-0.1248223,1.0316635,0.0848945,0.,0.0848963,1.1295643,0.,0., 0.,0.3525483,1.1786439,-0.0000282,0.,-0.0000273,0.9825901,0.,0.,0.,0.3 525222,1.0316635,-0.0848945,0.,-0.0848963,1.1295643,0.,0.,0.,0.3525483 ,-1.3277282,0.,0.,0.,-0.6486156,0.,0.,0.,-0.4850743,-0.8183639,0.29404 86,0.,0.2940437,-1.1578696,0.,0.,0.,-0.4850474,-0.8183639,-0.2940487,0 .,-0.2940437,-1.1578696,0.,0.,0.,-0.4850474|Polar=62.4465384,0.,62.444 8392,0.,0.,27.6386447|PG=D03H [3C2(H1B1.N1H1)]|NImag=0||0.36847750,0.1 8081315,0.15969421,0.,0.,0.01853291,0.00010764,0.00120534,0.,0.1947094 8,0.00037111,0.00176069,0.,-0.08733931,0.09385894,0.,0.,-0.00291303,0. ,0.,0.02097665,0.00011777,-0.00138737,0.,0.00066474,0.00152744,0.,0.05 530126,0.00035849,-0.00047649,0.,0.00069291,0.00120428,0.,-0.00000076, 0.47287046,0.,0.,0.00127886,0.,0.,-0.00291303,0.,0.,0.01853291,0.00007 258,-0.00006279,0.,-0.00112238,-0.00045994,0.,0.00066457,-0.00069276,0 .,0.19470948,-0.00006288,0.00014513,0.,0.00045994,0.00042269,0.,-0.001 52716,0.00120388,0.,0.08733931,0.09385895,0.,0.,-0.00055758,0.,0.,-0.0 0048516,0.,0.,-0.00291306,0.,0.,0.02097665,-0.00077363,0.00087297,0.,0 .00007258,0.00006288,0.,0.00011769,-0.00035850,0.,0.00010764,-0.000371 11,0.,0.36847751,-0.00087297,0.00041477,0.,0.00006279,0.00014513,0.,0. 00138727,-0.00047627,0.,-0.00120534,0.00176069,0.,-0.18081315,0.159694 21,0.,0.,0.00127995,0.,0.,-0.00055758,0.,0.,0.00127776,0.,0.,-0.002913 03,0.,0.,0.01853291,0.00203083,-0.00073873,0.,0.00003654,0.00112876,0. ,0.00018141,0.,0.,0.00003661,-0.00112857,0.,0.00203058,0.00073887,0.,0 .04343352,0.00009581,-0.00016181,0.,0.00020908,-0.00073593,0.,0.,0.000 03630,0.,-0.00020911,-0.00073570,0.,-0.00009550,-0.00016168,0.,0.00000 009,0.24513490,0.,0.,-0.00291303,0.,0.,-0.00048507,0.,0.,-0.00055758,0 .,0.,-0.00048497,0.,0.,-0.00291300,0.,0.,0.02097665,0.00244826,-0.0286 8980,0.,-0.17990579,0.07798283,0.,0.00699287,0.00528333,0.,0.00112801, 0.00072962,0.,-0.00017435,-0.00124399,0.,-0.00418970,0.00145176,0.,0.5 5114797,0.00265977,-0.00652503,0.,0.07798334,-0.08985908,0.,-0.0260653 5,-0.01106661,0.,0.00452205,-0.00293032,0.,-0.00124328,-0.00160878,0., -0.00233995,0.00238688,0.,-0.01038246,0.53915670,0.,0.,-0.00187686,0., 0.,-0.04288434,0.,0.,-0.00187756,0.,0.,0.00369275,0.,0.,-0.00035653,0. ,0.,0.00369277,0.,0.,0.13267401,-0.01555062,0.01304986,0.,0.00035713,- 0.00496539,0.,-0.00232719,0.,0.,0.00035696,0.00496459,0.,-0.01555132,- 0.01305088,0.,-0.04483542,-0.00000042,0.,0.02637509,0.05472840,0.,0.53 316304,-0.01829882,0.01147689,0.,-0.00117349,-0.00216080,0.,0.,0.00054 406,0.,0.00117341,-0.00216115,0.,0.01829803,0.01147611,0.,0.00000008,- 0.22492945,0.,0.02109809,-0.01740974,0.,-0.00000114,0.55714163,0.,0.,- 0.00187756,0.,0.,0.00369263,0.,0.,-0.00035653,0.,0.,0.00369265,0.,0.,- 0.00187751,0.,0.,-0.04288434,0.,0.,0.00292219,0.,0.,0.13267401,-0.0001 7435,0.00124399,0.,0.00112801,-0.00072962,0.,0.00699117,-0.00528204,0. ,-0.17990579,-0.07798283,0.,0.00244826,0.02868980,0.,-0.00418946,-0.00 145147,0.,-0.03930189,-0.01681781,0.,0.02637232,-0.02109930,0.,0.55114 797,0.00124328,-0.00160878,0.,-0.00452205,-0.00293032,0.,0.02606730,-0 .01106646,0.,-0.07798334,-0.08985908,0.,-0.00265977,-0.00652503,0.,0.0 0233971,0.00238527,0.,0.01681781,0.04826472,0.,-0.05472430,-0.01740445 ,0.,0.01038246,0.53915670,0.,0.,-0.00035653,0.,0.,0.00369275,0.,0.,-0. 00187692,0.,0.,-0.04288434,0.,0.,-0.00187686,0.,0.,0.00369265,0.,0.,0. 00292301,0.,0.,0.00292138,0.,0.,0.13267401,0.00223312,0.00114633,0.,-0 .01984737,-0.01304803,0.,-0.05935626,-0.00000065,0.,-0.01984737,0.0130 4803,0.,0.00223312,-0.00114633,0.,0.00303887,-0.00000039,0.,-0.2523488 4,-0.05051652,0.,-0.04601333,-0.00000028,0.,-0.25234885,0.05051652,0., 0.59786928,0.00068931,-0.00591674,0.,0.01037720,0.00977609,0.,-0.00000 096,-0.45475716,0.,-0.01037720,0.00977609,0.,-0.00068931,-0.00591674,0 .,0.00000008,-0.00064918,0.,-0.09763521,-0.13857992,0.,-0.00000107,0.0 0293978,0.,0.09763521,-0.13857991,0.,0.,0.77167044,0.,0.,0.00436735,0. ,0.,0.01118347,0.,0.,-0.01933031,0.,0.,0.01118347,0.,0.,0.00436735,0., 0.,-0.00048827,0.,0.,-0.04746545,0.,0.,-0.00397902,0.,0.,-0.04746545,0 .,0.,0.07162083,-0.35590763,-0.17121305,0.,0.00352725,0.02387210,0.,-0 .00467468,-0.00329884,0.,0.00027297,-0.00159681,0.,-0.00308427,-0.0037 6004,0.,0.00121372,0.00178243,0.,-0.10287359,-0.01133087,0.,-0.2311737 3,0.10986067,0.,-0.00929791,0.02119659,0.,0.02219696,-0.03210770,0.,0. 72822015,-0.17121337,-0.15820579,0.,0.00044667,-0.01359810,0.,-0.00284 182,0.00099118,0.,-0.00159728,0.00211672,0.,-0.00421706,-0.00059923,0. ,0.02520766,-0.01128500,0.,0.03578484,-0.28805742,0.,0.06274198,-0.159 75503,0.,0.02119737,-0.03377563,0.,-0.04943240,-0.02488024,0.,0.075258 11,0.64131957,0.,0.,-0.01933031,0.,0.,0.01118229,0.,0.,0.00436759,0.,0 .,-0.00048827,0.,0.,0.00436760,0.,0.,0.01118347,0.,0.,-0.04746507,0.,0 .,-0.04746545,0.,0.,-0.00397902,0.,0.,0.00800280,0.,0.,0.07162083,-0.0 0308427,0.00376004,0.,0.00027297,0.00159681,0.,-0.00467413,0.00329859, 0.,0.00352725,-0.02387210,0.,-0.35590763,0.17121305,0.,0.00121357,-0.0 0178248,0.,-0.00929791,-0.02119659,0.,-0.23117258,-0.10985830,0.,-0.10 287359,0.01133088,0.,0.02219696,0.03210770,0.,-0.04841884,0.00866235,0 .,0.72822015,0.00421706,-0.00059923,0.,0.00159728,0.00211672,0.,0.0028 4157,0.00099051,0.,-0.00044667,-0.01359810,0.,0.17121337,-0.15820579,0 .,-0.02520790,-0.01128442,0.,-0.02119738,-0.03377563,0.,-0.06274258,-0 .15975843,0.,-0.03578484,-0.28805742,0.,0.04943240,-0.02488024,0.,-0.0 0866235,0.04573556,0.,-0.07525811,0.64131957,0.,0.,0.00436759,0.,0.,-0 .00048827,0.,0.,0.00436735,0.,0.,0.01118229,0.,0.,-0.01933031,0.,0.,0. 01118229,0.,0.,-0.00397902,0.,0.,-0.04746507,0.,0.,-0.04746507,0.,0.,0 .00800280,0.,0.,0.00800280,0.,0.,0.07162083||-0.00003255,-0.00001879,0 .,0.00007547,-0.00004358,0.,0.,0.00003758,0.,-0.00007547,-0.00004358,0 .,0.00003255,-0.00001879,0.,0.,0.00008715,0.,-0.00017846,0.00010303,0. ,0.,-0.00020607,0.,0.00017846,0.00010303,0.,0.,-0.00001240,0.,0.000010 74,0.00000620,0.,-0.00001074,0.00000620,0.|||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 12:58:21 2018.