Entering Gaussian System, Link 0=g09 Input=pyridine_CCSDT.inp Output=pyridine_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145076/Gau-7412.inp" -scrdir="/mnt/beegfs/tmpdir/1145076/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7413. 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: ES64L-G09RevD.01 24-Apr-2013 3-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------- #p CCSD(T)/cc-pvdz pop=full unit=au ----------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Nov 3 20:11:15 2020, MaxMem= 0 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- pyridine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. -2.66451 C 0. 2.25495 -1.3207 C 0. -2.25495 -1.3207 C 0. 2.15399 1.3067 C 0. -2.15399 1.3067 N 0. 0. 2.62779 H 0. 0. -4.70642 H 0. 4.05769 -2.27625 H 0. -4.05769 -2.27625 H 0. 3.88059 2.40342 H 0. -3.88059 2.40342 NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 2.7928460 AtZNuc= 1.0000000 Leave Link 101 at Tue Nov 3 20:11:16 2020, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.409999 2 6 0 0.000000 1.193268 -0.698884 3 6 0 0.000000 -1.193268 -0.698884 4 6 0 0.000000 1.139840 0.691474 5 6 0 0.000000 -1.139840 0.691474 6 7 0 0.000000 0.000000 1.390566 7 1 0 0.000000 0.000000 -2.490528 8 1 0 0.000000 2.147234 -1.204542 9 1 0 0.000000 -2.147234 -1.204542 10 1 0 0.000000 2.053520 1.271833 11 1 0 0.000000 -2.053520 1.271833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389091 0.000000 3 C 1.389091 2.386536 0.000000 4 C 2.390695 1.391384 2.715969 0.000000 5 C 2.390695 2.715969 1.391384 2.279681 0.000000 6 N 2.800565 2.406177 2.406177 1.337148 1.337148 7 H 1.080529 2.152644 2.152644 3.379996 3.379996 8 H 2.157042 1.079695 3.378557 2.147026 3.794698 9 H 2.157042 3.378557 1.079695 3.794698 2.147026 10 H 3.377746 2.150292 3.798073 1.082417 3.245669 11 H 3.377746 3.798073 2.150292 3.245669 1.082417 6 7 8 9 10 6 N 0.000000 7 H 3.881094 0.000000 8 H 3.368264 2.502873 0.000000 9 H 3.368264 2.502873 4.294469 0.000000 10 H 2.056950 4.286292 2.478147 4.876348 0.000000 11 H 2.056950 4.286292 4.876348 2.478147 4.107040 11 11 H 0.000000 Stoichiometry C5H5N Framework group C2V[C2(HCN),SGV(C4H4)] Deg. of freedom 10 Full point group C2V NOp 4 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 6 0 0.000000 0.000000 -1.382120 2 6 0 0.000000 1.193268 -0.671005 3 6 0 0.000000 -1.193268 -0.671005 4 6 0 0.000000 1.139840 0.719352 5 6 0 0.000000 -1.139840 0.719352 6 7 0 0.000000 0.000000 1.418445 7 1 0 0.000000 0.000000 -2.462649 8 1 0 0.000000 2.147234 -1.176664 9 1 0 0.000000 -2.147234 -1.176664 10 1 0 0.000000 2.053520 1.299711 11 1 0 0.000000 -2.053520 1.299711 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775 Leave Link 202 at Tue Nov 3 20:11:17 2020, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 157 were deleted. There are 49 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 35 symmetry adapted basis functions of B2 symmetry. 109 basis functions, 233 primitive gaussians, 115 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.5219773519 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Nov 3 20:11:19 2020, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35 Leave Link 302 at Tue Nov 3 20:11:35 2020, MaxMem= 33554432 cpu: 16.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 20:11:37 2020, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Harris En= -247.004685381446 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Nov 3 20:11:50 2020, MaxMem= 33554432 cpu: 12.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=22777050. IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 28750502 LenX= 28750502 LenY= 28736836 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -246.519003761144 DIIS: error= 4.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02 ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-01 BMatP= 2.23D-01 IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.474 Goal= None Shift= 0.000 GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-02 BMatP= 2.23D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.171D+00 0.829D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.148D+00 0.852D+00 Gap= 0.466 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02 Cycle 3 Pass 1 IDiag 1: E= -246.713502274049 Delta-E= -0.021019525844 Rises=F Damp=F DIIS: error= 3.38D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -246.713502274049 IErMin= 3 ErrMin= 3.38D-03 ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 2.27D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02 Coeff-Com: -0.198D-01 0.161D+00 0.859D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D-01 0.155D+00 0.864D+00 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02 Cycle 4 Pass 1 IDiag 1: E= -246.715095807513 Delta-E= -0.001593533464 Rises=F Damp=F DIIS: error= 9.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -246.715095807513 IErMin= 4 ErrMin= 9.01D-04 ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-05 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03 Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03 Cycle 5 Pass 1 IDiag 1: E= -246.715167647143 Delta-E= -0.000071839630 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -246.715167647143 IErMin= 5 ErrMin= 5.22D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 6.63D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03 Cycle 6 Pass 1 IDiag 1: E= -246.715182824043 Delta-E= -0.000015176900 Rises=F Damp=F DIIS: error= 7.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -246.715182824043 IErMin= 6 ErrMin= 7.26D-05 ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01 Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04 Cycle 7 Pass 1 IDiag 1: E= -246.715184234288 Delta-E= -0.000001410245 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -246.715184234288 IErMin= 7 ErrMin= 4.18D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 Coeff-Com: 0.103D+01 Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01 Coeff: 0.103D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04 Cycle 8 Pass 1 IDiag 1: E= -246.715184531436 Delta-E= -0.000000297148 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -246.715184531436 IErMin= 8 ErrMin= 2.57D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00 Coeff-Com: 0.468D-01 0.140D+01 Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00 Coeff: 0.468D-01 0.140D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04 Cycle 9 Pass 1 IDiag 1: E= -246.715184694226 Delta-E= -0.000000162789 Rises=F Damp=F DIIS: error= 7.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06 ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 Coeff-Com: -0.496D-01-0.756D+00 0.162D+01 Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00 Coeff: -0.496D-01-0.756D+00 0.162D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05 Cycle 10 Pass 1 IDiag 1: E= -246.715184706443 Delta-E= -0.000000012218 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -246.715184706443 IErMin=10 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01 Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01 Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01 Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06 Cycle 11 Pass 1 IDiag 1: E= -246.715184706817 Delta-E= -0.000000000374 Rises=F Damp=F DIIS: error= 4.61D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07 ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01 Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.74D-10 OVMax= 6.57D-06 Cycle 12 Pass 1 IDiag 1: E= -246.715184706877 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 8.79D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -246.715184706877 IErMin=12 ErrMin= 8.79D-08 ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 2.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02 Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.99D-11 OVMax= 6.01D-07 Cycle 13 Pass 1 IDiag 1: E= -246.715184706879 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -246.715184706879 IErMin=13 ErrMin= 1.07D-08 ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-14 BMatP= 9.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00 Coeff-Com: 0.122D+01 Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03 Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00 Coeff: 0.122D+01 Gap= 0.463 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.59D-12 OVMax= 8.38D-08 SCF Done: E(RHF) = -246.715184707 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0009 KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02 Leave Link 502 at Tue Nov 3 20:14:27 2020, MaxMem= 33554432 cpu: 156.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.07D-04 Largest core mixing into a valence orbital is 5.35D-05 Range of M.O.s used for correlation: 7 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88 Leave Link 801 at Tue Nov 3 20:14:33 2020, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 15 LenV= 33102611 LASXX= 1918666 LTotXX= 1918666 LenRXX= 3903764 LTotAB= 1985098 MaxLAS= 5878725 LenRXY= 0 NonZer= 5822430 LenScr= 9371648 LnRSAI= 5878725 LnScr1= 9371648 LExtra= 0 Total= 28525785 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 15. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4181397025D-01 E2= -0.1077743612D+00 alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00 beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00 ANorm= 0.1139864286D+01 E2 = -0.8074718266D+00 EUMP2 = -0.24752265653345D+03 Leave Link 804 at Tue Nov 3 20:20:39 2020, MaxMem= 33554432 cpu: 365.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=22718359. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. MP4(R+Q)= 0.22705955D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6268685D+00 conv= 1.00D-05. RLE energy= -0.8112482689 E3= -0.26563513D-01 EUMP3= -0.24754922005D+03 E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03 E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.81123070 E(Corr)= -247.52641541 NORM(A)= 0.11407712D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2846559D-01 conv= 1.00D-05. RLE energy= -0.8390384257 DE(Corr)= -0.83628276 E(CORR)= -247.55146747 Delta=-2.51D-02 NORM(A)= 0.11539105D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6442481D-01 conv= 1.00D-05. RLE energy= -0.8401806839 DE(Corr)= -0.83814732 E(CORR)= -247.55333203 Delta=-1.86D-03 NORM(A)= 0.11564422D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9595636D-02 conv= 1.00D-05. RLE energy= -0.8405796200 DE(Corr)= -0.84038102 E(CORR)= -247.55556573 Delta=-2.23D-03 NORM(A)= 0.11574980D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8710219D-02 conv= 1.00D-05. RLE energy= -0.8407293303 DE(Corr)= -0.84066148 E(CORR)= -247.55584619 Delta=-2.80D-04 NORM(A)= 0.11578089D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 7.3975008D-03 conv= 1.00D-05. RLE energy= -0.8406885824 DE(Corr)= -0.84069873 E(CORR)= -247.55588344 Delta=-3.73D-05 NORM(A)= 0.11578266D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0219933D-03 conv= 1.00D-05. RLE energy= -0.8406939172 DE(Corr)= -0.84070244 E(CORR)= -247.55588715 Delta=-3.70D-06 NORM(A)= 0.11578364D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 7.8088375D-04 conv= 1.00D-05. RLE energy= -0.8406985267 DE(Corr)= -0.84069953 E(CORR)= -247.55588423 Delta= 2.91D-06 NORM(A)= 0.11578398D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 3.0584613D-04 conv= 1.00D-05. RLE energy= -0.8407001829 DE(Corr)= -0.84070044 E(CORR)= -247.55588515 Delta=-9.16D-07 NORM(A)= 0.11578410D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2335039D-04 conv= 1.00D-05. RLE energy= -0.8407008600 DE(Corr)= -0.84070068 E(CORR)= -247.55588538 Delta=-2.35D-07 NORM(A)= 0.11578419D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.7840201D-05 conv= 1.00D-05. RLE energy= -0.8407011700 DE(Corr)= -0.84070107 E(CORR)= -247.55588578 Delta=-3.96D-07 NORM(A)= 0.11578424D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.2937211D-05 conv= 1.00D-05. RLE energy= -0.8407013038 DE(Corr)= -0.84070124 E(CORR)= -247.55588594 Delta=-1.63D-07 NORM(A)= 0.11578427D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0904204D-05 conv= 1.00D-05. RLE energy= -0.8407013568 DE(Corr)= -0.84070133 E(CORR)= -247.55588604 Delta=-9.17D-08 NORM(A)= 0.11578428D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 4.6447095D-06 conv= 1.00D-05. RLE energy= -0.8407013821 DE(Corr)= -0.84070137 E(CORR)= -247.55588608 Delta=-4.15D-08 NORM(A)= 0.11578429D+01 CI/CC converged in 14 iterations to DelEn=-4.15D-08 Conv= 1.00D-07 ErrA1= 4.64D-06 Conv= 1.00D-05 Largest amplitude= 8.98D-02 IPart= 5 IA= 6 11.10% done. IPart= 5 IA= 11 21.55% done. IPart= 5 IA= 16 31.35% done. IPart= 5 IA= 21 40.49% done. IPart= 1 IA= 27 50.60% done. IPart= 1 IA= 34 61.21% done. IPart= 1 IA= 41 70.53% done. IPart= 1 IA= 50 80.64% done. IPart= 1 IA= 61 90.13% done. Time for triples= 487.86 seconds. T4(CCSD)= -0.37959692D-01 T5(CCSD)= 0.92876192D-03 CCSD(T)= -0.24759291701D+03 Discarding MO integrals. Leave Link 913 at Wed Nov 4 04:08:37 2020, MaxMem= 33554432 cpu: 28077.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422 Alpha occ. eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743 Alpha occ. eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580 Alpha occ. eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059 Alpha occ. eigenvalues -- -0.34533 Alpha virt. eigenvalues -- 0.11721 0.13162 0.18316 0.21462 0.22924 Alpha virt. eigenvalues -- 0.25352 0.26092 0.34171 0.38308 0.43561 Alpha virt. eigenvalues -- 0.46716 0.47308 0.55242 0.57645 0.63740 Alpha virt. eigenvalues -- 0.66677 0.68756 0.71819 0.72450 0.72704 Alpha virt. eigenvalues -- 0.73077 0.73368 0.78997 0.80621 0.81367 Alpha virt. eigenvalues -- 0.84853 0.85077 0.87826 0.94507 0.96946 Alpha virt. eigenvalues -- 0.99233 1.05752 1.08512 1.08741 1.13954 Alpha virt. eigenvalues -- 1.16194 1.16739 1.19376 1.21619 1.22472 Alpha virt. eigenvalues -- 1.24567 1.27507 1.31457 1.34709 1.37207 Alpha virt. eigenvalues -- 1.43832 1.49972 1.50933 1.56188 1.74368 Alpha virt. eigenvalues -- 1.74711 1.74822 1.76940 1.84412 1.84550 Alpha virt. eigenvalues -- 1.88947 1.89999 1.91163 1.92276 1.96997 Alpha virt. eigenvalues -- 1.99406 2.02176 2.02617 2.06663 2.13164 Alpha virt. eigenvalues -- 2.16326 2.17636 2.22261 2.23627 2.27421 Alpha virt. eigenvalues -- 2.27565 2.29470 2.36215 2.42896 2.54184 Alpha virt. eigenvalues -- 2.64935 2.73361 2.77409 2.79076 2.80519 Alpha virt. eigenvalues -- 2.82216 2.91121 3.05154 3.09415 3.21995 Alpha virt. eigenvalues -- 3.27232 3.30283 3.91263 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422 1 1 C 1S -0.00005 0.00000 0.00069 0.99609 0.00000 2 2S -0.00038 0.00000 -0.00031 0.01820 0.00000 3 3S 0.00509 0.00000 0.00638 -0.00932 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00003 0.00000 0.00000 -0.00009 6 4PZ -0.00006 0.00000 0.00005 -0.00009 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00237 0.00000 0.00000 0.00183 9 5PZ 0.00239 0.00000 0.00314 -0.00156 0.00000 10 6D 0 0.00015 0.00000 0.00016 0.00050 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00012 0.00000 0.00000 -0.00015 13 6D+2 -0.00003 0.00000 -0.00022 -0.00045 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00004 0.01319 0.01282 0.03389 0.70505 16 2S 0.00017 0.00003 0.00034 0.00031 0.01307 17 3S -0.00408 0.00178 -0.00410 0.00171 -0.00691 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00003 -0.00004 -0.00002 0.00005 0.00000 20 4PZ -0.00009 -0.00005 -0.00007 0.00002 -0.00004 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00285 0.00091 0.00314 -0.00132 0.00144 23 5PZ -0.00088 0.00286 -0.00053 -0.00053 -0.00010 24 6D 0 -0.00003 -0.00013 -0.00023 -0.00009 0.00015 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00023 0.00000 -0.00001 0.00000 -0.00009 27 6D+2 0.00001 0.00021 0.00031 0.00034 -0.00033 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00004 -0.01319 0.01282 0.03389 -0.70505 30 2S 0.00017 -0.00003 0.00034 0.00031 -0.01307 31 3S -0.00408 -0.00178 -0.00410 0.00171 0.00691 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00003 -0.00004 0.00002 -0.00005 0.00000 34 4PZ -0.00009 0.00005 -0.00007 0.00002 0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00285 0.00091 -0.00314 0.00132 0.00144 37 5PZ -0.00088 -0.00286 -0.00053 -0.00053 0.00010 38 6D 0 -0.00003 0.00013 -0.00023 -0.00009 -0.00015 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00023 0.00000 0.00001 0.00000 -0.00009 41 6D+2 0.00001 -0.00021 0.00031 0.00034 0.00033 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00009 0.70508 0.70501 -0.00119 -0.01343 44 2S 0.00012 0.01290 0.01257 -0.00012 -0.00040 45 3S 0.00452 -0.00573 -0.00063 0.00051 0.00164 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00001 -0.00027 -0.00035 0.00000 -0.00003 48 4PZ -0.00002 0.00017 0.00023 0.00001 0.00003 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00285 -0.00041 -0.00264 -0.00002 -0.00056 51 5PZ -0.00073 0.00320 -0.00075 -0.00041 -0.00067 52 6D 0 0.00010 0.00030 0.00027 0.00007 -0.00018 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00062 -0.00007 -0.00012 0.00008 -0.00005 55 6D+2 0.00020 -0.00036 -0.00068 -0.00008 0.00021 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00009 -0.70508 0.70501 -0.00119 0.01343 58 2S 0.00012 -0.01290 0.01257 -0.00012 0.00040 59 3S 0.00452 0.00573 -0.00063 0.00051 -0.00164 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00001 -0.00027 0.00035 0.00000 -0.00003 62 4PZ -0.00002 -0.00017 0.00023 0.00001 -0.00003 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00285 -0.00041 0.00264 0.00002 -0.00056 65 5PZ -0.00073 -0.00320 -0.00075 -0.00041 0.00067 66 6D 0 0.00010 -0.00030 0.00027 0.00007 0.00018 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00062 -0.00007 0.00012 -0.00008 -0.00005 69 6D+2 0.00020 0.00036 -0.00068 -0.00008 -0.00021 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.99734 0.00000 -0.00030 0.00001 0.00000 72 2S 0.01739 0.00000 0.00101 -0.00001 0.00000 73 3S -0.01040 0.00000 -0.00511 -0.00008 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00025 0.00000 0.00000 0.00002 76 4PZ -0.00217 0.00000 -0.00006 0.00001 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -0.00245 0.00000 0.00000 -0.00009 79 5PZ 0.00325 0.00000 0.00220 0.00018 0.00000 80 6D 0 0.00001 0.00000 -0.00010 -0.00002 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00016 0.00000 0.00000 -0.00004 83 6D+2 -0.00035 0.00000 0.00054 -0.00001 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00008 0.00000 -0.00006 -0.00054 0.00000 86 2S 0.00055 0.00000 0.00080 0.00086 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00005 0.00000 0.00000 -0.00003 89 3PZ -0.00010 0.00000 -0.00012 -0.00058 0.00000 90 8 H 1S -0.00009 0.00004 -0.00005 0.00015 -0.00036 91 2S -0.00078 0.00020 -0.00071 0.00036 0.00051 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00012 -0.00012 -0.00016 -0.00012 0.00034 94 3PZ -0.00002 -0.00002 0.00009 0.00007 -0.00020 95 9 H 1S -0.00009 -0.00004 -0.00005 0.00015 0.00036 96 2S -0.00078 -0.00020 -0.00071 0.00036 -0.00051 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00012 -0.00012 0.00016 0.00012 0.00034 99 3PZ -0.00002 0.00002 0.00009 0.00007 0.00020 100 10 H 1S -0.00013 -0.00035 -0.00014 -0.00005 0.00012 101 2S 0.00063 0.00028 0.00154 0.00014 0.00023 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00023 0.00036 0.00039 0.00003 -0.00008 104 3PZ -0.00005 0.00002 0.00018 0.00001 -0.00007 105 11 H 1S -0.00013 0.00035 -0.00014 -0.00005 -0.00012 106 2S 0.00063 -0.00028 0.00154 0.00014 -0.00023 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY -0.00023 0.00036 -0.00039 -0.00003 -0.00008 109 3PZ -0.00005 -0.00002 0.00018 0.00001 0.00007 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743 1 1 C 1S -0.04845 -0.03715 -0.14110 0.00000 -0.11024 2 2S -0.00140 0.07955 0.27783 0.00000 0.22489 3 3S 0.00489 -0.01271 0.16525 0.00000 0.18839 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.11303 0.00000 6 4PZ -0.00005 0.03679 0.06821 0.00000 -0.06278 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.03615 0.00000 9 5PZ 0.00235 -0.02248 0.02424 0.00000 0.01596 10 6D 0 -0.00032 0.00013 -0.00168 0.00000 -0.00154 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.01889 0.00000 13 6D+2 0.00043 -0.00376 -0.01570 0.00000 -0.00697 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.70424 -0.04690 -0.10123 -0.10483 0.04409 16 2S 0.01306 0.09115 0.19749 0.20482 -0.08807 17 3S -0.00835 0.08333 0.12719 0.11515 -0.09633 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00001 -0.03104 -0.07598 0.00228 -0.10896 20 4PZ -0.00004 0.03635 -0.03223 0.06543 -0.16204 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00174 -0.03231 -0.02312 -0.00829 -0.01782 23 5PZ -0.00127 0.01530 -0.00642 0.01936 -0.06192 24 6D 0 0.00010 0.00783 -0.00117 0.01494 -0.01353 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00010 -0.00152 0.01364 0.00161 0.00705 27 6D+2 -0.00050 -0.00249 -0.01120 -0.00054 -0.00560 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.70424 -0.04690 -0.10123 0.10483 0.04409 30 2S 0.01306 0.09115 0.19749 -0.20482 -0.08807 31 3S -0.00835 0.08333 0.12719 -0.11515 -0.09633 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00001 0.03104 0.07598 0.00228 0.10896 34 4PZ -0.00004 0.03635 -0.03223 -0.06543 -0.16204 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00174 0.03231 0.02312 -0.00829 0.01782 37 5PZ -0.00127 0.01530 -0.00642 -0.01936 -0.06192 38 6D 0 0.00010 0.00783 -0.00117 -0.01494 -0.01353 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00010 0.00152 -0.01364 0.00161 -0.00705 41 6D+2 -0.00050 -0.00249 -0.01120 0.00054 -0.00560 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01297 -0.09443 0.00456 -0.11211 0.06726 44 2S -0.00049 0.18842 -0.00626 0.22576 -0.14137 45 3S 0.00329 0.05387 -0.00746 0.14294 -0.08550 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 -0.10229 0.05502 0.00063 -0.12094 48 4PZ 0.00007 0.02099 -0.10389 -0.05302 0.12647 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00087 0.00613 0.01918 -0.01008 -0.03099 51 5PZ -0.00154 0.00353 -0.01315 -0.04058 0.02451 52 6D 0 -0.00014 -0.00278 0.01342 0.01463 -0.01285 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00004 -0.01561 0.01295 -0.00596 -0.00601 55 6D+2 0.00011 -0.01438 0.00911 -0.00253 -0.00511 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S -0.01297 -0.09443 0.00456 0.11211 0.06726 58 2S -0.00049 0.18842 -0.00626 -0.22576 -0.14137 59 3S 0.00329 0.05387 -0.00746 -0.14294 -0.08550 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00004 0.10229 -0.05502 0.00063 0.12094 62 4PZ 0.00007 0.02099 -0.10389 0.05302 0.12647 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00087 -0.00613 -0.01918 -0.01008 0.03099 65 5PZ -0.00154 0.00353 -0.01315 0.04058 0.02451 66 6D 0 -0.00014 -0.00278 0.01342 -0.01463 -0.01285 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00004 0.01561 -0.01295 -0.00596 0.00601 69 6D+2 0.00011 -0.01438 0.00911 0.00253 -0.00511 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00003 -0.15583 0.08673 0.00000 -0.06966 72 2S 0.00016 0.31309 -0.18123 0.00000 0.15401 73 3S -0.00132 0.30640 -0.16052 0.00000 0.15588 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.13779 0.00000 76 4PZ -0.00002 -0.10551 0.02282 0.00000 0.00875 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.06329 0.00000 79 5PZ 0.00067 -0.04775 0.00497 0.00000 0.01399 80 6D 0 0.00005 0.00350 0.00205 0.00000 -0.00257 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 -0.01837 0.00000 83 6D+2 -0.00004 -0.01317 0.00625 0.00000 -0.00203 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00028 0.01464 0.09654 0.00000 0.17117 86 2S 0.00062 -0.00815 0.00833 0.00000 0.03527 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00307 0.00000 89 3PZ 0.00023 0.00358 0.01540 0.00000 0.01996 90 8 H 1S -0.00044 0.01971 0.06693 0.08735 -0.06455 91 2S 0.00039 0.00807 0.00464 0.00982 -0.01463 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00036 -0.00216 -0.01081 -0.01068 0.00523 94 3PZ -0.00020 0.00242 0.00310 0.00769 -0.00658 95 9 H 1S -0.00044 0.01971 0.06693 -0.08735 -0.06455 96 2S 0.00039 0.00807 0.00464 -0.00982 -0.01463 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00036 0.00216 0.01081 -0.01068 -0.00523 99 3PZ -0.00020 0.00242 0.00310 -0.00769 -0.00658 100 10 H 1S 0.00008 0.04250 -0.00905 0.09459 -0.09962 101 2S 0.00042 -0.00370 -0.00496 0.01654 -0.01177 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00007 -0.00905 0.00301 -0.01061 0.00795 104 3PZ -0.00002 -0.00246 -0.00220 -0.00847 0.00959 105 11 H 1S 0.00008 0.04250 -0.00905 -0.09459 -0.09962 106 2S 0.00042 -0.00370 -0.00496 -0.01654 -0.01177 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00007 0.00905 -0.00301 -0.01061 -0.00795 109 3PZ -0.00002 -0.00246 -0.00220 0.00847 0.00959 11 12 13 14 15 (B2)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580 1 1 C 1S 0.00000 0.02294 0.00000 0.05358 0.00000 2 2S 0.00000 -0.04018 0.00000 -0.11283 0.00000 3 3S 0.00000 -0.07568 0.00000 -0.12983 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.19535 0.00000 0.26960 0.00000 -0.08733 6 4PZ 0.00000 0.22973 0.00000 0.00273 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.06932 0.00000 0.08076 0.00000 0.00155 9 5PZ 0.00000 0.06152 0.00000 -0.02018 0.00000 10 6D 0 0.00000 0.00270 0.00000 -0.02024 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.01642 0.00000 0.00972 0.00000 -0.02076 13 6D+2 0.00000 0.00030 0.00000 -0.01225 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.08863 -0.00489 -0.00800 -0.05071 0.01600 16 2S -0.17789 0.01496 0.01664 0.10126 -0.03827 17 3S -0.16268 0.02129 0.00668 0.12148 -0.05342 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00070 -0.14793 -0.10599 0.19236 0.20201 20 4PZ 0.08844 0.09232 -0.24398 -0.09715 -0.16390 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.01532 -0.06155 -0.04277 0.05368 0.08848 23 5PZ -0.00339 0.04210 -0.09484 -0.03413 -0.04905 24 6D 0 0.00046 -0.00276 -0.00935 -0.00871 -0.01123 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00671 -0.00580 0.00393 -0.02065 -0.00036 27 6D+2 0.00507 -0.00355 -0.00508 -0.00285 -0.00595 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.08863 -0.00489 0.00800 -0.05071 -0.01600 30 2S 0.17789 0.01496 -0.01664 0.10126 0.03827 31 3S 0.16268 0.02129 -0.00668 0.12148 0.05342 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00070 0.14793 -0.10599 -0.19236 0.20201 34 4PZ -0.08844 0.09232 0.24398 -0.09715 0.16390 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.01532 0.06155 -0.04277 -0.05368 0.08848 37 5PZ 0.00339 0.04210 0.09484 -0.03413 0.04905 38 6D 0 -0.00046 -0.00276 0.00935 -0.00871 0.01123 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00671 0.00580 0.00393 0.02065 -0.00036 41 6D+2 -0.00507 -0.00355 0.00508 -0.00285 0.00595 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.07735 0.01975 0.01266 0.04901 0.01590 44 2S 0.16251 -0.03574 -0.02534 -0.10744 -0.04236 45 3S 0.14190 -0.06970 -0.01955 -0.09543 -0.04478 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.03502 -0.15965 -0.17230 -0.12763 0.18955 48 4PZ 0.14475 -0.13517 0.21986 -0.03125 0.17853 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.02244 -0.04615 -0.04635 -0.04539 0.08440 51 5PZ -0.00095 -0.03017 0.04979 -0.01040 0.05790 52 6D 0 -0.00397 0.00011 -0.00505 0.00099 -0.01240 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.01064 0.00427 -0.01231 -0.02476 0.00407 55 6D+2 -0.00808 -0.00410 -0.00560 -0.00251 -0.00548 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.07735 0.01975 -0.01266 0.04901 -0.01590 58 2S -0.16251 -0.03574 0.02534 -0.10744 0.04236 59 3S -0.14190 -0.06970 0.01955 -0.09543 0.04478 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.03502 0.15965 -0.17230 0.12763 0.18955 62 4PZ -0.14475 -0.13517 -0.21986 -0.03125 -0.17853 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.02244 0.04615 -0.04635 0.04539 0.08440 65 5PZ 0.00095 -0.03017 -0.04979 -0.01040 -0.05790 66 6D 0 0.00397 0.00011 0.00505 0.00099 0.01240 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.01064 -0.00427 -0.01231 0.02476 0.00407 69 6D+2 0.00808 -0.00410 0.00560 -0.00251 0.00548 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.01652 0.00000 -0.04713 0.00000 72 2S 0.00000 -0.03783 0.00000 0.10286 0.00000 73 3S 0.00000 -0.05670 0.00000 0.12571 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.24700 0.00000 0.28537 0.00000 -0.07483 76 4PZ 0.00000 -0.14002 0.00000 -0.00712 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.10770 0.00000 0.13544 0.00000 -0.02102 79 5PZ 0.00000 -0.08016 0.00000 0.00977 0.00000 80 6D 0 0.00000 0.01473 0.00000 0.00593 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01996 0.00000 -0.01818 0.00000 0.01556 83 6D+2 0.00000 0.00450 0.00000 0.00645 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.20034 0.00000 -0.08430 0.00000 86 2S 0.00000 -0.05212 0.00000 -0.03775 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00360 0.00000 0.00510 0.00000 -0.00519 89 3PZ 0.00000 -0.01736 0.00000 -0.00584 0.00000 90 8 H 1S -0.13031 -0.11909 0.02893 0.24925 0.19735 91 2S -0.02798 -0.02244 0.00918 0.08434 0.07048 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.01466 0.00904 -0.00412 -0.01635 -0.01267 94 3PZ -0.00547 -0.00496 -0.00294 0.00959 0.00366 95 9 H 1S 0.13031 -0.11909 -0.02893 0.24925 -0.19735 96 2S 0.02798 -0.02244 -0.00918 0.08434 -0.07048 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.01466 -0.00904 -0.00412 0.01635 -0.01267 99 3PZ 0.00547 -0.00496 0.00294 0.00959 -0.00366 100 10 H 1S 0.12063 -0.17421 -0.04177 -0.17261 0.19011 101 2S 0.02994 -0.04366 -0.00861 -0.05095 0.06247 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.01240 0.01347 0.00092 0.00954 -0.01171 104 3PZ -0.00552 0.00885 0.00610 0.00946 -0.00515 105 11 H 1S -0.12063 -0.17421 0.04177 -0.17261 -0.19011 106 2S -0.02994 -0.04366 0.00861 -0.05095 -0.06247 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY -0.01240 -0.01347 0.00092 -0.00954 -0.01171 109 3PZ 0.00552 0.00885 -0.00610 0.00946 0.00515 16 17 18 19 20 (A1)--O (B1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059 1 1 C 1S -0.00733 0.00000 0.00000 0.00352 0.00000 2 2S 0.02308 0.00000 0.00000 -0.01293 0.00000 3 3S 0.03373 0.00000 0.00000 0.07444 0.00000 4 4PX 0.00000 0.17409 0.00000 0.00000 0.32866 5 4PY 0.00000 0.00000 0.28255 0.00000 0.00000 6 4PZ 0.35940 0.00000 0.00000 -0.07788 0.00000 7 5PX 0.00000 0.09913 0.00000 0.00000 0.24058 8 5PY 0.00000 0.00000 0.11088 0.00000 0.00000 9 5PZ 0.14112 0.00000 0.00000 -0.03018 0.00000 10 6D 0 -0.02676 0.00000 0.00000 0.01590 0.00000 11 6D+1 0.00000 0.01477 0.00000 0.00000 0.01617 12 6D-1 0.00000 0.00000 0.02101 0.00000 0.00000 13 6D+2 -0.01694 0.00000 0.00000 0.00827 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.02064 0.00000 0.00134 -0.01790 0.00000 16 2S 0.04207 0.00000 0.00265 0.04055 0.00000 17 3S 0.05406 0.00000 -0.01777 0.06305 0.00000 18 4PX 0.00000 0.18627 0.00000 0.00000 0.19878 19 4PY -0.09524 0.00000 -0.23919 -0.00891 0.00000 20 4PZ -0.14746 0.00000 -0.05158 0.18385 0.00000 21 5PX 0.00000 0.10743 0.00000 0.00000 0.15711 22 5PY -0.02269 0.00000 -0.09707 0.04970 0.00000 23 5PZ -0.03530 0.00000 -0.02379 0.11607 0.00000 24 6D 0 -0.02336 0.00000 0.00572 0.01088 0.00000 25 6D+1 0.00000 0.00926 0.00000 0.00000 -0.01466 26 6D-1 0.00196 0.00000 0.02956 0.00280 0.00000 27 6D+2 -0.01337 0.00000 0.00294 0.00724 0.00000 28 6D-2 0.00000 -0.01171 0.00000 0.00000 -0.01980 29 3 C 1S -0.02064 0.00000 -0.00134 -0.01790 0.00000 30 2S 0.04207 0.00000 -0.00265 0.04055 0.00000 31 3S 0.05406 0.00000 0.01777 0.06305 0.00000 32 4PX 0.00000 0.18627 0.00000 0.00000 0.19878 33 4PY 0.09524 0.00000 -0.23919 0.00891 0.00000 34 4PZ -0.14746 0.00000 0.05158 0.18385 0.00000 35 5PX 0.00000 0.10743 0.00000 0.00000 0.15711 36 5PY 0.02269 0.00000 -0.09707 -0.04970 0.00000 37 5PZ -0.03530 0.00000 0.02379 0.11607 0.00000 38 6D 0 -0.02336 0.00000 -0.00572 0.01088 0.00000 39 6D+1 0.00000 0.00926 0.00000 0.00000 -0.01466 40 6D-1 -0.00196 0.00000 0.02956 -0.00280 0.00000 41 6D+2 -0.01337 0.00000 -0.00294 0.00724 0.00000 42 6D-2 0.00000 0.01171 0.00000 0.00000 0.01980 43 4 C 1S 0.02518 0.00000 -0.00280 0.01851 0.00000 44 2S -0.05815 0.00000 -0.00208 -0.04689 0.00000 45 3S -0.05488 0.00000 0.00957 -0.01925 0.00000 46 4PX 0.00000 0.22916 0.00000 0.00000 -0.11019 47 4PY 0.10197 0.00000 0.21406 0.06063 0.00000 48 4PZ 0.13643 0.00000 0.02794 -0.19257 0.00000 49 5PX 0.00000 0.13321 0.00000 0.00000 -0.09975 50 5PY 0.02338 0.00000 0.08955 -0.06279 0.00000 51 5PZ 0.07138 0.00000 0.00632 -0.02571 0.00000 52 6D 0 0.00673 0.00000 -0.00566 0.03035 0.00000 53 6D+1 0.00000 -0.00373 0.00000 0.00000 -0.02362 54 6D-1 0.00193 0.00000 0.03516 -0.01555 0.00000 55 6D+2 0.00633 0.00000 -0.00055 0.01950 0.00000 56 6D-2 0.00000 -0.02114 0.00000 0.00000 0.02238 57 5 C 1S 0.02518 0.00000 0.00280 0.01851 0.00000 58 2S -0.05815 0.00000 0.00208 -0.04689 0.00000 59 3S -0.05488 0.00000 -0.00957 -0.01925 0.00000 60 4PX 0.00000 0.22916 0.00000 0.00000 -0.11019 61 4PY -0.10197 0.00000 0.21406 -0.06063 0.00000 62 4PZ 0.13643 0.00000 -0.02794 -0.19257 0.00000 63 5PX 0.00000 0.13321 0.00000 0.00000 -0.09975 64 5PY -0.02338 0.00000 0.08955 0.06279 0.00000 65 5PZ 0.07138 0.00000 -0.00632 -0.02571 0.00000 66 6D 0 0.00673 0.00000 0.00566 0.03035 0.00000 67 6D+1 0.00000 -0.00373 0.00000 0.00000 -0.02362 68 6D-1 -0.00193 0.00000 0.03516 0.01555 0.00000 69 6D+2 0.00633 0.00000 0.00055 0.01950 0.00000 70 6D-2 0.00000 0.02114 0.00000 0.00000 -0.02238 71 6 N 1S -0.03105 0.00000 0.00000 -0.06124 0.00000 72 2S 0.07525 0.00000 0.00000 0.14697 0.00000 73 3S 0.09592 0.00000 0.00000 0.17567 0.00000 74 4PX 0.00000 0.28533 0.00000 0.00000 -0.31920 75 4PY 0.00000 0.00000 -0.21123 0.00000 0.00000 76 4PZ 0.23213 0.00000 0.00000 0.47398 0.00000 77 5PX 0.00000 0.19011 0.00000 0.00000 -0.25333 78 5PY 0.00000 0.00000 -0.09748 0.00000 0.00000 79 5PZ 0.15130 0.00000 0.00000 0.39855 0.00000 80 6D 0 -0.01657 0.00000 0.00000 -0.01193 0.00000 81 6D+1 0.00000 -0.02308 0.00000 0.00000 0.01900 82 6D-1 0.00000 0.00000 0.01855 0.00000 0.00000 83 6D+2 -0.00174 0.00000 0.00000 0.01285 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.31411 0.00000 0.00000 0.08731 0.00000 86 2S -0.12662 0.00000 0.00000 0.05939 0.00000 87 3PX 0.00000 0.00594 0.00000 0.00000 0.01215 88 3PY 0.00000 0.00000 0.00882 0.00000 0.00000 89 3PZ -0.01840 0.00000 0.00000 0.00304 0.00000 90 8 H 1S 0.01981 0.00000 -0.18823 -0.07944 0.00000 91 2S 0.01056 0.00000 -0.09231 -0.06391 0.00000 92 3PX 0.00000 0.00619 0.00000 0.00000 0.00733 93 3PY -0.00358 0.00000 0.00622 0.00416 0.00000 94 3PZ -0.00580 0.00000 -0.00859 0.00250 0.00000 95 9 H 1S 0.01981 0.00000 0.18823 -0.07944 0.00000 96 2S 0.01056 0.00000 0.09231 -0.06391 0.00000 97 3PX 0.00000 0.00619 0.00000 0.00000 0.00733 98 3PY 0.00358 0.00000 0.00622 -0.00416 0.00000 99 3PZ -0.00580 0.00000 0.00859 0.00250 0.00000 100 10 H 1S 0.09546 0.00000 0.19557 -0.11678 0.00000 101 2S 0.03831 0.00000 0.08991 -0.04344 0.00000 102 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338 103 3PY -0.00510 0.00000 -0.00706 0.00800 0.00000 104 3PZ -0.00424 0.00000 -0.00813 -0.00439 0.00000 105 11 H 1S 0.09546 0.00000 -0.19557 -0.11678 0.00000 106 2S 0.03831 0.00000 -0.08991 -0.04344 0.00000 107 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338 108 3PY 0.00510 0.00000 -0.00706 -0.00800 0.00000 109 3PZ -0.00424 0.00000 0.00813 -0.00439 0.00000 21 22 23 24 25 (A2)--O (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- -0.34533 0.11721 0.13162 0.18316 0.21462 1 1 C 1S 0.00000 0.00000 0.00000 0.04556 0.00000 2 2S 0.00000 0.00000 0.00000 -0.03696 0.00000 3 3S 0.00000 0.00000 0.00000 -0.94266 0.00000 4 4PX 0.00000 0.33369 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00246 6 4PZ 0.00000 0.00000 0.00000 0.14611 0.00000 7 5PX 0.00000 0.62039 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.21262 9 5PZ 0.00000 0.00000 0.00000 0.44940 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00089 0.00000 11 6D+1 0.00000 -0.01119 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234 13 6D+2 0.00000 0.00000 0.00000 0.01058 0.00000 14 6D-2 0.03181 0.00000 -0.03953 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.03659 0.03556 16 2S 0.00000 0.00000 0.00000 -0.03407 -0.02584 17 3S 0.00000 0.00000 0.00000 -0.63167 -0.99327 18 4PX 0.28636 -0.14768 -0.26477 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 -0.10201 -0.13141 20 4PZ 0.00000 0.00000 0.00000 0.06698 0.06344 21 5PX 0.23545 -0.30136 -0.49946 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 -0.39139 -0.57221 23 5PZ 0.00000 0.00000 0.00000 0.19507 0.38908 24 6D 0 0.00000 0.00000 0.00000 -0.00468 0.00235 25 6D+1 0.01899 -0.03068 0.02351 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.00412 0.00623 27 6D+2 0.00000 0.00000 0.00000 0.00266 0.01042 28 6D-2 -0.00312 -0.02110 0.00133 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.03659 -0.03556 30 2S 0.00000 0.00000 0.00000 -0.03407 0.02584 31 3S 0.00000 0.00000 0.00000 -0.63167 0.99327 32 4PX -0.28636 -0.14768 0.26477 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.10201 -0.13141 34 4PZ 0.00000 0.00000 0.00000 0.06698 -0.06344 35 5PX -0.23545 -0.30136 0.49946 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.39139 -0.57221 37 5PZ 0.00000 0.00000 0.00000 0.19507 -0.38908 38 6D 0 0.00000 0.00000 0.00000 -0.00468 -0.00235 39 6D+1 -0.01899 -0.03068 -0.02351 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00412 0.00623 41 6D+2 0.00000 0.00000 0.00000 0.00266 -0.01042 42 6D-2 -0.00312 0.02110 0.00133 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.02980 0.02079 44 2S 0.00000 0.00000 0.00000 -0.03086 -0.01310 45 3S 0.00000 0.00000 0.00000 -0.48846 -0.71765 46 4PX 0.27816 -0.17501 0.29192 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 -0.05628 -0.11465 48 4PZ 0.00000 0.00000 0.00000 -0.03423 -0.06642 49 5PX 0.21337 -0.23287 0.51332 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 -0.11036 -0.36522 51 5PZ 0.00000 0.00000 0.00000 -0.07958 -0.35063 52 6D 0 0.00000 0.00000 0.00000 -0.00407 -0.00145 53 6D+1 -0.01866 0.02694 0.02271 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00701 -0.00222 55 6D+2 0.00000 0.00000 0.00000 0.00519 0.00876 56 6D-2 -0.00255 -0.02505 -0.00374 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00000 0.02980 -0.02079 58 2S 0.00000 0.00000 0.00000 -0.03086 0.01310 59 3S 0.00000 0.00000 0.00000 -0.48846 0.71765 60 4PX -0.27816 -0.17501 -0.29192 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.05628 -0.11465 62 4PZ 0.00000 0.00000 0.00000 -0.03423 0.06642 63 5PX -0.21337 -0.23287 -0.51332 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.11036 -0.36522 65 5PZ 0.00000 0.00000 0.00000 -0.07958 0.35063 66 6D 0 0.00000 0.00000 0.00000 -0.00407 0.00145 67 6D+1 0.01866 0.02694 -0.02271 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00701 -0.00222 69 6D+2 0.00000 0.00000 0.00000 0.00519 -0.00876 70 6D-2 -0.00255 0.02505 -0.00374 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00525 0.00000 72 2S 0.00000 0.00000 0.00000 -0.01938 0.00000 73 3S 0.00000 0.00000 0.00000 0.03713 0.00000 74 4PX 0.00000 0.31035 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.01252 76 4PZ 0.00000 0.00000 0.00000 0.03870 0.00000 77 5PX 0.00000 0.43904 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.11017 79 5PZ 0.00000 0.00000 0.00000 0.07115 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00439 0.00000 81 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00583 83 6D+2 0.00000 0.00000 0.00000 0.00446 0.00000 84 6D-2 0.02195 0.00000 0.03030 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.03366 0.00000 86 2S 0.00000 0.00000 0.00000 1.17045 0.00000 87 3PX 0.00000 0.01750 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00188 89 3PZ 0.00000 0.00000 0.00000 0.01468 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.02680 0.00487 91 2S 0.00000 0.00000 0.00000 0.97324 1.31424 92 3PX 0.01072 -0.00688 -0.01450 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.00920 -0.01871 94 3PZ 0.00000 0.00000 0.00000 0.00585 0.00807 95 9 H 1S 0.00000 0.00000 0.00000 0.02680 -0.00487 96 2S 0.00000 0.00000 0.00000 0.97324 -1.31424 97 3PX -0.01072 -0.00688 0.01450 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00920 -0.01871 99 3PZ 0.00000 0.00000 0.00000 0.00585 -0.00807 100 10 H 1S 0.00000 0.00000 0.00000 0.01584 0.00544 101 2S 0.00000 0.00000 0.00000 0.53022 0.98725 102 3PX 0.00984 -0.01080 0.01498 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 -0.00513 -0.01400 104 3PZ 0.00000 0.00000 0.00000 -0.00291 -0.00728 105 11 H 1S 0.00000 0.00000 0.00000 0.01584 -0.00544 106 2S 0.00000 0.00000 0.00000 0.53022 -0.98725 107 3PX -0.00984 -0.01080 -0.01498 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00513 -0.01400 109 3PZ 0.00000 0.00000 0.00000 -0.00291 0.00728 26 27 28 29 30 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.22924 0.25352 0.26092 0.34171 0.38308 1 1 C 1S 0.04743 0.00000 -0.04651 0.00000 -0.06330 2 2S -0.05281 0.00000 0.12524 0.00000 0.06148 3 3S -1.16659 0.00000 -0.42944 0.00000 1.93293 4 4PX 0.00000 0.00000 0.00000 -0.22263 0.00000 5 4PY 0.00000 -0.03551 0.00000 0.00000 0.00000 6 4PZ 0.14115 0.00000 -0.06083 0.00000 0.15086 7 5PX 0.00000 0.00000 0.00000 -0.72208 0.00000 8 5PY 0.00000 -0.13056 0.00000 0.00000 0.00000 9 5PZ 0.98170 0.00000 -1.58196 0.00000 1.45880 10 6D 0 -0.01927 0.00000 0.00468 0.00000 0.00009 11 6D+1 0.00000 0.00000 0.00000 0.01531 0.00000 12 6D-1 0.00000 0.01385 0.00000 0.00000 0.00000 13 6D+2 -0.00313 0.00000 0.02076 0.00000 -0.03011 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00900 -0.04375 0.03831 0.00000 0.01893 16 2S 0.01608 0.06581 -0.10987 0.00000 0.04436 17 3S -0.02739 0.69373 0.30053 0.00000 -1.39731 18 4PX 0.00000 0.00000 0.00000 0.24100 0.00000 19 4PY -0.01190 0.05952 -0.06491 0.00000 0.03734 20 4PZ -0.02305 -0.02104 0.05162 0.00000 0.01882 21 5PX 0.00000 0.00000 0.00000 0.72853 0.00000 22 5PY -0.03984 0.81289 -1.35015 0.00000 0.82599 23 5PZ -0.30583 -0.23021 0.76824 0.00000 0.17894 24 6D 0 0.00209 -0.01092 0.01122 0.00000 -0.01491 25 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000 26 6D-1 -0.00143 -0.00860 0.01731 0.00000 0.01540 27 6D+2 0.00193 -0.00717 -0.01391 0.00000 0.00310 28 6D-2 0.00000 0.00000 0.00000 0.01502 0.00000 29 3 C 1S -0.00900 0.04375 0.03831 0.00000 0.01893 30 2S 0.01608 -0.06581 -0.10987 0.00000 0.04436 31 3S -0.02739 -0.69373 0.30053 0.00000 -1.39731 32 4PX 0.00000 0.00000 0.00000 0.24100 0.00000 33 4PY 0.01190 0.05952 0.06491 0.00000 -0.03734 34 4PZ -0.02305 0.02104 0.05162 0.00000 0.01882 35 5PX 0.00000 0.00000 0.00000 0.72853 0.00000 36 5PY 0.03984 0.81289 1.35015 0.00000 -0.82599 37 5PZ -0.30583 0.23021 0.76824 0.00000 0.17894 38 6D 0 0.00209 0.01092 0.01122 0.00000 -0.01491 39 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000 40 6D-1 0.00143 -0.00860 -0.01731 0.00000 -0.01540 41 6D+2 0.00193 0.00717 -0.01391 0.00000 0.00310 42 6D-2 0.00000 0.00000 0.00000 -0.01502 0.00000 43 4 C 1S -0.04720 0.04671 -0.02960 0.00000 0.03991 44 2S 0.04506 -0.07816 0.05587 0.00000 -0.02968 45 3S 1.02737 -0.70703 -0.25924 0.00000 -0.71033 46 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000 47 4PY 0.08702 -0.10430 0.06532 0.00000 0.08526 48 4PZ 0.09046 -0.02797 0.02509 0.00000 -0.00233 49 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000 50 5PY 0.53302 -0.98598 0.77524 0.00000 0.84928 51 5PZ 0.30571 -0.32486 0.49202 0.00000 -0.69118 52 6D 0 0.00651 0.01127 -0.01116 0.00000 0.00828 53 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000 54 6D-1 0.01369 -0.01498 0.00933 0.00000 -0.00237 55 6D+2 -0.00416 0.00426 0.00827 0.00000 -0.00241 56 6D-2 0.00000 0.00000 0.00000 -0.01863 0.00000 57 5 C 1S -0.04720 -0.04671 -0.02960 0.00000 0.03991 58 2S 0.04506 0.07816 0.05587 0.00000 -0.02968 59 3S 1.02737 0.70703 -0.25924 0.00000 -0.71033 60 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000 61 4PY -0.08702 -0.10430 -0.06532 0.00000 -0.08526 62 4PZ 0.09046 0.02797 0.02509 0.00000 -0.00233 63 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000 64 5PY -0.53302 -0.98598 -0.77524 0.00000 -0.84928 65 5PZ 0.30571 0.32486 0.49202 0.00000 -0.69118 66 6D 0 0.00651 -0.01127 -0.01116 0.00000 0.00828 67 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000 68 6D-1 -0.01369 -0.01498 -0.00933 0.00000 0.00237 69 6D+2 -0.00416 -0.00426 0.00827 0.00000 -0.00241 70 6D-2 0.00000 0.00000 0.00000 0.01863 0.00000 71 6 N 1S 0.00949 0.00000 -0.01203 0.00000 -0.11480 72 2S -0.03035 0.00000 -0.05269 0.00000 0.09968 73 3S 0.02868 0.00000 0.68887 0.00000 2.24451 74 4PX 0.00000 0.00000 0.00000 0.28289 0.00000 75 4PY 0.00000 0.04436 0.00000 0.00000 0.00000 76 4PZ 0.03211 0.00000 0.04332 0.00000 -0.09490 77 5PX 0.00000 0.00000 0.00000 0.56952 0.00000 78 5PY 0.00000 -0.02835 0.00000 0.00000 0.00000 79 5PZ -0.07495 0.00000 -0.24537 0.00000 -0.58017 80 6D 0 -0.00822 0.00000 -0.00324 0.00000 0.00372 81 6D+1 0.00000 0.00000 0.00000 -0.00145 0.00000 82 6D-1 0.00000 0.00826 0.00000 0.00000 0.00000 83 6D+2 -0.00856 0.00000 -0.01127 0.00000 -0.02288 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00750 0.00000 -0.03332 0.00000 -0.00818 86 2S 1.65138 0.00000 -1.65093 0.00000 0.92177 87 3PX 0.00000 0.00000 0.00000 -0.01933 0.00000 88 3PY 0.00000 -0.00915 0.00000 0.00000 0.00000 89 3PZ 0.02455 0.00000 -0.00561 0.00000 0.00039 90 8 H 1S -0.00164 -0.00023 0.02691 0.00000 -0.05017 91 2S -0.13071 -1.24011 1.68567 0.00000 -0.30017 92 3PX 0.00000 0.00000 0.00000 0.02204 0.00000 93 3PY -0.00128 0.01436 -0.00666 0.00000 0.00068 94 3PZ -0.00192 -0.00499 0.00650 0.00000 0.02107 95 9 H 1S -0.00164 0.00023 0.02691 0.00000 -0.05017 96 2S -0.13071 1.24011 1.68567 0.00000 -0.30017 97 3PX 0.00000 0.00000 0.00000 0.02204 0.00000 98 3PY 0.00128 0.01436 0.00666 0.00000 -0.00068 99 3PZ -0.00192 0.00499 0.00650 0.00000 0.02107 100 10 H 1S -0.00586 0.01008 -0.02849 0.00000 0.01784 101 2S -1.27169 1.53259 -1.02023 0.00000 -0.07197 102 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000 103 3PY 0.01301 -0.01553 0.00421 0.00000 0.00724 104 3PZ 0.01427 -0.01016 -0.00291 0.00000 -0.01279 105 11 H 1S -0.00586 -0.01008 -0.02849 0.00000 0.01784 106 2S -1.27169 -1.53259 -1.02023 0.00000 -0.07197 107 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000 108 3PY -0.01301 -0.01553 -0.00421 0.00000 -0.00724 109 3PZ 0.01427 0.01016 -0.00291 0.00000 -0.01279 31 32 33 34 35 (B2)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 0.43561 0.46716 0.47308 0.55242 0.57645 1 1 C 1S 0.00000 -0.06346 0.00000 0.00000 -0.07803 2 2S 0.00000 0.02242 0.00000 0.00000 -0.11479 3 3S 0.00000 3.46490 0.00000 0.00000 4.22088 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.08992 0.00000 -0.24860 -0.01687 0.00000 6 4PZ 0.00000 0.12225 0.00000 0.00000 -0.02735 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -2.05135 0.00000 -0.84579 3.50370 0.00000 9 5PZ 0.00000 1.18989 0.00000 0.00000 2.66859 10 6D 0 0.00000 0.06839 0.00000 0.00000 -0.10442 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02229 0.00000 -0.01428 -0.00415 0.00000 13 6D+2 0.00000 -0.00844 0.00000 0.00000 -0.02507 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.07414 0.01277 0.02215 -0.00026 0.08272 16 2S 0.05183 -0.03005 -0.02236 -0.03835 -0.16629 17 3S 3.01947 -0.01766 -0.21050 -0.16984 -3.72460 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.16930 0.06617 0.02202 0.13428 0.04317 20 4PZ 0.01686 0.09003 0.00488 0.19747 -0.15355 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -1.21696 1.49641 0.01419 1.38555 2.45510 23 5PZ 0.65999 1.59422 -1.59205 2.61925 -1.09228 24 6D 0 0.00318 -0.02944 -0.00604 0.02555 -0.01751 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00807 -0.03600 -0.04828 0.01091 0.03779 27 6D+2 -0.02842 -0.02137 0.00208 0.03821 0.10556 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.07414 0.01277 -0.02215 0.00026 0.08272 30 2S -0.05183 -0.03005 0.02236 0.03835 -0.16629 31 3S -3.01947 -0.01766 0.21050 0.16984 -3.72460 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.16930 -0.06617 0.02202 0.13428 -0.04317 34 4PZ -0.01686 0.09003 -0.00488 -0.19747 -0.15355 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -1.21696 -1.49641 0.01419 1.38555 -2.45510 37 5PZ -0.65999 1.59422 1.59205 -2.61925 -1.09228 38 6D 0 -0.00318 -0.02944 0.00604 -0.02555 -0.01751 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00807 0.03600 -0.04828 0.01091 -0.03779 41 6D+2 0.02842 -0.02137 -0.00208 -0.03821 0.10556 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.03825 0.01286 -0.06637 0.02093 -0.05930 44 2S -0.02426 -0.04920 0.06225 -0.10957 -0.20130 45 3S -0.95707 -0.75617 2.56165 -0.72237 2.89535 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.01980 -0.03267 -0.09433 0.15728 0.08068 48 4PZ 0.09923 0.20121 -0.11610 -0.07392 -0.01780 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.23069 -0.78197 -1.23110 -1.50916 -1.33762 51 5PZ 1.67826 1.30626 -0.13790 2.64332 -1.28140 52 6D 0 -0.00858 -0.01305 0.01615 0.01275 -0.04807 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.02156 0.00083 0.01813 -0.08406 -0.08686 55 6D+2 -0.00067 -0.00287 -0.02041 -0.00651 0.03225 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S -0.03825 0.01286 0.06637 -0.02093 -0.05930 58 2S 0.02426 -0.04920 -0.06225 0.10957 -0.20130 59 3S 0.95707 -0.75617 -2.56165 0.72237 2.89535 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.01980 0.03267 -0.09433 0.15728 -0.08068 62 4PZ -0.09923 0.20121 0.11610 0.07392 -0.01780 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.23069 0.78197 -1.23110 -1.50916 1.33762 65 5PZ -1.67826 1.30626 0.13790 -2.64332 -1.28140 66 6D 0 0.00858 -0.01305 -0.01615 -0.01275 -0.04807 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.02156 -0.00083 0.01813 -0.08406 0.08686 69 6D+2 0.00067 -0.00287 0.02041 0.00651 0.03225 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.06343 0.00000 0.00000 0.05974 72 2S 0.00000 -0.04063 0.00000 0.00000 0.01530 73 3S 0.00000 -1.61743 0.00000 0.00000 -2.06125 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.07081 0.00000 -0.26076 -0.04307 0.00000 76 4PZ 0.00000 -0.04584 0.00000 0.00000 -0.01515 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.45541 0.00000 -1.29658 -1.42853 0.00000 79 5PZ 0.00000 0.06908 0.00000 0.00000 0.99749 80 6D 0 0.00000 -0.01020 0.00000 0.00000 -0.01986 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.02434 0.00000 0.01402 0.09544 0.00000 83 6D+2 0.00000 -0.00007 0.00000 0.00000 0.06520 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.23625 0.00000 0.00000 -0.29647 86 2S 0.00000 0.40830 0.00000 0.00000 1.13310 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.02821 0.00000 0.01704 0.00280 0.00000 89 3PZ 0.00000 -0.03973 0.00000 0.00000 0.05412 90 8 H 1S 0.09295 0.16394 0.11286 -0.13200 -0.16843 91 2S 0.75883 -0.34722 -0.42477 0.15094 -0.89185 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.01534 0.02706 0.00521 -0.03396 -0.03435 94 3PZ -0.00182 0.00052 -0.03249 -0.01718 0.01536 95 9 H 1S -0.09295 0.16394 -0.11286 0.13200 -0.16843 96 2S -0.75883 -0.34722 0.42477 -0.15094 -0.89185 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.01534 -0.02706 0.00521 -0.03396 0.03435 99 3PZ 0.00182 0.00052 0.03249 0.01718 0.01536 100 10 H 1S 0.06716 -0.03297 0.09085 -0.17325 -0.24629 101 2S -0.70429 -0.23808 0.36482 -0.16457 0.58690 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00556 -0.00267 0.01094 -0.01407 -0.02198 104 3PZ 0.01187 0.00171 0.01765 -0.02371 -0.04435 105 11 H 1S -0.06716 -0.03297 -0.09085 0.17325 -0.24629 106 2S 0.70429 -0.23808 -0.36482 0.16457 0.58690 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00556 0.00267 0.01094 -0.01407 0.02198 109 3PZ -0.01187 0.00171 -0.01765 0.02371 -0.04435 36 37 38 39 40 (A1)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 0.63740 0.66677 0.68756 0.71819 0.72450 1 1 C 1S 0.01794 0.00000 0.00000 0.00000 0.00158 2 2S -0.02929 0.00000 0.00000 0.00000 0.59587 3 3S -1.65375 0.00000 0.00000 0.00000 0.15865 4 4PX 0.00000 0.46377 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.33560 0.00000 0.00000 6 4PZ -0.03124 0.00000 0.00000 0.00000 0.27594 7 5PX 0.00000 -0.35295 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.87648 0.00000 0.00000 9 5PZ -1.51953 0.00000 0.00000 0.00000 0.02069 10 6D 0 -0.13799 0.00000 0.00000 0.00000 0.03290 11 6D+1 0.00000 0.06105 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00129 0.00000 0.00000 13 6D+2 0.02992 0.00000 0.00000 0.00000 -0.13716 14 6D-2 0.00000 0.00000 0.00000 -0.09034 0.00000 15 2 C 1S -0.07697 0.00000 0.04130 0.00000 0.03277 16 2S 0.03341 0.00000 -0.19650 0.00000 0.36880 17 3S 2.79136 0.00000 -0.15295 0.00000 -0.49632 18 4PX 0.00000 0.41129 0.00000 -0.48596 0.00000 19 4PY 0.05797 0.00000 -0.08001 0.00000 -0.24262 20 4PZ 0.08329 0.00000 -0.33954 0.00000 -0.07459 21 5PX 0.00000 -0.28838 0.00000 0.52501 0.00000 22 5PY -1.17816 0.00000 1.11934 0.00000 0.62784 23 5PZ 1.46145 0.00000 1.24788 0.00000 0.03309 24 6D 0 0.02081 0.00000 0.03988 0.00000 0.09970 25 6D+1 0.00000 0.03195 0.00000 -0.07592 0.00000 26 6D-1 0.09556 0.00000 0.01735 0.00000 0.00898 27 6D+2 0.09094 0.00000 -0.01311 0.00000 -0.09617 28 6D-2 0.00000 -0.05747 0.00000 0.05201 0.00000 29 3 C 1S -0.07697 0.00000 -0.04130 0.00000 0.03277 30 2S 0.03341 0.00000 0.19650 0.00000 0.36880 31 3S 2.79136 0.00000 0.15295 0.00000 -0.49632 32 4PX 0.00000 0.41129 0.00000 0.48596 0.00000 33 4PY -0.05797 0.00000 -0.08001 0.00000 0.24262 34 4PZ 0.08329 0.00000 0.33954 0.00000 -0.07459 35 5PX 0.00000 -0.28838 0.00000 -0.52501 0.00000 36 5PY 1.17816 0.00000 1.11934 0.00000 -0.62784 37 5PZ 1.46145 0.00000 -1.24788 0.00000 0.03309 38 6D 0 0.02081 0.00000 -0.03988 0.00000 0.09970 39 6D+1 0.00000 0.03195 0.00000 0.07592 0.00000 40 6D-1 -0.09556 0.00000 0.01735 0.00000 -0.00898 41 6D+2 0.09094 0.00000 0.01311 0.00000 -0.09617 42 6D-2 0.00000 0.05747 0.00000 0.05201 0.00000 43 4 C 1S 0.02456 0.00000 -0.07130 0.00000 -0.03827 44 2S 0.12669 0.00000 -0.03033 0.00000 0.35039 45 3S -2.25240 0.00000 0.64953 0.00000 -0.07441 46 4PX 0.00000 0.44426 0.00000 -0.46081 0.00000 47 4PY -0.11106 0.00000 -0.06943 0.00000 0.00785 48 4PZ 0.16258 0.00000 0.10351 0.00000 -0.21921 49 5PX 0.00000 -0.39781 0.00000 0.47755 0.00000 50 5PY 0.56418 0.00000 -1.24610 0.00000 -0.33747 51 5PZ 1.59899 0.00000 0.78488 0.00000 0.27852 52 6D 0 0.01698 0.00000 -0.12011 0.00000 -0.00959 53 6D+1 0.00000 -0.04614 0.00000 0.07705 0.00000 54 6D-1 -0.09287 0.00000 -0.01421 0.00000 -0.05764 55 6D+2 0.08512 0.00000 0.07973 0.00000 0.02986 56 6D-2 0.00000 0.00029 0.00000 0.05288 0.00000 57 5 C 1S 0.02456 0.00000 0.07130 0.00000 -0.03827 58 2S 0.12669 0.00000 0.03033 0.00000 0.35039 59 3S -2.25240 0.00000 -0.64953 0.00000 -0.07441 60 4PX 0.00000 0.44426 0.00000 0.46081 0.00000 61 4PY 0.11106 0.00000 -0.06943 0.00000 -0.00785 62 4PZ 0.16258 0.00000 -0.10351 0.00000 -0.21921 63 5PX 0.00000 -0.39781 0.00000 -0.47755 0.00000 64 5PY -0.56418 0.00000 -1.24610 0.00000 0.33747 65 5PZ 1.59899 0.00000 -0.78488 0.00000 0.27852 66 6D 0 0.01698 0.00000 0.12011 0.00000 -0.00959 67 6D+1 0.00000 -0.04614 0.00000 -0.07705 0.00000 68 6D-1 0.09287 0.00000 -0.01421 0.00000 0.05764 69 6D+2 0.08512 0.00000 -0.07973 0.00000 0.02986 70 6D-2 0.00000 -0.00029 0.00000 0.05288 0.00000 71 6 N 1S 0.01037 0.00000 0.00000 0.00000 0.01821 72 2S -0.02468 0.00000 0.00000 0.00000 -0.02837 73 3S 0.26399 0.00000 0.00000 0.00000 -0.52655 74 4PX 0.00000 0.03980 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.28546 0.00000 0.00000 76 4PZ -0.17505 0.00000 0.00000 0.00000 -0.08793 77 5PX 0.00000 0.13358 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -1.21993 0.00000 0.00000 79 5PZ -0.54690 0.00000 0.00000 0.00000 0.00791 80 6D 0 -0.01938 0.00000 0.00000 0.00000 -0.00990 81 6D+1 0.00000 -0.02432 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.01548 0.00000 0.00000 83 6D+2 -0.03704 0.00000 0.00000 0.00000 -0.00196 84 6D-2 0.00000 0.00000 0.00000 -0.03706 0.00000 85 7 H 1S -0.27259 0.00000 0.00000 0.00000 0.03283 86 2S -0.25584 0.00000 0.00000 0.00000 0.19183 87 3PX 0.00000 0.01493 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.02675 0.00000 0.00000 89 3PZ 0.06202 0.00000 0.00000 0.00000 -0.02579 90 8 H 1S -0.39787 0.00000 0.09515 0.00000 0.08111 91 2S 0.97706 0.00000 -0.23796 0.00000 -0.17919 92 3PX 0.00000 0.00897 0.00000 0.00269 0.00000 93 3PY -0.06837 0.00000 0.01940 0.00000 0.02841 94 3PZ 0.05005 0.00000 -0.00773 0.00000 -0.03903 95 9 H 1S -0.39787 0.00000 -0.09515 0.00000 0.08111 96 2S 0.97706 0.00000 0.23796 0.00000 -0.17919 97 3PX 0.00000 0.00897 0.00000 -0.00269 0.00000 98 3PY 0.06837 0.00000 0.01940 0.00000 -0.02841 99 3PZ 0.05005 0.00000 0.00773 0.00000 -0.03903 100 10 H 1S -0.26989 0.00000 -0.31184 0.00000 -0.27197 101 2S -0.18295 0.00000 0.27022 0.00000 0.34687 102 3PX 0.00000 0.02291 0.00000 0.00391 0.00000 103 3PY -0.06645 0.00000 -0.03833 0.00000 -0.03918 104 3PZ -0.01096 0.00000 -0.05135 0.00000 -0.03987 105 11 H 1S -0.26989 0.00000 0.31184 0.00000 -0.27197 106 2S -0.18295 0.00000 -0.27022 0.00000 0.34687 107 3PX 0.00000 0.02291 0.00000 -0.00391 0.00000 108 3PY 0.06645 0.00000 -0.03833 0.00000 0.03918 109 3PZ -0.01096 0.00000 0.05135 0.00000 -0.03987 41 42 43 44 45 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.72704 0.73077 0.73368 0.78997 0.80621 1 1 C 1S 0.00000 -0.10492 0.00000 0.03045 0.00000 2 2S 0.00000 0.15269 0.00000 0.05213 0.00000 3 3S 0.00000 0.69192 0.00000 -0.40254 0.00000 4 4PX 0.00000 0.00000 -0.59976 0.00000 0.00000 5 4PY 0.52007 0.00000 0.00000 0.00000 -0.15727 6 4PZ 0.00000 -0.05902 0.00000 0.05221 0.00000 7 5PX 0.00000 0.00000 0.71918 0.00000 0.00000 8 5PY 0.66609 0.00000 0.00000 0.00000 3.67427 9 5PZ 0.00000 0.98774 0.00000 -0.93533 0.00000 10 6D 0 0.00000 -0.10484 0.00000 -0.01063 0.00000 11 6D+1 0.00000 0.00000 -0.09726 0.00000 0.00000 12 6D-1 -0.03789 0.00000 0.00000 0.00000 0.11868 13 6D+2 0.00000 0.16842 0.00000 -0.05423 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.06803 0.04174 0.00000 -0.02621 -0.00365 16 2S 0.17405 -0.06129 0.00000 0.07729 -0.09714 17 3S -0.49857 -0.23064 0.00000 1.55063 -0.94811 18 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000 19 4PY -0.10433 0.21762 0.00000 0.00621 -0.10323 20 4PZ 0.17771 0.37609 0.00000 -0.18468 0.09501 21 5PX 0.00000 0.00000 0.21702 0.00000 0.00000 22 5PY 0.88998 0.33123 0.00000 -0.37492 1.69442 23 5PZ 0.44981 -0.29615 0.00000 1.38068 2.20188 24 6D 0 0.07913 0.02981 0.00000 0.08276 -0.07807 25 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000 26 6D-1 -0.02585 0.04805 0.00000 0.08007 -0.14569 27 6D+2 -0.16290 -0.06643 0.00000 0.03883 0.03107 28 6D-2 0.00000 0.00000 0.08218 0.00000 0.00000 29 3 C 1S -0.06803 0.04174 0.00000 -0.02621 0.00365 30 2S -0.17405 -0.06129 0.00000 0.07729 0.09714 31 3S 0.49857 -0.23064 0.00000 1.55063 0.94811 32 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000 33 4PY -0.10433 -0.21762 0.00000 -0.00621 -0.10323 34 4PZ -0.17771 0.37609 0.00000 -0.18468 -0.09501 35 5PX 0.00000 0.00000 0.21702 0.00000 0.00000 36 5PY 0.88998 -0.33123 0.00000 0.37492 1.69442 37 5PZ -0.44981 -0.29615 0.00000 1.38068 -2.20188 38 6D 0 -0.07913 0.02981 0.00000 0.08276 0.07807 39 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000 40 6D-1 -0.02585 -0.04805 0.00000 -0.08007 -0.14569 41 6D+2 0.16290 -0.06643 0.00000 0.03883 -0.03107 42 6D-2 0.00000 0.00000 -0.08218 0.00000 0.00000 43 4 C 1S 0.01375 0.02233 0.00000 0.04483 0.02753 44 2S 0.26502 0.16049 0.00000 -0.37594 -0.13150 45 3S -0.58925 -0.02966 0.00000 -0.65756 -0.60588 46 4PX 0.00000 0.00000 0.51643 0.00000 0.00000 47 4PY -0.03455 0.01823 0.00000 0.26340 -0.43543 48 4PZ -0.27217 -0.23874 0.00000 -0.27636 0.18559 49 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000 50 5PY -0.08810 -0.17362 0.00000 -0.36611 0.01864 51 5PZ 0.59253 0.59783 0.00000 1.50516 1.22136 52 6D 0 0.00392 0.01131 0.00000 -0.18215 -0.00438 53 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000 54 6D-1 0.04318 -0.02326 0.00000 -0.00993 0.15935 55 6D+2 -0.07558 -0.09284 0.00000 -0.17579 -0.03584 56 6D-2 0.00000 0.00000 -0.02351 0.00000 0.00000 57 5 C 1S -0.01375 0.02233 0.00000 0.04483 -0.02753 58 2S -0.26502 0.16049 0.00000 -0.37594 0.13150 59 3S 0.58925 -0.02966 0.00000 -0.65756 0.60588 60 4PX 0.00000 0.00000 0.51643 0.00000 0.00000 61 4PY -0.03455 -0.01823 0.00000 -0.26340 -0.43543 62 4PZ 0.27217 -0.23874 0.00000 -0.27636 -0.18559 63 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000 64 5PY -0.08810 0.17362 0.00000 0.36611 0.01864 65 5PZ -0.59253 0.59783 0.00000 1.50516 -1.22136 66 6D 0 -0.00392 0.01131 0.00000 -0.18215 0.00438 67 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000 68 6D-1 0.04318 0.02326 0.00000 0.00993 0.15935 69 6D+2 0.07558 -0.09284 0.00000 -0.17579 0.03584 70 6D-2 0.00000 0.00000 0.02351 0.00000 0.00000 71 6 N 1S 0.00000 -0.00592 0.00000 -0.02629 0.00000 72 2S 0.00000 0.09022 0.00000 0.15476 0.00000 73 3S 0.00000 -0.54048 0.00000 -1.08445 0.00000 74 4PX 0.00000 0.00000 0.05815 0.00000 0.00000 75 4PY 0.06333 0.00000 0.00000 0.00000 -0.15990 76 4PZ 0.00000 -0.16073 0.00000 -0.38384 0.00000 77 5PX 0.00000 0.00000 0.16127 0.00000 0.00000 78 5PY 0.00435 0.00000 0.00000 0.00000 -0.62300 79 5PZ 0.00000 -0.01365 0.00000 0.14952 0.00000 80 6D 0 0.00000 0.02642 0.00000 0.03486 0.00000 81 6D+1 0.00000 0.00000 -0.04583 0.00000 0.00000 82 6D-1 0.00032 0.00000 0.00000 0.00000 -0.07002 83 6D+2 0.00000 0.03014 0.00000 0.13546 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.50381 0.00000 0.05525 0.00000 86 2S 0.00000 0.82554 0.00000 -0.31625 0.00000 87 3PX 0.00000 0.00000 0.00993 0.00000 0.00000 88 3PY 0.04514 0.00000 0.00000 0.00000 0.01160 89 3PZ 0.00000 0.13548 0.00000 -0.02429 0.00000 90 8 H 1S 0.39291 0.14518 0.00000 -0.16247 0.03047 91 2S -0.49078 -0.26051 0.00000 0.71231 -0.51195 92 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 93 3PY 0.10680 0.03960 0.00000 -0.06842 0.05503 94 3PZ -0.03380 0.00016 0.00000 0.01732 0.00076 95 9 H 1S -0.39291 0.14518 0.00000 -0.16247 -0.03047 96 2S 0.49078 -0.26051 0.00000 0.71231 0.51195 97 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 98 3PY 0.10680 -0.03960 0.00000 0.06842 0.05503 99 3PZ 0.03380 0.00016 0.00000 0.01732 -0.00076 100 10 H 1S 0.13569 0.12183 0.00000 0.20170 0.27584 101 2S -0.18690 -0.12337 0.00000 -0.67587 -0.90221 102 3PX 0.00000 0.00000 0.01549 0.00000 0.00000 103 3PY 0.04425 0.02547 0.00000 0.08404 0.10161 104 3PZ 0.01425 0.03541 0.00000 0.00832 0.08122 105 11 H 1S -0.13569 0.12183 0.00000 0.20170 -0.27584 106 2S 0.18690 -0.12337 0.00000 -0.67587 0.90221 107 3PX 0.00000 0.00000 0.01549 0.00000 0.00000 108 3PY 0.04425 -0.02547 0.00000 -0.08404 0.10161 109 3PZ -0.01425 0.03541 0.00000 0.00832 -0.08122 46 47 48 49 50 (A2)--V (A1)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 0.81367 0.84853 0.85077 0.87826 0.94507 1 1 C 1S 0.00000 -0.02033 0.00000 0.00000 0.00000 2 2S 0.00000 0.12512 0.00000 0.00000 0.00000 3 3S 0.00000 1.96675 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.66773 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.18517 -0.29451 6 4PZ 0.00000 -0.58891 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 1.46842 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.81107 -0.22477 9 5PZ 0.00000 2.52485 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.17102 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.06074 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.18121 0.09136 13 6D+2 0.00000 -0.18827 0.00000 0.00000 0.00000 14 6D-2 0.09493 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00409 0.00000 0.01200 0.00519 16 2S 0.00000 0.12799 0.00000 -0.07829 -0.29014 17 3S 0.00000 -0.90271 0.00000 -1.36143 1.17590 18 4PX 0.50294 0.00000 0.55693 0.00000 0.00000 19 4PY 0.00000 -0.13386 0.00000 -0.44883 -0.26427 20 4PZ 0.00000 -0.17951 0.00000 0.21897 -0.21016 21 5PX -0.90468 0.00000 -1.22652 0.00000 0.00000 22 5PY 0.00000 1.12734 0.00000 1.85692 0.12824 23 5PZ 0.00000 0.87471 0.00000 -1.07643 -0.12518 24 6D 0 0.00000 0.12349 0.00000 -0.12905 0.08264 25 6D+1 -0.04636 0.00000 0.02702 0.00000 0.00000 26 6D-1 0.00000 -0.07807 0.00000 -0.10344 -0.11477 27 6D+2 0.00000 0.09809 0.00000 -0.01493 0.02293 28 6D-2 -0.02035 0.00000 0.03759 0.00000 0.00000 29 3 C 1S 0.00000 -0.00409 0.00000 -0.01200 -0.00519 30 2S 0.00000 0.12799 0.00000 0.07829 0.29014 31 3S 0.00000 -0.90271 0.00000 1.36143 -1.17590 32 4PX -0.50294 0.00000 0.55693 0.00000 0.00000 33 4PY 0.00000 0.13386 0.00000 -0.44883 -0.26427 34 4PZ 0.00000 -0.17951 0.00000 -0.21897 0.21016 35 5PX 0.90468 0.00000 -1.22652 0.00000 0.00000 36 5PY 0.00000 -1.12734 0.00000 1.85692 0.12824 37 5PZ 0.00000 0.87471 0.00000 1.07643 0.12518 38 6D 0 0.00000 0.12349 0.00000 0.12905 -0.08264 39 6D+1 0.04636 0.00000 0.02702 0.00000 0.00000 40 6D-1 0.00000 0.07807 0.00000 -0.10344 -0.11477 41 6D+2 0.00000 0.09809 0.00000 0.01493 -0.02293 42 6D-2 -0.02035 0.00000 -0.03759 0.00000 0.00000 43 4 C 1S 0.00000 -0.00271 0.00000 -0.01232 0.00404 44 2S 0.00000 0.05981 0.00000 -0.08671 -0.41020 45 3S 0.00000 -0.45315 0.00000 1.01557 0.40759 46 4PX -0.53985 0.00000 -0.20468 0.00000 0.00000 47 4PY 0.00000 -0.32487 0.00000 0.34450 -0.04026 48 4PZ 0.00000 -0.11210 0.00000 0.22883 -0.49158 49 5PX 0.94003 0.00000 0.53097 0.00000 0.00000 50 5PY 0.00000 0.43791 0.00000 -1.22009 1.26042 51 5PZ 0.00000 0.69857 0.00000 -1.39511 0.88061 52 6D 0 0.00000 -0.03619 0.00000 0.10608 -0.11306 53 6D+1 -0.04781 0.00000 -0.07943 0.00000 0.00000 54 6D-1 0.00000 0.17257 0.00000 -0.01920 0.02171 55 6D+2 0.00000 -0.01530 0.00000 0.03880 -0.02258 56 6D-2 0.03823 0.00000 0.00083 0.00000 0.00000 57 5 C 1S 0.00000 -0.00271 0.00000 0.01232 -0.00404 58 2S 0.00000 0.05981 0.00000 0.08671 0.41020 59 3S 0.00000 -0.45315 0.00000 -1.01557 -0.40759 60 4PX 0.53985 0.00000 -0.20468 0.00000 0.00000 61 4PY 0.00000 0.32487 0.00000 0.34450 -0.04026 62 4PZ 0.00000 -0.11210 0.00000 -0.22883 0.49158 63 5PX -0.94003 0.00000 0.53097 0.00000 0.00000 64 5PY 0.00000 -0.43791 0.00000 -1.22009 1.26042 65 5PZ 0.00000 0.69857 0.00000 1.39511 -0.88061 66 6D 0 0.00000 -0.03619 0.00000 -0.10608 0.11306 67 6D+1 0.04781 0.00000 -0.07943 0.00000 0.00000 68 6D-1 0.00000 -0.17257 0.00000 -0.01920 0.02171 69 6D+2 0.00000 -0.01530 0.00000 -0.03880 0.02258 70 6D-2 0.03823 0.00000 -0.00083 0.00000 0.00000 71 6 N 1S 0.00000 0.02202 0.00000 0.00000 0.00000 72 2S 0.00000 -0.17065 0.00000 0.00000 0.00000 73 3S 0.00000 0.40419 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 -0.12620 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.02293 0.19783 76 4PZ 0.00000 0.17230 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 -0.03393 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.20870 0.35999 79 5PZ 0.00000 -0.20921 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.03223 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.02496 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.04771 0.05324 83 6D+2 0.00000 -0.05582 0.00000 0.00000 0.00000 84 6D-2 -0.04370 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.14874 0.00000 0.00000 0.00000 86 2S 0.00000 1.78908 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00224 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00438 -0.04823 89 3PZ 0.00000 0.17893 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.01421 0.00000 0.12838 -0.05598 91 2S 0.00000 -0.10218 0.00000 -1.43663 -0.39343 92 3PX -0.00248 0.00000 -0.00770 0.00000 0.00000 93 3PY 0.00000 -0.00743 0.00000 0.12559 0.03458 94 3PZ 0.00000 0.02131 0.00000 -0.08058 -0.08564 95 9 H 1S 0.00000 -0.01421 0.00000 -0.12838 0.05598 96 2S 0.00000 -0.10218 0.00000 1.43663 0.39343 97 3PX 0.00248 0.00000 -0.00770 0.00000 0.00000 98 3PY 0.00000 0.00743 0.00000 0.12559 0.03458 99 3PZ 0.00000 0.02131 0.00000 0.08058 0.08564 100 10 H 1S 0.00000 0.13932 0.00000 -0.12445 -0.21550 101 2S 0.00000 -0.72397 0.00000 1.04064 -1.06451 102 3PX 0.00469 0.00000 -0.01122 0.00000 0.00000 103 3PY 0.00000 0.08708 0.00000 -0.08389 0.11799 104 3PZ 0.00000 0.06162 0.00000 -0.06244 -0.01030 105 11 H 1S 0.00000 0.13932 0.00000 0.12445 0.21550 106 2S 0.00000 -0.72397 0.00000 -1.04064 1.06451 107 3PX -0.00469 0.00000 -0.01122 0.00000 0.00000 108 3PY 0.00000 -0.08708 0.00000 -0.08389 0.11799 109 3PZ 0.00000 0.06162 0.00000 0.06244 0.01030 51 52 53 54 55 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.96946 0.99233 1.05752 1.08512 1.08741 1 1 C 1S 0.01347 0.02343 0.00000 -0.00708 0.00000 2 2S -0.26881 0.45413 0.00000 -0.62061 0.00000 3 3S 2.57304 -0.66424 0.00000 2.50685 0.00000 4 4PX 0.00000 0.00000 -0.10877 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.50548 6 4PZ -0.16744 -0.56112 0.00000 0.01533 0.00000 7 5PX 0.00000 0.00000 0.00667 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 4.67514 9 5PZ 1.80713 2.05669 0.00000 -0.04566 0.00000 10 6D 0 0.10576 -0.05371 0.00000 -0.04966 0.00000 11 6D+1 0.00000 0.00000 0.33259 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.25199 13 6D+2 -0.06355 -0.08003 0.00000 0.01102 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.01576 -0.00842 0.00000 -0.00314 0.00832 16 2S -0.20798 0.37400 0.00000 -0.12746 0.59848 17 3S -0.70064 -1.59407 0.00000 0.06454 -2.71975 18 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000 19 4PY -0.55752 -0.04734 0.00000 -0.07046 -0.06511 20 4PZ 0.33513 0.08062 0.00000 -0.11500 -0.36815 21 5PX 0.00000 0.00000 0.10697 0.00000 0.00000 22 5PY 2.50522 0.55122 0.00000 0.71597 1.20288 23 5PZ -1.27005 -0.66018 0.00000 0.94426 3.24706 24 6D 0 -0.07313 -0.00863 0.00000 0.09191 0.15676 25 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000 26 6D-1 -0.07825 0.05191 0.00000 -0.03852 -0.14985 27 6D+2 0.04061 0.06681 0.00000 0.05374 0.03142 28 6D-2 0.00000 0.00000 -0.27651 0.00000 0.00000 29 3 C 1S -0.01576 -0.00842 0.00000 -0.00314 -0.00832 30 2S -0.20798 0.37400 0.00000 -0.12746 -0.59848 31 3S -0.70064 -1.59407 0.00000 0.06454 2.71975 32 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000 33 4PY 0.55752 0.04734 0.00000 0.07046 -0.06511 34 4PZ 0.33513 0.08062 0.00000 -0.11500 0.36815 35 5PX 0.00000 0.00000 0.10697 0.00000 0.00000 36 5PY -2.50522 -0.55122 0.00000 -0.71597 1.20288 37 5PZ -1.27005 -0.66018 0.00000 0.94426 -3.24706 38 6D 0 -0.07313 -0.00863 0.00000 0.09191 -0.15676 39 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000 40 6D-1 0.07825 -0.05191 0.00000 0.03852 -0.14985 41 6D+2 0.04061 0.06681 0.00000 0.05374 -0.03142 42 6D-2 0.00000 0.00000 0.27651 0.00000 0.00000 43 4 C 1S 0.01847 0.02886 0.00000 0.01594 0.00660 44 2S -0.30776 0.17678 0.00000 0.88783 0.61575 45 3S 1.69916 -0.25671 0.00000 -1.98594 -3.36924 46 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000 47 4PY 0.04123 0.46985 0.00000 0.03734 0.12321 48 4PZ 0.06144 0.20997 0.00000 0.15014 -0.07166 49 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000 50 5PY -0.78253 -0.97382 0.00000 -0.87288 -0.29083 51 5PZ -0.38908 -0.82292 0.00000 -0.23984 0.65848 52 6D 0 0.05603 0.08581 0.00000 -0.08173 -0.03667 53 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000 54 6D-1 0.02731 -0.13149 0.00000 0.05758 0.08587 55 6D+2 -0.07291 0.05748 0.00000 -0.17076 -0.01339 56 6D-2 0.00000 0.00000 -0.25955 0.00000 0.00000 57 5 C 1S 0.01847 0.02886 0.00000 0.01594 -0.00660 58 2S -0.30776 0.17678 0.00000 0.88783 -0.61575 59 3S 1.69916 -0.25671 0.00000 -1.98594 3.36924 60 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000 61 4PY -0.04123 -0.46985 0.00000 -0.03734 0.12321 62 4PZ 0.06144 0.20997 0.00000 0.15014 0.07166 63 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000 64 5PY 0.78253 0.97382 0.00000 0.87288 -0.29083 65 5PZ -0.38908 -0.82292 0.00000 -0.23984 -0.65848 66 6D 0 0.05603 0.08581 0.00000 -0.08173 0.03667 67 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000 68 6D-1 -0.02731 0.13149 0.00000 -0.05758 0.08587 69 6D+2 -0.07291 0.05748 0.00000 -0.17076 0.01339 70 6D-2 0.00000 0.00000 0.25955 0.00000 0.00000 71 6 N 1S -0.00227 -0.02712 0.00000 0.03488 0.00000 72 2S 0.13063 0.18803 0.00000 -0.14922 0.00000 73 3S -1.10933 -0.36328 0.00000 -0.09645 0.00000 74 4PX 0.00000 0.00000 -0.05256 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.17724 76 4PZ -0.25317 -0.03145 0.00000 -0.37948 0.00000 77 5PX 0.00000 0.00000 -0.07315 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.83885 79 5PZ 0.36697 0.03728 0.00000 1.06444 0.00000 80 6D 0 -0.02768 -0.04117 0.00000 0.06887 0.00000 81 6D+1 0.00000 0.00000 -0.06961 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02982 83 6D+2 0.03167 0.04172 0.00000 -0.08733 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00264 0.20069 0.00000 -0.10817 0.00000 86 2S 0.47569 1.40738 0.00000 -0.27093 0.00000 87 3PX 0.00000 0.00000 -0.14155 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.03239 89 3PZ -0.01940 0.16735 0.00000 -0.06708 0.00000 90 8 H 1S -0.21582 0.05266 0.00000 0.00774 0.14205 91 2S -1.59656 -0.08015 0.00000 -0.12536 0.42764 92 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000 93 3PY 0.13400 -0.03148 0.00000 0.00675 -0.09261 94 3PZ -0.07220 0.01326 0.00000 -0.00556 0.01255 95 9 H 1S -0.21582 0.05266 0.00000 0.00774 -0.14205 96 2S -1.59656 -0.08015 0.00000 -0.12536 -0.42764 97 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000 98 3PY -0.13400 0.03148 0.00000 -0.00675 -0.09261 99 3PZ -0.07220 0.01326 0.00000 -0.00556 -0.01255 100 10 H 1S 0.03024 0.07853 0.00000 0.14327 0.06569 101 2S 0.03793 1.02066 0.00000 0.72823 0.26309 102 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000 103 3PY 0.04367 -0.12909 0.00000 -0.07003 -0.07206 104 3PZ 0.01514 -0.07838 0.00000 -0.04658 -0.04622 105 11 H 1S 0.03024 0.07853 0.00000 0.14327 -0.06569 106 2S 0.03793 1.02066 0.00000 0.72823 -0.26309 107 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000 108 3PY -0.04367 0.12909 0.00000 0.07003 -0.07206 109 3PZ 0.01514 -0.07838 0.00000 -0.04658 0.04622 56 57 58 59 60 (A1)--V (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 1.13954 1.16194 1.16739 1.19376 1.21619 1 1 C 1S 0.01119 0.00000 0.00000 0.00000 -0.03288 2 2S 0.92360 0.00000 0.00000 0.00000 -0.24509 3 3S -2.28563 0.00000 0.00000 0.00000 4.50832 4 4PX 0.00000 0.05200 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.04442 0.00000 6 4PZ 0.03344 0.00000 0.00000 0.00000 0.34004 7 5PX 0.00000 -0.27315 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.54666 0.00000 9 5PZ 0.85337 0.00000 0.00000 0.00000 -0.78100 10 6D 0 0.14608 0.00000 0.00000 0.00000 -0.01538 11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.13114 0.00000 13 6D+2 -0.03950 0.00000 0.00000 0.00000 -0.15013 14 6D-2 0.00000 0.00000 0.38824 0.00000 0.00000 15 2 C 1S 0.01338 0.00000 0.00000 -0.03074 0.01551 16 2S 0.23190 0.00000 0.00000 -0.87285 0.43190 17 3S -2.63739 0.00000 0.00000 3.73599 -1.92947 18 4PX 0.00000 -0.08790 -0.01358 0.00000 0.00000 19 4PY 0.16700 0.00000 0.00000 -0.10809 -0.06367 20 4PZ 0.15198 0.00000 0.00000 -0.06005 0.05719 21 5PX 0.00000 0.36694 -0.01251 0.00000 0.00000 22 5PY 0.20616 0.00000 0.00000 0.96868 2.02075 23 5PZ -2.46671 0.00000 0.00000 0.88034 0.36340 24 6D 0 -0.11446 0.00000 0.00000 0.12067 -0.02093 25 6D+1 0.00000 -0.03347 -0.30781 0.00000 0.00000 26 6D-1 0.14098 0.00000 0.00000 0.03567 0.03473 27 6D+2 -0.07977 0.00000 0.00000 0.08586 -0.03077 28 6D-2 0.00000 -0.01153 -0.17150 0.00000 0.00000 29 3 C 1S 0.01338 0.00000 0.00000 0.03074 0.01551 30 2S 0.23190 0.00000 0.00000 0.87285 0.43190 31 3S -2.63739 0.00000 0.00000 -3.73599 -1.92947 32 4PX 0.00000 -0.08790 0.01358 0.00000 0.00000 33 4PY -0.16700 0.00000 0.00000 -0.10809 0.06367 34 4PZ 0.15198 0.00000 0.00000 0.06005 0.05719 35 5PX 0.00000 0.36694 0.01251 0.00000 0.00000 36 5PY -0.20616 0.00000 0.00000 0.96868 -2.02075 37 5PZ -2.46671 0.00000 0.00000 -0.88034 0.36340 38 6D 0 -0.11446 0.00000 0.00000 -0.12067 -0.02093 39 6D+1 0.00000 -0.03347 0.30781 0.00000 0.00000 40 6D-1 -0.14098 0.00000 0.00000 0.03567 -0.03473 41 6D+2 -0.07977 0.00000 0.00000 -0.08586 -0.03077 42 6D-2 0.00000 0.01153 -0.17150 0.00000 0.00000 43 4 C 1S -0.01890 0.00000 0.00000 0.02995 0.00428 44 2S -0.22024 0.00000 0.00000 0.76338 -0.01039 45 3S 3.72417 0.00000 0.00000 -3.32261 0.01936 46 4PX 0.00000 0.11658 0.08076 0.00000 0.00000 47 4PY -0.30938 0.00000 0.00000 0.09301 0.10256 48 4PZ 0.28179 0.00000 0.00000 -0.09374 0.16655 49 5PX 0.00000 -0.66370 -0.00161 0.00000 0.00000 50 5PY -0.48810 0.00000 0.00000 -1.04750 -1.87225 51 5PZ -2.33510 0.00000 0.00000 0.95623 -0.76038 52 6D 0 0.03936 0.00000 0.00000 -0.12087 0.12261 53 6D+1 0.00000 -0.04092 0.29126 0.00000 0.00000 54 6D-1 0.04788 0.00000 0.00000 0.05454 0.10018 55 6D+2 -0.16093 0.00000 0.00000 -0.07361 0.00766 56 6D-2 0.00000 0.08890 -0.12851 0.00000 0.00000 57 5 C 1S -0.01890 0.00000 0.00000 -0.02995 0.00428 58 2S -0.22024 0.00000 0.00000 -0.76338 -0.01039 59 3S 3.72417 0.00000 0.00000 3.32261 0.01936 60 4PX 0.00000 0.11658 -0.08076 0.00000 0.00000 61 4PY 0.30938 0.00000 0.00000 0.09301 -0.10256 62 4PZ 0.28179 0.00000 0.00000 0.09374 0.16655 63 5PX 0.00000 -0.66370 0.00161 0.00000 0.00000 64 5PY 0.48810 0.00000 0.00000 -1.04750 1.87225 65 5PZ -2.33510 0.00000 0.00000 -0.95623 -0.76038 66 6D 0 0.03936 0.00000 0.00000 0.12087 0.12261 67 6D+1 0.00000 -0.04092 -0.29126 0.00000 0.00000 68 6D-1 -0.04788 0.00000 0.00000 0.05454 -0.10018 69 6D+2 -0.16093 0.00000 0.00000 0.07361 0.00766 70 6D-2 0.00000 -0.08890 -0.12851 0.00000 0.00000 71 6 N 1S 0.06407 0.00000 0.00000 0.00000 0.01955 72 2S -0.18170 0.00000 0.00000 0.00000 -0.16992 73 3S -0.91717 0.00000 0.00000 0.00000 -1.03986 74 4PX 0.00000 -1.00077 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.03114 0.00000 76 4PZ -0.32544 0.00000 0.00000 0.00000 0.33119 77 5PX 0.00000 1.56754 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.30328 0.00000 79 5PZ 1.81414 0.00000 0.00000 0.00000 0.05480 80 6D 0 0.02594 0.00000 0.00000 0.00000 -0.04928 81 6D+1 0.00000 0.05199 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 -0.04203 0.00000 83 6D+2 -0.02848 0.00000 0.00000 0.00000 0.04053 84 6D-2 0.00000 0.00000 0.10404 0.00000 0.00000 85 7 H 1S 0.23140 0.00000 0.00000 0.00000 -0.72063 86 2S 0.46934 0.00000 0.00000 0.00000 -0.74212 87 3PX 0.00000 -0.03013 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.03622 0.00000 89 3PZ 0.06665 0.00000 0.00000 0.00000 -0.05515 90 8 H 1S -0.25514 0.00000 0.00000 -0.43685 -0.29526 91 2S -0.24353 0.00000 0.00000 -0.58255 -0.34632 92 3PX 0.00000 0.04853 -0.01916 0.00000 0.00000 93 3PY -0.07683 0.00000 0.00000 0.06839 -0.01531 94 3PZ 0.04793 0.00000 0.00000 -0.02319 0.09691 95 9 H 1S -0.25514 0.00000 0.00000 0.43685 -0.29526 96 2S -0.24353 0.00000 0.00000 0.58255 -0.34632 97 3PX 0.00000 0.04853 0.01916 0.00000 0.00000 98 3PY 0.07683 0.00000 0.00000 0.06839 0.01531 99 3PZ 0.04793 0.00000 0.00000 0.02319 0.09691 100 10 H 1S 0.09997 0.00000 0.00000 0.41957 0.54097 101 2S 0.25411 0.00000 0.00000 0.50674 0.71717 102 3PX 0.00000 -0.06873 0.05547 0.00000 0.00000 103 3PY 0.08682 0.00000 0.00000 -0.05371 0.00884 104 3PZ 0.05398 0.00000 0.00000 -0.00597 0.02034 105 11 H 1S 0.09997 0.00000 0.00000 -0.41957 0.54097 106 2S 0.25411 0.00000 0.00000 -0.50674 0.71717 107 3PX 0.00000 -0.06873 -0.05547 0.00000 0.00000 108 3PY -0.08682 0.00000 0.00000 -0.05371 -0.00884 109 3PZ 0.05398 0.00000 0.00000 0.00597 0.02034 61 62 63 64 65 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 1.22472 1.24567 1.27507 1.31457 1.34709 1 1 C 1S 0.00000 0.00000 0.00000 -0.00135 0.00000 2 2S 0.00000 0.00000 0.00000 0.53497 0.00000 3 3S 0.00000 0.00000 0.00000 -0.27308 0.00000 4 4PX 0.00000 0.00000 -0.22242 0.00000 0.00000 5 4PY -0.09543 0.00000 0.00000 0.00000 0.03466 6 4PZ 0.00000 0.00000 0.00000 0.13017 0.00000 7 5PX 0.00000 0.00000 0.24984 0.00000 0.00000 8 5PY 2.98476 0.00000 0.00000 0.00000 -1.19689 9 5PZ 0.00000 0.00000 0.00000 2.02636 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.13096 0.00000 11 6D+1 0.00000 0.00000 0.41121 0.00000 0.00000 12 6D-1 0.03823 0.00000 0.00000 0.00000 -0.28028 13 6D+2 0.00000 0.00000 0.00000 0.07606 0.00000 14 6D-2 0.00000 -0.08067 0.00000 0.00000 0.00000 15 2 C 1S 0.00766 0.00000 0.00000 -0.00567 -0.01867 16 2S -0.10800 0.00000 0.00000 -0.67070 -0.55201 17 3S -1.34220 0.00000 0.00000 1.60966 1.45929 18 4PX 0.00000 0.17183 0.00105 0.00000 0.00000 19 4PY 0.08909 0.00000 0.00000 0.08873 0.27565 20 4PZ -0.23498 0.00000 0.00000 -0.00668 0.01317 21 5PX 0.00000 -0.18821 0.03275 0.00000 0.00000 22 5PY 0.56619 0.00000 0.00000 1.53871 -3.09692 23 5PZ 2.51121 0.00000 0.00000 -0.37924 0.27202 24 6D 0 -0.07260 0.00000 0.00000 0.06458 0.00535 25 6D+1 0.00000 -0.13729 -0.13811 0.00000 0.00000 26 6D-1 -0.02653 0.00000 0.00000 0.12700 -0.10274 27 6D+2 0.05603 0.00000 0.00000 0.10076 0.00817 28 6D-2 0.00000 0.33846 -0.13689 0.00000 0.00000 29 3 C 1S -0.00766 0.00000 0.00000 -0.00567 0.01867 30 2S 0.10800 0.00000 0.00000 -0.67070 0.55201 31 3S 1.34220 0.00000 0.00000 1.60966 -1.45929 32 4PX 0.00000 -0.17183 0.00105 0.00000 0.00000 33 4PY 0.08909 0.00000 0.00000 -0.08873 0.27565 34 4PZ 0.23498 0.00000 0.00000 -0.00668 -0.01317 35 5PX 0.00000 0.18821 0.03275 0.00000 0.00000 36 5PY 0.56619 0.00000 0.00000 -1.53871 -3.09692 37 5PZ -2.51121 0.00000 0.00000 -0.37924 -0.27202 38 6D 0 0.07260 0.00000 0.00000 0.06458 -0.00535 39 6D+1 0.00000 0.13729 -0.13811 0.00000 0.00000 40 6D-1 -0.02653 0.00000 0.00000 -0.12700 -0.10274 41 6D+2 -0.05603 0.00000 0.00000 0.10076 -0.00817 42 6D-2 0.00000 0.33846 0.13689 0.00000 0.00000 43 4 C 1S 0.01026 0.00000 0.00000 0.00761 0.00609 44 2S -0.26385 0.00000 0.00000 0.55060 -0.04566 45 3S 0.19146 0.00000 0.00000 -1.37401 -3.49602 46 4PX 0.00000 0.13289 0.09232 0.00000 0.00000 47 4PY 0.29931 0.00000 0.00000 0.01334 0.12712 48 4PZ -0.02223 0.00000 0.00000 -0.20758 -0.02612 49 5PX 0.00000 -0.16730 -0.17830 0.00000 0.00000 50 5PY -2.57082 0.00000 0.00000 -0.82240 2.66887 51 5PZ 0.87281 0.00000 0.00000 0.68966 -1.43948 52 6D 0 -0.11473 0.00000 0.00000 -0.02416 -0.03574 53 6D+1 0.00000 0.17420 0.28031 0.00000 0.00000 54 6D-1 -0.17186 0.00000 0.00000 0.03720 0.19921 55 6D+2 -0.11114 0.00000 0.00000 0.01282 0.23719 56 6D-2 0.00000 0.25178 0.18014 0.00000 0.00000 57 5 C 1S -0.01026 0.00000 0.00000 0.00761 -0.00609 58 2S 0.26385 0.00000 0.00000 0.55060 0.04566 59 3S -0.19146 0.00000 0.00000 -1.37401 3.49602 60 4PX 0.00000 -0.13289 0.09232 0.00000 0.00000 61 4PY 0.29931 0.00000 0.00000 -0.01334 0.12712 62 4PZ 0.02223 0.00000 0.00000 -0.20758 0.02612 63 5PX 0.00000 0.16730 -0.17830 0.00000 0.00000 64 5PY -2.57082 0.00000 0.00000 0.82240 2.66887 65 5PZ -0.87281 0.00000 0.00000 0.68966 1.43948 66 6D 0 0.11473 0.00000 0.00000 -0.02416 0.03574 67 6D+1 0.00000 -0.17420 0.28031 0.00000 0.00000 68 6D-1 -0.17186 0.00000 0.00000 -0.03720 0.19921 69 6D+2 0.11114 0.00000 0.00000 0.01282 -0.23719 70 6D-2 0.00000 0.25178 -0.18014 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00281 0.00000 72 2S 0.00000 0.00000 0.00000 0.06914 0.00000 73 3S 0.00000 0.00000 0.00000 -0.50471 0.00000 74 4PX 0.00000 0.00000 0.01251 0.00000 0.00000 75 4PY 0.57935 0.00000 0.00000 0.00000 -0.37629 76 4PZ 0.00000 0.00000 0.00000 0.34045 0.00000 77 5PX 0.00000 0.00000 0.08199 0.00000 0.00000 78 5PY -1.95518 0.00000 0.00000 0.00000 3.73912 79 5PZ 0.00000 0.00000 0.00000 -0.55345 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00803 0.00000 81 6D+1 0.00000 0.00000 0.08143 0.00000 0.00000 82 6D-1 0.09649 0.00000 0.00000 0.00000 0.00102 83 6D+2 0.00000 0.00000 0.00000 -0.01846 0.00000 84 6D-2 0.00000 0.01602 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.70631 0.00000 86 2S 0.00000 0.00000 0.00000 0.84776 0.00000 87 3PX 0.00000 0.00000 -0.32967 0.00000 0.00000 88 3PY 0.05231 0.00000 0.00000 0.00000 0.07724 89 3PZ 0.00000 0.00000 0.00000 -0.08285 0.00000 90 8 H 1S 0.40912 0.00000 0.00000 -0.58738 0.58743 91 2S 0.40626 0.00000 0.00000 -0.74434 0.83345 92 3PX 0.00000 0.23778 -0.01379 0.00000 0.00000 93 3PY 0.02071 0.00000 0.00000 -0.02406 0.05330 94 3PZ 0.01947 0.00000 0.00000 0.00960 -0.03894 95 9 H 1S -0.40912 0.00000 0.00000 -0.58738 -0.58743 96 2S -0.40626 0.00000 0.00000 -0.74434 -0.83345 97 3PX 0.00000 -0.23778 -0.01379 0.00000 0.00000 98 3PY 0.02071 0.00000 0.00000 0.02406 0.05330 99 3PZ -0.01947 0.00000 0.00000 0.00960 0.03894 100 10 H 1S 0.51135 0.00000 0.00000 0.28370 0.01348 101 2S 0.51552 0.00000 0.00000 0.30787 -0.15480 102 3PX 0.00000 0.17832 0.20133 0.00000 0.00000 103 3PY 0.06216 0.00000 0.00000 -0.02697 -0.04256 104 3PZ -0.05361 0.00000 0.00000 0.04859 -0.02043 105 11 H 1S -0.51135 0.00000 0.00000 0.28370 -0.01348 106 2S -0.51552 0.00000 0.00000 0.30787 0.15480 107 3PX 0.00000 -0.17832 0.20133 0.00000 0.00000 108 3PY 0.06216 0.00000 0.00000 0.02697 -0.04256 109 3PZ 0.05361 0.00000 0.00000 0.04859 0.02043 66 67 68 69 70 (A2)--V (B1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.37207 1.43832 1.49972 1.50933 1.56188 1 1 C 1S 0.00000 0.00000 -0.08475 0.04459 0.00000 2 2S 0.00000 0.00000 -1.05757 0.49401 0.00000 3 3S 0.00000 0.00000 6.83649 -6.25234 0.00000 4 4PX 0.00000 0.08147 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.31626 6 4PZ 0.00000 0.00000 -0.19497 -0.07914 0.00000 7 5PX 0.00000 -0.08573 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.02264 9 5PZ 0.00000 0.00000 4.91726 -4.51367 0.00000 10 6D 0 0.00000 0.00000 0.35160 0.15370 0.00000 11 6D+1 0.00000 0.05405 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.13606 13 6D+2 0.00000 0.00000 -0.09850 -0.13354 0.00000 14 6D-2 0.26567 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.03121 -0.07435 -0.04274 16 2S 0.00000 0.00000 0.43568 -0.88155 -0.41531 17 3S 0.00000 0.00000 -5.02140 6.60973 3.65226 18 4PX -0.12289 -0.09777 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.13764 0.01485 0.07633 20 4PZ 0.00000 0.00000 0.09933 -0.14223 0.09854 21 5PX 0.15750 0.29310 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 2.89098 -2.83636 -2.57658 23 5PZ 0.00000 0.00000 -1.46109 1.71502 1.87311 24 6D 0 0.00000 0.00000 0.15660 0.02631 0.01808 25 6D+1 0.00878 0.36824 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.14449 -0.08410 -0.10953 27 6D+2 0.00000 0.00000 -0.08658 -0.37906 -0.02488 28 6D-2 -0.15342 0.00949 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.03121 -0.07435 0.04274 30 2S 0.00000 0.00000 0.43568 -0.88155 0.41531 31 3S 0.00000 0.00000 -5.02140 6.60973 -3.65226 32 4PX 0.12289 -0.09777 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 -0.13764 -0.01485 0.07633 34 4PZ 0.00000 0.00000 0.09933 -0.14223 -0.09854 35 5PX -0.15750 0.29310 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 -2.89098 2.83636 -2.57658 37 5PZ 0.00000 0.00000 -1.46109 1.71502 -1.87311 38 6D 0 0.00000 0.00000 0.15660 0.02631 -0.01808 39 6D+1 -0.00878 0.36824 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.14449 0.08410 -0.10953 41 6D+2 0.00000 0.00000 -0.08658 -0.37906 0.02488 42 6D-2 -0.15342 -0.00949 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 -0.02527 -0.00213 0.05030 44 2S 0.00000 0.00000 -0.22567 -0.05511 0.73255 45 3S 0.00000 0.00000 2.32668 -2.70920 -2.64040 46 4PX 0.08746 -0.07300 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.06602 0.11359 -0.28520 48 4PZ 0.00000 0.00000 -0.12000 0.09345 0.11341 49 5PX -0.24937 -0.42353 0.00000 0.00000 0.00000 50 5PY 0.00000 0.00000 0.04808 0.92427 2.47363 51 5PZ 0.00000 0.00000 -0.48997 1.76471 2.97493 52 6D 0 0.00000 0.00000 0.18648 -0.09105 -0.08591 53 6D+1 -0.13865 -0.16328 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.15084 0.10321 -0.25708 55 6D+2 0.00000 0.00000 -0.19313 -0.25377 -0.13797 56 6D-2 0.42000 0.46069 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 -0.02527 -0.00213 -0.05030 58 2S 0.00000 0.00000 -0.22567 -0.05511 -0.73255 59 3S 0.00000 0.00000 2.32668 -2.70920 2.64040 60 4PX -0.08746 -0.07300 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.06602 -0.11359 -0.28520 62 4PZ 0.00000 0.00000 -0.12000 0.09345 -0.11341 63 5PX 0.24937 -0.42353 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -0.04808 -0.92427 2.47363 65 5PZ 0.00000 0.00000 -0.48997 1.76471 -2.97493 66 6D 0 0.00000 0.00000 0.18648 -0.09105 0.08591 67 6D+1 0.13865 -0.16328 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.15084 -0.10321 -0.25708 69 6D+2 0.00000 0.00000 -0.19313 -0.25377 0.13797 70 6D-2 0.42000 -0.46069 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.00426 -0.01972 0.00000 72 2S 0.00000 0.00000 -0.47029 0.26266 0.00000 73 3S 0.00000 0.00000 0.38279 0.37473 0.00000 74 4PX 0.00000 0.12063 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.19975 76 4PZ 0.00000 0.00000 0.06589 0.19388 0.00000 77 5PX 0.00000 0.62041 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 -1.46399 79 5PZ 0.00000 0.00000 -0.32755 -0.71780 0.00000 80 6D 0 0.00000 0.00000 -0.02694 0.14101 0.00000 81 6D+1 0.00000 0.23322 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.11178 83 6D+2 0.00000 0.00000 0.01862 -0.09393 0.00000 84 6D-2 -0.17449 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.26725 -0.71445 0.00000 86 2S 0.00000 0.00000 1.22275 -1.03212 0.00000 87 3PX 0.00000 0.05347 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.01282 89 3PZ 0.00000 0.00000 -0.12392 0.20435 0.00000 90 8 H 1S 0.00000 0.00000 -0.51053 -0.13173 0.43070 91 2S 0.00000 0.00000 -0.69268 0.65466 0.90142 92 3PX -0.20689 -0.18113 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.17512 0.08604 0.12746 94 3PZ 0.00000 0.00000 0.03902 0.01435 -0.06332 95 9 H 1S 0.00000 0.00000 -0.51053 -0.13173 -0.43070 96 2S 0.00000 0.00000 -0.69268 0.65466 -0.90142 97 3PX 0.20689 -0.18113 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.17512 -0.08604 0.12746 99 3PZ 0.00000 0.00000 0.03902 0.01435 0.06332 100 10 H 1S 0.00000 0.00000 -0.43369 -0.44845 -0.67000 101 2S 0.00000 0.00000 -0.14764 -0.32458 -1.13701 102 3PX 0.26137 0.06924 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.01196 -0.14056 -0.11237 104 3PZ 0.00000 0.00000 -0.07346 0.07029 -0.08868 105 11 H 1S 0.00000 0.00000 -0.43369 -0.44845 0.67000 106 2S 0.00000 0.00000 -0.14764 -0.32458 1.13701 107 3PX -0.26137 0.06924 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.01196 0.14056 -0.11237 109 3PZ 0.00000 0.00000 -0.07346 0.07029 0.08868 71 72 73 74 75 (B1)--V (A1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 1.74368 1.74711 1.74822 1.76940 1.84412 1 1 C 1S 0.00000 0.03292 0.00000 0.00000 0.02916 2 2S 0.00000 0.64524 0.00000 0.00000 -0.12280 3 3S 0.00000 -3.34199 0.00000 0.00000 -1.85300 4 4PX 0.18044 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.09374 0.00000 0.00000 6 4PZ 0.00000 0.09714 0.00000 0.00000 -0.16265 7 5PX 1.03072 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.20381 0.00000 0.00000 9 5PZ 0.00000 -1.99166 0.00000 0.00000 -0.86248 10 6D 0 0.00000 0.15950 0.00000 0.00000 0.08097 11 6D+1 0.37309 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.31514 0.00000 0.00000 13 6D+2 0.00000 0.25951 0.00000 0.00000 0.13951 14 6D-2 0.00000 0.00000 0.00000 0.57969 0.00000 15 2 C 1S 0.00000 -0.01809 0.00014 0.00000 -0.01945 16 2S 0.00000 -0.00167 -0.12216 0.00000 0.14698 17 3S 0.00000 2.98260 0.02285 0.00000 2.14748 18 4PX -0.10362 0.00000 0.00000 -0.21484 0.00000 19 4PY 0.00000 -0.03806 0.20341 0.00000 -0.11743 20 4PZ 0.00000 0.06921 0.23008 0.00000 0.04908 21 5PX -0.82394 0.00000 0.00000 -0.52094 0.00000 22 5PY 0.00000 -1.47569 -0.36731 0.00000 -0.60473 23 5PZ 0.00000 0.70592 -0.56178 0.00000 0.18878 24 6D 0 0.00000 -0.17639 -0.25499 0.00000 -0.21708 25 6D+1 0.10163 0.00000 0.00000 -0.28278 0.00000 26 6D-1 0.00000 -0.21460 0.11655 0.00000 0.06223 27 6D+2 0.00000 0.04242 -0.15777 0.00000 -0.08923 28 6D-2 0.37530 0.00000 0.00000 0.17421 0.00000 29 3 C 1S 0.00000 -0.01809 -0.00014 0.00000 -0.01945 30 2S 0.00000 -0.00167 0.12216 0.00000 0.14698 31 3S 0.00000 2.98260 -0.02285 0.00000 2.14748 32 4PX -0.10362 0.00000 0.00000 0.21484 0.00000 33 4PY 0.00000 0.03806 0.20341 0.00000 0.11743 34 4PZ 0.00000 0.06921 -0.23008 0.00000 0.04908 35 5PX -0.82394 0.00000 0.00000 0.52094 0.00000 36 5PY 0.00000 1.47569 -0.36731 0.00000 0.60473 37 5PZ 0.00000 0.70592 0.56178 0.00000 0.18878 38 6D 0 0.00000 -0.17639 0.25499 0.00000 -0.21708 39 6D+1 0.10163 0.00000 0.00000 0.28278 0.00000 40 6D-1 0.00000 0.21460 0.11655 0.00000 -0.06223 41 6D+2 0.00000 0.04242 0.15777 0.00000 -0.08923 42 6D-2 -0.37530 0.00000 0.00000 0.17421 0.00000 43 4 C 1S 0.00000 0.03102 -0.01045 0.00000 0.00013 44 2S 0.00000 0.29637 0.10946 0.00000 0.35115 45 3S 0.00000 -3.03097 -0.05494 0.00000 -0.64577 46 4PX -0.00910 0.00000 0.00000 0.11105 0.00000 47 4PY 0.00000 0.20099 0.00717 0.00000 -0.13637 48 4PZ 0.00000 -0.14725 -0.13229 0.00000 -0.04586 49 5PX 0.39161 0.00000 0.00000 0.47084 0.00000 50 5PY 0.00000 1.48641 -0.15849 0.00000 -0.33548 51 5PZ 0.00000 0.58169 0.01135 0.00000 1.47401 52 6D 0 0.00000 -0.21482 -0.22557 0.00000 -0.23649 53 6D+1 -0.24250 0.00000 0.00000 -0.43879 0.00000 54 6D-1 0.00000 0.37949 -0.02688 0.00000 -0.17925 55 6D+2 0.00000 0.33327 -0.17172 0.00000 -0.19150 56 6D-2 0.06092 0.00000 0.00000 0.07626 0.00000 57 5 C 1S 0.00000 0.03102 0.01045 0.00000 0.00013 58 2S 0.00000 0.29637 -0.10946 0.00000 0.35115 59 3S 0.00000 -3.03097 0.05494 0.00000 -0.64577 60 4PX -0.00910 0.00000 0.00000 -0.11105 0.00000 61 4PY 0.00000 -0.20099 0.00717 0.00000 0.13637 62 4PZ 0.00000 -0.14725 0.13229 0.00000 -0.04586 63 5PX 0.39161 0.00000 0.00000 -0.47084 0.00000 64 5PY 0.00000 -1.48641 -0.15849 0.00000 0.33548 65 5PZ 0.00000 0.58169 -0.01135 0.00000 1.47401 66 6D 0 0.00000 -0.21482 0.22557 0.00000 -0.23649 67 6D+1 -0.24250 0.00000 0.00000 0.43879 0.00000 68 6D-1 0.00000 -0.37949 -0.02688 0.00000 0.17925 69 6D+2 0.00000 0.33327 0.17172 0.00000 -0.19150 70 6D-2 -0.06092 0.00000 0.00000 0.07626 0.00000 71 6 N 1S 0.00000 -0.06776 0.00000 0.00000 0.03995 72 2S 0.00000 -0.80287 0.00000 0.00000 -0.00938 73 3S 0.00000 4.35298 0.00000 0.00000 -1.56144 74 4PX 0.14213 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.42784 0.00000 0.00000 76 4PZ 0.00000 -0.20533 0.00000 0.00000 0.40540 77 5PX -0.22163 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.70127 0.00000 0.00000 79 5PZ 0.00000 -1.17885 0.00000 0.00000 -0.30076 80 6D 0 0.00000 0.02487 0.00000 0.00000 -0.04596 81 6D+1 -0.01772 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.01178 0.00000 0.00000 83 6D+2 0.00000 0.14847 0.00000 0.00000 0.00988 84 6D-2 0.00000 0.00000 0.00000 -0.17378 0.00000 85 7 H 1S 0.00000 -0.31304 0.00000 0.00000 -0.07787 86 2S 0.00000 -0.34197 0.00000 0.00000 -0.17015 87 3PX -0.51783 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.28350 0.00000 0.00000 89 3PZ 0.00000 0.13805 0.00000 0.00000 0.11848 90 8 H 1S 0.00000 -0.09340 -0.04847 0.00000 -0.10949 91 2S 0.00000 0.39681 0.03615 0.00000 0.17361 92 3PX 0.39072 0.00000 0.00000 0.26803 0.00000 93 3PY 0.00000 -0.05469 0.05050 0.00000 0.13027 94 3PZ 0.00000 0.02706 0.19199 0.00000 0.18860 95 9 H 1S 0.00000 -0.09340 0.04847 0.00000 -0.10949 96 2S 0.00000 0.39681 -0.03615 0.00000 0.17361 97 3PX 0.39072 0.00000 0.00000 -0.26803 0.00000 98 3PY 0.00000 0.05469 0.05050 0.00000 -0.13027 99 3PZ 0.00000 0.02706 -0.19199 0.00000 0.18860 100 10 H 1S 0.00000 -0.16127 -0.02006 0.00000 -0.05599 101 2S 0.00000 -0.17862 0.13378 0.00000 -0.12255 102 3PX -0.14960 0.00000 0.00000 -0.31232 0.00000 103 3PY 0.00000 -0.08737 0.17403 0.00000 0.29094 104 3PZ 0.00000 -0.03927 -0.29966 0.00000 -0.45496 105 11 H 1S 0.00000 -0.16127 0.02006 0.00000 -0.05599 106 2S 0.00000 -0.17862 -0.13378 0.00000 -0.12255 107 3PX -0.14960 0.00000 0.00000 0.31232 0.00000 108 3PY 0.00000 0.08737 0.17403 0.00000 -0.29094 109 3PZ 0.00000 -0.03927 0.29966 0.00000 -0.45496 76 77 78 79 80 (B2)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 1.84550 1.88947 1.89999 1.91163 1.92276 1 1 C 1S 0.00000 0.00000 -0.00125 0.00000 0.02790 2 2S 0.00000 0.00000 0.53108 0.00000 0.55603 3 3S 0.00000 0.00000 1.49581 0.00000 -0.32729 4 4PX 0.00000 -0.06224 0.00000 0.00000 0.00000 5 4PY 0.20787 0.00000 0.00000 0.25586 0.00000 6 4PZ 0.00000 0.00000 0.26340 0.00000 0.07441 7 5PX 0.00000 -0.07222 0.00000 0.00000 0.00000 8 5PY -1.07871 0.00000 0.00000 0.51507 0.00000 9 5PZ 0.00000 0.00000 -1.66816 0.00000 -0.13811 10 6D 0 0.00000 0.00000 0.15163 0.00000 -0.38806 11 6D+1 0.00000 0.37288 0.00000 0.00000 0.00000 12 6D-1 -0.32356 0.00000 0.00000 0.06711 0.00000 13 6D+2 0.00000 0.00000 0.11928 0.00000 0.27234 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.01855 0.00000 -0.01088 -0.01319 0.01530 16 2S 0.28899 0.00000 -0.15274 -0.58435 0.44218 17 3S 1.46449 0.00000 2.01633 0.00180 -0.50078 18 4PX 0.00000 -0.10515 0.00000 0.00000 0.00000 19 4PY -0.12782 0.00000 -0.03870 0.18431 -0.04741 20 4PZ 0.15526 0.00000 -0.11055 0.00646 0.18580 21 5PX 0.00000 0.01088 0.00000 0.00000 0.00000 22 5PY 0.78790 0.00000 0.67804 -0.13134 0.24686 23 5PZ 0.28241 0.00000 2.37354 0.29021 -0.21136 24 6D 0 0.09996 0.00000 0.08767 -0.00977 -0.06757 25 6D+1 0.00000 0.32713 0.00000 0.00000 0.00000 26 6D-1 -0.16925 0.00000 -0.29477 -0.24520 0.11260 27 6D+2 -0.02605 0.00000 0.08070 -0.29962 0.14352 28 6D-2 0.00000 -0.17273 0.00000 0.00000 0.00000 29 3 C 1S 0.01855 0.00000 -0.01088 0.01319 0.01530 30 2S -0.28899 0.00000 -0.15274 0.58435 0.44218 31 3S -1.46449 0.00000 2.01633 -0.00180 -0.50078 32 4PX 0.00000 -0.10515 0.00000 0.00000 0.00000 33 4PY -0.12782 0.00000 0.03870 0.18431 0.04741 34 4PZ -0.15526 0.00000 -0.11055 -0.00646 0.18580 35 5PX 0.00000 0.01088 0.00000 0.00000 0.00000 36 5PY 0.78790 0.00000 -0.67804 -0.13134 -0.24686 37 5PZ -0.28241 0.00000 2.37354 -0.29021 -0.21136 38 6D 0 -0.09996 0.00000 0.08767 0.00977 -0.06757 39 6D+1 0.00000 0.32713 0.00000 0.00000 0.00000 40 6D-1 -0.16925 0.00000 0.29477 -0.24520 -0.11260 41 6D+2 0.02605 0.00000 0.08070 0.29962 0.14352 42 6D-2 0.00000 0.17273 0.00000 0.00000 0.00000 43 4 C 1S 0.00231 0.00000 0.01526 -0.02029 -0.02042 44 2S -0.25039 0.00000 0.06266 -0.37182 -0.33775 45 3S 0.20904 0.00000 -2.06624 0.70233 1.05349 46 4PX 0.00000 -0.12829 0.00000 0.00000 0.00000 47 4PY -0.01343 0.00000 -0.03044 0.06067 -0.09428 48 4PZ 0.23775 0.00000 0.12040 -0.00046 0.13837 49 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000 50 5PY -1.17214 0.00000 -1.07972 -0.21260 -0.18052 51 5PZ 1.00750 0.00000 1.34793 -0.03638 0.08366 52 6D 0 -0.18023 0.00000 0.04087 0.10540 -0.07325 53 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000 54 6D-1 0.05409 0.00000 -0.18825 0.21648 0.23440 55 6D+2 -0.24686 0.00000 -0.06104 -0.27099 -0.32476 56 6D-2 0.00000 -0.18355 0.00000 0.00000 0.00000 57 5 C 1S -0.00231 0.00000 0.01526 0.02029 -0.02042 58 2S 0.25039 0.00000 0.06266 0.37182 -0.33775 59 3S -0.20904 0.00000 -2.06624 -0.70233 1.05349 60 4PX 0.00000 -0.12829 0.00000 0.00000 0.00000 61 4PY -0.01343 0.00000 0.03044 0.06067 0.09428 62 4PZ -0.23775 0.00000 0.12040 0.00046 0.13837 63 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000 64 5PY -1.17214 0.00000 1.07972 -0.21260 0.18052 65 5PZ -1.00750 0.00000 1.34793 0.03638 0.08366 66 6D 0 0.18023 0.00000 0.04087 -0.10540 -0.07325 67 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000 68 6D-1 0.05409 0.00000 0.18825 0.21648 -0.23440 69 6D+2 0.24686 0.00000 -0.06104 0.27099 -0.32476 70 6D-2 0.00000 0.18355 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.02375 0.00000 0.01612 72 2S 0.00000 0.00000 0.29595 0.00000 0.14467 73 3S 0.00000 0.00000 -1.84027 0.00000 -1.02177 74 4PX 0.00000 -0.10516 0.00000 0.00000 0.00000 75 4PY -0.09082 0.00000 0.00000 0.29440 0.00000 76 4PZ 0.00000 0.00000 0.08765 0.00000 0.33988 77 5PX 0.00000 0.18954 0.00000 0.00000 0.00000 78 5PY -0.80514 0.00000 0.00000 -0.58736 0.00000 79 5PZ 0.00000 0.00000 0.01987 0.00000 -0.11314 80 6D 0 0.00000 0.00000 -0.18685 0.00000 0.31829 81 6D+1 0.00000 -0.08090 0.00000 0.00000 0.00000 82 6D-1 -0.00513 0.00000 0.00000 0.06125 0.00000 83 6D+2 0.00000 0.00000 -0.06322 0.00000 -0.01119 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 -0.64760 0.00000 0.26627 86 2S 0.00000 0.00000 -0.39853 0.00000 -0.14525 87 3PX 0.00000 0.56064 0.00000 0.00000 0.00000 88 3PY 0.45482 0.00000 0.00000 -0.36288 0.00000 89 3PZ 0.00000 0.00000 0.09880 0.00000 -0.21162 90 8 H 1S -0.37752 0.00000 -0.17619 -0.20776 0.09313 91 2S -0.11100 0.00000 0.15694 0.17945 -0.10614 92 3PX 0.00000 0.48819 0.00000 0.00000 0.00000 93 3PY -0.15530 0.00000 -0.28698 -0.23673 -0.05064 94 3PZ -0.22058 0.00000 -0.47284 0.01187 -0.23977 95 9 H 1S 0.37752 0.00000 -0.17619 0.20776 0.09313 96 2S 0.11100 0.00000 0.15694 -0.17945 -0.10614 97 3PX 0.00000 0.48819 0.00000 0.00000 0.00000 98 3PY -0.15530 0.00000 0.28698 -0.23673 0.05064 99 3PZ 0.22058 0.00000 -0.47284 -0.01187 -0.23977 100 10 H 1S -0.06363 0.00000 0.33735 -0.26798 -0.39314 101 2S 0.15286 0.00000 0.03974 0.11768 0.07914 102 3PX 0.00000 0.44689 0.00000 0.00000 0.00000 103 3PY 0.12805 0.00000 0.13893 -0.26621 -0.12778 104 3PZ -0.41506 0.00000 -0.20266 0.05784 -0.12274 105 11 H 1S 0.06363 0.00000 0.33735 0.26798 -0.39314 106 2S -0.15286 0.00000 0.03974 -0.11768 0.07914 107 3PX 0.00000 0.44689 0.00000 0.00000 0.00000 108 3PY 0.12805 0.00000 -0.13893 -0.26621 0.12778 109 3PZ 0.41506 0.00000 -0.20266 -0.05784 -0.12274 81 82 83 84 85 (A2)--V (B1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.96997 1.99406 2.02176 2.02617 2.06663 1 1 C 1S 0.00000 0.00000 0.00000 0.00752 0.00000 2 2S 0.00000 0.00000 0.00000 0.46568 0.00000 3 3S 0.00000 0.00000 0.00000 -5.12836 0.00000 4 4PX 0.00000 -0.18174 0.00000 0.00000 0.23863 5 4PY 0.00000 0.00000 -0.00433 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00934 0.00000 7 5PX 0.00000 -0.02738 0.00000 0.00000 0.14051 8 5PY 0.00000 0.00000 4.59745 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -3.01994 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.19371 0.00000 11 6D+1 0.00000 0.41912 0.00000 0.00000 0.23332 12 6D-1 0.00000 0.00000 0.20787 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.49033 0.00000 14 6D-2 -0.15527 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.00667 -0.07444 0.00000 16 2S 0.00000 0.00000 -0.07122 -0.87303 0.00000 17 3S 0.00000 0.00000 -1.61497 6.07606 0.00000 18 4PX -0.11317 -0.03115 0.00000 0.00000 0.14393 19 4PY 0.00000 0.00000 0.14052 0.32251 0.00000 20 4PZ 0.00000 0.00000 0.10337 0.23867 0.00000 21 5PX -0.09211 -0.17808 0.00000 0.00000 0.07724 22 5PY 0.00000 0.00000 1.32493 -3.10473 0.00000 23 5PZ 0.00000 0.00000 3.50876 2.11752 0.00000 24 6D 0 0.00000 0.00000 0.37320 0.26763 0.00000 25 6D+1 0.06809 -0.05144 0.00000 0.00000 0.61254 26 6D-1 0.00000 0.00000 0.09567 0.00209 0.00000 27 6D+2 0.00000 0.00000 0.04504 -0.02488 0.00000 28 6D-2 -0.41754 -0.16634 0.00000 0.00000 0.36332 29 3 C 1S 0.00000 0.00000 0.00667 -0.07444 0.00000 30 2S 0.00000 0.00000 0.07122 -0.87303 0.00000 31 3S 0.00000 0.00000 1.61497 6.07606 0.00000 32 4PX 0.11317 -0.03115 0.00000 0.00000 0.14393 33 4PY 0.00000 0.00000 0.14052 -0.32251 0.00000 34 4PZ 0.00000 0.00000 -0.10337 0.23867 0.00000 35 5PX 0.09211 -0.17808 0.00000 0.00000 0.07724 36 5PY 0.00000 0.00000 1.32493 3.10473 0.00000 37 5PZ 0.00000 0.00000 -3.50876 2.11752 0.00000 38 6D 0 0.00000 0.00000 -0.37320 0.26763 0.00000 39 6D+1 -0.06809 -0.05144 0.00000 0.00000 0.61254 40 6D-1 0.00000 0.00000 0.09567 -0.00209 0.00000 41 6D+2 0.00000 0.00000 -0.04504 -0.02488 0.00000 42 6D-2 -0.41754 0.16634 0.00000 0.00000 -0.36332 43 4 C 1S 0.00000 0.00000 -0.00144 0.02452 0.00000 44 2S 0.00000 0.00000 -0.26386 -0.03572 0.00000 45 3S 0.00000 0.00000 -1.79536 -4.84602 0.00000 46 4PX -0.08404 0.13438 0.00000 0.00000 -0.09751 47 4PY 0.00000 0.00000 -0.05517 0.10095 0.00000 48 4PZ 0.00000 0.00000 0.40278 0.20021 0.00000 49 5PX -0.02947 0.35063 0.00000 0.00000 -0.05308 50 5PY 0.00000 0.00000 -1.45455 2.04386 0.00000 51 5PZ 0.00000 0.00000 0.98611 1.81197 0.00000 52 6D 0 0.00000 0.00000 -0.04711 -0.02062 0.00000 53 6D+1 -0.22110 0.20722 0.00000 0.00000 0.71115 54 6D-1 0.00000 0.00000 -0.22922 0.10154 0.00000 55 6D+2 0.00000 0.00000 -0.13712 0.07011 0.00000 56 6D-2 -0.31834 0.22776 0.00000 0.00000 -0.13101 57 5 C 1S 0.00000 0.00000 0.00144 0.02452 0.00000 58 2S 0.00000 0.00000 0.26386 -0.03572 0.00000 59 3S 0.00000 0.00000 1.79536 -4.84602 0.00000 60 4PX 0.08404 0.13438 0.00000 0.00000 -0.09751 61 4PY 0.00000 0.00000 -0.05517 -0.10095 0.00000 62 4PZ 0.00000 0.00000 -0.40278 0.20021 0.00000 63 5PX 0.02947 0.35063 0.00000 0.00000 -0.05308 64 5PY 0.00000 0.00000 -1.45455 -2.04386 0.00000 65 5PZ 0.00000 0.00000 -0.98611 1.81197 0.00000 66 6D 0 0.00000 0.00000 0.04711 -0.02062 0.00000 67 6D+1 0.22110 0.20722 0.00000 0.00000 0.71115 68 6D-1 0.00000 0.00000 -0.22922 -0.10154 0.00000 69 6D+2 0.00000 0.00000 0.13712 0.07011 0.00000 70 6D-2 -0.31834 -0.22776 0.00000 0.00000 0.13101 71 6 N 1S 0.00000 0.00000 0.00000 -0.06074 0.00000 72 2S 0.00000 0.00000 0.00000 -1.38784 0.00000 73 3S 0.00000 0.00000 0.00000 4.93955 0.00000 74 4PX 0.00000 0.17248 0.00000 0.00000 -0.16180 75 4PY 0.00000 0.00000 -0.32920 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.04375 0.00000 77 5PX 0.00000 -0.41433 0.00000 0.00000 -0.15710 78 5PY 0.00000 0.00000 -0.36858 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.00000 -1.75593 0.00000 80 6D 0 0.00000 0.00000 0.00000 -0.16637 0.00000 81 6D+1 0.00000 0.30809 0.00000 0.00000 -0.06122 82 6D-1 0.00000 0.00000 -0.01245 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.12092 0.00000 84 6D-2 -0.12128 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 -0.08244 0.00000 86 2S 0.00000 0.00000 0.00000 -0.72610 0.00000 87 3PX 0.00000 0.59323 0.00000 0.00000 0.00608 88 3PY 0.00000 0.00000 -0.57894 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.15454 0.00000 90 8 H 1S 0.00000 0.00000 0.35637 0.26598 0.00000 91 2S 0.00000 0.00000 0.11273 0.83181 0.00000 92 3PX 0.57420 0.23413 0.00000 0.00000 -0.15605 93 3PY 0.00000 0.00000 -0.13671 0.14616 0.00000 94 3PZ 0.00000 0.00000 -0.48591 -0.15206 0.00000 95 9 H 1S 0.00000 0.00000 -0.35637 0.26598 0.00000 96 2S 0.00000 0.00000 -0.11273 0.83181 0.00000 97 3PX -0.57420 0.23413 0.00000 0.00000 -0.15605 98 3PY 0.00000 0.00000 -0.13671 -0.14616 0.00000 99 3PZ 0.00000 0.00000 0.48591 -0.15206 0.00000 100 10 H 1S 0.00000 0.00000 0.38883 -0.14529 0.00000 101 2S 0.00000 0.00000 0.17056 -0.57806 0.00000 102 3PX 0.50569 -0.58134 0.00000 0.00000 -0.17442 103 3PY 0.00000 0.00000 0.08507 0.11024 0.00000 104 3PZ 0.00000 0.00000 -0.03294 -0.24618 0.00000 105 11 H 1S 0.00000 0.00000 -0.38883 -0.14529 0.00000 106 2S 0.00000 0.00000 -0.17056 -0.57806 0.00000 107 3PX -0.50569 -0.58134 0.00000 0.00000 -0.17442 108 3PY 0.00000 0.00000 0.08507 -0.11024 0.00000 109 3PZ 0.00000 0.00000 0.03294 -0.24618 0.00000 86 87 88 89 90 (B2)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 2.13164 2.16326 2.17636 2.22261 2.23627 1 1 C 1S 0.00000 0.00000 -0.08215 0.00000 0.01134 2 2S 0.00000 0.00000 -0.12660 0.00000 0.67538 3 3S 0.00000 0.00000 5.26740 0.00000 0.17899 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.45141 0.81016 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.28069 0.00000 0.38672 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -1.12918 3.66471 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 2.56639 0.00000 0.33566 10 6D 0 0.00000 0.00000 0.08060 0.00000 -0.14566 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.72589 0.44477 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.66826 0.00000 -0.19202 14 6D-2 0.00000 0.00000 0.00000 1.00567 0.00000 15 2 C 1S -0.04145 0.05916 0.01870 0.00000 0.04722 16 2S 0.13882 0.41465 0.12664 0.00000 -0.12500 17 3S 1.64072 -2.17085 -2.01820 0.00000 -2.60588 18 4PX 0.00000 0.00000 0.00000 -0.15958 0.00000 19 4PY -0.24195 0.19293 0.33363 0.00000 0.18071 20 4PZ 0.04451 0.35908 0.59040 0.00000 -0.34324 21 5PX 0.00000 0.00000 0.00000 -0.05717 0.00000 22 5PY -0.84120 1.98279 2.05110 0.00000 0.39805 23 5PZ -0.30651 2.02413 0.37538 0.00000 -1.41328 24 6D 0 0.52241 0.06202 0.42368 0.00000 -0.32808 25 6D+1 0.00000 0.00000 0.00000 0.58118 0.00000 26 6D-1 0.02986 -0.39903 -0.36424 0.00000 -0.24441 27 6D+2 -0.22166 0.57534 0.23654 0.00000 0.36673 28 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000 29 3 C 1S 0.04145 -0.05916 0.01870 0.00000 0.04722 30 2S -0.13882 -0.41465 0.12664 0.00000 -0.12500 31 3S -1.64072 2.17085 -2.01820 0.00000 -2.60588 32 4PX 0.00000 0.00000 0.00000 0.15958 0.00000 33 4PY -0.24195 0.19293 -0.33363 0.00000 -0.18071 34 4PZ -0.04451 -0.35908 0.59040 0.00000 -0.34324 35 5PX 0.00000 0.00000 0.00000 0.05717 0.00000 36 5PY -0.84120 1.98279 -2.05110 0.00000 -0.39805 37 5PZ 0.30651 -2.02413 0.37538 0.00000 -1.41328 38 6D 0 -0.52241 -0.06202 0.42368 0.00000 -0.32808 39 6D+1 0.00000 0.00000 0.00000 -0.58118 0.00000 40 6D-1 0.02986 -0.39903 0.36424 0.00000 0.24441 41 6D+2 0.22166 -0.57534 0.23654 0.00000 0.36673 42 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000 43 4 C 1S 0.00285 0.05825 0.03470 0.00000 -0.03906 44 2S -0.33729 0.38286 -0.02048 0.00000 -0.36045 45 3S 0.08977 -1.45824 0.28199 0.00000 2.78552 46 4PX 0.00000 0.00000 0.00000 -0.19792 0.00000 47 4PY 0.02231 -0.01541 -0.08504 0.00000 0.08053 48 4PZ 0.38088 -0.06158 0.24655 0.00000 -0.44514 49 5PX 0.00000 0.00000 0.00000 -0.15196 0.00000 50 5PY 0.02538 -0.21565 -0.97229 0.00000 -0.38478 51 5PZ 0.29422 1.40814 0.62525 0.00000 -1.34676 52 6D 0 -0.10216 -0.14029 -0.40563 0.00000 0.68733 53 6D+1 0.00000 0.00000 0.00000 0.04425 0.00000 54 6D-1 0.08780 0.21421 0.12598 0.00000 0.17380 55 6D+2 0.07915 0.37423 0.24725 0.00000 -0.04908 56 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000 57 5 C 1S -0.00285 -0.05825 0.03470 0.00000 -0.03906 58 2S 0.33729 -0.38286 -0.02048 0.00000 -0.36045 59 3S -0.08977 1.45824 0.28199 0.00000 2.78552 60 4PX 0.00000 0.00000 0.00000 0.19792 0.00000 61 4PY 0.02231 -0.01541 0.08504 0.00000 -0.08053 62 4PZ -0.38088 0.06158 0.24655 0.00000 -0.44514 63 5PX 0.00000 0.00000 0.00000 0.15196 0.00000 64 5PY 0.02538 -0.21565 0.97229 0.00000 0.38478 65 5PZ -0.29422 -1.40814 0.62525 0.00000 -1.34676 66 6D 0 0.10216 0.14029 -0.40563 0.00000 0.68733 67 6D+1 0.00000 0.00000 0.00000 -0.04425 0.00000 68 6D-1 0.08780 0.21421 -0.12598 0.00000 -0.17380 69 6D+2 -0.07915 -0.37423 0.24725 0.00000 -0.04908 70 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000 71 6 N 1S 0.00000 0.00000 0.02916 0.00000 -0.00241 72 2S 0.00000 0.00000 1.23188 0.00000 0.34022 73 3S 0.00000 0.00000 -2.86603 0.00000 -0.80923 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.15245 0.50959 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 -0.12777 0.00000 -0.27789 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.35174 -0.75634 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.57356 0.00000 0.50369 80 6D 0 0.00000 0.00000 0.12647 0.00000 -0.12893 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.01764 -0.10784 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 -0.08384 0.00000 -0.25074 84 6D-2 0.00000 0.00000 0.00000 0.39097 0.00000 85 7 H 1S 0.00000 0.00000 0.00195 0.00000 0.12625 86 2S 0.00000 0.00000 0.66567 0.00000 -0.01944 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.45079 -0.46019 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.11476 0.00000 0.02363 90 8 H 1S -0.06443 0.10241 -0.17499 0.00000 0.05519 91 2S 0.16367 -0.25231 -0.35638 0.00000 -0.23183 92 3PX 0.00000 0.00000 0.00000 -0.00230 0.00000 93 3PY 0.28292 -0.04234 0.00545 0.00000 0.15420 94 3PZ 0.40819 0.01681 0.14963 0.00000 0.29029 95 9 H 1S 0.06443 -0.10241 -0.17499 0.00000 0.05519 96 2S -0.16367 0.25231 -0.35638 0.00000 -0.23183 97 3PX 0.00000 0.00000 0.00000 0.00230 0.00000 98 3PY 0.28292 -0.04234 -0.00545 0.00000 -0.15420 99 3PZ -0.40819 -0.01681 0.14963 0.00000 0.29029 100 10 H 1S -0.05338 0.04084 0.12109 0.00000 -0.07529 101 2S -0.04032 -0.23080 0.06624 0.00000 0.27844 102 3PX 0.00000 0.00000 0.00000 0.22877 0.00000 103 3PY 0.10495 0.04018 0.01669 0.00000 -0.01717 104 3PZ -0.17477 -0.23873 -0.20070 0.00000 -0.29560 105 11 H 1S 0.05338 -0.04084 0.12109 0.00000 -0.07529 106 2S 0.04032 0.23080 0.06624 0.00000 0.27844 107 3PX 0.00000 0.00000 0.00000 -0.22877 0.00000 108 3PY 0.10495 0.04018 -0.01669 0.00000 0.01717 109 3PZ 0.17477 0.23873 -0.20070 0.00000 -0.29560 91 92 93 94 95 (B2)--V (A2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 2.27421 2.27565 2.29470 2.36215 2.42896 1 1 C 1S 0.00000 0.00000 -0.08510 0.00000 0.00000 2 2S 0.00000 0.00000 -0.86997 0.00000 0.00000 3 3S 0.00000 0.00000 5.35146 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.03311 0.00000 5 4PY 0.14907 0.00000 0.00000 0.00000 -0.33344 6 4PZ 0.00000 0.00000 0.56942 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.05174 0.00000 8 5PY 0.10767 0.00000 0.00000 0.00000 -0.79944 9 5PZ 0.00000 0.00000 2.43761 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.43929 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.83357 0.00000 12 6D-1 0.04727 0.00000 0.00000 0.00000 -0.20808 13 6D+2 0.00000 0.00000 -0.46378 0.00000 0.00000 14 6D-2 0.00000 0.08361 0.00000 0.00000 0.00000 15 2 C 1S 0.05159 0.00000 0.05394 0.00000 -0.00130 16 2S 0.45100 0.00000 0.53651 0.00000 0.61306 17 3S -3.14729 0.00000 -3.74149 0.00000 0.37003 18 4PX 0.00000 -0.00429 0.00000 -0.09770 0.00000 19 4PY 0.22721 0.00000 0.43637 0.00000 0.00739 20 4PZ -0.40834 0.00000 -0.05421 0.00000 0.39284 21 5PX 0.00000 -0.00177 0.00000 0.06584 0.00000 22 5PY 0.85479 0.00000 1.76852 0.00000 -0.83598 23 5PZ -1.52255 0.00000 -0.29589 0.00000 -0.51007 24 6D 0 -0.20594 0.00000 -0.10817 0.00000 0.14675 25 6D+1 0.00000 0.48757 0.00000 -0.29097 0.00000 26 6D-1 0.18208 0.00000 0.04874 0.00000 0.24530 27 6D+2 0.35507 0.00000 0.40928 0.00000 -0.11177 28 6D-2 0.00000 -0.43348 0.00000 0.49176 0.00000 29 3 C 1S -0.05159 0.00000 0.05394 0.00000 0.00130 30 2S -0.45100 0.00000 0.53651 0.00000 -0.61306 31 3S 3.14729 0.00000 -3.74149 0.00000 -0.37003 32 4PX 0.00000 0.00429 0.00000 -0.09770 0.00000 33 4PY 0.22721 0.00000 -0.43637 0.00000 0.00739 34 4PZ 0.40834 0.00000 -0.05421 0.00000 -0.39284 35 5PX 0.00000 0.00177 0.00000 0.06584 0.00000 36 5PY 0.85479 0.00000 -1.76852 0.00000 -0.83598 37 5PZ 1.52255 0.00000 -0.29589 0.00000 0.51007 38 6D 0 0.20594 0.00000 -0.10817 0.00000 -0.14675 39 6D+1 0.00000 -0.48757 0.00000 -0.29097 0.00000 40 6D-1 0.18208 0.00000 -0.04874 0.00000 0.24530 41 6D+2 -0.35507 0.00000 0.40928 0.00000 0.11177 42 6D-2 0.00000 -0.43348 0.00000 -0.49176 0.00000 43 4 C 1S -0.07477 0.00000 -0.00936 0.00000 0.04323 44 2S -0.66202 0.00000 0.04328 0.00000 -0.33111 45 3S 3.66996 0.00000 1.12173 0.00000 -2.14541 46 4PX 0.00000 -0.03895 0.00000 0.01347 0.00000 47 4PY -0.22152 0.00000 -0.11231 0.00000 0.01102 48 4PZ -0.26748 0.00000 -0.13916 0.00000 -0.09881 49 5PX 0.00000 -0.02532 0.00000 -0.16703 0.00000 50 5PY -1.08108 0.00000 -0.22109 0.00000 1.43100 51 5PZ -1.55719 0.00000 -0.50463 0.00000 -1.06390 52 6D 0 0.46337 0.00000 0.02877 0.00000 -0.81536 53 6D+1 0.00000 0.45894 0.00000 -0.27021 0.00000 54 6D-1 0.15354 0.00000 -0.05651 0.00000 0.24740 55 6D+2 -0.38159 0.00000 -0.09427 0.00000 0.12971 56 6D-2 0.00000 0.46925 0.00000 0.19065 0.00000 57 5 C 1S 0.07477 0.00000 -0.00936 0.00000 -0.04323 58 2S 0.66202 0.00000 0.04328 0.00000 0.33111 59 3S -3.66996 0.00000 1.12173 0.00000 2.14541 60 4PX 0.00000 0.03895 0.00000 0.01347 0.00000 61 4PY -0.22152 0.00000 0.11231 0.00000 0.01102 62 4PZ 0.26748 0.00000 -0.13916 0.00000 0.09881 63 5PX 0.00000 0.02532 0.00000 -0.16703 0.00000 64 5PY -1.08108 0.00000 0.22109 0.00000 1.43100 65 5PZ 1.55719 0.00000 -0.50463 0.00000 1.06390 66 6D 0 -0.46337 0.00000 0.02877 0.00000 0.81536 67 6D+1 0.00000 -0.45894 0.00000 -0.27021 0.00000 68 6D-1 0.15354 0.00000 0.05651 0.00000 0.24740 69 6D+2 0.38159 0.00000 -0.09427 0.00000 -0.12971 70 6D-2 0.00000 0.46925 0.00000 -0.19065 0.00000 71 6 N 1S 0.00000 0.00000 0.00460 0.00000 0.00000 72 2S 0.00000 0.00000 -0.21245 0.00000 0.00000 73 3S 0.00000 0.00000 -0.12196 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 -0.03219 0.00000 75 4PY -0.12646 0.00000 0.00000 0.00000 0.09133 76 4PZ 0.00000 0.00000 0.13675 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.40820 0.00000 78 5PY -0.45339 0.00000 0.00000 0.00000 2.53785 79 5PZ 0.00000 0.00000 0.00740 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.16115 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 -0.53748 0.00000 82 6D-1 0.11909 0.00000 0.00000 0.00000 -0.26926 83 6D+2 0.00000 0.00000 0.05896 0.00000 0.00000 84 6D-2 0.00000 0.10726 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 -0.08293 0.00000 0.00000 86 2S 0.00000 0.00000 0.82422 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.60971 0.00000 88 3PY -0.09678 0.00000 0.00000 0.00000 -0.00753 89 3PZ 0.00000 0.00000 0.57937 0.00000 0.00000 90 8 H 1S 0.09287 0.00000 0.06201 0.00000 0.06053 91 2S -0.53555 0.00000 -0.53710 0.00000 0.02925 92 3PX 0.00000 0.47962 0.00000 -0.39952 0.00000 93 3PY 0.38667 0.00000 0.28929 0.00000 0.12204 94 3PZ -0.03591 0.00000 -0.29357 0.00000 -0.17618 95 9 H 1S -0.09287 0.00000 0.06201 0.00000 -0.06053 96 2S 0.53555 0.00000 -0.53710 0.00000 -0.02925 97 3PX 0.00000 -0.47962 0.00000 -0.39952 0.00000 98 3PY 0.38667 0.00000 -0.28929 0.00000 0.12204 99 3PZ 0.03591 0.00000 -0.29357 0.00000 0.17618 100 10 H 1S -0.07933 0.00000 -0.01103 0.00000 0.12708 101 2S 0.59278 0.00000 0.08165 0.00000 0.14171 102 3PX 0.00000 -0.47242 0.00000 0.03288 0.00000 103 3PY -0.25566 0.00000 -0.12867 0.00000 -0.55389 104 3PZ -0.23858 0.00000 0.07076 0.00000 0.23297 105 11 H 1S 0.07933 0.00000 -0.01103 0.00000 -0.12708 106 2S -0.59278 0.00000 0.08165 0.00000 -0.14171 107 3PX 0.00000 0.47242 0.00000 0.03288 0.00000 108 3PY -0.25566 0.00000 0.12867 0.00000 -0.55389 109 3PZ 0.23858 0.00000 0.07076 0.00000 -0.23297 96 97 98 99 100 (A1)--V (B1)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 2.54184 2.64935 2.73361 2.77409 2.79076 1 1 C 1S -0.00583 0.00000 -0.01913 0.00000 0.00000 2 2S 0.09780 0.00000 -0.51908 0.00000 0.00000 3 3S 0.53727 0.00000 0.41246 0.00000 0.00000 4 4PX 0.00000 0.10608 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.23366 0.00000 6 4PZ 0.06574 0.00000 0.70967 0.00000 0.00000 7 5PX 0.00000 0.08734 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.24107 0.00000 9 5PZ 0.09720 0.00000 0.68065 0.00000 0.00000 10 6D 0 0.08432 0.00000 -0.52554 0.00000 0.00000 11 6D+1 0.00000 0.42211 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.56052 0.00000 13 6D+2 0.01651 0.00000 -0.31019 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.37158 15 2 C 1S 0.00032 0.00000 0.01357 -0.07206 0.00000 16 2S 0.01385 0.00000 -0.55575 -0.26218 0.00000 17 3S 0.37533 0.00000 -0.90886 3.22912 0.00000 18 4PX 0.00000 -0.03884 0.00000 0.00000 -0.04850 19 4PY 0.02776 0.00000 -0.50130 0.72297 0.00000 20 4PZ -0.01230 0.00000 0.42061 -0.08952 0.00000 21 5PX 0.00000 -0.10734 0.00000 0.00000 -0.02942 22 5PY 0.19896 0.00000 -0.23242 -0.21506 0.00000 23 5PZ 0.29810 0.00000 0.36988 0.82760 0.00000 24 6D 0 0.03519 0.00000 0.02622 0.24412 0.00000 25 6D+1 0.00000 -0.17356 0.00000 0.00000 -0.38978 26 6D-1 -0.06993 0.00000 0.25693 -0.04104 0.00000 27 6D+2 0.07636 0.00000 0.39387 -0.50604 0.00000 28 6D-2 0.00000 0.44754 0.00000 0.00000 -0.22123 29 3 C 1S 0.00032 0.00000 0.01357 0.07206 0.00000 30 2S 0.01385 0.00000 -0.55575 0.26218 0.00000 31 3S 0.37533 0.00000 -0.90886 -3.22912 0.00000 32 4PX 0.00000 -0.03884 0.00000 0.00000 0.04850 33 4PY -0.02776 0.00000 0.50130 0.72297 0.00000 34 4PZ -0.01230 0.00000 0.42061 0.08952 0.00000 35 5PX 0.00000 -0.10734 0.00000 0.00000 0.02942 36 5PY -0.19896 0.00000 0.23242 -0.21506 0.00000 37 5PZ 0.29810 0.00000 0.36988 -0.82760 0.00000 38 6D 0 0.03519 0.00000 0.02622 -0.24412 0.00000 39 6D+1 0.00000 -0.17356 0.00000 0.00000 0.38978 40 6D-1 0.06993 0.00000 -0.25693 -0.04104 0.00000 41 6D+2 0.07636 0.00000 0.39387 0.50604 0.00000 42 6D-2 0.00000 -0.44754 0.00000 0.00000 -0.22123 43 4 C 1S -0.00365 0.00000 -0.00483 0.04868 0.00000 44 2S 0.12648 0.00000 -0.10750 0.42393 0.00000 45 3S -0.51236 0.00000 -0.34214 -1.87700 0.00000 46 4PX 0.00000 0.10624 0.00000 0.00000 -0.07499 47 4PY 0.78736 0.00000 -0.03339 -0.10687 0.00000 48 4PZ 0.17132 0.00000 -0.05286 0.23893 0.00000 49 5PX 0.00000 0.19529 0.00000 0.00000 -0.02153 50 5PY 0.50437 0.00000 0.18289 0.36132 0.00000 51 5PZ 0.54677 0.00000 0.12951 1.46297 0.00000 52 6D 0 0.13668 0.00000 0.06139 -0.05728 0.00000 53 6D+1 0.00000 -0.12079 0.00000 0.00000 -0.55093 54 6D-1 0.30028 0.00000 -0.16663 0.36701 0.00000 55 6D+2 0.04828 0.00000 -0.00872 0.28688 0.00000 56 6D-2 0.00000 -0.60233 0.00000 0.00000 0.40595 57 5 C 1S -0.00365 0.00000 -0.00483 -0.04868 0.00000 58 2S 0.12648 0.00000 -0.10750 -0.42393 0.00000 59 3S -0.51236 0.00000 -0.34214 1.87700 0.00000 60 4PX 0.00000 0.10624 0.00000 0.00000 0.07499 61 4PY -0.78736 0.00000 0.03339 -0.10687 0.00000 62 4PZ 0.17132 0.00000 -0.05286 -0.23893 0.00000 63 5PX 0.00000 0.19529 0.00000 0.00000 0.02153 64 5PY -0.50437 0.00000 -0.18289 0.36132 0.00000 65 5PZ 0.54677 0.00000 0.12951 -1.46297 0.00000 66 6D 0 0.13668 0.00000 0.06139 0.05728 0.00000 67 6D+1 0.00000 -0.12079 0.00000 0.00000 0.55093 68 6D-1 -0.30028 0.00000 0.16663 0.36701 0.00000 69 6D+2 0.04828 0.00000 -0.00872 -0.28688 0.00000 70 6D-2 0.00000 0.60233 0.00000 0.00000 0.40595 71 6 N 1S -0.04169 0.00000 -0.01017 0.00000 0.00000 72 2S -0.45188 0.00000 -0.35849 0.00000 0.00000 73 3S 1.73316 0.00000 0.59933 0.00000 0.00000 74 4PX 0.00000 -0.02704 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.46181 0.00000 76 4PZ -0.05443 0.00000 0.10893 0.00000 0.00000 77 5PX 0.00000 -0.48745 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 -0.74451 0.00000 79 5PZ -0.99065 0.00000 -0.33443 0.00000 0.00000 80 6D 0 0.52903 0.00000 0.17718 0.00000 0.00000 81 6D+1 0.00000 0.86744 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.21812 0.00000 83 6D+2 -0.49047 0.00000 -0.02477 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 1.07575 85 7 H 1S -0.09492 0.00000 0.83956 0.00000 0.00000 86 2S 0.03590 0.00000 0.42912 0.00000 0.00000 87 3PX 0.00000 0.21676 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.39182 0.00000 89 3PZ -0.04375 0.00000 0.86459 0.00000 0.00000 90 8 H 1S -0.07406 0.00000 0.91144 -0.75786 0.00000 91 2S -0.04905 0.00000 0.45717 -0.20093 0.00000 92 3PX 0.00000 -0.26679 0.00000 0.00000 0.03237 93 3PY 0.04184 0.00000 -0.84970 0.58611 0.00000 94 3PZ -0.01305 0.00000 0.38829 -0.43838 0.00000 95 9 H 1S -0.07406 0.00000 0.91144 0.75786 0.00000 96 2S -0.04905 0.00000 0.45717 0.20093 0.00000 97 3PX 0.00000 -0.26679 0.00000 0.00000 -0.03237 98 3PY -0.04184 0.00000 0.84970 0.58611 0.00000 99 3PZ -0.01305 0.00000 0.38829 0.43838 0.00000 100 10 H 1S -0.57599 0.00000 0.11903 -0.13581 0.00000 101 2S -0.46761 0.00000 -0.06650 -0.28206 0.00000 102 3PX 0.00000 0.28661 0.00000 0.00000 0.00902 103 3PY 0.75235 0.00000 -0.10246 0.18166 0.00000 104 3PZ 0.28915 0.00000 -0.06450 -0.17153 0.00000 105 11 H 1S -0.57599 0.00000 0.11903 0.13581 0.00000 106 2S -0.46761 0.00000 -0.06650 0.28206 0.00000 107 3PX 0.00000 0.28661 0.00000 0.00000 -0.00902 108 3PY -0.75235 0.00000 0.10246 0.18166 0.00000 109 3PZ 0.28915 0.00000 -0.06450 0.17153 0.00000 101 102 103 104 105 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.80519 2.82216 2.91121 3.05154 3.09415 1 1 C 1S -0.13075 0.00000 -0.00794 0.00000 0.04308 2 2S -0.29427 0.00000 -0.78262 0.00000 0.71880 3 3S 7.51056 0.00000 -1.95000 0.00000 -2.56688 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.34269 0.00000 -0.52573 0.00000 6 4PZ -0.66072 0.00000 -0.29332 0.00000 -0.23718 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.31341 0.00000 2.14635 0.00000 9 5PZ 2.58233 0.00000 -1.35185 0.00000 -1.49253 10 6D 0 0.35679 0.00000 -0.04928 0.00000 0.76232 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.21840 0.00000 -1.26598 0.00000 13 6D+2 -0.94495 0.00000 0.21769 0.00000 0.41052 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.07851 0.03898 -0.06872 0.03352 -0.01860 16 2S 0.13735 0.67282 -0.40742 0.54782 0.01209 17 3S -5.29264 -1.45304 3.84971 -0.71921 2.17592 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.09708 0.31147 -0.02562 -0.36676 -0.18468 20 4PZ 0.21897 -0.14691 -0.20760 -0.32825 0.01937 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 2.26354 0.60812 -0.81546 1.04831 -1.29435 23 5PZ -0.62654 -0.64695 1.35188 1.57640 0.41240 24 6D 0 -0.73789 -0.20814 -0.15269 -0.79073 0.57895 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.07972 -0.48192 0.62801 0.38668 -0.13809 27 6D+2 0.24761 -0.04298 -0.53179 -0.40382 0.21992 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.07851 -0.03898 -0.06872 -0.03352 -0.01860 30 2S 0.13735 -0.67282 -0.40742 -0.54782 0.01209 31 3S -5.29264 1.45304 3.84971 0.71921 2.17592 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.09708 0.31147 0.02562 -0.36676 0.18468 34 4PZ 0.21897 0.14691 -0.20760 0.32825 0.01937 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -2.26354 0.60812 0.81546 1.04831 1.29435 37 5PZ -0.62654 0.64695 1.35188 -1.57640 0.41240 38 6D 0 -0.73789 0.20814 -0.15269 0.79073 0.57895 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.07972 -0.48192 -0.62801 0.38668 0.13809 41 6D+2 0.24761 0.04298 -0.53179 0.40382 0.21992 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00008 -0.03189 0.05772 0.03868 0.00672 44 2S 0.25720 0.18142 -0.09118 0.79553 -0.74488 45 3S 1.82832 1.48699 -3.73600 -0.51709 -2.29676 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.01542 0.67712 -0.02767 -0.23005 -0.16053 48 4PZ -0.50684 0.22436 -0.39568 -0.21369 -0.10103 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.63113 0.28386 0.30886 -0.84881 0.71130 51 5PZ -0.91212 -0.63841 1.20716 1.22423 0.22387 52 6D 0 0.08755 -0.17425 0.28159 0.14670 -0.19953 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.18662 0.26142 0.36359 0.12841 -0.63962 55 6D+2 -0.02148 -0.53237 0.75960 0.10846 0.31846 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00008 0.03189 0.05772 -0.03868 0.00672 58 2S 0.25720 -0.18142 -0.09118 -0.79553 -0.74488 59 3S 1.82832 -1.48699 -3.73600 0.51709 -2.29676 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.01542 0.67712 0.02767 -0.23005 0.16053 62 4PZ -0.50684 -0.22436 -0.39568 0.21369 -0.10103 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.63113 0.28386 -0.30886 -0.84881 -0.71130 65 5PZ -0.91212 0.63841 1.20716 -1.22423 0.22387 66 6D 0 0.08755 0.17425 0.28159 -0.14670 -0.19953 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.18662 0.26142 -0.36359 0.12841 0.63962 69 6D+2 -0.02148 0.53237 0.75960 -0.10846 0.31846 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00240 0.00000 -0.05248 0.00000 -0.07412 72 2S -0.11409 0.00000 0.04487 0.00000 -1.19810 73 3S -0.59147 0.00000 2.27522 0.00000 3.21159 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.14656 0.00000 0.23077 0.00000 76 4PZ 0.04419 0.00000 -0.32532 0.00000 0.13945 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.55127 0.00000 -1.49619 0.00000 79 5PZ 0.27663 0.00000 -1.20698 0.00000 -1.15301 80 6D 0 0.05063 0.00000 0.27635 0.00000 0.34674 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.08462 0.00000 0.46448 0.00000 83 6D+2 -0.16372 0.00000 -0.45248 0.00000 -0.39106 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.88118 0.00000 0.04338 0.00000 -0.72984 86 2S 0.09063 0.00000 -0.23208 0.00000 -0.40759 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.26536 0.00000 -0.72171 0.00000 89 3PZ -0.95544 0.00000 0.21410 0.00000 -0.51471 90 8 H 1S 0.16447 -0.54256 -0.10819 -0.07357 0.17796 91 2S -0.32874 -0.35156 0.14040 -0.00792 0.31178 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.39679 0.50817 -0.09177 -0.18556 0.12812 94 3PZ -0.14485 -0.20639 -0.40284 -0.50913 0.33386 95 9 H 1S 0.16447 0.54256 -0.10819 0.07357 0.17796 96 2S -0.32874 0.35156 0.14040 0.00792 0.31178 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.39679 0.50817 0.09177 -0.18556 -0.12812 99 3PZ -0.14485 0.20639 -0.40284 0.50913 0.33386 100 10 H 1S 0.14863 -0.87303 0.53047 0.03635 0.78273 101 2S 0.19367 -0.27765 0.12361 -0.00226 0.10330 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.13267 0.59510 -0.17164 0.11118 -0.66347 104 3PZ 0.11423 0.67425 -0.61640 -0.12723 -0.25306 105 11 H 1S 0.14863 0.87303 0.53047 -0.03635 0.78273 106 2S 0.19367 0.27765 0.12361 0.00226 0.10330 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.13267 0.59510 0.17164 0.11118 0.66347 109 3PZ 0.11423 -0.67425 -0.61640 0.12723 -0.25306 106 107 108 109 (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.21995 3.27232 3.30283 3.91263 1 1 C 1S 0.00000 0.03426 0.00000 -0.04110 2 2S 0.00000 -0.06140 0.00000 -0.16745 3 3S 0.00000 -2.09351 0.00000 1.45257 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY -0.31558 0.00000 -0.34672 0.00000 6 4PZ 0.00000 0.38923 0.00000 -0.38348 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY -0.05174 0.00000 -0.00231 0.00000 9 5PZ 0.00000 -0.28828 0.00000 0.24923 10 6D 0 0.00000 -0.86869 0.00000 1.53789 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.39574 0.00000 0.23902 0.00000 13 6D+2 0.00000 -0.10610 0.00000 0.58601 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.02139 -0.01594 0.01639 0.03890 16 2S -0.16155 0.25713 -0.24406 0.20345 17 3S 0.53241 1.48008 -0.91530 -1.43726 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY 0.04275 0.20155 -0.29710 -0.35526 20 4PZ -0.36768 0.28762 0.26761 0.17798 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY -0.19626 -0.58441 -0.19007 0.07787 23 5PZ 0.10805 0.11598 -0.05165 -0.11845 24 6D 0 -0.34157 -0.07039 0.21099 0.63742 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.18598 -0.33919 1.02007 1.24697 27 6D+2 -0.35249 -0.30857 0.45860 0.63794 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.02139 -0.01594 -0.01639 0.03890 30 2S 0.16155 0.25713 0.24406 0.20345 31 3S -0.53241 1.48008 0.91530 -1.43726 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY 0.04275 -0.20155 -0.29710 0.35526 34 4PZ 0.36768 0.28762 -0.26761 0.17798 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY -0.19626 0.58441 -0.19007 -0.07787 37 5PZ -0.10805 0.11598 0.05165 -0.11845 38 6D 0 0.34157 -0.07039 -0.21099 0.63742 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.18598 0.33919 1.02007 -1.24697 41 6D+2 0.35249 -0.30857 -0.45860 0.63794 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.02239 0.03212 -0.02359 -0.00084 44 2S -0.26024 -0.24266 0.08708 -0.08289 45 3S -1.26578 -1.52178 0.91966 0.63098 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY 0.46087 0.33507 0.40324 0.17758 48 4PZ -0.47230 -0.20163 0.28433 0.19053 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY 0.48794 0.72294 0.22275 0.19391 51 5PZ -0.32211 0.01632 -0.07580 -0.23168 52 6D 0 0.56830 -0.66622 0.00408 -0.39375 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.37718 0.19263 1.13367 1.13317 55 6D+2 0.51188 -0.03281 -0.34186 -0.24214 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 C 1S -0.02239 0.03212 0.02359 -0.00084 58 2S 0.26024 -0.24266 -0.08708 -0.08289 59 3S 1.26578 -1.52178 -0.91966 0.63098 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.46087 -0.33507 0.40324 -0.17758 62 4PZ 0.47230 -0.20163 -0.28433 0.19053 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.48794 -0.72294 0.22275 -0.19391 65 5PZ 0.32211 0.01632 0.07580 -0.23168 66 6D 0 -0.56830 -0.66622 -0.00408 -0.39375 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.37718 -0.19263 1.13367 -1.13317 69 6D+2 -0.51188 -0.03281 0.34186 -0.24214 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.06936 0.00000 -0.00117 72 2S 0.00000 -0.66905 0.00000 0.38904 73 3S 0.00000 2.86559 0.00000 0.32925 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY 0.34046 0.00000 0.41053 0.00000 76 4PZ 0.00000 0.02281 0.00000 -0.08005 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY 1.48427 0.00000 0.14827 0.00000 79 5PZ 0.00000 -0.52186 0.00000 0.26132 80 6D 0 0.00000 -0.62700 0.00000 -0.69842 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 -1.29339 0.00000 -0.10638 0.00000 83 6D+2 0.00000 -0.89029 0.00000 -0.50401 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.89264 0.00000 -1.15525 86 2S 0.00000 0.15825 0.00000 -0.05302 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY -0.14499 0.00000 0.19705 0.00000 89 3PZ 0.00000 0.61885 0.00000 -0.68825 90 8 H 1S -0.19389 -0.42709 1.00985 1.10681 91 2S -0.03656 0.02464 0.19643 0.07964 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY 0.05397 0.26634 -0.66788 -0.55967 94 3PZ -0.26507 -0.20627 0.20331 0.31931 95 9 H 1S 0.19389 -0.42709 -1.00985 1.10681 96 2S 0.03656 0.02464 -0.19643 0.07964 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY 0.05397 -0.26634 -0.66788 0.55967 99 3PZ 0.26507 -0.20627 -0.20331 0.31931 100 10 H 1S 0.11538 -0.05416 -1.03653 -0.76106 101 2S -0.00218 -0.02505 -0.22335 -0.07761 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY 0.13030 -0.20222 0.68975 0.36784 104 3PZ -0.28443 0.27036 0.24657 0.22704 105 11 H 1S -0.11538 -0.05416 1.03653 -0.76106 106 2S 0.00218 -0.02505 0.22335 -0.07761 107 3PX 0.00000 0.00000 0.00000 0.00000 108 3PY 0.13030 0.20222 0.68975 -0.36784 109 3PZ 0.28443 0.27036 -0.24657 0.22704 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.06292 2 2S -0.11186 0.29894 3 3S -0.12362 0.20919 0.18480 4 4PX 0.00000 0.00000 0.00000 0.27665 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42217 6 4PZ -0.00330 0.01505 -0.02487 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.19265 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.14119 9 5PZ -0.01364 0.02391 0.01567 0.00000 0.00000 10 6D 0 0.00030 0.00112 0.00426 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.01577 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.03143 13 6D+2 0.00431 -0.01073 -0.00449 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01615 -0.03328 0.00062 0.00000 -0.06481 16 2S -0.03253 0.06144 0.01022 0.00000 0.13296 17 3S -0.00298 0.01243 -0.01832 0.00000 0.09248 18 4PX 0.00000 0.00000 0.00000 0.19552 0.00000 19 4PY 0.06304 -0.13185 -0.10069 0.00000 -0.22736 20 4PZ 0.03944 -0.08206 -0.04396 0.00000 -0.15183 21 5PX 0.00000 0.00000 0.00000 0.14068 0.00000 22 5PY 0.01366 -0.03556 -0.01218 0.00000 -0.10124 23 5PZ 0.01300 -0.02931 -0.00847 0.00000 -0.05031 24 6D 0 0.00190 -0.00466 -0.00296 0.00000 0.00335 25 6D+1 0.00000 0.00000 0.00000 -0.00641 0.00000 26 6D-1 -0.00777 0.01565 0.01399 0.00000 0.02187 27 6D+2 0.00508 -0.00900 -0.00430 0.00000 -0.00214 28 6D-2 0.00000 0.00000 0.00000 -0.01709 0.00000 29 3 C 1S 0.01615 -0.03328 0.00062 0.00000 0.06481 30 2S -0.03253 0.06144 0.01022 0.00000 -0.13296 31 3S -0.00298 0.01243 -0.01832 0.00000 -0.09248 32 4PX 0.00000 0.00000 0.00000 0.19552 0.00000 33 4PY -0.06304 0.13185 0.10069 0.00000 -0.22736 34 4PZ 0.03944 -0.08206 -0.04396 0.00000 0.15183 35 5PX 0.00000 0.00000 0.00000 0.14068 0.00000 36 5PY -0.01366 0.03556 0.01218 0.00000 -0.10124 37 5PZ 0.01300 -0.02931 -0.00847 0.00000 0.05031 38 6D 0 0.00190 -0.00466 -0.00296 0.00000 -0.00335 39 6D+1 0.00000 0.00000 0.00000 -0.00641 0.00000 40 6D-1 0.00777 -0.01565 -0.01399 0.00000 0.02187 41 6D+2 0.00508 -0.00900 -0.00430 0.00000 0.00214 42 6D-2 0.00000 0.00000 0.00000 0.01709 0.00000 43 4 C 1S -0.00332 0.00536 0.02689 0.00000 0.00738 44 2S 0.00614 -0.01145 -0.03756 0.00000 -0.01990 45 3S 0.00489 -0.00893 -0.00723 0.00000 -0.02044 46 4PX 0.00000 0.00000 0.00000 0.00737 0.00000 47 4PY -0.00334 0.00467 0.04842 0.00000 0.00878 48 4PZ -0.01302 0.03168 0.02189 0.00000 0.03461 49 5PX 0.00000 0.00000 0.00000 -0.01919 0.00000 50 5PY -0.00677 0.01435 0.00544 0.00000 0.01736 51 5PZ -0.00635 0.01300 0.01303 0.00000 0.01151 52 6D 0 -0.00036 0.00053 0.00437 0.00000 0.00111 53 6D+1 0.00000 0.00000 0.00000 -0.01683 0.00000 54 6D-1 -0.00360 0.00775 0.00601 0.00000 0.01533 55 6D+2 -0.00096 0.00116 0.00605 0.00000 0.00021 56 6D-2 0.00000 0.00000 0.00000 0.00735 0.00000 57 5 C 1S -0.00332 0.00536 0.02689 0.00000 -0.00738 58 2S 0.00614 -0.01145 -0.03756 0.00000 0.01990 59 3S 0.00489 -0.00893 -0.00723 0.00000 0.02044 60 4PX 0.00000 0.00000 0.00000 0.00737 0.00000 61 4PY 0.00334 -0.00467 -0.04842 0.00000 0.00878 62 4PZ -0.01302 0.03168 0.02189 0.00000 -0.03461 63 5PX 0.00000 0.00000 0.00000 -0.01919 0.00000 64 5PY 0.00677 -0.01435 -0.00544 0.00000 0.01736 65 5PZ -0.00635 0.01300 0.01303 0.00000 -0.01151 66 6D 0 -0.00036 0.00053 0.00437 0.00000 -0.00111 67 6D+1 0.00000 0.00000 0.00000 -0.01683 0.00000 68 6D-1 0.00360 -0.00775 -0.00601 0.00000 0.01533 69 6D+2 -0.00096 0.00116 0.00605 0.00000 -0.00021 70 6D-2 0.00000 0.00000 0.00000 -0.00735 0.00000 71 6 N 1S -0.00190 0.00077 0.01505 0.00000 0.00000 72 2S 0.00312 -0.00213 -0.00366 0.00000 0.00000 73 3S -0.00117 0.00575 0.00628 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 -0.11047 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.01778 76 4PZ -0.00776 0.01115 0.12276 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 -0.10033 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 -0.00616 79 5PZ -0.00269 0.00237 0.08733 0.00000 0.00000 80 6D 0 0.00115 -0.00244 -0.00704 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00446 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00161 83 6D+2 0.00067 -0.00177 0.00107 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.08019 0.15130 0.14006 0.00000 0.00000 86 2S -0.01203 0.02455 0.03425 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.01006 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.01074 89 3PZ -0.01132 0.01986 0.01588 0.00000 0.00000 90 8 H 1S 0.01462 -0.03241 -0.05990 0.00000 -0.05458 91 2S 0.00939 -0.01779 -0.03151 0.00000 -0.04637 92 3PX 0.00000 0.00000 0.00000 0.00697 0.00000 93 3PY 0.00053 -0.00131 0.00171 0.00000 -0.00464 94 3PZ 0.00147 -0.00295 -0.00328 0.00000 -0.00320 95 9 H 1S 0.01462 -0.03241 -0.05990 0.00000 0.05458 96 2S 0.00939 -0.01779 -0.03151 0.00000 0.04637 97 3PX 0.00000 0.00000 0.00000 0.00697 0.00000 98 3PY -0.00053 0.00131 -0.00171 0.00000 -0.00464 99 3PZ 0.00147 -0.00295 -0.00328 0.00000 0.00320 100 10 H 1S -0.00746 0.01730 0.01863 0.00000 0.02904 101 2S -0.00382 0.00926 0.01000 0.00000 0.02730 102 3PX 0.00000 0.00000 0.00000 0.00041 0.00000 103 3PY -0.00010 0.00013 0.00056 0.00000 0.00100 104 3PZ 0.00016 -0.00023 -0.00179 0.00000 -0.00017 105 11 H 1S -0.00746 0.01730 0.01863 0.00000 -0.02904 106 2S -0.00382 0.00926 0.01000 0.00000 -0.02730 107 3PX 0.00000 0.00000 0.00000 0.00041 0.00000 108 3PY 0.00010 -0.00013 -0.00056 0.00000 0.00100 109 3PZ 0.00016 -0.00023 -0.00179 0.00000 0.00017 6 7 8 9 10 6 4PZ 0.39592 7 5PX 0.00000 0.13541 8 5PY 0.00000 0.00000 0.04988 9 5PZ 0.13394 0.00000 0.00000 0.05278 10 6D 0 -0.02061 0.00000 0.00000 -0.00750 0.00278 11 6D+1 0.00000 0.01071 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00981 0.00000 0.00000 13 6D+2 -0.01493 0.00000 0.00000 -0.00556 0.00174 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.03745 0.00000 -0.01817 -0.00141 0.00234 16 2S 0.07605 0.00000 0.04267 0.00991 -0.00536 17 3S 0.07506 0.00000 0.02783 0.00842 -0.00579 18 4PX 0.00000 0.13258 0.00000 0.00000 0.00000 19 4PY -0.13296 0.00000 -0.06947 -0.05807 -0.00319 20 4PZ -0.07412 0.00000 -0.05888 -0.04581 0.01879 21 5PX 0.00000 0.09689 0.00000 0.00000 0.00000 22 5PY -0.05533 0.00000 -0.03088 -0.01933 0.00041 23 5PZ -0.01627 0.00000 -0.01886 -0.01340 0.00741 24 6D 0 -0.01769 0.00000 0.00074 -0.00808 0.00198 25 6D+1 0.00000 -0.00522 0.00000 0.00000 0.00000 26 6D-1 -0.00094 0.00000 0.00823 0.00146 0.00072 27 6D+2 -0.01339 0.00000 -0.00093 -0.00514 0.00110 28 6D-2 0.00000 -0.01185 0.00000 0.00000 0.00000 29 3 C 1S -0.03745 0.00000 0.01817 -0.00141 0.00234 30 2S 0.07605 0.00000 -0.04267 0.00991 -0.00536 31 3S 0.07506 0.00000 -0.02783 0.00842 -0.00579 32 4PX 0.00000 0.13258 0.00000 0.00000 0.00000 33 4PY 0.13296 0.00000 -0.06947 0.05807 0.00319 34 4PZ -0.07412 0.00000 0.05888 -0.04581 0.01879 35 5PX 0.00000 0.09689 0.00000 0.00000 0.00000 36 5PY 0.05533 0.00000 -0.03088 0.01933 -0.00041 37 5PZ -0.01627 0.00000 0.01886 -0.01340 0.00741 38 6D 0 -0.01769 0.00000 -0.00074 -0.00808 0.00198 39 6D+1 0.00000 -0.00522 0.00000 0.00000 0.00000 40 6D-1 0.00094 0.00000 0.00823 -0.00146 -0.00072 41 6D+2 -0.01339 0.00000 0.00093 -0.00514 0.00110 42 6D-2 0.00000 0.01185 0.00000 0.00000 0.00000 43 4 C 1S 0.00986 0.00000 0.00739 0.01742 -0.00264 44 2S -0.02074 0.00000 -0.01083 -0.02686 0.00628 45 3S -0.05531 0.00000 -0.01053 -0.02453 0.00611 46 4PX 0.00000 -0.00758 0.00000 0.00000 0.00000 47 4PY 0.00497 0.00000 0.02513 0.01403 0.00094 48 4PZ 0.03728 0.00000 0.01836 0.03282 -0.01293 49 5PX 0.00000 -0.02159 0.00000 0.00000 0.00000 50 5PY 0.01210 0.00000 0.01501 0.00617 -0.00163 51 5PZ 0.03678 0.00000 0.00683 0.01838 -0.00441 52 6D 0 0.00341 0.00000 -0.00050 0.00041 0.00056 53 6D+1 0.00000 -0.01211 0.00000 0.00000 0.00000 54 6D-1 0.00701 0.00000 0.00687 0.00415 0.00040 55 6D+2 0.00044 0.00000 -0.00011 0.00113 0.00034 56 6D-2 0.00000 0.00657 0.00000 0.00000 0.00000 57 5 C 1S 0.00986 0.00000 -0.00739 0.01742 -0.00264 58 2S -0.02074 0.00000 0.01083 -0.02686 0.00628 59 3S -0.05531 0.00000 0.01053 -0.02453 0.00611 60 4PX 0.00000 -0.00758 0.00000 0.00000 0.00000 61 4PY -0.00497 0.00000 0.02513 -0.01403 -0.00094 62 4PZ 0.03728 0.00000 -0.01836 0.03282 -0.01293 63 5PX 0.00000 -0.02159 0.00000 0.00000 0.00000 64 5PY -0.01210 0.00000 0.01501 -0.00617 0.00163 65 5PZ 0.03678 0.00000 -0.00683 0.01838 -0.00441 66 6D 0 0.00341 0.00000 0.00050 0.00041 0.00056 67 6D+1 0.00000 -0.01211 0.00000 0.00000 0.00000 68 6D-1 -0.00701 0.00000 0.00687 -0.00415 -0.00040 69 6D+2 0.00044 0.00000 0.00011 0.00113 0.00034 70 6D-2 0.00000 -0.00657 0.00000 0.00000 0.00000 71 6 N 1S 0.00355 0.00000 0.00000 0.01262 0.00189 72 2S -0.00666 0.00000 0.00000 -0.01430 -0.00350 73 3S -0.00271 0.00000 0.00000 -0.01225 -0.00481 74 4PX 0.00000 -0.09702 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.02526 0.00000 0.00000 76 4PZ 0.02290 0.00000 0.00000 0.02608 0.00205 77 5PX 0.00000 -0.08420 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.01017 0.00000 0.00000 79 5PZ 0.00530 0.00000 0.00000 0.01125 0.00368 80 6D 0 -0.00239 0.00000 0.00000 -0.00252 0.00035 81 6D+1 0.00000 0.00457 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00267 0.00000 0.00000 83 6D+2 -0.00101 0.00000 0.00000 -0.00014 0.00025 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.33913 0.00000 0.00000 -0.10568 0.02107 86 2S -0.12831 0.00000 0.00000 -0.04231 0.00977 87 3PX 0.00000 0.00703 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00348 0.00000 0.00000 89 3PZ -0.02185 0.00000 0.00000 -0.00605 0.00111 90 8 H 1S -0.00805 0.00000 -0.01208 -0.01403 -0.01434 91 2S 0.01076 0.00000 -0.01418 0.00006 -0.00610 92 3PX 0.00000 0.00475 0.00000 0.00000 0.00000 93 3PY -0.00144 0.00000 -0.00213 0.00025 0.00105 94 3PZ -0.00536 0.00000 -0.00105 -0.00296 -0.00001 95 9 H 1S -0.00805 0.00000 0.01208 -0.01403 -0.01434 96 2S 0.01076 0.00000 0.01418 0.00006 -0.00610 97 3PX 0.00000 0.00475 0.00000 0.00000 0.00000 98 3PY 0.00144 0.00000 -0.00213 -0.00025 -0.00105 99 3PZ -0.00536 0.00000 0.00105 -0.00296 -0.00001 100 10 H 1S 0.02022 0.00000 0.02733 0.01399 -0.00243 101 2S 0.01450 0.00000 0.01579 0.00968 -0.00155 102 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 103 3PY 0.00007 0.00000 -0.00050 0.00016 0.00018 104 3PZ 0.00007 0.00000 -0.00068 0.00009 -0.00027 105 11 H 1S 0.02022 0.00000 -0.02733 0.01399 -0.00243 106 2S 0.01450 0.00000 -0.01579 0.00968 -0.00155 107 3PX 0.00000 -0.00013 0.00000 0.00000 0.00000 108 3PY -0.00007 0.00000 -0.00050 -0.00016 -0.00018 109 3PZ 0.00007 0.00000 0.00068 0.00009 -0.00027 11 12 13 14 15 11 6D+1 0.00096 12 6D-1 0.00000 0.00319 13 6D+2 0.00000 0.00000 0.00163 14 6D-2 0.00000 0.00000 0.00000 0.00202 15 2 C 1S 0.00000 -0.00784 0.00512 0.00000 2.06287 16 2S 0.00000 0.01560 -0.00887 0.00000 -0.10900 17 3S 0.00000 0.01130 -0.00704 0.00000 -0.13537 18 4PX 0.01193 0.00000 0.00000 0.01822 0.00000 19 4PY 0.00000 -0.02044 0.00241 0.00000 0.00206 20 4PZ 0.00000 -0.00054 0.01347 0.00000 -0.00235 21 5PX 0.00825 0.00000 0.00000 0.01498 0.00000 22 5PY 0.00000 -0.00940 0.00146 0.00000 0.01266 23 5PZ 0.00000 0.00004 0.00493 0.00000 -0.01191 24 6D 0 0.00000 0.00107 0.00135 0.00000 -0.00310 25 6D+1 -0.00020 0.00000 0.00000 0.00121 0.00000 26 6D-1 0.00000 0.00161 -0.00003 0.00000 -0.00182 27 6D+2 0.00000 0.00008 0.00109 0.00000 0.00240 28 6D-2 -0.00099 0.00000 0.00000 -0.00020 0.00000 29 3 C 1S 0.00000 0.00784 0.00512 0.00000 -0.00288 30 2S 0.00000 -0.01560 -0.00887 0.00000 0.00605 31 3S 0.00000 -0.01130 -0.00704 0.00000 -0.00629 32 4PX 0.01193 0.00000 0.00000 -0.01822 0.00000 33 4PY 0.00000 -0.02044 -0.00241 0.00000 0.01228 34 4PZ 0.00000 0.00054 0.01347 0.00000 -0.00321 35 5PX 0.00825 0.00000 0.00000 -0.01498 0.00000 36 5PY 0.00000 -0.00940 -0.00146 0.00000 0.00686 37 5PZ 0.00000 -0.00004 0.00493 0.00000 -0.00224 38 6D 0 0.00000 -0.00107 0.00135 0.00000 0.00296 39 6D+1 -0.00020 0.00000 0.00000 -0.00121 0.00000 40 6D-1 0.00000 0.00161 0.00003 0.00000 -0.00148 41 6D+2 0.00000 -0.00008 0.00109 0.00000 0.00150 42 6D-2 0.00099 0.00000 0.00000 -0.00020 0.00000 43 4 C 1S 0.00000 -0.00205 -0.00243 0.00000 0.01648 44 2S 0.00000 0.00437 0.00455 0.00000 -0.03363 45 3S 0.00000 0.00262 0.00486 0.00000 0.00314 46 4PX 0.00321 0.00000 0.00000 0.01769 0.00000 47 4PY 0.00000 -0.00105 0.00131 0.00000 -0.00114 48 4PZ 0.00000 -0.00872 -0.00578 0.00000 0.07516 49 5PX 0.00071 0.00000 0.00000 0.01357 0.00000 50 5PY 0.00000 -0.00029 -0.00096 0.00000 -0.00113 51 5PZ 0.00000 -0.00267 -0.00256 0.00000 0.01015 52 6D 0 0.00000 0.00086 0.00003 0.00000 -0.00960 53 6D+1 -0.00087 0.00000 0.00000 -0.00119 0.00000 54 6D-1 0.00000 0.00119 0.00008 0.00000 0.00092 55 6D+2 0.00000 0.00027 0.00006 0.00000 -0.00219 56 6D-2 0.00010 0.00000 0.00000 -0.00016 0.00000 57 5 C 1S 0.00000 0.00205 -0.00243 0.00000 -0.00303 58 2S 0.00000 -0.00437 0.00455 0.00000 0.00578 59 3S 0.00000 -0.00262 0.00486 0.00000 0.01062 60 4PX 0.00321 0.00000 0.00000 -0.01769 0.00000 61 4PY 0.00000 -0.00105 -0.00131 0.00000 0.00714 62 4PZ 0.00000 0.00872 -0.00578 0.00000 -0.00301 63 5PX 0.00071 0.00000 0.00000 -0.01357 0.00000 64 5PY 0.00000 -0.00029 0.00096 0.00000 0.00317 65 5PZ 0.00000 0.00267 -0.00256 0.00000 -0.00695 66 6D 0 0.00000 -0.00086 0.00003 0.00000 -0.00090 67 6D+1 -0.00087 0.00000 0.00000 0.00119 0.00000 68 6D-1 0.00000 0.00119 -0.00008 0.00000 -0.00148 69 6D+2 0.00000 -0.00027 0.00006 0.00000 -0.00078 70 6D-2 -0.00010 0.00000 0.00000 -0.00016 0.00000 71 6 N 1S 0.00000 0.00000 0.00056 0.00000 -0.00089 72 2S 0.00000 0.00000 -0.00147 0.00000 0.00273 73 3S 0.00000 0.00000 -0.00289 0.00000 -0.00693 74 4PX -0.00189 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.00313 0.00000 0.00000 0.00740 76 4PZ 0.00000 0.00000 0.00002 0.00000 -0.01844 77 5PX -0.00258 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -0.00174 0.00000 0.00000 0.00252 79 5PZ 0.00000 0.00000 0.00118 0.00000 -0.01501 80 6D 0 0.00000 0.00000 0.00017 0.00000 -0.00054 81 6D+1 -0.00007 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.00026 0.00000 0.00000 0.00110 83 6D+2 0.00000 0.00000 0.00005 0.00000 -0.00134 84 6D-2 0.00000 0.00000 0.00000 0.00140 0.00000 85 7 H 1S 0.00000 0.00000 0.00850 0.00000 0.01488 86 2S 0.00000 0.00000 0.00547 0.00000 0.01059 87 3PX 0.00057 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00092 0.00000 0.00000 -0.00155 89 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 8 H 1S 0.00000 -0.00796 -0.00952 0.00000 -0.08037 91 2S 0.00000 -0.00534 -0.00350 0.00000 -0.01335 92 3PX 0.00042 0.00000 0.00000 0.00068 0.00000 93 3PY 0.00000 -0.00018 0.00088 0.00000 0.00991 94 3PZ 0.00000 -0.00010 -0.00002 0.00000 -0.00520 95 9 H 1S 0.00000 0.00796 -0.00952 0.00000 -0.00722 96 2S 0.00000 0.00534 -0.00350 0.00000 -0.00447 97 3PX 0.00042 0.00000 0.00000 -0.00068 0.00000 98 3PY 0.00000 -0.00018 -0.00088 0.00000 0.00007 99 3PZ 0.00000 0.00010 -0.00002 0.00000 0.00024 100 10 H 1S 0.00000 -0.00088 0.00031 0.00000 0.01761 101 2S 0.00000 0.00066 -0.00045 0.00000 0.01108 102 3PX 0.00011 0.00000 0.00000 0.00063 0.00000 103 3PY 0.00000 0.00021 -0.00006 0.00000 -0.00081 104 3PZ 0.00000 -0.00015 -0.00020 0.00000 0.00120 105 11 H 1S 0.00000 0.00088 0.00031 0.00000 -0.00037 106 2S 0.00000 -0.00066 -0.00045 0.00000 0.00197 107 3PX 0.00011 0.00000 0.00000 -0.00063 0.00000 108 3PY 0.00000 0.00021 0.00006 0.00000 -0.00017 109 3PZ 0.00000 0.00015 -0.00020 0.00000 0.00037 16 17 18 19 20 16 2S 0.28928 17 3S 0.22615 0.19520 18 4PX 0.00000 0.00000 0.31243 19 4PY -0.01026 0.01130 0.00000 0.39181 20 4PZ 0.00752 0.01903 0.00000 0.00867 0.40655 21 5PX 0.00000 0.00000 0.23733 0.00000 0.00000 22 5PY -0.01821 -0.00717 0.00000 0.14294 0.01159 23 5PZ 0.02152 0.02759 0.00000 0.00434 0.15583 24 6D 0 0.00696 0.00439 0.00000 -0.00086 0.02679 25 6D+1 0.00000 0.00000 0.00850 0.00000 0.00000 26 6D-1 0.00326 -0.00125 0.00000 -0.02529 -0.00570 27 6D+2 -0.00686 -0.00486 0.00000 0.00272 0.01381 28 6D-2 0.00000 0.00000 -0.01402 0.00000 0.00000 29 3 C 1S 0.00605 -0.00629 0.00000 -0.01228 -0.00321 30 2S -0.01277 0.00799 0.00000 0.02889 0.00854 31 3S 0.00799 0.02325 0.00000 0.03971 0.01427 32 4PX 0.00000 0.00000 -0.01558 0.00000 0.00000 33 4PY -0.02889 -0.03971 0.00000 0.04524 0.01252 34 4PZ 0.00854 0.01427 0.00000 -0.01252 0.00195 35 5PX 0.00000 0.00000 -0.03236 0.00000 0.00000 36 5PY -0.01684 -0.01981 0.00000 0.03954 -0.00458 37 5PZ 0.00231 0.00680 0.00000 -0.01916 0.02235 38 6D 0 -0.00612 -0.00393 0.00000 0.00958 0.00741 39 6D+1 0.00000 0.00000 -0.01325 0.00000 0.00000 40 6D-1 0.00346 0.00444 0.00000 -0.00496 -0.00594 41 6D+2 -0.00339 -0.00225 0.00000 0.00817 0.00391 42 6D-2 0.00000 0.00000 0.01045 0.00000 0.00000 43 4 C 1S -0.03251 -0.01468 0.00000 0.00277 -0.07507 44 2S 0.06229 0.02056 0.00000 -0.00828 0.15885 45 3S 0.00537 -0.02015 0.00000 -0.00655 0.11392 46 4PX 0.00000 0.00000 0.20088 0.00000 0.00000 47 4PY 0.00086 -0.01751 0.00000 0.01264 0.00950 48 4PZ -0.15341 -0.14662 0.00000 0.00446 -0.31272 49 5PX 0.00000 0.00000 0.13217 0.00000 0.00000 50 5PY -0.00326 -0.01428 0.00000 -0.00267 -0.04001 51 5PZ -0.02704 -0.02154 0.00000 -0.00215 -0.09030 52 6D 0 0.01844 0.01635 0.00000 -0.00172 0.02042 53 6D+1 0.00000 0.00000 -0.02147 0.00000 0.00000 54 6D-1 -0.00185 -0.00550 0.00000 -0.02318 -0.00233 55 6D+2 0.00543 0.00584 0.00000 -0.00147 0.00788 56 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 57 5 C 1S 0.00655 -0.01592 0.00000 -0.00603 0.00398 58 2S -0.01179 0.01370 0.00000 0.01071 -0.01065 59 3S -0.01651 -0.00193 0.00000 0.02880 -0.02015 60 4PX 0.00000 0.00000 -0.11774 0.00000 0.00000 61 4PY -0.01365 -0.01973 0.00000 0.00869 -0.02200 62 4PZ 0.00542 0.00626 0.00000 -0.01978 -0.01267 63 5PX 0.00000 0.00000 -0.11223 0.00000 0.00000 64 5PY -0.00412 -0.00138 0.00000 0.00470 0.00086 65 5PZ 0.01104 0.00798 0.00000 -0.02140 0.00851 66 6D 0 0.00213 0.00410 0.00000 0.00063 0.00378 67 6D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 68 6D-1 0.00347 0.00598 0.00000 -0.00204 -0.00091 69 6D+2 0.00129 0.00069 0.00000 0.00010 0.00223 70 6D-2 0.00000 0.00000 -0.00248 0.00000 0.00000 71 6 N 1S 0.00184 -0.02045 0.00000 -0.00428 0.00432 72 2S -0.00368 0.02630 0.00000 0.00835 -0.01059 73 3S 0.01104 0.04099 0.00000 0.01514 -0.01649 74 4PX 0.00000 0.00000 -0.02060 0.00000 0.00000 75 4PY -0.01732 -0.02932 0.00000 0.01129 -0.03121 76 4PZ 0.04058 0.06372 0.00000 -0.01280 0.06937 77 5PX 0.00000 0.00000 -0.02989 0.00000 0.00000 78 5PY -0.00679 -0.01296 0.00000 0.00987 -0.02181 79 5PZ 0.03545 0.05613 0.00000 -0.00929 0.07690 80 6D 0 0.00118 0.00037 0.00000 0.00132 0.00302 81 6D+1 0.00000 0.00000 -0.00104 0.00000 0.00000 82 6D-1 -0.00212 -0.00030 0.00000 0.00115 -0.00408 83 6D+2 0.00276 0.00298 0.00000 0.00156 0.00411 84 6D-2 0.00000 0.00000 0.01257 0.00000 0.00000 85 7 H 1S -0.03176 -0.05795 0.00000 0.03223 0.04350 86 2S -0.01943 -0.02365 0.00000 0.01551 0.04433 87 3PX 0.00000 0.00000 0.00705 0.00000 0.00000 88 3PY 0.00315 0.00219 0.00000 -0.00739 -0.00193 89 3PZ 0.00022 -0.00310 0.00000 -0.00057 -0.00273 90 8 H 1S 0.15052 0.12887 0.00000 0.29530 -0.15845 91 2S 0.02642 0.02520 0.00000 0.11089 -0.06384 92 3PX 0.00000 0.00000 0.01136 0.00000 0.00000 93 3PY -0.01730 -0.01373 0.00000 -0.01497 0.01299 94 3PZ 0.00900 0.00770 0.00000 0.01327 0.00312 95 9 H 1S 0.01653 0.03186 0.00000 -0.03242 -0.01642 96 2S 0.00959 0.01074 0.00000 -0.03050 -0.02039 97 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 98 3PY -0.00014 0.00141 0.00000 0.00047 0.00044 99 3PZ -0.00034 0.00084 0.00000 0.00080 0.00080 100 10 H 1S -0.03896 -0.07507 0.00000 -0.01781 -0.06216 101 2S -0.02093 -0.03113 0.00000 -0.02549 -0.03966 102 3PX 0.00000 0.00000 0.00711 0.00000 0.00000 103 3PY 0.00164 0.00418 0.00000 -0.00273 0.00219 104 3PZ -0.00249 -0.00039 0.00000 0.00078 -0.00625 105 11 H 1S -0.00082 0.01551 0.00000 -0.00322 -0.00537 106 2S -0.00401 0.00071 0.00000 0.00617 -0.00348 107 3PX 0.00000 0.00000 -0.00416 0.00000 0.00000 108 3PY 0.00026 0.00203 0.00000 -0.00050 -0.00112 109 3PZ -0.00058 -0.00192 0.00000 -0.00017 -0.00118 21 22 23 24 25 21 5PX 0.18333 22 5PY 0.00000 0.06193 23 5PZ 0.00000 0.00943 0.06826 24 6D 0 0.00000 -0.00096 0.00965 0.00293 25 6D+1 0.00633 0.00000 0.00000 0.00000 0.00132 26 6D-1 0.00000 -0.00847 -0.00167 0.00043 0.00000 27 6D+2 0.00000 0.00131 0.00464 0.00124 0.00000 28 6D-2 -0.01021 0.00000 0.00000 0.00000 0.00024 29 3 C 1S 0.00000 -0.00686 -0.00224 0.00296 0.00000 30 2S 0.00000 0.01684 0.00231 -0.00612 0.00000 31 3S 0.00000 0.01981 0.00680 -0.00393 0.00000 32 4PX -0.03236 0.00000 0.00000 0.00000 -0.01325 33 4PY 0.00000 0.03954 0.01916 -0.00958 0.00000 34 4PZ 0.00000 0.00458 0.02235 0.00741 0.00000 35 5PX -0.03843 0.00000 0.00000 0.00000 -0.01156 36 5PY 0.00000 0.01563 -0.00216 -0.00411 0.00000 37 5PZ 0.00000 0.00216 0.01882 0.00329 0.00000 38 6D 0 0.00000 0.00411 0.00329 0.00105 0.00000 39 6D+1 -0.01156 0.00000 0.00000 0.00000 -0.00012 40 6D-1 0.00000 -0.00428 -0.00235 0.00020 0.00000 41 6D+2 0.00000 0.00336 0.00193 0.00074 0.00000 42 6D-2 0.00727 0.00000 0.00000 0.00000 -0.00048 43 4 C 1S 0.00000 0.01442 -0.01476 -0.00961 0.00000 44 2S 0.00000 -0.01960 0.03766 0.01885 0.00000 45 3S 0.00000 -0.00729 0.02455 0.01325 0.00000 46 4PX 0.14560 0.00000 0.00000 0.00000 0.01804 47 4PY 0.00000 0.02136 0.01745 0.00260 0.00000 48 4PZ 0.00000 -0.00043 -0.14085 -0.02138 0.00000 49 5PX 0.09775 0.00000 0.00000 0.00000 0.01350 50 5PY 0.00000 -0.00572 -0.01721 -0.00085 0.00000 51 5PZ 0.00000 0.00170 -0.03256 -0.00750 0.00000 52 6D 0 0.00000 0.00179 0.01088 0.00134 0.00000 53 6D+1 -0.01701 0.00000 0.00000 0.00000 -0.00009 54 6D-1 0.00000 -0.00947 -0.00149 0.00022 0.00000 55 6D+2 0.00000 0.00198 0.00556 0.00023 0.00000 56 6D-2 0.00129 0.00000 0.00000 0.00000 -0.00114 57 5 C 1S 0.00000 0.00840 -0.00755 -0.00113 0.00000 58 2S 0.00000 -0.01226 0.00411 0.00226 0.00000 59 3S 0.00000 0.00499 0.00018 0.00148 0.00000 60 4PX -0.11637 0.00000 0.00000 0.00000 -0.00309 61 4PY 0.00000 -0.01008 -0.00913 0.00020 0.00000 62 4PZ 0.00000 -0.02578 -0.01369 -0.00287 0.00000 63 5PX -0.10320 0.00000 0.00000 0.00000 -0.00271 64 5PY 0.00000 0.00770 0.00924 0.00020 0.00000 65 5PZ 0.00000 -0.00911 0.00138 -0.00075 0.00000 66 6D 0 0.00000 0.00385 0.00481 -0.00014 0.00000 67 6D+1 0.00056 0.00000 0.00000 0.00000 0.00133 68 6D-1 0.00000 -0.00109 0.00170 0.00049 0.00000 69 6D+2 0.00000 0.00316 0.00240 -0.00005 0.00000 70 6D-2 -0.00369 0.00000 0.00000 0.00000 0.00095 71 6 N 1S 0.00000 0.00246 -0.00643 0.00003 0.00000 72 2S 0.00000 0.00966 0.01140 -0.00074 0.00000 73 3S 0.00000 0.01556 0.01281 -0.00158 0.00000 74 4PX -0.03900 0.00000 0.00000 0.00000 0.01464 75 4PY 0.00000 0.00864 -0.03308 -0.00172 0.00000 76 4PZ 0.00000 0.05849 0.07774 -0.00158 0.00000 77 5PX -0.03876 0.00000 0.00000 0.00000 0.01095 78 5PY 0.00000 0.00586 -0.01728 -0.00118 0.00000 79 5PZ 0.00000 0.04606 0.07116 0.00074 0.00000 80 6D 0 0.00000 -0.00184 -0.00037 0.00045 0.00000 81 6D+1 0.00101 0.00000 0.00000 0.00000 -0.00098 82 6D-1 0.00000 0.00040 0.00046 -0.00036 0.00000 83 6D+2 0.00000 0.00213 0.00281 0.00006 0.00000 84 6D-2 0.01034 0.00000 0.00000 0.00000 0.00083 85 7 H 1S 0.00000 0.02704 0.00934 0.01452 0.00000 86 2S 0.00000 0.01291 0.01619 0.00705 0.00000 87 3PX 0.00510 0.00000 0.00000 0.00000 -0.00025 88 3PY 0.00000 -0.00323 -0.00073 0.00021 0.00000 89 3PZ 0.00000 0.00099 -0.00162 0.00060 0.00000 90 8 H 1S 0.00000 0.09411 -0.05077 -0.00908 0.00000 91 2S 0.00000 0.03335 -0.02492 -0.00526 0.00000 92 3PX 0.00868 0.00000 0.00000 0.00000 0.00031 93 3PY 0.00000 -0.00431 0.00373 0.00047 0.00000 94 3PZ 0.00000 0.00436 0.00171 0.00049 0.00000 95 9 H 1S 0.00000 -0.03300 -0.02752 0.00019 0.00000 96 2S 0.00000 -0.02383 -0.01754 -0.00018 0.00000 97 3PX -0.00142 0.00000 0.00000 0.00000 -0.00051 98 3PY 0.00000 -0.00063 -0.00131 -0.00022 0.00000 99 3PZ 0.00000 -0.00018 -0.00017 0.00030 0.00000 100 10 H 1S 0.00000 -0.01043 -0.04017 0.00203 0.00000 101 2S 0.00000 -0.01027 -0.01992 -0.00103 0.00000 102 3PX 0.00520 0.00000 0.00000 0.00000 0.00061 103 3PY 0.00000 -0.00042 0.00238 -0.00036 0.00000 104 3PZ 0.00000 -0.00028 -0.00241 -0.00075 0.00000 105 11 H 1S 0.00000 -0.01318 -0.00579 -0.00134 0.00000 106 2S 0.00000 -0.00023 -0.00325 -0.00164 0.00000 107 3PX -0.00407 0.00000 0.00000 0.00000 -0.00013 108 3PY 0.00000 -0.00154 -0.00042 0.00003 0.00000 109 3PZ 0.00000 -0.00052 -0.00130 -0.00005 0.00000 26 27 28 29 30 26 6D-1 0.00329 27 6D+2 -0.00016 0.00102 28 6D-2 0.00000 0.00000 0.00108 29 3 C 1S 0.00148 0.00150 0.00000 2.06287 30 2S -0.00346 -0.00339 0.00000 -0.10900 0.28928 31 3S -0.00444 -0.00225 0.00000 -0.13537 0.22615 32 4PX 0.00000 0.00000 -0.01045 0.00000 0.00000 33 4PY -0.00496 -0.00817 0.00000 -0.00206 0.01026 34 4PZ 0.00594 0.00391 0.00000 -0.00235 0.00752 35 5PX 0.00000 0.00000 -0.00727 0.00000 0.00000 36 5PY -0.00428 -0.00336 0.00000 -0.01266 0.01821 37 5PZ 0.00235 0.00193 0.00000 -0.01191 0.02152 38 6D 0 -0.00020 0.00074 0.00000 -0.00310 0.00696 39 6D+1 0.00000 0.00000 0.00048 0.00000 0.00000 40 6D-1 0.00045 0.00030 0.00000 0.00182 -0.00326 41 6D+2 -0.00030 0.00064 0.00000 0.00240 -0.00686 42 6D-2 0.00000 0.00000 -0.00104 0.00000 0.00000 43 4 C 1S -0.00011 -0.00144 0.00000 -0.00303 0.00655 44 2S -0.00012 0.00469 0.00000 0.00578 -0.01179 45 3S 0.00186 0.00515 0.00000 0.01062 -0.01651 46 4PX 0.00000 0.00000 -0.00274 0.00000 0.00000 47 4PY 0.01961 0.00104 0.00000 -0.00714 0.01365 48 4PZ 0.00234 -0.00716 0.00000 -0.00301 0.00542 49 5PX 0.00000 0.00000 -0.00050 0.00000 0.00000 50 5PY 0.00735 -0.00129 0.00000 -0.00317 0.00412 51 5PZ 0.00150 -0.00313 0.00000 -0.00695 0.01104 52 6D 0 0.00008 0.00022 0.00000 -0.00090 0.00213 53 6D+1 0.00000 0.00000 0.00114 0.00000 0.00000 54 6D-1 0.00331 -0.00013 0.00000 0.00148 -0.00347 55 6D+2 0.00053 0.00012 0.00000 -0.00078 0.00129 56 6D-2 0.00000 0.00000 -0.00037 0.00000 0.00000 57 5 C 1S -0.00131 -0.00007 0.00000 0.01648 -0.03251 58 2S 0.00337 0.00038 0.00000 -0.03363 0.06229 59 3S 0.00385 0.00101 0.00000 0.00314 0.00537 60 4PX 0.00000 0.00000 0.00073 0.00000 0.00000 61 4PY 0.00367 -0.00025 0.00000 0.00114 -0.00086 62 4PZ 0.00006 -0.00183 0.00000 0.07516 -0.15341 63 5PX 0.00000 0.00000 0.00216 0.00000 0.00000 64 5PY 0.00292 0.00084 0.00000 0.00113 0.00326 65 5PZ 0.00029 -0.00088 0.00000 0.01015 -0.02704 66 6D 0 0.00061 0.00000 0.00000 -0.00960 0.01844 67 6D+1 0.00000 0.00000 0.00091 0.00000 0.00000 68 6D-1 0.00089 0.00049 0.00000 -0.00092 0.00185 69 6D+2 0.00048 0.00004 0.00000 -0.00219 0.00543 70 6D-2 0.00000 0.00000 0.00041 0.00000 0.00000 71 6 N 1S 0.00361 -0.00028 0.00000 -0.00089 0.00184 72 2S -0.00641 0.00057 0.00000 0.00273 -0.00368 73 3S -0.00629 -0.00001 0.00000 -0.00693 0.01104 74 4PX 0.00000 0.00000 0.00595 0.00000 0.00000 75 4PY -0.01306 -0.00090 0.00000 -0.00740 0.01732 76 4PZ 0.00655 0.00161 0.00000 -0.01844 0.04058 77 5PX 0.00000 0.00000 0.00558 0.00000 0.00000 78 5PY -0.00593 -0.00068 0.00000 -0.00252 0.00679 79 5PZ 0.00383 0.00221 0.00000 -0.01501 0.03545 80 6D 0 -0.00054 0.00010 0.00000 -0.00054 0.00118 81 6D+1 0.00000 0.00000 -0.00021 0.00000 0.00000 82 6D-1 0.00115 -0.00007 0.00000 -0.00110 0.00212 83 6D+2 -0.00007 0.00011 0.00000 -0.00134 0.00276 84 6D-2 0.00000 0.00000 -0.00014 0.00000 0.00000 85 7 H 1S 0.01007 0.00741 0.00000 0.01488 -0.03176 86 2S 0.00275 0.00429 0.00000 0.01059 -0.01943 87 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000 88 3PY 0.00062 0.00002 0.00000 0.00155 -0.00315 89 3PZ 0.00108 0.00011 0.00000 0.00000 0.00022 90 8 H 1S -0.01744 -0.00829 0.00000 -0.00722 0.01653 91 2S -0.00867 -0.00328 0.00000 -0.00447 0.00959 92 3PX 0.00000 0.00000 -0.00050 0.00000 0.00000 93 3PY 0.00048 0.00077 0.00000 -0.00007 0.00014 94 3PZ -0.00080 0.00004 0.00000 0.00024 -0.00034 95 9 H 1S 0.00059 0.00203 0.00000 -0.08037 0.15052 96 2S 0.00139 0.00026 0.00000 -0.01335 0.02642 97 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000 98 3PY -0.00025 0.00001 0.00000 -0.00991 0.01730 99 3PZ 0.00007 0.00029 0.00000 -0.00520 0.00900 100 10 H 1S 0.01687 -0.00048 0.00000 -0.00037 -0.00082 101 2S 0.00708 -0.00063 0.00000 0.00197 -0.00401 102 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 103 3PY -0.00057 -0.00003 0.00000 0.00017 -0.00026 104 3PZ -0.00083 -0.00021 0.00000 0.00037 -0.00058 105 11 H 1S -0.00269 -0.00135 0.00000 0.01761 -0.03896 106 2S -0.00263 -0.00095 0.00000 0.01108 -0.02093 107 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 108 3PY 0.00003 -0.00002 0.00000 0.00081 -0.00164 109 3PZ -0.00007 -0.00002 0.00000 0.00120 -0.00249 31 32 33 34 35 31 3S 0.19520 32 4PX 0.00000 0.31243 33 4PY -0.01130 0.00000 0.39181 34 4PZ 0.01903 0.00000 -0.00867 0.40655 35 5PX 0.00000 0.23733 0.00000 0.00000 0.18333 36 5PY 0.00717 0.00000 0.14294 -0.01159 0.00000 37 5PZ 0.02759 0.00000 -0.00434 0.15583 0.00000 38 6D 0 0.00439 0.00000 0.00086 0.02679 0.00000 39 6D+1 0.00000 0.00850 0.00000 0.00000 0.00633 40 6D-1 0.00125 0.00000 -0.02529 0.00570 0.00000 41 6D+2 -0.00486 0.00000 -0.00272 0.01381 0.00000 42 6D-2 0.00000 0.01402 0.00000 0.00000 0.01021 43 4 C 1S -0.01592 0.00000 0.00603 0.00398 0.00000 44 2S 0.01370 0.00000 -0.01071 -0.01065 0.00000 45 3S -0.00193 0.00000 -0.02880 -0.02015 0.00000 46 4PX 0.00000 -0.11774 0.00000 0.00000 -0.11637 47 4PY 0.01973 0.00000 0.00869 0.02200 0.00000 48 4PZ 0.00626 0.00000 0.01978 -0.01267 0.00000 49 5PX 0.00000 -0.11223 0.00000 0.00000 -0.10320 50 5PY 0.00138 0.00000 0.00470 -0.00086 0.00000 51 5PZ 0.00798 0.00000 0.02140 0.00851 0.00000 52 6D 0 0.00410 0.00000 -0.00063 0.00378 0.00000 53 6D+1 0.00000 -0.00010 0.00000 0.00000 0.00056 54 6D-1 -0.00598 0.00000 -0.00204 0.00091 0.00000 55 6D+2 0.00069 0.00000 -0.00010 0.00223 0.00000 56 6D-2 0.00000 0.00248 0.00000 0.00000 0.00369 57 5 C 1S -0.01468 0.00000 -0.00277 -0.07507 0.00000 58 2S 0.02056 0.00000 0.00828 0.15885 0.00000 59 3S -0.02015 0.00000 0.00655 0.11392 0.00000 60 4PX 0.00000 0.20088 0.00000 0.00000 0.14560 61 4PY 0.01751 0.00000 0.01264 -0.00950 0.00000 62 4PZ -0.14662 0.00000 -0.00446 -0.31272 0.00000 63 5PX 0.00000 0.13217 0.00000 0.00000 0.09775 64 5PY 0.01428 0.00000 -0.00267 0.04001 0.00000 65 5PZ -0.02154 0.00000 0.00215 -0.09030 0.00000 66 6D 0 0.01635 0.00000 0.00172 0.02042 0.00000 67 6D+1 0.00000 -0.02147 0.00000 0.00000 -0.01701 68 6D-1 0.00550 0.00000 -0.02318 0.00233 0.00000 69 6D+2 0.00584 0.00000 0.00147 0.00788 0.00000 70 6D-2 0.00000 0.00044 0.00000 0.00000 -0.00129 71 6 N 1S -0.02045 0.00000 0.00428 0.00432 0.00000 72 2S 0.02630 0.00000 -0.00835 -0.01059 0.00000 73 3S 0.04099 0.00000 -0.01514 -0.01649 0.00000 74 4PX 0.00000 -0.02060 0.00000 0.00000 -0.03900 75 4PY 0.02932 0.00000 0.01129 0.03121 0.00000 76 4PZ 0.06372 0.00000 0.01280 0.06937 0.00000 77 5PX 0.00000 -0.02989 0.00000 0.00000 -0.03876 78 5PY 0.01296 0.00000 0.00987 0.02181 0.00000 79 5PZ 0.05613 0.00000 0.00929 0.07690 0.00000 80 6D 0 0.00037 0.00000 -0.00132 0.00302 0.00000 81 6D+1 0.00000 -0.00104 0.00000 0.00000 0.00101 82 6D-1 0.00030 0.00000 0.00115 0.00408 0.00000 83 6D+2 0.00298 0.00000 -0.00156 0.00411 0.00000 84 6D-2 0.00000 -0.01257 0.00000 0.00000 -0.01034 85 7 H 1S -0.05795 0.00000 -0.03223 0.04350 0.00000 86 2S -0.02365 0.00000 -0.01551 0.04433 0.00000 87 3PX 0.00000 0.00705 0.00000 0.00000 0.00510 88 3PY -0.00219 0.00000 -0.00739 0.00193 0.00000 89 3PZ -0.00310 0.00000 0.00057 -0.00273 0.00000 90 8 H 1S 0.03186 0.00000 0.03242 -0.01642 0.00000 91 2S 0.01074 0.00000 0.03050 -0.02039 0.00000 92 3PX 0.00000 -0.00092 0.00000 0.00000 -0.00142 93 3PY -0.00141 0.00000 0.00047 -0.00044 0.00000 94 3PZ 0.00084 0.00000 -0.00080 0.00080 0.00000 95 9 H 1S 0.12887 0.00000 -0.29530 -0.15845 0.00000 96 2S 0.02520 0.00000 -0.11089 -0.06384 0.00000 97 3PX 0.00000 0.01136 0.00000 0.00000 0.00868 98 3PY 0.01373 0.00000 -0.01497 -0.01299 0.00000 99 3PZ 0.00770 0.00000 -0.01327 0.00312 0.00000 100 10 H 1S 0.01551 0.00000 0.00322 -0.00537 0.00000 101 2S 0.00071 0.00000 -0.00617 -0.00348 0.00000 102 3PX 0.00000 -0.00416 0.00000 0.00000 -0.00407 103 3PY -0.00203 0.00000 -0.00050 0.00112 0.00000 104 3PZ -0.00192 0.00000 0.00017 -0.00118 0.00000 105 11 H 1S -0.07507 0.00000 0.01781 -0.06216 0.00000 106 2S -0.03113 0.00000 0.02549 -0.03966 0.00000 107 3PX 0.00000 0.00711 0.00000 0.00000 0.00520 108 3PY -0.00418 0.00000 -0.00273 -0.00219 0.00000 109 3PZ -0.00039 0.00000 -0.00078 -0.00625 0.00000 36 37 38 39 40 36 5PY 0.06193 37 5PZ -0.00943 0.06826 38 6D 0 0.00096 0.00965 0.00293 39 6D+1 0.00000 0.00000 0.00000 0.00132 40 6D-1 -0.00847 0.00167 -0.00043 0.00000 0.00329 41 6D+2 -0.00131 0.00464 0.00124 0.00000 0.00016 42 6D-2 0.00000 0.00000 0.00000 -0.00024 0.00000 43 4 C 1S -0.00840 -0.00755 -0.00113 0.00000 0.00131 44 2S 0.01226 0.00411 0.00226 0.00000 -0.00337 45 3S -0.00499 0.00018 0.00148 0.00000 -0.00385 46 4PX 0.00000 0.00000 0.00000 -0.00309 0.00000 47 4PY -0.01008 0.00913 -0.00020 0.00000 0.00367 48 4PZ 0.02578 -0.01369 -0.00287 0.00000 -0.00006 49 5PX 0.00000 0.00000 0.00000 -0.00271 0.00000 50 5PY 0.00770 -0.00924 -0.00020 0.00000 0.00292 51 5PZ 0.00911 0.00138 -0.00075 0.00000 -0.00029 52 6D 0 -0.00385 0.00481 -0.00014 0.00000 -0.00061 53 6D+1 0.00000 0.00000 0.00000 0.00133 0.00000 54 6D-1 -0.00109 -0.00170 -0.00049 0.00000 0.00089 55 6D+2 -0.00316 0.00240 -0.00005 0.00000 -0.00048 56 6D-2 0.00000 0.00000 0.00000 -0.00095 0.00000 57 5 C 1S -0.01442 -0.01476 -0.00961 0.00000 0.00011 58 2S 0.01960 0.03766 0.01885 0.00000 0.00012 59 3S 0.00729 0.02455 0.01325 0.00000 -0.00186 60 4PX 0.00000 0.00000 0.00000 0.01804 0.00000 61 4PY 0.02136 -0.01745 -0.00260 0.00000 0.01961 62 4PZ 0.00043 -0.14085 -0.02138 0.00000 -0.00234 63 5PX 0.00000 0.00000 0.00000 0.01350 0.00000 64 5PY -0.00572 0.01721 0.00085 0.00000 0.00735 65 5PZ -0.00170 -0.03256 -0.00750 0.00000 -0.00150 66 6D 0 -0.00179 0.01088 0.00134 0.00000 -0.00008 67 6D+1 0.00000 0.00000 0.00000 -0.00009 0.00000 68 6D-1 -0.00947 0.00149 -0.00022 0.00000 0.00331 69 6D+2 -0.00198 0.00556 0.00023 0.00000 -0.00053 70 6D-2 0.00000 0.00000 0.00000 0.00114 0.00000 71 6 N 1S -0.00246 -0.00643 0.00003 0.00000 -0.00361 72 2S -0.00966 0.01140 -0.00074 0.00000 0.00641 73 3S -0.01556 0.01281 -0.00158 0.00000 0.00629 74 4PX 0.00000 0.00000 0.00000 0.01464 0.00000 75 4PY 0.00864 0.03308 0.00172 0.00000 -0.01306 76 4PZ -0.05849 0.07774 -0.00158 0.00000 -0.00655 77 5PX 0.00000 0.00000 0.00000 0.01095 0.00000 78 5PY 0.00586 0.01728 0.00118 0.00000 -0.00593 79 5PZ -0.04606 0.07116 0.00074 0.00000 -0.00383 80 6D 0 0.00184 -0.00037 0.00045 0.00000 0.00054 81 6D+1 0.00000 0.00000 0.00000 -0.00098 0.00000 82 6D-1 0.00040 -0.00046 0.00036 0.00000 0.00115 83 6D+2 -0.00213 0.00281 0.00006 0.00000 0.00007 84 6D-2 0.00000 0.00000 0.00000 -0.00083 0.00000 85 7 H 1S -0.02704 0.00934 0.01452 0.00000 -0.01007 86 2S -0.01291 0.01619 0.00705 0.00000 -0.00275 87 3PX 0.00000 0.00000 0.00000 -0.00025 0.00000 88 3PY -0.00323 0.00073 -0.00021 0.00000 0.00062 89 3PZ -0.00099 -0.00162 0.00060 0.00000 -0.00108 90 8 H 1S 0.03300 -0.02752 0.00019 0.00000 -0.00059 91 2S 0.02383 -0.01754 -0.00018 0.00000 -0.00139 92 3PX 0.00000 0.00000 0.00000 -0.00051 0.00000 93 3PY -0.00063 0.00131 0.00022 0.00000 -0.00025 94 3PZ 0.00018 -0.00017 0.00030 0.00000 -0.00007 95 9 H 1S -0.09411 -0.05077 -0.00908 0.00000 0.01744 96 2S -0.03335 -0.02492 -0.00526 0.00000 0.00867 97 3PX 0.00000 0.00000 0.00000 0.00031 0.00000 98 3PY -0.00431 -0.00373 -0.00047 0.00000 0.00048 99 3PZ -0.00436 0.00171 0.00049 0.00000 0.00080 100 10 H 1S 0.01318 -0.00579 -0.00134 0.00000 0.00269 101 2S 0.00023 -0.00325 -0.00164 0.00000 0.00263 102 3PX 0.00000 0.00000 0.00000 -0.00013 0.00000 103 3PY -0.00154 0.00042 -0.00003 0.00000 0.00003 104 3PZ 0.00052 -0.00130 -0.00005 0.00000 0.00007 105 11 H 1S 0.01043 -0.04017 0.00203 0.00000 -0.01687 106 2S 0.01027 -0.01992 -0.00103 0.00000 -0.00708 107 3PX 0.00000 0.00000 0.00000 0.00061 0.00000 108 3PY -0.00042 -0.00238 0.00036 0.00000 -0.00057 109 3PZ 0.00028 -0.00241 -0.00075 0.00000 0.00083 41 42 43 44 45 41 6D+2 0.00102 42 6D-2 0.00000 0.00108 43 4 C 1S -0.00007 0.00000 2.06146 44 2S 0.00038 0.00000 -0.11308 0.30814 45 3S 0.00101 0.00000 -0.10240 0.19348 0.14146 46 4PX 0.00000 -0.00073 0.00000 0.00000 0.00000 47 4PY 0.00025 0.00000 -0.00300 -0.00308 0.02603 48 4PZ -0.00183 0.00000 0.00459 -0.01125 0.00130 49 5PX 0.00000 -0.00216 0.00000 0.00000 0.00000 50 5PY -0.00084 0.00000 -0.01010 0.00996 0.00731 51 5PZ -0.00088 0.00000 0.01877 -0.03296 -0.02321 52 6D 0 0.00000 0.00000 -0.00186 0.00523 0.00384 53 6D+1 0.00000 -0.00091 0.00000 0.00000 0.00000 54 6D-1 -0.00049 0.00000 0.00186 -0.00411 -0.00026 55 6D+2 0.00004 0.00000 0.00278 -0.00886 -0.00351 56 6D-2 0.00000 0.00041 0.00000 0.00000 0.00000 57 5 C 1S -0.00144 0.00000 -0.00370 0.00600 0.02579 58 2S 0.00469 0.00000 0.00600 -0.01179 -0.03703 59 3S 0.00515 0.00000 0.02579 -0.03703 -0.03087 60 4PX 0.00000 0.00274 0.00000 0.00000 0.00000 61 4PY -0.00104 0.00000 0.01374 -0.03556 -0.05783 62 4PZ -0.00716 0.00000 0.00293 -0.00470 -0.00244 63 5PX 0.00000 0.00050 0.00000 0.00000 0.00000 64 5PY 0.00129 0.00000 0.02245 -0.04401 -0.03387 65 5PZ -0.00313 0.00000 -0.01492 0.01905 0.01464 66 6D 0 0.00022 0.00000 0.00360 -0.00808 -0.00467 67 6D+1 0.00000 -0.00114 0.00000 0.00000 0.00000 68 6D-1 0.00013 0.00000 0.00316 -0.00792 -0.00761 69 6D+2 0.00012 0.00000 0.00079 -0.00281 0.00111 70 6D-2 0.00000 -0.00037 0.00000 0.00000 0.00000 71 6 N 1S -0.00028 0.00000 0.01280 -0.02158 0.01531 72 2S 0.00057 0.00000 -0.02082 0.03481 -0.01801 73 3S -0.00001 0.00000 -0.02412 0.02268 -0.02472 74 4PX 0.00000 -0.00595 0.00000 0.00000 0.00000 75 4PY 0.00090 0.00000 -0.06272 0.13525 0.10099 76 4PZ 0.00161 0.00000 0.04423 -0.10243 -0.03607 77 5PX 0.00000 -0.00558 0.00000 0.00000 0.00000 78 5PY 0.00068 0.00000 -0.03099 0.05884 0.04341 79 5PZ 0.00221 0.00000 0.03419 -0.07330 -0.03022 80 6D 0 0.00010 0.00000 -0.00125 0.00274 -0.00012 81 6D+1 0.00000 0.00021 0.00000 0.00000 0.00000 82 6D-1 0.00007 0.00000 0.00736 -0.01525 -0.01124 83 6D+2 0.00011 0.00000 0.00423 -0.00717 -0.00333 84 6D-2 0.00000 -0.00014 0.00000 0.00000 0.00000 85 7 H 1S 0.00741 0.00000 -0.00771 0.01668 0.04599 86 2S 0.00429 0.00000 -0.00247 0.00786 0.01906 87 3PX 0.00000 0.00062 0.00000 0.00000 0.00000 88 3PY -0.00002 0.00000 -0.00029 0.00036 0.00029 89 3PZ 0.00011 0.00000 -0.00009 -0.00014 0.00218 90 8 H 1S 0.00203 0.00000 0.01463 -0.03538 -0.05235 91 2S 0.00026 0.00000 0.00647 -0.01536 -0.02194 92 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 93 3PY -0.00001 0.00000 -0.00108 0.00192 0.00365 94 3PZ 0.00029 0.00000 -0.00144 0.00304 0.00101 95 9 H 1S -0.00829 0.00000 -0.00278 0.00526 0.01649 96 2S -0.00328 0.00000 -0.00432 0.00606 0.00520 97 3PX 0.00000 0.00050 0.00000 0.00000 0.00000 98 3PY -0.00077 0.00000 -0.00011 0.00047 0.00140 99 3PZ 0.00004 0.00000 0.00017 -0.00009 0.00047 100 10 H 1S -0.00135 0.00000 -0.08150 0.16079 0.12263 101 2S -0.00095 0.00000 -0.01186 0.02769 0.02466 102 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 103 3PY 0.00002 0.00000 0.00936 -0.01669 -0.01151 104 3PZ -0.00002 0.00000 0.00570 -0.01082 -0.00820 105 11 H 1S -0.00048 0.00000 -0.00855 0.02658 0.02337 106 2S -0.00063 0.00000 0.00152 0.00375 0.00529 107 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 108 3PY 0.00003 0.00000 -0.00038 0.00102 0.00015 109 3PZ -0.00021 0.00000 0.00007 0.00009 -0.00036 46 47 48 49 50 46 4PX 0.28406 47 4PY 0.00000 0.39326 48 4PZ 0.00000 0.00297 0.41386 49 5PX 0.20173 0.00000 0.00000 0.14644 50 5PY 0.00000 0.11969 0.04364 0.00000 0.05591 51 5PZ 0.00000 0.02314 0.09422 0.00000 0.01548 52 6D 0 0.00000 0.00483 -0.02576 0.00000 -0.00508 53 6D+1 -0.00688 0.00000 0.00000 -0.00424 0.00000 54 6D-1 0.00000 0.03111 -0.00239 0.00000 0.01330 55 6D+2 0.00000 0.01096 -0.01483 0.00000 -0.00115 56 6D-2 -0.01604 0.00000 0.00000 -0.01119 0.00000 57 5 C 1S 0.00000 -0.01374 0.00293 0.00000 -0.02245 58 2S 0.00000 0.03556 -0.00470 0.00000 0.04401 59 3S 0.00000 0.05783 -0.00244 0.00000 0.03387 60 4PX -0.02543 0.00000 0.00000 -0.03566 0.00000 61 4PY 0.00000 0.05738 -0.01562 0.00000 0.05604 62 4PZ 0.00000 0.01562 -0.00517 0.00000 0.02498 63 5PX -0.03566 0.00000 0.00000 -0.03566 0.00000 64 5PY 0.00000 0.05604 -0.02498 0.00000 0.01567 65 5PZ 0.00000 0.00812 0.00032 0.00000 0.00118 66 6D 0 0.00000 0.01500 -0.00643 0.00000 0.00043 67 6D+1 0.01388 0.00000 0.00000 0.01168 0.00000 68 6D-1 0.00000 0.01203 -0.00648 0.00000 0.00415 69 6D+2 0.00000 0.01061 -0.00179 0.00000 -0.00096 70 6D-2 0.01320 0.00000 0.00000 0.00901 0.00000 71 6 N 1S 0.00000 0.05130 -0.02862 0.00000 0.00904 72 2S 0.00000 -0.10226 0.05748 0.00000 -0.03355 73 3S 0.00000 -0.09117 0.05163 0.00000 -0.03573 74 4PX 0.20112 0.00000 0.00000 0.13970 0.00000 75 4PY 0.00000 -0.23426 0.14386 0.00000 -0.09078 76 4PZ 0.00000 0.17332 -0.08786 0.00000 -0.03604 77 5PX 0.14296 0.00000 0.00000 0.10119 0.00000 78 5PY 0.00000 -0.10384 0.07107 0.00000 -0.03967 79 5PZ 0.00000 0.10921 -0.09065 0.00000 -0.03776 80 6D 0 0.00000 -0.01091 -0.00521 0.00000 -0.00089 81 6D+1 -0.01477 0.00000 0.00000 -0.00994 0.00000 82 6D-1 0.00000 0.02148 -0.00523 0.00000 0.00890 83 6D+2 0.00000 0.00199 -0.00941 0.00000 -0.00249 84 6D-2 0.01221 0.00000 0.00000 0.00937 0.00000 85 7 H 1S 0.00000 -0.00176 -0.03606 0.00000 -0.00624 86 2S 0.00000 0.00171 -0.03412 0.00000 -0.00712 87 3PX 0.00004 0.00000 0.00000 -0.00084 0.00000 88 3PY 0.00000 0.00031 -0.00049 0.00000 0.00033 89 3PZ 0.00000 -0.00022 0.00087 0.00000 0.00029 90 8 H 1S 0.00000 -0.01874 0.04889 0.00000 0.00709 91 2S 0.00000 -0.03155 0.03886 0.00000 -0.00030 92 3PX 0.00718 0.00000 0.00000 0.00476 0.00000 93 3PY 0.00000 -0.00271 -0.00113 0.00000 -0.00189 94 3PZ 0.00000 -0.00119 -0.00688 0.00000 -0.00100 95 9 H 1S 0.00000 -0.00574 -0.00247 0.00000 0.00507 96 2S 0.00000 -0.00357 0.00906 0.00000 0.00856 97 3PX -0.00474 0.00000 0.00000 -0.00439 0.00000 98 3PY 0.00000 -0.00081 -0.00009 0.00000 -0.00028 99 3PZ 0.00000 0.00057 -0.00114 0.00000 0.00012 100 10 H 1S 0.00000 0.28126 0.19271 0.00000 0.12090 101 2S 0.00000 0.09561 0.07053 0.00000 0.04215 102 3PX 0.00969 0.00000 0.00000 0.00689 0.00000 103 3PY 0.00000 -0.01347 -0.01434 0.00000 -0.00640 104 3PZ 0.00000 -0.01585 0.00002 0.00000 -0.00450 105 11 H 1S 0.00000 -0.04246 0.02204 0.00000 -0.00645 106 2S 0.00000 -0.03051 0.00961 0.00000 -0.00939 107 3PX -0.00126 0.00000 0.00000 -0.00151 0.00000 108 3PY 0.00000 -0.00037 0.00108 0.00000 0.00129 109 3PZ 0.00000 -0.00154 0.00064 0.00000 0.00044 51 52 53 54 55 51 5PZ 0.03019 52 6D 0 -0.00482 0.00352 53 6D+1 0.00000 0.00000 0.00184 54 6D-1 0.00078 -0.00084 0.00000 0.00576 55 6D+2 -0.00137 0.00191 0.00000 0.00051 0.00179 56 6D-2 0.00000 0.00000 -0.00080 0.00000 0.00000 57 5 C 1S -0.01492 0.00360 0.00000 -0.00316 0.00079 58 2S 0.01905 -0.00808 0.00000 0.00792 -0.00281 59 3S 0.01464 -0.00467 0.00000 0.00761 0.00111 60 4PX 0.00000 0.00000 0.01388 0.00000 0.00000 61 4PY -0.00812 -0.01500 0.00000 0.01203 -0.01061 62 4PZ 0.00032 -0.00643 0.00000 0.00648 -0.00179 63 5PX 0.00000 0.00000 0.01168 0.00000 0.00000 64 5PY -0.00118 -0.00043 0.00000 0.00415 0.00096 65 5PZ 0.00007 0.00156 0.00000 0.00039 0.00059 66 6D 0 0.00156 0.00176 0.00000 0.00009 0.00153 67 6D+1 0.00000 0.00000 0.00045 0.00000 0.00000 68 6D-1 -0.00039 -0.00009 0.00000 0.00046 0.00000 69 6D+2 0.00059 0.00153 0.00000 0.00000 0.00125 70 6D-2 0.00000 0.00000 0.00099 0.00000 0.00000 71 6 N 1S -0.00956 0.00096 0.00000 0.01344 0.00449 72 2S 0.01783 -0.00043 0.00000 -0.02600 -0.00740 73 3S 0.01952 0.00217 0.00000 -0.02741 -0.00543 74 4PX 0.00000 0.00000 0.01295 0.00000 0.00000 75 4PY 0.00543 0.00344 0.00000 -0.02938 -0.00683 76 4PZ 0.01645 0.03282 0.00000 -0.01091 0.02596 77 5PX 0.00000 0.00000 0.01055 0.00000 0.00000 78 5PY 0.00446 0.00125 0.00000 -0.01340 -0.00324 79 5PZ 0.00595 0.02627 0.00000 -0.01153 0.01938 80 6D 0 -0.00292 -0.00083 0.00000 0.00011 -0.00086 81 6D+1 0.00000 0.00000 -0.00073 0.00000 0.00000 82 6D-1 0.00176 -0.00079 0.00000 0.00252 0.00043 83 6D+2 -0.00167 0.00106 0.00000 -0.00009 0.00092 84 6D-2 0.00000 0.00000 -0.00082 0.00000 0.00000 85 7 H 1S -0.02954 -0.00103 0.00000 -0.00148 0.00108 86 2S -0.01575 0.00118 0.00000 -0.00086 0.00136 87 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000 88 3PY -0.00022 0.00010 0.00000 0.00049 0.00003 89 3PZ -0.00102 -0.00020 0.00000 0.00002 0.00003 90 8 H 1S 0.02065 -0.00021 0.00000 -0.01953 -0.00243 91 2S 0.01078 -0.00341 0.00000 -0.00796 -0.00297 92 3PX 0.00000 0.00000 -0.00079 0.00000 0.00000 93 3PY -0.00137 -0.00038 0.00000 0.00072 -0.00007 94 3PZ -0.00184 0.00063 0.00000 -0.00101 0.00012 95 9 H 1S -0.01238 -0.00128 0.00000 0.00169 -0.00119 96 2S -0.00355 -0.00283 0.00000 0.00337 -0.00222 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY -0.00056 0.00009 0.00000 -0.00022 0.00006 99 3PZ -0.00065 0.00003 0.00000 -0.00006 0.00002 100 10 H 1S 0.04181 -0.00880 0.00000 0.02334 -0.00568 101 2S 0.01704 -0.00427 0.00000 0.00999 -0.00172 102 3PX 0.00000 0.00000 -0.00026 0.00000 0.00000 103 3PY -0.00237 0.00051 0.00000 -0.00059 0.00070 104 3PZ 0.00001 -0.00064 0.00000 -0.00091 -0.00028 105 11 H 1S 0.01698 0.00059 0.00000 -0.00193 0.00284 106 2S 0.00481 0.00019 0.00000 -0.00243 0.00079 107 3PX 0.00000 0.00000 0.00047 0.00000 0.00000 108 3PY 0.00144 -0.00022 0.00000 0.00014 0.00006 109 3PZ -0.00121 -0.00055 0.00000 0.00018 -0.00054 56 57 58 59 60 56 6D-2 0.00191 57 5 C 1S 0.00000 2.06146 58 2S 0.00000 -0.11308 0.30814 59 3S 0.00000 -0.10240 0.19348 0.14146 60 4PX -0.01320 0.00000 0.00000 0.00000 0.28406 61 4PY 0.00000 0.00300 0.00308 -0.02603 0.00000 62 4PZ 0.00000 0.00459 -0.01125 0.00130 0.00000 63 5PX -0.00901 0.00000 0.00000 0.00000 0.20173 64 5PY 0.00000 0.01010 -0.00996 -0.00731 0.00000 65 5PZ 0.00000 0.01877 -0.03296 -0.02321 0.00000 66 6D 0 0.00000 -0.00186 0.00523 0.00384 0.00000 67 6D+1 -0.00099 0.00000 0.00000 0.00000 -0.00688 68 6D-1 0.00000 -0.00186 0.00411 0.00026 0.00000 69 6D+2 0.00000 0.00278 -0.00886 -0.00351 0.00000 70 6D-2 -0.00188 0.00000 0.00000 0.00000 0.01604 71 6 N 1S 0.00000 0.01280 -0.02158 0.01531 0.00000 72 2S 0.00000 -0.02082 0.03481 -0.01801 0.00000 73 3S 0.00000 -0.02412 0.02268 -0.02472 0.00000 74 4PX -0.02635 0.00000 0.00000 0.00000 0.20112 75 4PY 0.00000 0.06272 -0.13525 -0.10099 0.00000 76 4PZ 0.00000 0.04423 -0.10243 -0.03607 0.00000 77 5PX -0.01938 0.00000 0.00000 0.00000 0.14296 78 5PY 0.00000 0.03099 -0.05884 -0.04341 0.00000 79 5PZ 0.00000 0.03419 -0.07330 -0.03022 0.00000 80 6D 0 0.00000 -0.00125 0.00274 -0.00012 0.00000 81 6D+1 0.00183 0.00000 0.00000 0.00000 -0.01477 82 6D-1 0.00000 -0.00736 0.01525 0.01124 0.00000 83 6D+2 0.00000 0.00423 -0.00717 -0.00333 0.00000 84 6D-2 -0.00011 0.00000 0.00000 0.00000 -0.01221 85 7 H 1S 0.00000 -0.00771 0.01668 0.04599 0.00000 86 2S 0.00000 -0.00247 0.00786 0.01906 0.00000 87 3PX 0.00029 0.00000 0.00000 0.00000 0.00004 88 3PY 0.00000 0.00029 -0.00036 -0.00029 0.00000 89 3PZ 0.00000 -0.00009 -0.00014 0.00218 0.00000 90 8 H 1S 0.00000 -0.00278 0.00526 0.01649 0.00000 91 2S 0.00000 -0.00432 0.00606 0.00520 0.00000 92 3PX 0.00001 0.00000 0.00000 0.00000 -0.00474 93 3PY 0.00000 0.00011 -0.00047 -0.00140 0.00000 94 3PZ 0.00000 0.00017 -0.00009 0.00047 0.00000 95 9 H 1S 0.00000 0.01463 -0.03538 -0.05235 0.00000 96 2S 0.00000 0.00647 -0.01536 -0.02194 0.00000 97 3PX 0.00012 0.00000 0.00000 0.00000 0.00718 98 3PY 0.00000 0.00108 -0.00192 -0.00365 0.00000 99 3PZ 0.00000 -0.00144 0.00304 0.00101 0.00000 100 10 H 1S 0.00000 -0.00855 0.02658 0.02337 0.00000 101 2S 0.00000 0.00152 0.00375 0.00529 0.00000 102 3PX -0.00052 0.00000 0.00000 0.00000 -0.00126 103 3PY 0.00000 0.00038 -0.00102 -0.00015 0.00000 104 3PZ 0.00000 0.00007 0.00009 -0.00036 0.00000 105 11 H 1S 0.00000 -0.08150 0.16079 0.12263 0.00000 106 2S 0.00000 -0.01186 0.02769 0.02466 0.00000 107 3PX -0.00042 0.00000 0.00000 0.00000 0.00969 108 3PY 0.00000 -0.00936 0.01669 0.01151 0.00000 109 3PZ 0.00000 0.00570 -0.01082 -0.00820 0.00000 61 62 63 64 65 61 4PY 0.39326 62 4PZ -0.00297 0.41386 63 5PX 0.00000 0.00000 0.14644 64 5PY 0.11969 -0.04364 0.00000 0.05591 65 5PZ -0.02314 0.09422 0.00000 -0.01548 0.03019 66 6D 0 -0.00483 -0.02576 0.00000 0.00508 -0.00482 67 6D+1 0.00000 0.00000 -0.00424 0.00000 0.00000 68 6D-1 0.03111 0.00239 0.00000 0.01330 -0.00078 69 6D+2 -0.01096 -0.01483 0.00000 0.00115 -0.00137 70 6D-2 0.00000 0.00000 0.01119 0.00000 0.00000 71 6 N 1S -0.05130 -0.02862 0.00000 -0.00904 -0.00956 72 2S 0.10226 0.05748 0.00000 0.03355 0.01783 73 3S 0.09117 0.05163 0.00000 0.03573 0.01952 74 4PX 0.00000 0.00000 0.13970 0.00000 0.00000 75 4PY -0.23426 -0.14386 0.00000 -0.09078 -0.00543 76 4PZ -0.17332 -0.08786 0.00000 0.03604 0.01645 77 5PX 0.00000 0.00000 0.10119 0.00000 0.00000 78 5PY -0.10384 -0.07107 0.00000 -0.03967 -0.00446 79 5PZ -0.10921 -0.09065 0.00000 0.03776 0.00595 80 6D 0 0.01091 -0.00521 0.00000 0.00089 -0.00292 81 6D+1 0.00000 0.00000 -0.00994 0.00000 0.00000 82 6D-1 0.02148 0.00523 0.00000 0.00890 -0.00176 83 6D+2 -0.00199 -0.00941 0.00000 0.00249 -0.00167 84 6D-2 0.00000 0.00000 -0.00937 0.00000 0.00000 85 7 H 1S 0.00176 -0.03606 0.00000 0.00624 -0.02954 86 2S -0.00171 -0.03412 0.00000 0.00712 -0.01575 87 3PX 0.00000 0.00000 -0.00084 0.00000 0.00000 88 3PY 0.00031 0.00049 0.00000 0.00033 0.00022 89 3PZ 0.00022 0.00087 0.00000 -0.00029 -0.00102 90 8 H 1S 0.00574 -0.00247 0.00000 -0.00507 -0.01238 91 2S 0.00357 0.00906 0.00000 -0.00856 -0.00355 92 3PX 0.00000 0.00000 -0.00439 0.00000 0.00000 93 3PY -0.00081 0.00009 0.00000 -0.00028 0.00056 94 3PZ -0.00057 -0.00114 0.00000 -0.00012 -0.00065 95 9 H 1S 0.01874 0.04889 0.00000 -0.00709 0.02065 96 2S 0.03155 0.03886 0.00000 0.00030 0.01078 97 3PX 0.00000 0.00000 0.00476 0.00000 0.00000 98 3PY -0.00271 0.00113 0.00000 -0.00189 0.00137 99 3PZ 0.00119 -0.00688 0.00000 0.00100 -0.00184 100 10 H 1S 0.04246 0.02204 0.00000 0.00645 0.01698 101 2S 0.03051 0.00961 0.00000 0.00939 0.00481 102 3PX 0.00000 0.00000 -0.00151 0.00000 0.00000 103 3PY -0.00037 -0.00108 0.00000 0.00129 -0.00144 104 3PZ 0.00154 0.00064 0.00000 -0.00044 -0.00121 105 11 H 1S -0.28126 0.19271 0.00000 -0.12090 0.04181 106 2S -0.09561 0.07053 0.00000 -0.04215 0.01704 107 3PX 0.00000 0.00000 0.00689 0.00000 0.00000 108 3PY -0.01347 0.01434 0.00000 -0.00640 0.00237 109 3PZ 0.01585 0.00002 0.00000 0.00450 0.00001 66 67 68 69 70 66 6D 0 0.00352 67 6D+1 0.00000 0.00184 68 6D-1 0.00084 0.00000 0.00576 69 6D+2 0.00191 0.00000 -0.00051 0.00179 70 6D-2 0.00000 0.00080 0.00000 0.00000 0.00191 71 6 N 1S 0.00096 0.00000 -0.01344 0.00449 0.00000 72 2S -0.00043 0.00000 0.02600 -0.00740 0.00000 73 3S 0.00217 0.00000 0.02741 -0.00543 0.00000 74 4PX 0.00000 0.01295 0.00000 0.00000 0.02635 75 4PY -0.00344 0.00000 -0.02938 0.00683 0.00000 76 4PZ 0.03282 0.00000 0.01091 0.02596 0.00000 77 5PX 0.00000 0.01055 0.00000 0.00000 0.01938 78 5PY -0.00125 0.00000 -0.01340 0.00324 0.00000 79 5PZ 0.02627 0.00000 0.01153 0.01938 0.00000 80 6D 0 -0.00083 0.00000 -0.00011 -0.00086 0.00000 81 6D+1 0.00000 -0.00073 0.00000 0.00000 -0.00183 82 6D-1 0.00079 0.00000 0.00252 -0.00043 0.00000 83 6D+2 0.00106 0.00000 0.00009 0.00092 0.00000 84 6D-2 0.00000 0.00082 0.00000 0.00000 -0.00011 85 7 H 1S -0.00103 0.00000 0.00148 0.00108 0.00000 86 2S 0.00118 0.00000 0.00086 0.00136 0.00000 87 3PX 0.00000 -0.00062 0.00000 0.00000 -0.00029 88 3PY -0.00010 0.00000 0.00049 -0.00003 0.00000 89 3PZ -0.00020 0.00000 -0.00002 0.00003 0.00000 90 8 H 1S -0.00128 0.00000 -0.00169 -0.00119 0.00000 91 2S -0.00283 0.00000 -0.00337 -0.00222 0.00000 92 3PX 0.00000 0.00001 0.00000 0.00000 -0.00012 93 3PY -0.00009 0.00000 -0.00022 -0.00006 0.00000 94 3PZ 0.00003 0.00000 0.00006 0.00002 0.00000 95 9 H 1S -0.00021 0.00000 0.01953 -0.00243 0.00000 96 2S -0.00341 0.00000 0.00796 -0.00297 0.00000 97 3PX 0.00000 -0.00079 0.00000 0.00000 -0.00001 98 3PY 0.00038 0.00000 0.00072 0.00007 0.00000 99 3PZ 0.00063 0.00000 0.00101 0.00012 0.00000 100 10 H 1S 0.00059 0.00000 0.00193 0.00284 0.00000 101 2S 0.00019 0.00000 0.00243 0.00079 0.00000 102 3PX 0.00000 0.00047 0.00000 0.00000 0.00042 103 3PY 0.00022 0.00000 0.00014 -0.00006 0.00000 104 3PZ -0.00055 0.00000 -0.00018 -0.00054 0.00000 105 11 H 1S -0.00880 0.00000 -0.02334 -0.00568 0.00000 106 2S -0.00427 0.00000 -0.00999 -0.00172 0.00000 107 3PX 0.00000 -0.00026 0.00000 0.00000 0.00052 108 3PY -0.00051 0.00000 -0.00059 -0.00070 0.00000 109 3PZ -0.00064 0.00000 0.00091 -0.00028 0.00000 71 72 73 74 75 71 6 N 1S 2.07713 72 2S -0.14941 0.38833 73 3S -0.20699 0.39391 0.40632 74 4PX 0.00000 0.00000 0.00000 0.36661 75 4PY 0.00000 0.00000 0.00000 0.00000 0.42330 76 4PZ -0.04512 0.11167 0.15594 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.27021 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.19227 79 5PZ -0.04150 0.12072 0.15401 0.00000 0.00000 80 6D 0 0.00206 -0.00524 -0.00687 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 -0.02530 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03546 83 6D+2 0.00286 -0.00665 -0.00542 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00168 0.00311 0.00328 0.00000 0.00000 86 2S 0.00259 -0.00266 -0.00370 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 -0.00437 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00097 89 3PZ -0.00067 0.00104 0.00151 0.00000 0.00000 90 8 H 1S -0.00464 0.00811 0.02254 0.00000 0.02619 91 2S -0.00276 0.00069 0.00224 0.00000 0.02257 92 3PX 0.00000 0.00000 0.00000 -0.00115 0.00000 93 3PY -0.00061 0.00081 -0.00058 0.00000 0.00122 94 3PZ -0.00035 0.00058 0.00118 0.00000 0.00082 95 9 H 1S -0.00464 0.00811 0.02254 0.00000 -0.02619 96 2S -0.00276 0.00069 0.00224 0.00000 -0.02257 97 3PX 0.00000 0.00000 0.00000 -0.00115 0.00000 98 3PY 0.00061 -0.00081 0.00058 0.00000 0.00122 99 3PZ -0.00035 0.00058 0.00118 0.00000 -0.00082 100 10 H 1S 0.01770 -0.04308 -0.04846 0.00000 -0.04926 101 2S 0.00949 -0.01830 -0.02015 0.00000 -0.03290 102 3PX 0.00000 0.00000 0.00000 0.00648 0.00000 103 3PY 0.00158 -0.00177 -0.00134 0.00000 -0.00379 104 3PZ -0.00085 0.00155 0.00120 0.00000 0.00263 105 11 H 1S 0.01770 -0.04308 -0.04846 0.00000 0.04926 106 2S 0.00949 -0.01830 -0.02015 0.00000 0.03290 107 3PX 0.00000 0.00000 0.00000 0.00648 0.00000 108 3PY -0.00158 0.00177 0.00134 0.00000 -0.00379 109 3PZ -0.00085 0.00155 0.00120 0.00000 -0.00263 76 77 78 79 80 76 4PZ 0.61985 77 5PX 0.00000 0.20063 78 5PY 0.00000 0.00000 0.08780 79 5PZ 0.48089 0.00000 0.00000 0.38154 80 6D 0 -0.02391 0.00000 0.00000 -0.01716 0.00138 81 6D+1 0.00000 -0.01840 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.01582 0.00000 0.00000 83 6D+2 0.01305 0.00000 0.00000 0.01038 -0.00010 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00144 0.00000 0.00000 0.00937 0.00104 86 2S 0.01537 0.00000 0.00000 0.01850 0.00059 87 3PX 0.00000 -0.00390 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.00051 0.00000 0.00000 89 3PZ -0.00042 0.00000 0.00000 -0.00011 -0.00006 90 8 H 1S -0.03854 0.00000 0.01923 -0.03638 0.00143 91 2S -0.05234 0.00000 0.01273 -0.04364 0.00167 92 3PX 0.00000 -0.00136 0.00000 0.00000 0.00000 93 3PY 0.00004 0.00000 0.00001 0.00071 0.00001 94 3PZ 0.00044 0.00000 0.00052 0.00083 0.00016 95 9 H 1S -0.03854 0.00000 -0.01923 -0.03638 0.00143 96 2S -0.05234 0.00000 -0.01273 -0.04364 0.00167 97 3PX 0.00000 -0.00136 0.00000 0.00000 0.00000 98 3PY -0.00004 0.00000 0.00001 -0.00071 -0.00001 99 3PZ 0.00044 0.00000 -0.00052 0.00083 0.00016 100 10 H 1S -0.02626 0.00000 -0.01948 -0.04658 -0.00678 101 2S -0.01009 0.00000 -0.01395 -0.01704 -0.00211 102 3PX 0.00000 0.00459 0.00000 0.00000 0.00000 103 3PY 0.00349 0.00000 -0.00190 0.00398 0.00040 104 3PZ -0.00816 0.00000 0.00119 -0.00554 0.00054 105 11 H 1S -0.02626 0.00000 0.01948 -0.04658 -0.00678 106 2S -0.01009 0.00000 0.01395 -0.01704 -0.00211 107 3PX 0.00000 0.00459 0.00000 0.00000 0.00000 108 3PY -0.00349 0.00000 -0.00190 -0.00398 -0.00040 109 3PZ -0.00816 0.00000 -0.00119 -0.00554 0.00054 81 82 83 84 85 81 6D+1 0.00179 82 6D-1 0.00000 0.00330 83 6D+2 0.00000 0.00000 0.00089 84 6D-2 0.00000 0.00000 0.00000 0.00096 85 7 H 1S 0.00000 0.00000 0.00057 0.00000 0.38473 86 2S 0.00000 0.00000 0.00118 0.00000 0.13061 87 3PX 0.00019 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.00007 0.00000 0.02994 90 8 H 1S 0.00000 0.00010 0.00061 0.00000 -0.02922 91 2S 0.00000 -0.00081 -0.00089 0.00000 -0.02690 92 3PX -0.00001 0.00000 0.00000 0.00047 0.00000 93 3PY 0.00000 -0.00021 -0.00011 0.00000 0.00175 94 3PZ 0.00000 -0.00016 0.00017 0.00000 0.00287 95 9 H 1S 0.00000 -0.00010 0.00061 0.00000 -0.02922 96 2S 0.00000 0.00081 -0.00089 0.00000 -0.02690 97 3PX -0.00001 0.00000 0.00000 -0.00047 0.00000 98 3PY 0.00000 -0.00021 0.00011 0.00000 -0.00175 99 3PZ 0.00000 0.00016 0.00017 0.00000 0.00287 100 10 H 1S 0.00000 0.00640 -0.00796 0.00000 -0.01607 101 2S 0.00000 0.00379 -0.00222 0.00000 -0.01067 102 3PX -0.00048 0.00000 0.00000 0.00043 0.00000 103 3PY 0.00000 0.00023 0.00071 0.00000 0.00064 104 3PZ 0.00000 -0.00015 0.00010 0.00000 -0.00046 105 11 H 1S 0.00000 -0.00640 -0.00796 0.00000 -0.01607 106 2S 0.00000 -0.00379 -0.00222 0.00000 -0.01067 107 3PX -0.00048 0.00000 0.00000 -0.00043 0.00000 108 3PY 0.00000 0.00023 -0.00071 0.00000 -0.00064 109 3PZ 0.00000 0.00015 0.00010 0.00000 -0.00046 86 87 88 89 90 86 2S 0.05017 87 3PX 0.00000 0.00037 88 3PY 0.00000 0.00000 0.00031 89 3PZ 0.00888 0.00000 0.00000 0.00266 90 8 H 1S -0.02462 0.00000 -0.00360 -0.00036 0.38375 91 2S -0.01538 0.00000 -0.00200 -0.00137 0.13290 92 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 93 3PY 0.00192 0.00000 0.00003 -0.00011 -0.02658 94 3PZ 0.00111 0.00000 -0.00013 0.00014 0.01397 95 9 H 1S -0.02462 0.00000 0.00360 -0.00036 -0.01556 96 2S -0.01538 0.00000 0.00200 -0.00137 -0.01132 97 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 98 3PY -0.00192 0.00000 0.00003 0.00011 0.00004 99 3PZ 0.00111 0.00000 0.00013 0.00014 -0.00058 100 10 H 1S -0.01473 0.00000 0.00076 -0.00011 -0.02481 101 2S -0.00731 0.00000 0.00074 -0.00021 -0.02047 102 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 103 3PY 0.00088 0.00000 0.00003 0.00000 -0.00144 104 3PZ -0.00040 0.00000 -0.00004 0.00001 0.00285 105 11 H 1S -0.01473 0.00000 -0.00076 -0.00011 0.00703 106 2S -0.00731 0.00000 -0.00074 -0.00021 0.00873 107 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 108 3PY -0.00088 0.00000 0.00003 0.00000 0.00037 109 3PZ -0.00040 0.00000 0.00004 0.00001 0.00017 91 92 93 94 95 91 2S 0.05314 92 3PX 0.00000 0.00041 93 3PY -0.00810 0.00000 0.00215 94 3PZ 0.00416 0.00000 -0.00099 0.00080 95 9 H 1S -0.01132 0.00000 -0.00004 -0.00058 0.38375 96 2S -0.00468 0.00000 -0.00002 -0.00085 0.13290 97 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00000 0.00003 -0.00001 0.02658 99 3PZ -0.00085 0.00000 0.00001 0.00006 0.01397 100 10 H 1S -0.01581 0.00000 -0.00072 -0.00340 0.00703 101 2S -0.00934 0.00000 0.00037 -0.00221 0.00873 102 3PX 0.00000 0.00026 0.00000 0.00000 0.00000 103 3PY -0.00032 0.00000 0.00016 0.00002 -0.00037 104 3PZ 0.00236 0.00000 0.00000 -0.00003 0.00017 105 11 H 1S 0.01414 0.00000 0.00033 -0.00023 -0.02481 106 2S 0.00927 0.00000 0.00011 0.00001 -0.02047 107 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 108 3PY 0.00063 0.00000 -0.00003 -0.00002 0.00144 109 3PZ 0.00030 0.00000 0.00000 -0.00003 0.00285 96 97 98 99 100 96 2S 0.05314 97 3PX 0.00000 0.00041 98 3PY 0.00810 0.00000 0.00215 99 3PZ 0.00416 0.00000 0.00099 0.00080 100 10 H 1S 0.01414 0.00000 -0.00033 -0.00023 0.38868 101 2S 0.00927 0.00000 -0.00011 0.00001 0.12237 102 3PX 0.00000 -0.00017 0.00000 0.00000 0.00000 103 3PY -0.00063 0.00000 -0.00003 0.00002 -0.02553 104 3PZ 0.00030 0.00000 0.00000 -0.00003 -0.01679 105 11 H 1S -0.01581 0.00000 0.00072 -0.00340 -0.00986 106 2S -0.00934 0.00000 -0.00037 -0.00221 -0.01761 107 3PX 0.00000 0.00026 0.00000 0.00000 0.00000 108 3PY 0.00032 0.00000 0.00016 -0.00002 0.00095 109 3PZ 0.00236 0.00000 0.00000 -0.00003 0.00037 101 102 103 104 105 101 2S 0.04253 102 3PX 0.00000 0.00033 103 3PY -0.00722 0.00000 0.00194 104 3PZ -0.00469 0.00000 0.00114 0.00108 105 11 H 1S -0.01761 0.00000 -0.00095 0.00037 0.38868 106 2S -0.01039 0.00000 0.00046 0.00095 0.12237 107 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 108 3PY -0.00046 0.00000 -0.00013 -0.00001 0.02553 109 3PZ 0.00095 0.00000 0.00001 0.00015 -0.01679 106 107 108 109 106 2S 0.04253 107 3PX 0.00000 0.00033 108 3PY 0.00722 0.00000 0.00194 109 3PZ -0.00469 0.00000 -0.00114 0.00108 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06292 2 2S -0.02306 0.29894 3 3S -0.02220 0.16744 0.18480 4 4PX 0.00000 0.00000 0.00000 0.27665 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42217 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10225 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07494 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00057 0.00004 0.00000 -0.00206 16 2S -0.00056 0.01160 0.00357 0.00000 0.03002 17 3S -0.00019 0.00435 -0.01057 0.00000 0.01925 18 4PX 0.00000 0.00000 0.00000 0.02030 0.00000 19 4PY -0.00200 0.02977 0.02096 0.00000 0.04770 20 4PZ -0.00075 0.01104 0.00545 0.00000 0.02838 21 5PX 0.00000 0.00000 0.00000 0.03241 0.00000 22 5PY -0.00146 0.01687 0.00641 0.00000 0.00536 23 5PZ -0.00083 0.00829 0.00266 0.00000 0.00850 24 6D 0 -0.00002 0.00016 0.00005 0.00000 0.00024 25 6D+1 0.00000 0.00000 0.00000 0.00083 0.00000 26 6D-1 -0.00056 0.00393 0.00154 0.00000 0.00564 27 6D+2 -0.00031 0.00190 0.00040 0.00000 0.00023 28 6D-2 0.00000 0.00000 0.00000 0.00373 0.00000 29 3 C 1S 0.00000 -0.00057 0.00004 0.00000 -0.00206 30 2S -0.00056 0.01160 0.00357 0.00000 0.03002 31 3S -0.00019 0.00435 -0.01057 0.00000 0.01925 32 4PX 0.00000 0.00000 0.00000 0.02030 0.00000 33 4PY -0.00200 0.02977 0.02096 0.00000 0.04770 34 4PZ -0.00075 0.01104 0.00545 0.00000 0.02838 35 5PX 0.00000 0.00000 0.00000 0.03241 0.00000 36 5PY -0.00146 0.01687 0.00641 0.00000 0.00536 37 5PZ -0.00083 0.00829 0.00266 0.00000 0.00850 38 6D 0 -0.00002 0.00016 0.00005 0.00000 0.00024 39 6D+1 0.00000 0.00000 0.00000 0.00083 0.00000 40 6D-1 -0.00056 0.00393 0.00154 0.00000 0.00564 41 6D+2 -0.00031 0.00190 0.00040 0.00000 0.00023 42 6D-2 0.00000 0.00000 0.00000 0.00373 0.00000 43 4 C 1S 0.00000 0.00000 0.00021 0.00000 0.00000 44 2S 0.00000 -0.00007 -0.00256 0.00000 -0.00011 45 3S 0.00004 -0.00061 -0.00142 0.00000 -0.00074 46 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 47 4PY 0.00000 -0.00003 -0.00176 0.00000 -0.00003 48 4PZ 0.00000 -0.00033 -0.00147 0.00000 -0.00037 49 5PX 0.00000 0.00000 0.00000 -0.00087 0.00000 50 5PY 0.00010 -0.00136 -0.00096 0.00000 -0.00009 51 5PZ 0.00017 -0.00227 -0.00422 0.00000 -0.00107 52 6D 0 0.00000 0.00001 0.00023 0.00000 0.00002 53 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000 54 6D-1 0.00000 0.00016 0.00035 0.00000 0.00020 55 6D+2 0.00000 -0.00001 -0.00010 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 57 5 C 1S 0.00000 0.00000 0.00021 0.00000 0.00000 58 2S 0.00000 -0.00007 -0.00256 0.00000 -0.00011 59 3S 0.00004 -0.00061 -0.00142 0.00000 -0.00074 60 4PX 0.00000 0.00000 0.00000 0.00002 0.00000 61 4PY 0.00000 -0.00003 -0.00176 0.00000 -0.00003 62 4PZ 0.00000 -0.00033 -0.00147 0.00000 -0.00037 63 5PX 0.00000 0.00000 0.00000 -0.00087 0.00000 64 5PY 0.00010 -0.00136 -0.00096 0.00000 -0.00009 65 5PZ 0.00017 -0.00227 -0.00422 0.00000 -0.00107 66 6D 0 0.00000 0.00001 0.00023 0.00000 0.00002 67 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000 68 6D-1 0.00000 0.00016 0.00035 0.00000 0.00020 69 6D+2 0.00000 -0.00001 -0.00010 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 71 6 N 1S 0.00000 0.00000 0.00003 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00007 0.00000 0.00000 73 3S 0.00000 0.00007 0.00045 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 -0.00242 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 -0.00078 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 79 5PZ 0.00001 -0.00010 -0.01352 0.00000 0.00000 80 6D 0 0.00000 0.00000 -0.00015 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00433 0.05220 0.06489 0.00000 0.00000 86 2S -0.00109 0.01170 0.02533 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00229 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00244 89 3PZ -0.00117 0.00811 0.00389 0.00000 0.00000 90 8 H 1S 0.00001 -0.00054 -0.00621 0.00000 -0.00162 91 2S 0.00019 -0.00251 -0.00985 0.00000 -0.00547 92 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 93 3PY 0.00000 0.00003 -0.00016 0.00000 0.00018 94 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001 95 9 H 1S 0.00001 -0.00054 -0.00621 0.00000 -0.00162 96 2S 0.00019 -0.00251 -0.00985 0.00000 -0.00547 97 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 98 3PY 0.00000 0.00003 -0.00016 0.00000 0.00018 99 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001 100 10 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 101 2S 0.00000 0.00012 0.00059 0.00000 0.00027 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 11 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000 106 2S 0.00000 0.00012 0.00059 0.00000 0.00027 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.39592 7 5PX 0.00000 0.13541 8 5PY 0.00000 0.00000 0.04988 9 5PZ 0.07109 0.00000 0.00000 0.05278 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00278 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00071 0.00000 -0.00195 -0.00009 -0.00002 16 2S 0.01023 0.00000 0.02025 0.00280 0.00019 17 3S 0.00931 0.00000 0.01466 0.00264 0.00009 18 4PX 0.00000 0.03055 0.00000 0.00000 0.00000 19 4PY 0.02485 0.00000 0.00368 0.00981 0.00023 20 4PZ 0.00056 0.00000 0.00994 -0.00594 0.00343 21 5PX 0.00000 0.05745 0.00000 0.00000 0.00000 22 5PY 0.00934 0.00000 -0.00419 0.00527 -0.00004 23 5PZ -0.00211 0.00000 0.00514 -0.00577 0.00109 24 6D 0 0.00323 0.00000 0.00007 0.00119 -0.00036 25 6D+1 0.00000 0.00061 0.00000 0.00000 0.00000 26 6D-1 -0.00001 0.00000 0.00020 -0.00016 -0.00015 27 6D+2 0.00260 0.00000 -0.00007 0.00036 -0.00021 28 6D-2 0.00000 0.00232 0.00000 0.00000 0.00000 29 3 C 1S -0.00071 0.00000 -0.00195 -0.00009 -0.00002 30 2S 0.01023 0.00000 0.02025 0.00280 0.00019 31 3S 0.00931 0.00000 0.01466 0.00264 0.00009 32 4PX 0.00000 0.03055 0.00000 0.00000 0.00000 33 4PY 0.02485 0.00000 0.00368 0.00981 0.00023 34 4PZ 0.00056 0.00000 0.00994 -0.00594 0.00343 35 5PX 0.00000 0.05745 0.00000 0.00000 0.00000 36 5PY 0.00934 0.00000 -0.00419 0.00527 -0.00004 37 5PZ -0.00211 0.00000 0.00514 -0.00577 0.00109 38 6D 0 0.00323 0.00000 0.00007 0.00119 -0.00036 39 6D+1 0.00000 0.00061 0.00000 0.00000 0.00000 40 6D-1 -0.00001 0.00000 0.00020 -0.00016 -0.00015 41 6D+2 0.00260 0.00000 -0.00007 0.00036 -0.00021 42 6D-2 0.00000 0.00232 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00010 0.00045 0.00000 44 2S -0.00022 0.00000 -0.00103 -0.00469 0.00012 45 3S -0.00371 0.00000 -0.00185 -0.00795 0.00032 46 4PX 0.00000 -0.00034 0.00000 0.00000 0.00000 47 4PY -0.00005 0.00000 -0.00013 -0.00130 -0.00002 48 4PZ -0.00065 0.00000 -0.00171 -0.00414 0.00034 49 5PX 0.00000 -0.00459 0.00000 0.00000 0.00000 50 5PY -0.00112 0.00000 0.00095 -0.00170 0.00015 51 5PZ -0.00464 0.00000 -0.00189 -0.00544 0.00021 52 6D 0 0.00009 0.00000 -0.00005 0.00002 0.00001 53 6D+1 0.00000 0.00084 0.00000 0.00000 0.00000 54 6D-1 0.00025 0.00000 0.00005 0.00043 0.00003 55 6D+2 0.00000 0.00000 0.00000 -0.00004 -0.00001 56 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00010 0.00045 0.00000 58 2S -0.00022 0.00000 -0.00103 -0.00469 0.00012 59 3S -0.00371 0.00000 -0.00185 -0.00795 0.00032 60 4PX 0.00000 -0.00034 0.00000 0.00000 0.00000 61 4PY -0.00005 0.00000 -0.00013 -0.00130 -0.00002 62 4PZ -0.00065 0.00000 -0.00171 -0.00414 0.00034 63 5PX 0.00000 -0.00459 0.00000 0.00000 0.00000 64 5PY -0.00112 0.00000 0.00095 -0.00170 0.00015 65 5PZ -0.00464 0.00000 -0.00189 -0.00544 0.00021 66 6D 0 0.00009 0.00000 -0.00005 0.00002 0.00001 67 6D+1 0.00000 0.00084 0.00000 0.00000 0.00000 68 6D-1 0.00025 0.00000 0.00005 0.00043 0.00003 69 6D+2 0.00000 0.00000 0.00000 -0.00004 -0.00001 70 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00011 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00098 -0.00001 73 3S -0.00005 0.00000 0.00000 -0.00232 -0.00014 74 4PX 0.00000 -0.00102 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.00026 0.00000 0.00000 76 4PZ -0.00002 0.00000 0.00000 -0.00169 -0.00001 77 5PX 0.00000 -0.00658 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.00079 0.00000 0.00000 79 5PZ -0.00033 0.00000 0.00000 -0.00353 -0.00031 80 6D 0 -0.00001 0.00000 0.00000 -0.00014 0.00000 81 6D+1 0.00000 -0.00009 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.13534 0.00000 0.00000 0.05958 0.00855 86 2S 0.02681 0.00000 0.00000 0.02243 0.00076 87 3PX 0.00000 0.00207 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00103 0.00000 0.00000 89 3PZ 0.00900 0.00000 0.00000 0.00008 0.00018 90 8 H 1S -0.00002 0.00000 -0.00318 -0.00035 0.00041 91 2S 0.00012 0.00000 -0.00644 0.00000 0.00027 92 3PX 0.00000 0.00029 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00041 -0.00001 0.00005 94 3PZ -0.00002 0.00000 0.00003 -0.00018 0.00000 95 9 H 1S -0.00002 0.00000 -0.00318 -0.00035 0.00041 96 2S 0.00012 0.00000 -0.00644 0.00000 0.00027 97 3PX 0.00000 0.00029 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00041 -0.00001 0.00005 99 3PZ -0.00002 0.00000 0.00003 -0.00018 0.00000 100 10 H 1S 0.00000 0.00000 0.00043 0.00029 0.00000 101 2S 0.00019 0.00000 0.00134 0.00107 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 11 H 1S 0.00000 0.00000 0.00043 0.00029 0.00000 106 2S 0.00019 0.00000 0.00134 0.00107 -0.00001 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00096 12 6D-1 0.00000 0.00319 13 6D+2 0.00000 0.00000 0.00163 14 6D-2 0.00000 0.00000 0.00000 0.00202 15 2 C 1S 0.00000 -0.00057 -0.00031 0.00000 2.06287 16 2S 0.00000 0.00392 0.00187 0.00000 -0.02247 17 3S 0.00000 0.00124 0.00065 0.00000 -0.02431 18 4PX 0.00155 0.00000 0.00000 0.00398 0.00000 19 4PY 0.00000 0.00527 0.00026 0.00000 0.00000 20 4PZ 0.00000 0.00001 0.00261 0.00000 0.00000 21 5PX 0.00096 0.00000 0.00000 0.00294 0.00000 22 5PY 0.00000 0.00023 -0.00011 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00035 0.00000 0.00000 24 6D 0 0.00000 -0.00022 -0.00026 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.00030 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 -0.00001 0.00003 0.00000 0.00000 28 6D-2 0.00025 0.00000 0.00000 0.00005 0.00000 29 3 C 1S 0.00000 -0.00057 -0.00031 0.00000 0.00000 30 2S 0.00000 0.00392 0.00187 0.00000 0.00000 31 3S 0.00000 0.00124 0.00065 0.00000 -0.00005 32 4PX 0.00155 0.00000 0.00000 0.00398 0.00000 33 4PY 0.00000 0.00527 0.00026 0.00000 0.00000 34 4PZ 0.00000 0.00001 0.00261 0.00000 0.00000 35 5PX 0.00096 0.00000 0.00000 0.00294 0.00000 36 5PY 0.00000 0.00023 -0.00011 0.00000 0.00020 37 5PZ 0.00000 0.00000 0.00035 0.00000 0.00000 38 6D 0 0.00000 -0.00022 -0.00026 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 -0.00030 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 -0.00001 0.00003 0.00000 0.00000 42 6D-2 0.00025 0.00000 0.00000 0.00005 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00009 -0.00003 0.00000 -0.00057 45 3S 0.00000 0.00015 -0.00008 0.00000 0.00019 46 4PX 0.00003 0.00000 0.00000 0.00008 0.00000 47 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00031 -0.00006 0.00000 -0.00275 49 5PX 0.00005 0.00000 0.00000 0.00051 0.00000 50 5PY 0.00000 0.00000 0.00002 0.00000 -0.00001 51 5PZ 0.00000 0.00028 -0.00010 0.00000 -0.00126 52 6D 0 0.00000 0.00005 0.00000 0.00000 -0.00090 53 6D+1 0.00002 0.00000 0.00000 0.00002 0.00000 54 6D-1 0.00000 0.00005 0.00000 0.00000 -0.00001 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00009 -0.00003 0.00000 0.00000 59 3S 0.00000 0.00015 -0.00008 0.00000 0.00003 60 4PX 0.00003 0.00000 0.00000 0.00008 0.00000 61 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00031 -0.00006 0.00000 0.00000 63 5PX 0.00005 0.00000 0.00000 0.00051 0.00000 64 5PY 0.00000 0.00000 0.00002 0.00000 0.00004 65 5PZ 0.00000 0.00028 -0.00010 0.00000 0.00005 66 6D 0 0.00000 0.00005 0.00000 0.00000 0.00000 67 6D+1 0.00002 0.00000 0.00000 0.00002 0.00000 68 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX -0.00006 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -0.00004 0.00000 0.00000 0.00002 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00016 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 86 2S 0.00000 0.00000 0.00000 0.00000 0.00022 87 3PX -0.00026 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.00008 0.00048 0.00000 -0.00436 91 2S 0.00000 -0.00008 0.00027 0.00000 -0.00121 92 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 93 3PY 0.00000 0.00000 0.00007 0.00000 -0.00091 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 95 9 H 1S 0.00000 -0.00008 0.00048 0.00000 0.00000 96 2S 0.00000 -0.00008 0.00027 0.00000 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 98 3PY 0.00000 0.00000 0.00007 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2S 0.00000 0.00001 0.00000 0.00000 0.00023 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.28928 17 3S 0.18102 0.19520 18 4PX 0.00000 0.00000 0.31243 19 4PY 0.00000 0.00000 0.00000 0.39181 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.40655 21 5PX 0.00000 0.00000 0.12597 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.07587 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.08271 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 30 2S -0.00008 0.00055 0.00000 -0.00035 0.00000 31 3S 0.00055 0.00459 0.00000 -0.00305 0.00000 32 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000 33 4PY -0.00035 -0.00305 0.00000 -0.00106 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 -0.00147 0.00000 0.00000 36 5PY -0.00336 -0.00733 0.00000 -0.00701 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00102 38 6D 0 0.00009 0.00016 0.00000 0.00025 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 41 6D+2 0.00008 0.00016 0.00000 0.00037 0.00000 42 6D-2 0.00000 0.00000 0.00010 0.00000 0.00000 43 4 C 1S -0.00056 -0.00091 0.00000 0.00000 -0.00275 44 2S 0.01170 0.00716 0.00000 0.00008 0.04153 45 3S 0.00187 -0.01161 0.00000 0.00006 0.02755 46 4PX 0.00000 0.00000 0.02072 0.00000 0.00000 47 4PY 0.00001 -0.00016 0.00000 0.00130 0.00015 48 4PZ 0.04011 0.03546 0.00000 0.00007 0.09997 49 5PX 0.00000 0.00000 0.03037 0.00000 0.00000 50 5PY -0.00007 -0.00034 0.00000 -0.00061 -0.00059 51 5PZ 0.01491 0.01320 0.00000 -0.00003 0.01389 52 6D 0 0.00605 0.00235 0.00000 0.00005 0.00609 53 6D+1 0.00000 0.00000 0.00542 0.00000 0.00000 54 6D-1 0.00004 0.00005 0.00000 0.00582 0.00007 55 6D+2 0.00000 0.00000 0.00000 0.00001 -0.00001 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 58 2S -0.00001 0.00046 0.00000 -0.00003 -0.00002 59 3S -0.00055 -0.00024 0.00000 -0.00102 -0.00043 60 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 61 4PY -0.00003 -0.00070 0.00000 -0.00004 -0.00006 62 4PZ -0.00001 -0.00013 0.00000 -0.00006 0.00002 63 5PX 0.00000 0.00000 -0.00248 0.00000 0.00000 64 5PY -0.00040 -0.00031 0.00000 -0.00038 0.00005 65 5PZ -0.00064 -0.00108 0.00000 -0.00132 -0.00012 66 6D 0 0.00000 -0.00002 0.00000 0.00000 -0.00001 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00002 -0.00023 0.00000 -0.00002 0.00000 69 6D+2 -0.00001 -0.00002 0.00000 0.00000 -0.00001 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 72 2S -0.00001 0.00122 0.00000 -0.00002 -0.00004 73 3S 0.00040 0.00582 0.00000 -0.00038 -0.00073 74 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 75 4PY -0.00003 -0.00066 0.00000 -0.00002 -0.00012 76 4PZ -0.00014 -0.00251 0.00000 -0.00005 -0.00044 77 5PX 0.00000 0.00000 -0.00075 0.00000 0.00000 78 5PY -0.00039 -0.00168 0.00000 -0.00015 -0.00154 79 5PZ -0.00354 -0.01275 0.00000 -0.00065 -0.00756 80 6D 0 0.00001 0.00001 0.00000 -0.00001 0.00003 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00001 0.00001 0.00000 0.00001 0.00005 83 6D+2 -0.00001 -0.00003 0.00000 0.00000 -0.00002 84 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000 85 7 H 1S -0.00054 -0.00606 0.00000 -0.00054 -0.00109 86 2S -0.00276 -0.00743 0.00000 -0.00102 -0.00439 87 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 88 3PY 0.00004 0.00012 0.00000 0.00007 0.00004 89 3PZ 0.00000 -0.00025 0.00000 0.00001 0.00007 90 8 H 1S 0.05201 0.05975 0.00000 0.10424 0.02965 91 2S 0.01260 0.01865 0.00000 0.02047 0.00625 92 3PX 0.00000 0.00000 0.00259 0.00000 0.00000 93 3PY 0.00625 0.00297 0.00000 0.00407 0.00344 94 3PZ 0.00172 0.00088 0.00000 0.00351 0.00027 95 9 H 1S 0.00000 0.00019 0.00000 0.00000 0.00000 96 2S 0.00013 0.00063 0.00000 0.00049 0.00005 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00066 -0.00788 0.00000 -0.00022 -0.00173 101 2S -0.00298 -0.00980 0.00000 -0.00122 -0.00434 102 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 103 3PY -0.00001 -0.00016 0.00000 0.00001 -0.00004 104 3PZ 0.00005 0.00003 0.00000 -0.00001 0.00021 105 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 106 2S -0.00002 0.00002 0.00000 -0.00003 -0.00001 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.18333 22 5PY 0.00000 0.06193 23 5PZ 0.00000 0.00000 0.06826 24 6D 0 0.00000 0.00000 0.00000 0.00293 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00132 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00020 0.00000 0.00000 0.00000 30 2S 0.00000 -0.00336 0.00000 0.00009 0.00000 31 3S 0.00000 -0.00733 0.00000 0.00016 0.00000 32 4PX -0.00147 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.00701 0.00000 0.00025 0.00000 34 4PZ 0.00000 0.00000 0.00102 0.00000 0.00000 35 5PX -0.00822 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.00697 0.00000 0.00027 0.00000 37 5PZ 0.00000 0.00000 0.00402 0.00000 0.00000 38 6D 0 0.00000 0.00027 0.00000 0.00003 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 -0.00019 0.00000 0.00000 41 6D+2 0.00000 0.00038 0.00000 0.00003 0.00000 42 6D-2 0.00058 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.00007 -0.00184 -0.00090 0.00000 44 2S 0.00000 0.00042 0.02077 0.00619 0.00000 45 3S 0.00000 0.00017 0.01504 0.00191 0.00000 46 4PX 0.03346 0.00000 0.00000 0.00000 0.00456 47 4PY 0.00000 0.00490 0.00026 0.00007 0.00000 48 4PZ 0.00000 -0.00001 0.02167 0.00638 0.00000 49 5PX 0.05786 0.00000 0.00000 0.00000 0.00307 50 5PY 0.00000 -0.00338 -0.00041 -0.00001 0.00000 51 5PZ 0.00000 0.00004 0.00091 -0.00035 0.00000 52 6D 0 0.00000 -0.00002 -0.00051 0.00015 0.00000 53 6D+1 0.00387 0.00000 0.00000 0.00000 0.00004 54 6D-1 0.00000 0.00215 0.00001 -0.00001 0.00000 55 6D+2 0.00000 -0.00002 0.00000 0.00000 0.00000 56 6D-2 0.00001 0.00000 0.00000 0.00000 -0.00002 57 5 C 1S 0.00000 -0.00010 -0.00005 0.00000 0.00000 58 2S 0.00000 0.00119 0.00024 0.00000 0.00000 59 3S 0.00000 -0.00113 0.00002 -0.00001 0.00000 60 4PX -0.00257 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00082 -0.00056 0.00000 0.00000 62 4PZ 0.00000 -0.00159 0.00020 -0.00001 0.00000 63 5PX -0.01399 0.00000 0.00000 0.00000 -0.00006 64 5PY 0.00000 -0.00204 0.00220 0.00000 0.00000 65 5PZ 0.00000 -0.00217 -0.00001 -0.00003 0.00000 66 6D 0 0.00000 -0.00003 -0.00017 0.00000 0.00000 67 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.00009 -0.00004 0.00000 0.00000 69 6D+2 0.00000 0.00016 -0.00013 0.00000 0.00000 70 6D-2 -0.00014 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00003 -0.00012 0.00000 0.00000 72 2S 0.00000 -0.00071 0.00146 -0.00001 0.00000 73 3S 0.00000 -0.00244 0.00351 -0.00007 0.00000 74 4PX -0.00105 0.00000 0.00000 0.00000 0.00004 75 4PY 0.00000 -0.00007 -0.00204 -0.00002 0.00000 76 4PZ 0.00000 0.00361 -0.00630 0.00002 0.00000 77 5PX -0.00584 0.00000 0.00000 0.00000 0.00056 78 5PY 0.00000 0.00008 -0.00415 -0.00010 0.00000 79 5PZ 0.00000 0.01107 -0.01921 -0.00004 0.00000 80 6D 0 0.00000 0.00009 -0.00001 0.00001 0.00000 81 6D+1 -0.00004 0.00000 0.00000 0.00000 0.00001 82 6D-1 0.00000 0.00000 -0.00003 0.00001 0.00000 83 6D+2 0.00000 -0.00002 -0.00007 0.00000 0.00000 84 6D-2 0.00021 0.00000 0.00000 0.00000 0.00001 85 7 H 1S 0.00000 -0.00399 -0.00207 0.00047 0.00000 86 2S 0.00000 -0.00327 -0.00616 0.00034 0.00000 87 3PX 0.00032 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00006 0.00009 0.00001 0.00000 89 3PZ 0.00000 -0.00012 0.00019 0.00002 0.00000 90 8 H 1S 0.00000 0.04688 0.01341 0.00063 0.00000 91 2S 0.00000 0.01562 0.00618 0.00007 0.00000 92 3PX 0.00256 0.00000 0.00000 0.00000 -0.00007 93 3PY 0.00000 -0.00023 0.00048 -0.00006 0.00000 94 3PZ 0.00000 0.00055 0.00039 -0.00015 0.00000 95 9 H 1S 0.00000 0.00084 0.00011 0.00000 0.00000 96 2S 0.00000 0.00329 0.00037 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00002 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 -0.00111 -0.00983 0.00009 0.00000 101 2S 0.00000 -0.00188 -0.00836 -0.00007 0.00000 102 3PX 0.00033 0.00000 0.00000 0.00000 0.00001 103 3PY 0.00000 -0.00001 -0.00023 0.00001 0.00000 104 3PZ 0.00000 0.00003 0.00037 0.00004 0.00000 105 11 H 1S 0.00000 0.00010 -0.00003 0.00000 0.00000 106 2S 0.00000 0.00001 -0.00013 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00329 27 6D+2 0.00000 0.00102 28 6D-2 0.00000 0.00000 0.00108 29 3 C 1S 0.00000 0.00000 0.00000 2.06287 30 2S 0.00000 0.00008 0.00000 -0.02247 0.28928 31 3S 0.00000 0.00016 0.00000 -0.02431 0.18102 32 4PX 0.00000 0.00000 0.00010 0.00000 0.00000 33 4PY 0.00000 0.00037 0.00000 0.00000 0.00000 34 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00058 0.00000 0.00000 36 5PY 0.00000 0.00038 0.00000 0.00000 0.00000 37 5PZ -0.00019 0.00000 0.00000 0.00000 0.00000 38 6D 0 0.00000 0.00003 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00005 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 45 3S -0.00002 0.00000 0.00000 0.00003 -0.00055 46 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 47 4PY 0.00492 0.00001 0.00000 0.00000 -0.00003 48 4PZ 0.00007 -0.00001 0.00000 0.00000 -0.00001 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00167 -0.00001 0.00000 0.00004 -0.00040 51 5PZ 0.00001 0.00000 0.00000 0.00005 -0.00064 52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000 54 6D-1 -0.00138 0.00000 0.00000 0.00000 -0.00002 55 6D+2 -0.00001 0.00002 0.00000 0.00000 -0.00001 56 6D-2 0.00000 0.00000 -0.00006 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00056 58 2S -0.00002 0.00000 0.00000 -0.00057 0.01170 59 3S -0.00015 -0.00003 0.00000 0.00019 0.00187 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00004 0.00000 0.00000 0.00000 0.00001 62 4PZ 0.00000 -0.00001 0.00000 -0.00275 0.04011 63 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 64 5PY -0.00024 -0.00004 0.00000 -0.00001 -0.00007 65 5PZ 0.00001 -0.00005 0.00000 -0.00126 0.01491 66 6D 0 0.00000 0.00000 0.00000 -0.00090 0.00605 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00002 0.00001 0.00000 -0.00001 0.00004 69 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00006 0.00000 0.00000 0.00000 -0.00001 73 3S 0.00033 0.00000 0.00000 -0.00002 0.00040 74 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 75 4PY 0.00009 0.00000 0.00000 0.00000 -0.00003 76 4PZ 0.00010 0.00001 0.00000 0.00000 -0.00014 77 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000 78 5PY 0.00018 0.00000 0.00000 0.00002 -0.00039 79 5PZ 0.00043 0.00009 0.00000 0.00016 -0.00354 80 6D 0 0.00001 0.00000 0.00000 0.00000 0.00001 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00003 0.00000 0.00000 0.00000 0.00001 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00048 -0.00012 0.00000 0.00001 -0.00054 86 2S 0.00020 -0.00010 0.00000 0.00022 -0.00276 87 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 88 3PY 0.00002 0.00000 0.00000 0.00000 0.00004 89 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00508 0.00228 0.00000 0.00000 0.00000 91 2S 0.00048 0.00017 0.00000 -0.00001 0.00013 92 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000 93 3PY 0.00011 0.00001 0.00000 0.00000 0.00000 94 3PZ -0.00014 -0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 -0.00436 0.05201 96 2S 0.00001 0.00000 0.00000 -0.00121 0.01260 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00091 0.00625 99 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00172 100 10 H 1S 0.00065 0.00000 0.00000 0.00000 0.00000 101 2S 0.00040 0.00001 0.00000 0.00000 -0.00002 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00066 106 2S 0.00002 0.00001 0.00000 0.00023 -0.00298 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 31 32 33 34 35 31 3S 0.19520 32 4PX 0.00000 0.31243 33 4PY 0.00000 0.00000 0.39181 34 4PZ 0.00000 0.00000 0.00000 0.40655 35 5PX 0.00000 0.12597 0.00000 0.00000 0.18333 36 5PY 0.00000 0.00000 0.07587 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.08271 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00005 0.00000 0.00000 0.00000 0.00000 44 2S 0.00046 0.00000 -0.00003 -0.00002 0.00000 45 3S -0.00024 0.00000 -0.00102 -0.00043 0.00000 46 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00257 47 4PY -0.00070 0.00000 -0.00004 -0.00006 0.00000 48 4PZ -0.00013 0.00000 -0.00006 0.00002 0.00000 49 5PX 0.00000 -0.00248 0.00000 0.00000 -0.01399 50 5PY -0.00031 0.00000 -0.00038 0.00005 0.00000 51 5PZ -0.00108 0.00000 -0.00132 -0.00012 0.00000 52 6D 0 -0.00002 0.00000 0.00000 -0.00001 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 54 6D-1 -0.00023 0.00000 -0.00002 0.00000 0.00000 55 6D+2 -0.00002 0.00000 0.00000 -0.00001 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00014 57 5 C 1S -0.00091 0.00000 0.00000 -0.00275 0.00000 58 2S 0.00716 0.00000 0.00008 0.04153 0.00000 59 3S -0.01161 0.00000 0.00006 0.02755 0.00000 60 4PX 0.00000 0.02072 0.00000 0.00000 0.03346 61 4PY -0.00016 0.00000 0.00130 0.00015 0.00000 62 4PZ 0.03546 0.00000 0.00007 0.09997 0.00000 63 5PX 0.00000 0.03037 0.00000 0.00000 0.05786 64 5PY -0.00034 0.00000 -0.00061 -0.00059 0.00000 65 5PZ 0.01320 0.00000 -0.00003 0.01389 0.00000 66 6D 0 0.00235 0.00000 0.00005 0.00609 0.00000 67 6D+1 0.00000 0.00542 0.00000 0.00000 0.00387 68 6D-1 0.00005 0.00000 0.00582 0.00007 0.00000 69 6D+2 0.00000 0.00000 0.00001 -0.00001 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 71 6 N 1S -0.00012 0.00000 0.00000 0.00000 0.00000 72 2S 0.00122 0.00000 -0.00002 -0.00004 0.00000 73 3S 0.00582 0.00000 -0.00038 -0.00073 0.00000 74 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00105 75 4PY -0.00066 0.00000 -0.00002 -0.00012 0.00000 76 4PZ -0.00251 0.00000 -0.00005 -0.00044 0.00000 77 5PX 0.00000 -0.00075 0.00000 0.00000 -0.00584 78 5PY -0.00168 0.00000 -0.00015 -0.00154 0.00000 79 5PZ -0.01275 0.00000 -0.00065 -0.00756 0.00000 80 6D 0 0.00001 0.00000 -0.00001 0.00003 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 82 6D-1 0.00001 0.00000 0.00001 0.00005 0.00000 83 6D+2 -0.00003 0.00000 0.00000 -0.00002 0.00000 84 6D-2 0.00000 0.00002 0.00000 0.00000 0.00021 85 7 H 1S -0.00606 0.00000 -0.00054 -0.00109 0.00000 86 2S -0.00743 0.00000 -0.00102 -0.00439 0.00000 87 3PX 0.00000 0.00003 0.00000 0.00000 0.00032 88 3PY 0.00012 0.00000 0.00007 0.00004 0.00000 89 3PZ -0.00025 0.00000 0.00001 0.00007 0.00000 90 8 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 91 2S 0.00063 0.00000 0.00049 0.00005 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.05975 0.00000 0.10424 0.02965 0.00000 96 2S 0.01865 0.00000 0.02047 0.00625 0.00000 97 3PX 0.00000 0.00259 0.00000 0.00000 0.00256 98 3PY 0.00297 0.00000 0.00407 0.00344 0.00000 99 3PZ 0.00088 0.00000 0.00351 0.00027 0.00000 100 10 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 101 2S 0.00002 0.00000 -0.00003 -0.00001 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S -0.00788 0.00000 -0.00022 -0.00173 0.00000 106 2S -0.00980 0.00000 -0.00122 -0.00434 0.00000 107 3PX 0.00000 0.00003 0.00000 0.00000 0.00033 108 3PY -0.00016 0.00000 0.00001 -0.00004 0.00000 109 3PZ 0.00003 0.00000 -0.00001 0.00021 0.00000 36 37 38 39 40 36 5PY 0.06193 37 5PZ 0.00000 0.06826 38 6D 0 0.00000 0.00000 0.00293 39 6D+1 0.00000 0.00000 0.00000 0.00132 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00329 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00010 -0.00005 0.00000 0.00000 0.00000 44 2S 0.00119 0.00024 0.00000 0.00000 -0.00002 45 3S -0.00113 0.00002 -0.00001 0.00000 -0.00015 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00082 -0.00056 0.00000 0.00000 -0.00004 48 4PZ -0.00159 0.00020 -0.00001 0.00000 0.00000 49 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000 50 5PY -0.00204 0.00220 0.00000 0.00000 -0.00024 51 5PZ -0.00217 -0.00001 -0.00003 0.00000 0.00001 52 6D 0 -0.00003 -0.00017 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00009 -0.00004 0.00000 0.00000 0.00002 55 6D+2 0.00016 -0.00013 0.00000 0.00000 0.00001 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S -0.00007 -0.00184 -0.00090 0.00000 0.00000 58 2S 0.00042 0.02077 0.00619 0.00000 0.00000 59 3S 0.00017 0.01504 0.00191 0.00000 -0.00002 60 4PX 0.00000 0.00000 0.00000 0.00456 0.00000 61 4PY 0.00490 0.00026 0.00007 0.00000 0.00492 62 4PZ -0.00001 0.02167 0.00638 0.00000 0.00007 63 5PX 0.00000 0.00000 0.00000 0.00307 0.00000 64 5PY -0.00338 -0.00041 -0.00001 0.00000 0.00167 65 5PZ 0.00004 0.00091 -0.00035 0.00000 0.00001 66 6D 0 -0.00002 -0.00051 0.00015 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00004 0.00000 68 6D-1 0.00215 0.00001 -0.00001 0.00000 -0.00138 69 6D+2 -0.00002 0.00000 0.00000 0.00000 -0.00001 70 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000 71 6 N 1S -0.00003 -0.00012 0.00000 0.00000 0.00000 72 2S -0.00071 0.00146 -0.00001 0.00000 0.00006 73 3S -0.00244 0.00351 -0.00007 0.00000 0.00033 74 4PX 0.00000 0.00000 0.00000 0.00004 0.00000 75 4PY -0.00007 -0.00204 -0.00002 0.00000 0.00009 76 4PZ 0.00361 -0.00630 0.00002 0.00000 0.00010 77 5PX 0.00000 0.00000 0.00000 0.00056 0.00000 78 5PY 0.00008 -0.00415 -0.00010 0.00000 0.00018 79 5PZ 0.01107 -0.01921 -0.00004 0.00000 0.00043 80 6D 0 0.00009 -0.00001 0.00001 0.00000 0.00001 81 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 82 6D-1 0.00000 -0.00003 0.00001 0.00000 0.00003 83 6D+2 -0.00002 -0.00007 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 85 7 H 1S -0.00399 -0.00207 0.00047 0.00000 0.00048 86 2S -0.00327 -0.00616 0.00034 0.00000 0.00020 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00006 0.00009 0.00001 0.00000 0.00002 89 3PZ -0.00012 0.00019 0.00002 0.00000 0.00007 90 8 H 1S 0.00084 0.00011 0.00000 0.00000 0.00000 91 2S 0.00329 0.00037 0.00000 0.00000 0.00001 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.04688 0.01341 0.00063 0.00000 0.00508 96 2S 0.01562 0.00618 0.00007 0.00000 0.00048 97 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 98 3PY -0.00023 0.00048 -0.00006 0.00000 0.00011 99 3PZ 0.00055 0.00039 -0.00015 0.00000 -0.00014 100 10 H 1S 0.00010 -0.00003 0.00000 0.00000 0.00000 101 2S 0.00001 -0.00013 0.00000 0.00000 0.00002 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S -0.00111 -0.00983 0.00009 0.00000 0.00065 106 2S -0.00188 -0.00836 -0.00007 0.00000 0.00040 107 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 108 3PY -0.00001 -0.00023 0.00001 0.00000 0.00001 109 3PZ 0.00003 0.00037 0.00004 0.00000 0.00005 41 42 43 44 45 41 6D+2 0.00102 42 6D-2 0.00000 0.00108 43 4 C 1S 0.00000 0.00000 2.06146 44 2S 0.00000 0.00000 -0.02331 0.30814 45 3S -0.00003 0.00000 -0.01839 0.15487 0.14146 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 -0.00008 0.00000 0.00000 0.00000 50 5PY -0.00004 0.00000 0.00000 0.00000 0.00000 51 5PZ -0.00005 0.00000 0.00000 0.00000 0.00000 52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00027 58 2S 0.00000 0.00000 0.00000 -0.00011 -0.00316 59 3S 0.00000 0.00000 0.00027 -0.00316 -0.00702 60 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 61 4PY 0.00001 0.00000 0.00000 -0.00066 -0.00531 62 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00001 0.00000 0.00083 -0.01033 -0.01375 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.00000 0.00000 0.00017 0.00021 67 6D+1 0.00000 0.00002 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00002 0.00000 0.00000 0.00010 -0.00009 70 6D-2 0.00000 -0.00006 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 -0.00035 0.00081 72 2S 0.00000 0.00000 -0.00019 0.00549 -0.00539 73 3S 0.00000 0.00000 -0.00140 0.00762 -0.01333 74 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.00102 0.02321 0.01487 76 4PZ 0.00001 0.00000 -0.00044 0.01078 0.00326 77 5PX 0.00000 -0.00016 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.00351 0.02782 0.02010 79 5PZ 0.00009 0.00000 -0.00237 0.02126 0.00858 80 6D 0 0.00000 0.00000 0.00001 -0.00006 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00030 0.00278 0.00076 83 6D+2 0.00000 0.00000 -0.00014 0.00107 0.00018 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00012 0.00000 0.00000 0.00000 0.00027 86 2S -0.00010 0.00000 0.00000 0.00010 0.00112 87 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 8 H 1S 0.00000 0.00000 0.00001 -0.00061 -0.00553 91 2S 0.00000 0.00000 0.00014 -0.00220 -0.00694 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00017 94 3PZ 0.00000 0.00000 0.00000 0.00006 0.00009 95 9 H 1S 0.00228 0.00000 0.00000 0.00000 0.00003 96 2S 0.00017 0.00000 0.00000 0.00003 0.00015 97 3PX 0.00000 -0.00020 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 -0.00438 0.05527 0.05671 101 2S 0.00001 0.00000 -0.00107 0.01318 0.01822 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 -0.00081 0.00574 0.00238 104 3PZ 0.00000 0.00000 -0.00031 0.00236 0.00108 105 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 106 2S 0.00001 0.00000 0.00000 0.00007 0.00039 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PX 0.28406 47 4PY 0.00000 0.39326 48 4PZ 0.00000 0.00000 0.41386 49 5PX 0.10707 0.00000 0.00000 0.14644 50 5PY 0.00000 0.06353 0.00000 0.00000 0.05591 51 5PZ 0.00000 0.00000 0.05001 0.00000 0.00000 52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00083 58 2S 0.00000 -0.00066 0.00000 0.00000 -0.01033 59 3S 0.00000 -0.00531 0.00000 0.00000 -0.01375 60 4PX -0.00010 0.00000 0.00000 -0.00201 0.00000 61 4PY 0.00000 -0.00200 0.00000 0.00000 -0.01096 62 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 63 5PX -0.00201 0.00000 0.00000 -0.00873 0.00000 64 5PY 0.00000 -0.01096 0.00000 0.00000 -0.00696 65 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 66 6D 0 0.00000 0.00055 0.00000 0.00000 0.00003 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 69 6D+2 0.00000 0.00067 0.00000 0.00000 -0.00011 70 6D-2 0.00020 0.00000 0.00000 0.00084 0.00000 71 6 N 1S 0.00000 -0.00153 -0.00052 0.00000 -0.00079 72 2S 0.00000 0.02118 0.00730 0.00000 0.01400 73 3S 0.00000 0.02252 0.00782 0.00000 0.01950 74 4PX 0.01612 0.00000 0.00000 0.02371 0.00000 75 4PY 0.00000 0.04219 0.02296 0.00000 0.00305 76 4PZ 0.00000 0.02766 0.00156 0.00000 -0.00449 77 5PX 0.03476 0.00000 0.00000 0.05481 0.00000 78 5PY 0.00000 0.01230 0.01576 0.00000 -0.00364 79 5PZ 0.00000 0.02422 -0.00971 0.00000 -0.01042 80 6D 0 0.00000 0.00058 0.00070 0.00000 0.00005 81 6D+1 0.00142 0.00000 0.00000 0.00074 0.00000 82 6D-1 0.00000 0.00474 0.00020 0.00000 0.00012 83 6D+2 0.00000 0.00020 0.00149 0.00000 0.00012 84 6D-2 0.00191 0.00000 0.00000 0.00114 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 86 2S 0.00000 -0.00001 0.00052 0.00000 0.00033 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.00027 -0.00133 0.00000 0.00089 91 2S 0.00000 -0.00177 -0.00411 0.00000 -0.00007 92 3PX 0.00003 0.00000 0.00000 0.00030 0.00000 93 3PY 0.00000 0.00002 -0.00002 0.00000 -0.00001 94 3PZ 0.00000 -0.00002 0.00021 0.00000 -0.00011 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 96 2S 0.00000 0.00002 -0.00003 0.00000 -0.00057 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.09452 0.04113 0.00000 0.05754 101 2S 0.00000 0.01687 0.00790 0.00000 0.01887 102 3PX 0.00220 0.00000 0.00000 0.00202 0.00000 103 3PY 0.00000 0.00308 0.00415 0.00000 -0.00047 104 3PZ 0.00000 0.00458 0.00000 0.00000 0.00063 105 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00022 106 2S 0.00000 0.00064 0.00004 0.00000 0.00153 107 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PZ 0.03019 52 6D 0 0.00000 0.00352 53 6D+1 0.00000 0.00000 0.00184 54 6D-1 0.00000 0.00000 0.00000 0.00576 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00179 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00017 0.00000 0.00000 0.00010 59 3S 0.00000 0.00021 0.00000 0.00000 -0.00009 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00055 0.00000 0.00000 0.00067 62 4PZ 0.00002 0.00000 0.00000 -0.00010 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00003 0.00000 0.00000 -0.00011 65 5PZ 0.00002 0.00000 0.00000 -0.00004 0.00000 66 6D 0 0.00000 0.00007 0.00000 0.00000 0.00008 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00004 0.00000 0.00000 -0.00003 0.00000 69 6D+2 0.00000 0.00008 0.00000 0.00000 0.00013 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00051 -0.00001 0.00000 -0.00093 -0.00025 72 2S 0.00456 0.00001 0.00000 0.00716 0.00166 73 3S 0.00654 -0.00004 0.00000 0.00451 0.00073 74 4PX 0.00000 0.00000 0.00152 0.00000 0.00000 75 4PY 0.00068 0.00023 0.00000 0.00747 0.00076 76 4PZ 0.00153 0.00533 0.00000 -0.00040 0.00483 77 5PX 0.00000 0.00000 0.00167 0.00000 0.00000 78 5PY 0.00123 0.00015 0.00000 0.00096 -0.00023 79 5PZ 0.00221 0.00525 0.00000 0.00135 0.00223 80 6D 0 0.00027 0.00014 0.00000 0.00002 0.00014 81 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 82 6D-1 0.00012 -0.00013 0.00000 0.00009 0.00005 83 6D+2 0.00007 -0.00017 0.00000 -0.00001 0.00003 84 6D-2 0.00000 0.00000 -0.00018 0.00000 0.00000 85 7 H 1S 0.00071 0.00000 0.00000 0.00000 0.00000 86 2S 0.00207 0.00002 0.00000 -0.00001 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00489 -0.00001 0.00000 0.00085 0.00003 91 2S -0.00437 -0.00021 0.00000 0.00052 0.00005 92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 3PY -0.00015 0.00002 0.00000 0.00002 0.00000 94 3PZ 0.00026 0.00003 0.00000 0.00006 0.00000 95 9 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 96 2S 0.00014 0.00000 0.00000 0.00002 0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.01264 0.00025 0.00000 0.00742 0.00142 101 2S 0.00485 0.00002 0.00000 0.00061 0.00008 102 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 103 3PY 0.00033 -0.00009 0.00000 0.00012 -0.00002 104 3PZ 0.00000 -0.00020 0.00000 -0.00009 -0.00006 105 11 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 106 2S 0.00014 0.00000 0.00000 0.00002 -0.00002 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D-2 0.00191 57 5 C 1S 0.00000 2.06146 58 2S 0.00000 -0.02331 0.30814 59 3S 0.00000 -0.01839 0.15487 0.14146 60 4PX 0.00020 0.00000 0.00000 0.00000 0.28406 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00084 0.00000 0.00000 0.00000 0.10707 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.00035 0.00081 0.00000 72 2S 0.00000 -0.00019 0.00549 -0.00539 0.00000 73 3S 0.00000 -0.00140 0.00762 -0.01333 0.00000 74 4PX 0.00505 0.00000 0.00000 0.00000 0.01612 75 4PY 0.00000 -0.00102 0.02321 0.01487 0.00000 76 4PZ 0.00000 -0.00044 0.01078 0.00326 0.00000 77 5PX 0.00501 0.00000 0.00000 0.00000 0.03476 78 5PY 0.00000 -0.00351 0.02782 0.02010 0.00000 79 5PZ 0.00000 -0.00237 0.02126 0.00858 0.00000 80 6D 0 0.00000 0.00001 -0.00006 0.00000 0.00000 81 6D+1 0.00039 0.00000 0.00000 0.00000 0.00142 82 6D-1 0.00000 -0.00030 0.00278 0.00076 0.00000 83 6D+2 0.00000 -0.00014 0.00107 0.00018 0.00000 84 6D-2 0.00003 0.00000 0.00000 0.00000 0.00191 85 7 H 1S 0.00000 0.00000 0.00000 0.00027 0.00000 86 2S 0.00000 0.00000 0.00010 0.00112 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 91 2S 0.00000 0.00000 0.00003 0.00015 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00001 -0.00061 -0.00553 0.00000 96 2S 0.00000 0.00014 -0.00220 -0.00694 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 98 3PY 0.00000 0.00000 -0.00002 -0.00017 0.00000 99 3PZ 0.00000 0.00000 0.00006 0.00009 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00020 0.00000 101 2S 0.00000 0.00000 0.00007 0.00039 0.00000 102 3PX -0.00020 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.00000 -0.00438 0.05527 0.05671 0.00000 106 2S 0.00000 -0.00107 0.01318 0.01822 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00220 108 3PY 0.00000 -0.00081 0.00574 0.00238 0.00000 109 3PZ 0.00000 -0.00031 0.00236 0.00108 0.00000 61 62 63 64 65 61 4PY 0.39326 62 4PZ 0.00000 0.41386 63 5PX 0.00000 0.00000 0.14644 64 5PY 0.06353 0.00000 0.00000 0.05591 65 5PZ 0.00000 0.05001 0.00000 0.00000 0.03019 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00153 -0.00052 0.00000 -0.00079 -0.00051 72 2S 0.02118 0.00730 0.00000 0.01400 0.00456 73 3S 0.02252 0.00782 0.00000 0.01950 0.00654 74 4PX 0.00000 0.00000 0.02371 0.00000 0.00000 75 4PY 0.04219 0.02296 0.00000 0.00305 0.00068 76 4PZ 0.02766 0.00156 0.00000 -0.00449 0.00153 77 5PX 0.00000 0.00000 0.05481 0.00000 0.00000 78 5PY 0.01230 0.01576 0.00000 -0.00364 0.00123 79 5PZ 0.02422 -0.00971 0.00000 -0.01042 0.00221 80 6D 0 0.00058 0.00070 0.00000 0.00005 0.00027 81 6D+1 0.00000 0.00000 0.00074 0.00000 0.00000 82 6D-1 0.00474 0.00020 0.00000 0.00012 0.00012 83 6D+2 0.00020 0.00149 0.00000 0.00012 0.00007 84 6D-2 0.00000 0.00000 0.00114 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00005 0.00071 86 2S -0.00001 0.00052 0.00000 0.00033 0.00207 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 8 H 1S 0.00000 0.00000 0.00000 -0.00004 0.00005 91 2S 0.00002 -0.00003 0.00000 -0.00057 0.00014 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00027 -0.00133 0.00000 0.00089 -0.00489 96 2S -0.00177 -0.00411 0.00000 -0.00007 -0.00437 97 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 98 3PY 0.00002 -0.00002 0.00000 -0.00001 -0.00015 99 3PZ -0.00002 0.00021 0.00000 -0.00011 0.00026 100 10 H 1S 0.00001 0.00000 0.00000 0.00022 0.00011 101 2S 0.00064 0.00004 0.00000 0.00153 0.00014 102 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 -0.00005 0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.09452 0.04113 0.00000 0.05754 0.01264 106 2S 0.01687 0.00790 0.00000 0.01887 0.00485 107 3PX 0.00000 0.00000 0.00202 0.00000 0.00000 108 3PY 0.00308 0.00415 0.00000 -0.00047 0.00033 109 3PZ 0.00458 0.00000 0.00000 0.00063 0.00000 66 67 68 69 70 66 6D 0 0.00352 67 6D+1 0.00000 0.00184 68 6D-1 0.00000 0.00000 0.00576 69 6D+2 0.00000 0.00000 0.00000 0.00179 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00191 71 6 N 1S -0.00001 0.00000 -0.00093 -0.00025 0.00000 72 2S 0.00001 0.00000 0.00716 0.00166 0.00000 73 3S -0.00004 0.00000 0.00451 0.00073 0.00000 74 4PX 0.00000 0.00152 0.00000 0.00000 0.00505 75 4PY 0.00023 0.00000 0.00747 0.00076 0.00000 76 4PZ 0.00533 0.00000 -0.00040 0.00483 0.00000 77 5PX 0.00000 0.00167 0.00000 0.00000 0.00501 78 5PY 0.00015 0.00000 0.00096 -0.00023 0.00000 79 5PZ 0.00525 0.00000 0.00135 0.00223 0.00000 80 6D 0 0.00014 0.00000 0.00002 0.00014 0.00000 81 6D+1 0.00000 0.00001 0.00000 0.00000 0.00039 82 6D-1 -0.00013 0.00000 0.00009 0.00005 0.00000 83 6D+2 -0.00017 0.00000 -0.00001 0.00003 0.00000 84 6D-2 0.00000 -0.00018 0.00000 0.00000 0.00003 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00002 0.00000 -0.00001 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00002 0.00001 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 0.00085 0.00003 0.00000 96 2S -0.00021 0.00000 0.00052 0.00005 0.00000 97 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00000 0.00002 0.00000 0.00000 99 3PZ 0.00003 0.00000 0.00006 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00002 -0.00002 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.00025 0.00000 0.00742 0.00142 0.00000 106 2S 0.00002 0.00000 0.00061 0.00008 0.00000 107 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00020 108 3PY -0.00009 0.00000 0.00012 -0.00002 0.00000 109 3PZ -0.00020 0.00000 -0.00009 -0.00006 0.00000 71 72 73 74 75 71 6 N 1S 2.07713 72 2S -0.03233 0.38833 73 3S -0.03762 0.31325 0.40632 74 4PX 0.00000 0.00000 0.00000 0.36661 75 4PY 0.00000 0.00000 0.00000 0.00000 0.42330 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.14109 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.10040 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 91 2S 0.00000 0.00001 0.00008 0.00000 0.00013 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00004 0.00000 0.00000 96 2S 0.00000 0.00001 0.00008 0.00000 0.00013 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00001 -0.00054 -0.00406 0.00000 -0.00099 101 2S 0.00018 -0.00228 -0.00569 0.00000 -0.00282 102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 103 3PY 0.00000 0.00002 0.00012 0.00000 0.00010 104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 11 H 1S 0.00001 -0.00054 -0.00406 0.00000 -0.00099 106 2S 0.00018 -0.00228 -0.00569 0.00000 -0.00282 107 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 108 3PY 0.00000 0.00002 0.00012 0.00000 0.00010 109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.61985 77 5PX 0.00000 0.20063 78 5PY 0.00000 0.00000 0.08780 79 5PZ 0.25110 0.00000 0.00000 0.38154 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00138 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 86 2S -0.00004 0.00000 0.00000 -0.00063 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00010 0.00023 0.00000 91 2S 0.00038 0.00000 0.00068 0.00282 0.00001 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00010 0.00023 0.00000 96 2S 0.00038 0.00000 0.00068 0.00282 0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00003 0.00000 -0.00421 0.00058 0.00012 101 2S 0.00005 0.00000 -0.00522 0.00037 0.00006 102 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00040 0.00006 0.00001 104 3PZ -0.00002 0.00000 0.00002 -0.00028 0.00000 105 11 H 1S 0.00003 0.00000 -0.00421 0.00058 0.00012 106 2S 0.00005 0.00000 -0.00522 0.00037 0.00006 107 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00000 0.00040 0.00006 0.00001 109 3PZ -0.00002 0.00000 0.00002 -0.00028 0.00000 81 82 83 84 85 81 6D+1 0.00179 82 6D-1 0.00000 0.00330 83 6D+2 0.00000 0.00000 0.00089 84 6D-2 0.00000 0.00000 0.00000 0.00096 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38473 86 2S 0.00000 0.00000 0.00000 0.00000 0.08945 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 91 2S 0.00000 0.00001 0.00000 0.00000 -0.00208 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 96 2S 0.00000 0.00001 0.00000 0.00000 -0.00208 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 10 H 1S 0.00000 -0.00002 0.00024 0.00000 0.00000 101 2S 0.00000 -0.00002 0.00010 0.00000 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.00000 -0.00002 0.00024 0.00000 0.00000 106 2S 0.00000 -0.00002 0.00010 0.00000 -0.00001 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.05017 87 3PX 0.00000 0.00037 88 3PY 0.00000 0.00000 0.00031 89 3PZ 0.00000 0.00000 0.00000 0.00266 90 8 H 1S -0.00190 0.00000 -0.00002 0.00000 0.38375 91 2S -0.00393 0.00000 -0.00011 -0.00005 0.09102 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 94 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00190 0.00000 -0.00002 0.00000 0.00000 96 2S -0.00393 0.00000 -0.00011 -0.00005 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00002 0.00000 0.00000 0.00000 -0.00013 101 2S -0.00013 0.00000 0.00000 0.00000 -0.00165 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 106 2S -0.00013 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 2S 0.05314 92 3PX 0.00000 0.00041 93 3PY 0.00000 0.00000 0.00215 94 3PZ 0.00000 0.00000 0.00000 0.00080 95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38375 96 2S -0.00008 0.00000 0.00000 0.00000 0.09102 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00127 0.00000 0.00000 -0.00002 0.00000 101 2S -0.00245 0.00000 0.00000 -0.00015 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000 105 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 106 2S 0.00005 0.00000 0.00000 0.00000 -0.00165 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 96 97 98 99 100 96 2S 0.05314 97 3PX 0.00000 0.00041 98 3PY 0.00000 0.00000 0.00215 99 3PZ 0.00000 0.00000 0.00000 0.00080 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.38868 101 2S 0.00005 0.00000 0.00000 0.00000 0.08381 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 11 H 1S -0.00127 0.00000 0.00000 -0.00002 0.00000 106 2S -0.00245 0.00000 0.00000 -0.00015 -0.00003 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2S 0.04253 102 3PX 0.00000 0.00033 103 3PY 0.00000 0.00000 0.00194 104 3PZ 0.00000 0.00000 0.00000 0.00108 105 11 H 1S -0.00003 0.00000 0.00000 0.00000 0.38868 106 2S -0.00026 0.00000 0.00000 0.00000 0.08381 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 106 2S 0.04253 107 3PX 0.00000 0.00033 108 3PY 0.00000 0.00000 0.00194 109 3PZ 0.00000 0.00000 0.00000 0.00108 Gross orbital populations: 1 1 1 C 1S 1.99869 2 2S 0.67518 3 3S 0.41506 4 4PX 0.49353 5 4PY 0.76840 6 4PZ 0.73278 7 5PX 0.40581 8 5PY 0.19432 9 5PZ 0.17053 10 6D 0 0.02403 11 6D+1 0.00637 12 6D-1 0.02408 13 6D+2 0.01295 14 6D-2 0.01660 15 2 C 1S 1.99869 16 2S 0.66319 17 3S 0.47223 18 4PX 0.54925 19 4PY 0.72979 20 4PZ 0.74831 21 5PX 0.46891 22 5PY 0.21923 23 5PZ 0.19855 24 6D 0 0.02241 25 6D+1 0.01061 26 6D-1 0.02699 27 6D+2 0.00922 28 6D-2 0.00770 29 3 C 1S 1.99869 30 2S 0.66319 31 3S 0.47223 32 4PX 0.54925 33 4PY 0.72979 34 4PZ 0.74831 35 5PX 0.46891 36 5PY 0.21923 37 5PZ 0.19855 38 6D 0 0.02241 39 6D+1 0.01061 40 6D-1 0.02699 41 6D+2 0.00922 42 6D-2 0.00770 43 4 C 1S 1.99859 44 2S 0.67990 45 3S 0.36274 46 4PX 0.50157 47 4PY 0.71834 48 4PZ 0.75110 49 5PX 0.39612 50 5PY 0.16557 51 5PZ 0.12581 52 6D 0 0.02865 53 6D+1 0.01520 54 6D-1 0.04327 55 6D+2 0.01385 56 6D-2 0.01285 57 5 C 1S 1.99859 58 2S 0.67990 59 3S 0.36274 60 4PX 0.50157 61 4PY 0.71834 62 4PZ 0.75110 63 5PX 0.39612 64 5PY 0.16557 65 5PZ 0.12581 66 6D 0 0.02865 67 6D+1 0.01520 68 6D-1 0.04327 69 6D+2 0.01385 70 6D-2 0.01285 71 6 N 1S 1.99897 72 2S 0.77811 73 3S 0.78272 74 4PX 0.59747 75 4PY 0.73934 76 4PZ 0.95549 77 5PX 0.51490 78 5PY 0.29730 79 5PZ 0.64294 80 6D 0 0.00545 81 6D+1 0.00677 82 6D-1 0.02021 83 6D+2 0.00709 84 6D-2 0.00724 85 7 H 1S 0.76110 86 2S 0.17209 87 3PX 0.00517 88 3PY 0.00398 89 3PZ 0.02272 90 8 H 1S 0.76005 91 2S 0.17973 92 3PX 0.00597 93 3PY 0.01843 94 3PZ 0.00783 95 9 H 1S 0.76005 96 2S 0.17973 97 3PX 0.00597 98 3PY 0.01843 99 3PZ 0.00783 100 10 H 1S 0.76547 101 2S 0.16422 102 3PX 0.00490 103 3PY 0.01665 104 3PZ 0.00941 105 11 H 1S 0.76547 106 2S 0.16422 107 3PX 0.00490 108 3PY 0.01665 109 3PZ 0.00941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630955 0.546385 0.546385 -0.060578 -0.060578 -0.034881 2 C 0.546385 4.818850 -0.044916 0.544735 -0.030540 -0.047120 3 C 0.546385 -0.044916 4.818850 -0.030540 0.544735 -0.047120 4 C -0.060578 0.544735 -0.030540 4.517149 -0.109710 0.544988 5 C -0.060578 -0.030540 0.544735 -0.109710 4.517149 0.544988 6 N -0.034881 -0.047120 -0.047120 0.544988 0.544988 6.431619 7 H 0.429407 -0.037038 -0.037038 0.005213 0.005213 -0.000737 8 H -0.033813 0.416613 0.006118 -0.029208 -0.000182 0.004488 9 H -0.033813 0.006118 0.416613 -0.000182 -0.029208 0.004488 10 H 0.004426 -0.047983 -0.000026 0.428391 0.003313 -0.023362 11 H 0.004426 -0.000026 -0.047983 0.003313 0.428391 -0.023362 7 8 9 10 11 1 C 0.429407 -0.033813 -0.033813 0.004426 0.004426 2 C -0.037038 0.416613 0.006118 -0.047983 -0.000026 3 C -0.037038 0.006118 0.416613 -0.000026 -0.047983 4 C 0.005213 -0.029208 -0.000182 0.428391 0.003313 5 C 0.005213 -0.000182 -0.029208 0.003313 0.428391 6 N -0.000737 0.004488 0.004488 -0.023362 -0.023362 7 H 0.617134 -0.008380 -0.008380 -0.000163 -0.000163 8 H -0.008380 0.622279 -0.000110 -0.005851 0.000056 9 H -0.008380 -0.000110 0.622279 0.000056 -0.005851 10 H -0.000163 -0.005851 0.000056 0.602181 -0.000335 11 H -0.000163 0.000056 -0.005851 -0.000335 0.602181 Mulliken charges: 1 1 C 0.061676 2 C -0.125079 3 C -0.125079 4 C 0.186428 5 C 0.186428 6 N -0.353991 7 H 0.034935 8 H 0.027990 9 H 0.027990 10 H 0.039350 11 H 0.039350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096611 2 C -0.097089 3 C -0.097089 4 C 0.225779 5 C 0.225779 6 N -0.353991 Electronic spatial extent (au): = 433.1170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2087 Tot= 2.2087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2959 YY= -29.2409 ZZ= -36.1272 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7412 YY= 5.3138 ZZ= -1.5726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7621 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7022 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.6390 YYYY= -247.3173 ZZZZ= -278.0620 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.1172 XXZZ= -55.9251 YYZZ= -79.1909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.065219773519D+02 E-N=-9.882484915118D+02 KE= 2.464834063967D+02 Symmetry A1 KE= 1.612569811794D+02 Symmetry A2 KE= 2.103829958171D+00 Symmetry B1 KE= 4.375034697179D+00 Symmetry B2 KE= 7.874756056200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.565782 22.126581 2 (B2)--O -11.276524 16.027591 3 (A1)--O -11.276508 16.026254 4 (A1)--O -11.261886 16.025910 5 (B2)--O -11.244217 16.025859 6 (A1)--O -11.244168 16.026416 7 (A1)--O -1.257017 1.802908 8 (A1)--O -1.089422 1.670734 9 (B2)--O -1.033131 1.615264 10 (A1)--O -0.857428 1.537060 11 (B2)--O -0.854488 1.540558 12 (A1)--O -0.719413 0.983124 13 (B2)--O -0.657705 1.552169 14 (A1)--O -0.651767 1.259966 15 (B2)--O -0.595798 1.201394 16 (A1)--O -0.573940 1.358351 17 (B1)--O -0.538406 1.007882 18 (B2)--O -0.516729 1.410945 19 (A1)--O -0.414370 1.811186 20 (B1)--O -0.380594 1.179635 21 (A2)--O -0.345326 1.051915 22 (B1)--V 0.117212 1.315614 23 (A2)--V 0.131619 1.175614 24 (A1)--V 0.183156 0.605806 25 (B2)--V 0.214617 0.569403 26 (A1)--V 0.229238 0.618102 27 (B2)--V 0.253516 0.650048 28 (A1)--V 0.260916 0.645574 29 (B1)--V 0.341711 1.447128 30 (A1)--V 0.383081 1.295029 31 (B2)--V 0.435611 1.177319 32 (A1)--V 0.467157 1.257115 33 (B2)--V 0.473078 1.367234 34 (B2)--V 0.552423 1.080116 35 (A1)--V 0.576455 1.636799 36 (A1)--V 0.637402 1.676854 37 (B1)--V 0.666773 1.853903 38 (B2)--V 0.687561 1.996412 39 (A2)--V 0.718187 1.823004 40 (A1)--V 0.724500 1.788070 41 (B2)--V 0.727036 1.900022 42 (A1)--V 0.730767 2.130135 43 (B1)--V 0.733675 1.926483 44 (A1)--V 0.789972 2.396176 45 (B2)--V 0.806212 1.942931 46 (A2)--V 0.813672 2.118600 47 (A1)--V 0.848529 2.210526 48 (B1)--V 0.850770 2.256742 49 (B2)--V 0.878255 2.313374 50 (B2)--V 0.945074 2.450988 51 (A1)--V 0.969465 2.469685 52 (A1)--V 0.992334 2.363196 53 (B1)--V 1.057517 1.690342 54 (A1)--V 1.085118 2.066225 55 (B2)--V 1.087415 2.396958 56 (A1)--V 1.139542 2.384918 57 (B1)--V 1.161937 2.972678 58 (A2)--V 1.167385 1.848758 59 (B2)--V 1.193760 1.953322 60 (A1)--V 1.216191 2.058316 61 (B2)--V 1.224723 2.559750 62 (A2)--V 1.245673 1.866274 63 (B1)--V 1.275071 1.897530 64 (A1)--V 1.314573 2.477482 65 (B2)--V 1.347091 2.150334 66 (A2)--V 1.372072 2.008369 67 (B1)--V 1.438320 2.115712 68 (A1)--V 1.499717 2.217105 69 (A1)--V 1.509335 2.293065 70 (B2)--V 1.561880 2.295634 71 (B1)--V 1.743680 2.296251 72 (A1)--V 1.747109 2.570327 73 (B2)--V 1.748219 2.627476 74 (A2)--V 1.769399 2.420311 75 (A1)--V 1.844121 2.756424 76 (B2)--V 1.845502 2.624384 77 (B1)--V 1.889475 2.359689 78 (A1)--V 1.899988 2.557620 79 (B2)--V 1.911626 2.847169 80 (A1)--V 1.922759 2.901365 81 (A2)--V 1.969969 2.427545 82 (B1)--V 1.994062 2.547341 83 (B2)--V 2.021763 2.928065 84 (A1)--V 2.026169 3.163107 85 (B1)--V 2.066632 2.794071 86 (B2)--V 2.131640 3.179429 87 (B2)--V 2.163262 3.529688 88 (A1)--V 2.176359 3.769120 89 (A2)--V 2.222606 2.970070 90 (A1)--V 2.236268 3.618739 91 (B2)--V 2.274206 3.242125 92 (A2)--V 2.275649 2.788426 93 (A1)--V 2.294698 3.334831 94 (B1)--V 2.362154 2.966845 95 (B2)--V 2.428960 3.584656 96 (A1)--V 2.541839 3.919758 97 (B1)--V 2.649348 3.393054 98 (A1)--V 2.733609 4.351385 99 (B2)--V 2.774092 4.329529 100 (A2)--V 2.790759 3.616727 101 (A1)--V 2.805194 4.220791 102 (B2)--V 2.822160 4.347214 103 (A1)--V 2.911206 4.194457 104 (B2)--V 3.051542 4.263389 105 (A1)--V 3.094145 4.343031 106 (B2)--V 3.219946 4.774772 107 (A1)--V 3.272319 4.650095 108 (B2)--V 3.302832 4.806752 109 (A1)--V 3.912625 5.190541 Total kinetic energy from orbitals= 2.464834063967D+02 Leave Link 601 at Wed Nov 4 04:08:51 2020, MaxMem= 33554432 cpu: 13.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C5H5N1\LOOS\04-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyridine\\0,1\C,0,0.,0.,-1.4099 986996\C,0,0.,1.1932680671,-0.698883752\C,0,0.,-1.1932680671,-0.698883 752\C,0,0.,1.1398402671,0.6914739111\C,0,0.,-1.1398402671,0.6914739111 \N,0,0.,0.,1.3905662171\H,0,0.,0.,-2.4905276368\H,0,0.,2.1472344587,-1 .20454196\H,0,0.,-2.1472344587,-1.20454196\H,0,0.,2.0535202019,1.27183 28694\H,0,0.,-2.0535202019,1.2718328694\\Version=ES64L-G09RevD.01\Stat e=1-A1\HF=-246.7151847\MP2=-247.5226565\MP3=-247.54922\MP4D=-247.57063 16\MP4DQ=-247.5479257\MP4SDQ=-247.5546838\CCSD=-247.5558861\CCSD(T)=-2 47.592917\RMSD=3.517e-09\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 7 hours 57 minutes 37.0 seconds. File lengths (MBytes): RWF= 257 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 4 04:08:52 2020.