Entering Gaussian System, Link 0=g09 Input=pyrimidine_CCSDT.inp Output=pyrimidine_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145077/Gau-7825.inp" -scrdir="/mnt/beegfs/tmpdir/1145077/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7826. 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 21:04:44 2020, MaxMem= 0 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ---------- pyrimidine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 2.41518 C 0. 0. -2.60411 C 0. 2.23273 -1.22869 C 0. -2.23273 -1.22869 N 0. 2.26214 1.2962 N 0. -2.26214 1.2962 H 0. 0. 4.4578 H 0. 0. -4.64121 H 0. 4.05149 -2.16352 H 0. -4.05149 -2.16352 NAtoms= 10 NQM= 10 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 14 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 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 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 21:04:45 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 1.278060 2 6 0 0.000000 0.000000 -1.378035 3 6 0 0.000000 1.181508 -0.650197 4 6 0 0.000000 -1.181508 -0.650197 5 7 0 0.000000 1.197074 0.685918 6 7 0 0.000000 -1.197074 0.685918 7 1 0 0.000000 0.000000 2.358968 8 1 0 0.000000 0.000000 -2.456022 9 1 0 0.000000 2.143958 -1.144884 10 1 0 0.000000 -2.143958 -1.144884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.656095 0.000000 3 C 2.261445 1.387699 0.000000 4 C 2.261445 1.387699 2.363015 0.000000 5 N 1.335522 2.385978 1.336206 2.728159 0.000000 6 N 1.335522 2.385978 2.728159 1.336206 2.394148 7 H 1.080907 3.737003 3.232805 3.232805 2.057202 8 H 3.734082 1.077987 2.158000 2.158000 3.362257 9 H 3.235307 2.156598 1.082140 3.362058 2.061171 10 H 3.235307 2.156598 3.362058 1.082140 3.809768 6 7 8 9 10 6 N 0.000000 7 H 2.057202 0.000000 8 H 3.362257 4.814990 0.000000 9 H 3.809768 4.107741 2.513093 0.000000 10 H 2.061171 4.107741 2.513093 4.287916 0.000000 Stoichiometry C4H4N2 Framework group C2V[C2(HCCH),SGV(C2H2N2)] Deg. of freedom 9 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 -1.306302 2 6 0 0.000000 0.000000 1.349793 3 6 0 0.000000 1.181508 0.621954 4 6 0 0.000000 -1.181508 0.621954 5 7 0 0.000000 1.197074 -0.714161 6 7 0 0.000000 -1.197074 -0.714161 7 1 0 0.000000 0.000000 -2.387210 8 1 0 0.000000 0.000000 2.427780 9 1 0 0.000000 2.143958 1.116642 10 1 0 0.000000 -2.143958 1.116642 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949 Leave Link 202 at Tue Nov 3 21:04:46 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 152 were deleted. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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 21:04:47 2020, MaxMem= 33554432 cpu: 0.3 (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= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32 Leave Link 302 at Tue Nov 3 21:05:04 2020, MaxMem= 33554432 cpu: 16.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 21:05:06 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= -262.939736275103 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (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 21:05:19 2020, MaxMem= 33554432 cpu: 12.5 (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=18895679. IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 29567388 LenX= 29567388 LenY= 29554847 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -262.561514674734 DIIS: error= 3.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -262.561514674734 IErMin= 1 ErrMin= 3.69D-02 ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 2.00D-01 IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.486 Goal= None Shift= 0.000 GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01 Cycle 2 Pass 1 IDiag 1: E= -262.699698759482 Delta-E= -0.138184084748 Rises=F Damp=F DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -262.699698759482 IErMin= 2 ErrMin= 9.00D-03 ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 2.00D-01 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.122D+00 0.878D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.111D+00 0.889D+00 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02 Cycle 3 Pass 1 IDiag 1: E= -262.712289478188 Delta-E= -0.012590718706 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 1.45D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: -0.216D-01 0.183D+00 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.178D+00 0.843D+00 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: E= -262.713573868679 Delta-E= -0.001284390491 Rises=F Damp=F DIIS: error= 9.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -262.713573868679 IErMin= 4 ErrMin= 9.57D-04 ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03 Cycle 5 Pass 1 IDiag 1: E= -262.713633844664 Delta-E= -0.000059975985 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -262.713633844664 IErMin= 5 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03 Cycle 6 Pass 1 IDiag 1: E= -262.713648112063 Delta-E= -0.000014267399 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.713648112063 IErMin= 6 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.42D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03 Cycle 7 Pass 1 IDiag 1: E= -262.713651323836 Delta-E= -0.000003211773 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 Coeff-Com: 0.129D+01 Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 Coeff: 0.129D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04 Cycle 8 Pass 1 IDiag 1: E= -262.713652442766 Delta-E= -0.000001118930 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -262.713652442766 IErMin= 8 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-08 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 Coeff-Com: 0.265D+00 0.121D+01 Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 Coeff: 0.265D+00 0.121D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04 Cycle 9 Pass 1 IDiag 1: E= -262.713652785341 Delta-E= -0.000000342575 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 8.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 Coeff-Com: -0.746D-01-0.283D+00 0.129D+01 Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 Coeff: -0.746D-01-0.283D+00 0.129D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05 Cycle 10 Pass 1 IDiag 1: E= -262.713652796078 Delta-E= -0.000000010736 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -262.713652796078 IErMin=10 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06 Cycle 11 Pass 1 IDiag 1: E= -262.713652796600 Delta-E= -0.000000000522 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -262.713652796600 IErMin=11 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.22D-10 OVMax= 4.77D-06 Cycle 12 Pass 1 IDiag 1: E= -262.713652796659 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08 ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-5.93D-11 OVMax= 6.38D-07 Cycle 13 Pass 1 IDiag 1: E= -262.713652796660 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -262.713652796660 IErMin=13 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 6.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 Coeff-Com: 0.127D+01 Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 Coeff: 0.127D+01 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-1.25D-12 OVMax= 1.34D-07 SCF Done: E(RHF) = -262.713652797 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0011 KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02 Leave Link 502 at Tue Nov 3 21:07:56 2020, MaxMem= 33554432 cpu: 157.1 (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 5.11D-05 Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 Leave Link 801 at Tue Nov 3 21:08:02 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= 33132203 LASXX= 1637046 LTotXX= 1637046 LenRXX= 3334125 LTotAB= 1697079 MaxLAS= 5308170 LenRXY= 0 NonZer= 4971171 LenScr= 7929856 LnRSAI= 5308170 LnScr1= 8650752 LExtra= 0 Total= 25222903 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 = 0.4202471513D-01 E2= -0.1124625019D+00 alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00 beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00 ANorm= 0.1139416153D+01 E2 = -0.8300574918D+00 EUMP2 = -0.26354371028848D+03 Leave Link 804 at Tue Nov 3 21:13:55 2020, MaxMem= 33554432 cpu: 352.8 (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=18840435. 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= 5460 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)= 0.22803319D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6410430D+00 conv= 1.00D-05. RLE energy= -0.8266898038 E3= -0.19554720D-01 EUMP3= -0.26356326501D+03 E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03 E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.82667611 E(Corr)= -263.54032890 NORM(A)= 0.11388137D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.5820325D-01 conv= 1.00D-05. RLE energy= -0.8560177129 DE(Corr)= -0.85360572 E(CORR)= -263.56725851 Delta=-2.69D-02 NORM(A)= 0.11524150D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6606879D-01 conv= 1.00D-05. RLE energy= -0.8574312980 DE(Corr)= -0.85505574 E(CORR)= -263.56870854 Delta=-1.45D-03 NORM(A)= 0.11555704D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 6.6259304D-02 conv= 1.00D-05. RLE energy= -0.8578208476 DE(Corr)= -0.85758093 E(CORR)= -263.57123373 Delta=-2.53D-03 NORM(A)= 0.11568937D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9540824D-02 conv= 1.00D-05. RLE energy= -0.8580092480 DE(Corr)= -0.85792608 E(CORR)= -263.57157887 Delta=-3.45D-04 NORM(A)= 0.11573578D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 9.0911502D-03 conv= 1.00D-05. RLE energy= -0.8579595456 DE(Corr)= -0.85797281 E(CORR)= -263.57162561 Delta=-4.67D-05 NORM(A)= 0.11573958D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3859574D-03 conv= 1.00D-05. RLE energy= -0.8579665047 DE(Corr)= -0.85797811 E(CORR)= -263.57163091 Delta=-5.30D-06 NORM(A)= 0.11574130D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0643871D-03 conv= 1.00D-05. RLE energy= -0.8579720469 DE(Corr)= -0.85797357 E(CORR)= -263.57162637 Delta= 4.54D-06 NORM(A)= 0.11574184D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 3.9209678D-04 conv= 1.00D-05. RLE energy= -0.8579748514 DE(Corr)= -0.85797519 E(CORR)= -263.57162798 Delta=-1.61D-06 NORM(A)= 0.11574203D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.5022388D-04 conv= 1.00D-05. RLE energy= -0.8579755481 DE(Corr)= -0.85797533 E(CORR)= -263.57162812 Delta=-1.42D-07 NORM(A)= 0.11574215D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 6.4515048D-05 conv= 1.00D-05. RLE energy= -0.8579760277 DE(Corr)= -0.85797591 E(CORR)= -263.57162871 Delta=-5.83D-07 NORM(A)= 0.11574222D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3918825D-05 conv= 1.00D-05. RLE energy= -0.8579762037 DE(Corr)= -0.85797611 E(CORR)= -263.57162890 Delta=-1.97D-07 NORM(A)= 0.11574227D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2929428D-05 conv= 1.00D-05. RLE energy= -0.8579762737 DE(Corr)= -0.85797623 E(CORR)= -263.57162903 Delta=-1.26D-07 NORM(A)= 0.11574229D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.1044059D-06 conv= 1.00D-05. RLE energy= -0.8579763066 DE(Corr)= -0.85797629 E(CORR)= -263.57162908 Delta=-5.47D-08 NORM(A)= 0.11574230D+01 CI/CC converged in 14 iterations to DelEn=-5.47D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05 Largest amplitude= 8.46D-02 IPart= 1 IA= 6 11.75% done. IPart= 1 IA= 10 20.63% done. IPart= 1 IA= 15 31.06% done. IPart= 4 IA= 20 40.76% done. IPart= 4 IA= 26 51.43% done. IPart= 4 IA= 32 61.03% done. IPart= 4 IA= 39 70.91% done. IPart= 4 IA= 47 80.43% done. IPart= 4 IA= 58 90.45% done. Time for triples= 425.42 seconds. T4(CCSD)= -0.39521425D-01 T5(CCSD)= 0.12723430D-02 CCSD(T)= -0.26360987817D+03 Discarding MO integrals. Leave Link 913 at Wed Nov 4 04:05:17 2020, MaxMem= 33554432 cpu: 24681.1 (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 (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 Alpha occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 Alpha occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 Alpha occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 Alpha occ. eigenvalues -- -0.37562 Alpha virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113 Alpha virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976 Alpha virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244 Alpha virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795 Alpha virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803 Alpha virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760 Alpha virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869 Alpha virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073 Alpha virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254 Alpha virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428 Alpha virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010 Alpha virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375 Alpha virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938 Alpha virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158 Alpha virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872 Alpha virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299 Alpha virt. eigenvalues -- 3.27569 3.30007 3.77174 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000 2 2S 0.00000 0.00033 0.01775 0.00004 0.00000 3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00003 0.00000 0.00000 0.00000 0.00002 6 4PZ 0.00000 0.00000 0.00055 0.00008 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00147 0.00000 0.00000 0.00000 -0.00102 9 5PZ 0.00000 0.00198 0.00077 0.00251 0.00000 10 6D 0 0.00000 0.00043 0.00021 0.00010 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00059 0.00000 0.00000 0.00000 0.00019 13 6D+2 0.00000 0.00058 -0.00092 -0.00019 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00003 -0.00009 0.01715 0.00000 16 2S 0.00000 0.00012 0.00049 0.00009 0.00000 17 3S 0.00000 -0.00341 -0.00665 0.00031 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00017 0.00000 0.00000 0.00000 -0.00018 20 4PZ 0.00000 0.00011 0.00000 -0.00001 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00116 0.00000 0.00000 0.00000 0.00354 23 5PZ 0.00000 0.00274 0.00380 0.00109 0.00000 24 6D 0 0.00000 -0.00018 -0.00002 -0.00033 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00021 0.00000 0.00000 0.00000 0.00006 27 6D+2 0.00000 -0.00015 0.00019 0.00048 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00007 0.00006 -0.00034 0.70505 0.70519 30 2S 0.00011 0.00004 -0.00008 0.01266 0.01272 31 3S 0.00097 0.00402 0.00445 -0.00233 -0.00538 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00001 0.00003 -0.00004 -0.00003 0.00008 34 4PZ 0.00006 0.00001 -0.00012 -0.00035 -0.00035 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00057 -0.00160 -0.00320 -0.00022 0.00138 37 5PZ -0.00172 -0.00137 -0.00083 -0.00100 -0.00240 38 6D 0 -0.00043 -0.00048 0.00021 0.00032 0.00035 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00003 0.00015 0.00005 0.00000 0.00000 41 6D+2 -0.00009 -0.00018 -0.00012 -0.00059 -0.00038 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00007 0.00006 -0.00034 0.70505 -0.70519 44 2S -0.00011 0.00004 -0.00008 0.01266 -0.01272 45 3S -0.00097 0.00402 0.00445 -0.00233 0.00538 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00001 -0.00003 0.00004 0.00003 0.00008 48 4PZ -0.00006 0.00001 -0.00012 -0.00035 0.00035 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00057 0.00160 0.00320 0.00022 0.00138 51 5PZ 0.00172 -0.00137 -0.00083 -0.00100 0.00240 52 6D 0 0.00043 -0.00048 0.00021 0.00032 -0.00035 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00003 -0.00015 -0.00005 0.00000 0.00000 55 6D+2 0.00009 -0.00018 -0.00012 -0.00059 0.00038 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70520 0.70522 -0.00022 -0.00014 -0.00018 58 2S 0.01215 0.01229 0.00067 0.00060 0.00029 59 3S -0.00604 -0.00723 -0.00329 -0.00304 -0.00103 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00137 -0.00126 -0.00013 0.00003 0.00006 62 4PZ 0.00082 0.00084 -0.00005 0.00010 0.00013 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00131 0.00196 0.00186 0.00082 -0.00045 65 5PZ -0.00074 -0.00158 -0.00045 -0.00119 -0.00150 66 6D 0 0.00004 0.00025 -0.00020 -0.00020 -0.00022 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00003 0.00019 -0.00012 -0.00005 -0.00002 69 6D+2 -0.00019 -0.00014 0.00031 0.00019 0.00015 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.70520 0.70522 -0.00022 -0.00014 0.00018 72 2S -0.01215 0.01229 0.00067 0.00060 -0.00029 73 3S 0.00604 -0.00723 -0.00329 -0.00304 0.00103 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00137 0.00126 0.00013 -0.00003 0.00006 76 4PZ -0.00082 0.00084 -0.00005 0.00010 -0.00013 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00131 -0.00196 -0.00186 -0.00082 -0.00045 79 5PZ 0.00074 -0.00158 -0.00045 -0.00119 0.00150 80 6D 0 -0.00004 0.00025 -0.00020 -0.00020 0.00022 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00003 -0.00019 0.00012 0.00005 -0.00002 83 6D+2 0.00019 -0.00014 0.00031 0.00019 -0.00015 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.00024 -0.00036 0.00024 0.00000 86 2S 0.00000 0.00040 0.00119 0.00079 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00027 0.00000 0.00000 0.00000 0.00006 89 3PZ 0.00000 -0.00018 -0.00040 -0.00008 0.00000 90 8 H 1S 0.00000 -0.00011 -0.00010 0.00004 0.00000 91 2S 0.00000 -0.00078 -0.00105 -0.00021 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00012 0.00000 0.00000 0.00000 -0.00006 94 3PZ 0.00000 -0.00008 -0.00006 -0.00027 0.00000 95 9 H 1S 0.00002 -0.00018 0.00016 -0.00036 -0.00018 96 2S 0.00039 0.00040 0.00086 0.00094 0.00076 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00002 0.00008 0.00012 0.00031 0.00022 99 3PZ 0.00018 0.00017 -0.00001 0.00027 0.00029 100 10 H 1S -0.00002 -0.00018 0.00016 -0.00036 0.00018 101 2S -0.00039 0.00040 0.00086 0.00094 -0.00076 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00002 -0.00008 -0.00012 -0.00031 0.00022 104 3PZ -0.00018 0.00017 -0.00001 0.00027 -0.00029 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 1 1 C 1S 0.00016 -0.10389 0.00000 0.09052 0.00000 2 2S 0.00004 0.20829 0.00000 -0.18639 0.00000 3 3S 0.00064 0.06205 0.00000 -0.11590 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.17247 0.00000 -0.22546 6 4PZ 0.00000 0.08782 0.00000 -0.02021 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.01671 0.00000 -0.02208 9 5PZ 0.00042 0.00281 0.00000 -0.03914 0.00000 10 6D 0 0.00007 -0.00311 0.00000 0.00709 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.03301 0.00000 -0.02087 13 6D+2 -0.00007 -0.01761 0.00000 0.01475 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.99710 -0.04405 0.00000 -0.14614 0.00000 16 2S 0.01862 0.08419 0.00000 0.28407 0.00000 17 3S -0.01064 0.08712 0.00000 0.16231 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.05625 0.00000 0.20577 20 4PZ -0.00003 -0.04597 0.00000 -0.06018 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00255 0.00000 0.04873 23 5PZ 0.00251 -0.04363 0.00000 -0.02016 0.00000 24 6D 0 0.00050 0.00208 0.00000 -0.00400 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.01469 0.00000 -0.01900 27 6D+2 -0.00039 -0.00593 0.00000 -0.01565 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01246 -0.06838 -0.08004 -0.08714 -0.10901 30 2S -0.00053 0.13819 0.15775 0.17724 0.22919 31 3S 0.00344 0.01584 0.08854 0.11311 0.16532 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00004 -0.03342 -0.00018 -0.07950 0.01592 34 4PZ -0.00007 -0.06929 -0.10079 0.07316 0.08136 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00182 0.01462 -0.01783 -0.03528 -0.01984 37 5PZ 0.00007 0.00593 -0.00668 0.01781 0.02661 38 6D 0 -0.00004 0.01447 0.02195 -0.00597 0.00101 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00003 0.00093 0.00166 -0.01409 -0.00859 41 6D+2 0.00036 -0.00100 0.00173 -0.01237 -0.00602 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01246 -0.06838 0.08004 -0.08714 0.10901 44 2S -0.00053 0.13819 -0.15775 0.17724 -0.22919 45 3S 0.00344 0.01584 -0.08854 0.11311 -0.16532 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 0.03342 -0.00018 0.07950 0.01592 48 4PZ -0.00007 -0.06929 0.10079 0.07316 -0.08136 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00182 -0.01462 -0.01783 0.03528 -0.01984 51 5PZ 0.00007 0.00593 0.00668 0.01781 -0.02661 52 6D 0 -0.00004 0.01447 -0.02195 -0.00597 -0.00101 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00003 -0.00093 0.00166 0.01409 -0.00859 55 6D+2 0.00036 -0.00100 -0.00173 -0.01237 0.00602 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00002 -0.11346 -0.13103 0.03918 0.05512 58 2S 0.00012 0.22597 0.26760 -0.08325 -0.11913 59 3S -0.00096 0.22316 0.24502 -0.06639 -0.13523 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00001 -0.07938 -0.04142 0.05684 0.07703 62 4PZ 0.00000 0.03675 0.06009 0.08024 0.13084 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00040 -0.03719 -0.01193 0.02049 0.03412 65 5PZ -0.00017 0.02190 0.02169 0.03248 0.06547 66 6D 0 0.00004 0.00366 0.01109 0.00918 0.00911 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00004 0.00211 0.00213 -0.00816 -0.00872 69 6D+2 -0.00003 -0.00984 -0.00378 0.00710 0.00582 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00002 -0.11346 0.13103 0.03918 -0.05512 72 2S 0.00012 0.22597 -0.26760 -0.08325 0.11913 73 3S -0.00096 0.22316 -0.24502 -0.06639 0.13523 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00001 0.07938 -0.04142 -0.05684 0.07703 76 4PZ 0.00000 0.03675 -0.06009 0.08024 -0.13084 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.00040 0.03719 -0.01193 -0.02049 0.03412 79 5PZ -0.00017 0.02190 -0.02169 0.03248 -0.06547 80 6D 0 0.00004 0.00366 -0.01109 0.00918 -0.00911 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00004 -0.00211 0.00213 0.00816 -0.00872 83 6D+2 -0.00003 -0.00984 0.00378 0.00710 -0.00582 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00002 0.04373 0.00000 -0.07702 0.00000 86 2S 0.00008 -0.00028 0.00000 -0.01822 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00587 0.00000 -0.00408 89 3PZ -0.00004 0.00921 0.00000 -0.01095 0.00000 90 8 H 1S -0.00061 0.01684 0.00000 0.10763 0.00000 91 2S 0.00062 0.01087 0.00000 0.00843 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00315 0.00000 0.00417 94 3PZ 0.00057 -0.00247 0.00000 -0.01715 0.00000 95 9 H 1S 0.00015 0.02738 0.04679 0.06400 0.15576 96 2S 0.00044 -0.00574 0.00583 0.00933 0.02594 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00012 -0.00488 -0.00585 -0.00972 -0.01731 99 3PZ -0.00008 -0.00452 -0.00664 -0.00154 -0.00680 100 10 H 1S 0.00015 0.02738 -0.04679 0.06400 -0.15576 101 2S 0.00044 -0.00574 -0.00583 0.00933 -0.02594 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00012 0.00488 -0.00585 0.00972 -0.01731 104 3PZ -0.00008 -0.00452 0.00664 -0.00154 0.00680 11 12 13 14 15 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 1 1 C 1S -0.11010 0.03082 0.00000 0.03515 0.00000 2 2S 0.23856 -0.06357 0.00000 -0.07931 0.00000 3 3S 0.16890 -0.07991 0.00000 -0.04842 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.27067 0.00000 0.04438 6 4PZ -0.05725 0.22383 0.00000 0.16573 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.04449 0.00000 0.03977 9 5PZ 0.01546 0.06507 0.00000 0.07833 0.00000 10 6D 0 -0.00366 0.00725 0.00000 -0.01755 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.01116 0.00000 -0.01478 13 6D+2 -0.01034 -0.00326 0.00000 -0.01317 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.09974 -0.01553 0.00000 -0.04028 0.00000 16 2S 0.19568 0.03618 0.00000 0.07701 0.00000 17 3S 0.22423 0.04505 0.00000 0.08656 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.26365 0.00000 -0.23161 20 4PZ 0.02949 -0.14711 0.00000 0.35924 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.11226 0.00000 -0.06319 23 5PZ -0.03856 -0.06670 0.00000 0.13173 0.00000 24 6D 0 -0.00287 0.00772 0.00000 0.01969 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.01214 0.00000 0.02825 27 6D+2 -0.00802 0.00281 0.00000 0.01392 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.03994 0.03155 -0.01367 0.04706 0.01795 30 2S -0.08380 -0.06187 0.02787 -0.10748 -0.04695 31 3S -0.09732 -0.08801 0.01950 -0.08670 -0.04490 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.11580 -0.21775 -0.09855 0.05356 0.30608 34 4PZ 0.16235 -0.08438 0.26440 -0.05753 0.08993 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.01393 -0.05660 -0.01374 0.01576 0.12458 37 5PZ 0.04404 -0.03067 0.05886 -0.01465 0.02780 38 6D 0 -0.01834 0.00119 -0.01339 0.02188 -0.01540 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00467 0.00293 -0.00171 -0.00956 0.01082 41 6D+2 -0.00570 -0.00346 -0.00527 0.01129 -0.00474 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.03994 0.03155 0.01367 0.04706 -0.01795 44 2S -0.08380 -0.06187 -0.02787 -0.10748 0.04695 45 3S -0.09732 -0.08801 -0.01950 -0.08670 0.04490 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.11580 0.21775 -0.09855 -0.05356 0.30608 48 4PZ 0.16235 -0.08438 -0.26440 -0.05753 -0.08993 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.01393 0.05660 -0.01374 -0.01576 0.12458 51 5PZ 0.04404 -0.03067 -0.05886 -0.01465 -0.02780 52 6D 0 -0.01834 0.00119 0.01339 0.02188 0.01540 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00467 -0.00293 -0.00171 0.00956 0.01082 55 6D+2 -0.00570 -0.00346 0.00527 0.01129 0.00474 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03951 0.00624 0.00713 -0.04713 -0.01095 58 2S -0.08634 -0.01473 -0.01626 0.10464 0.02977 59 3S -0.08778 -0.02957 -0.01349 0.12898 0.04080 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.11055 -0.12071 -0.14345 0.03020 0.10470 62 4PZ -0.17066 0.06078 -0.23452 -0.02180 -0.14933 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.04882 -0.06617 -0.07165 0.03435 0.07243 65 5PZ -0.06414 0.03215 -0.11486 -0.01794 -0.07717 66 6D 0 -0.01432 -0.00486 -0.01411 -0.00659 -0.00434 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00562 -0.01320 0.00903 -0.00131 0.01842 69 6D+2 -0.00760 -0.00625 -0.00838 0.00032 0.00211 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.03951 0.00624 -0.00713 -0.04713 0.01095 72 2S -0.08634 -0.01473 0.01626 0.10464 -0.02977 73 3S -0.08778 -0.02957 0.01349 0.12898 -0.04080 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.11055 0.12071 -0.14345 -0.03020 0.10470 76 4PZ -0.17066 0.06078 0.23452 -0.02180 0.14933 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.04882 0.06617 -0.07165 -0.03435 0.07243 79 5PZ -0.06414 0.03215 0.11486 -0.01794 0.07717 80 6D 0 -0.01432 -0.00486 0.01411 -0.00659 0.00434 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00562 0.01320 0.00903 0.00131 0.01842 83 6D+2 -0.00760 -0.00625 0.00838 0.00032 -0.00211 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.15993 -0.19648 0.00000 -0.18420 0.00000 86 2S 0.03034 -0.04152 0.00000 -0.04208 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00326 0.00000 -0.00203 89 3PZ 0.01803 -0.01947 0.00000 -0.01357 0.00000 90 8 H 1S 0.13244 -0.08316 0.00000 0.35517 0.00000 91 2S 0.03085 -0.01142 0.00000 0.11387 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00390 0.00000 -0.00846 94 3PZ -0.01647 0.00675 0.00000 -0.02643 0.00000 95 9 H 1S -0.06430 -0.20778 0.04623 -0.05901 0.24136 96 2S -0.02227 -0.04848 0.00730 -0.01980 0.08654 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00453 0.01743 -0.00630 0.00530 -0.01425 99 3PZ 0.00628 0.00838 0.00213 -0.00144 -0.00645 100 10 H 1S -0.06430 -0.20778 -0.04623 -0.05901 -0.24136 101 2S -0.02227 -0.04848 -0.00730 -0.01980 -0.08654 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00453 -0.01743 -0.00630 -0.00530 -0.01425 104 3PZ 0.00628 0.00838 -0.00213 -0.00144 0.00645 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 1 1 C 1S -0.03001 0.00000 -0.03932 0.00000 0.00000 2 2S 0.08371 0.00000 0.09763 0.00000 0.00000 3 3S 0.06226 0.00000 0.05327 0.00000 0.00000 4 4PX 0.00000 0.24028 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.20535 6 4PZ 0.33326 0.00000 -0.08644 0.00000 0.00000 7 5PX 0.00000 0.13507 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.02564 9 5PZ 0.12530 0.00000 -0.07766 0.00000 0.00000 10 6D 0 -0.01124 0.00000 0.04598 0.00000 0.00000 11 6D+1 0.00000 0.02395 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03538 13 6D+2 -0.01326 0.00000 0.02778 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.04139 0.00000 15 2 C 1S 0.03610 0.00000 0.02529 0.00000 0.00000 16 2S -0.07447 0.00000 -0.05984 0.00000 0.00000 17 3S -0.10706 0.00000 -0.06635 0.00000 0.00000 18 4PX 0.00000 0.16985 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18960 20 4PZ 0.01862 0.00000 0.19004 0.00000 0.00000 21 5PX 0.00000 0.09578 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.18319 23 5PZ 0.00641 0.00000 0.04478 0.00000 0.00000 24 6D 0 -0.01858 0.00000 0.01733 0.00000 0.00000 25 6D+1 0.00000 -0.01438 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01023 27 6D+2 -0.01164 0.00000 0.00881 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.02356 0.00000 29 3 C 1S -0.01413 0.00000 -0.01389 0.00000 0.01191 30 2S 0.02423 0.00000 0.03770 0.00000 -0.03017 31 3S 0.02104 0.00000 -0.01762 0.00000 -0.04791 32 4PX 0.00000 0.19517 0.00000 0.24286 0.00000 33 4PY 0.13509 0.00000 0.06087 0.00000 -0.11393 34 4PZ 0.14849 0.00000 -0.17865 0.00000 0.08111 35 5PX 0.00000 0.10958 0.00000 0.18007 0.00000 36 5PY 0.04584 0.00000 0.02469 0.00000 -0.04166 37 5PZ 0.08141 0.00000 -0.01886 0.00000 -0.06653 38 6D 0 -0.01335 0.00000 0.01514 0.00000 0.00301 39 6D+1 0.00000 -0.01500 0.00000 -0.02598 0.00000 40 6D-1 0.02774 0.00000 0.01629 0.00000 -0.03449 41 6D+2 -0.00603 0.00000 0.00673 0.00000 0.00337 42 6D-2 0.00000 -0.01381 0.00000 -0.00317 0.00000 43 4 C 1S -0.01413 0.00000 -0.01389 0.00000 -0.01191 44 2S 0.02423 0.00000 0.03770 0.00000 0.03017 45 3S 0.02104 0.00000 -0.01762 0.00000 0.04791 46 4PX 0.00000 0.19517 0.00000 -0.24286 0.00000 47 4PY -0.13509 0.00000 -0.06087 0.00000 -0.11393 48 4PZ 0.14849 0.00000 -0.17865 0.00000 -0.08111 49 5PX 0.00000 0.10958 0.00000 -0.18007 0.00000 50 5PY -0.04584 0.00000 -0.02469 0.00000 -0.04166 51 5PZ 0.08141 0.00000 -0.01886 0.00000 0.06653 52 6D 0 -0.01335 0.00000 0.01514 0.00000 -0.00301 53 6D+1 0.00000 -0.01500 0.00000 0.02598 0.00000 54 6D-1 -0.02774 0.00000 -0.01629 0.00000 -0.03449 55 6D+2 -0.00603 0.00000 0.00673 0.00000 -0.00337 56 6D-2 0.00000 0.01381 0.00000 -0.00317 0.00000 57 5 N 1S 0.02874 0.00000 0.05582 0.00000 -0.03813 58 2S -0.06611 0.00000 -0.12831 0.00000 0.09455 59 3S -0.08758 0.00000 -0.18266 0.00000 0.10256 60 4PX 0.00000 0.25293 0.00000 0.31981 0.00000 61 4PY -0.21375 0.00000 -0.17607 0.00000 0.35623 62 4PZ -0.07083 0.00000 0.27317 0.00000 -0.13340 63 5PX 0.00000 0.16535 0.00000 0.25384 0.00000 64 5PY -0.12076 0.00000 -0.16112 0.00000 0.28487 65 5PZ -0.00657 0.00000 0.20415 0.00000 -0.11923 66 6D 0 -0.01595 0.00000 0.01166 0.00000 -0.00076 67 6D+1 0.00000 0.00983 0.00000 0.01848 0.00000 68 6D-1 0.00242 0.00000 -0.00673 0.00000 0.00231 69 6D+2 -0.01454 0.00000 -0.00659 0.00000 0.01441 70 6D-2 0.00000 -0.01905 0.00000 -0.01302 0.00000 71 6 N 1S 0.02874 0.00000 0.05582 0.00000 0.03813 72 2S -0.06611 0.00000 -0.12831 0.00000 -0.09455 73 3S -0.08758 0.00000 -0.18266 0.00000 -0.10256 74 4PX 0.00000 0.25293 0.00000 -0.31981 0.00000 75 4PY 0.21375 0.00000 0.17607 0.00000 0.35623 76 4PZ -0.07083 0.00000 0.27317 0.00000 0.13340 77 5PX 0.00000 0.16535 0.00000 -0.25384 0.00000 78 5PY 0.12076 0.00000 0.16112 0.00000 0.28487 79 5PZ -0.00657 0.00000 0.20415 0.00000 0.11923 80 6D 0 -0.01595 0.00000 0.01166 0.00000 0.00076 81 6D+1 0.00000 0.00983 0.00000 -0.01848 0.00000 82 6D-1 -0.00242 0.00000 0.00673 0.00000 0.00231 83 6D+2 -0.01454 0.00000 -0.00659 0.00000 -0.01441 84 6D-2 0.00000 0.01905 0.00000 -0.01302 0.00000 85 7 H 1S -0.22962 0.00000 0.19109 0.00000 0.00000 86 2S -0.08218 0.00000 0.06257 0.00000 0.00000 87 3PX 0.00000 0.00781 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00893 89 3PZ -0.01555 0.00000 0.00851 0.00000 0.00000 90 8 H 1S -0.04182 0.00000 0.16294 0.00000 0.00000 91 2S -0.01995 0.00000 0.10432 0.00000 0.00000 92 3PX 0.00000 0.00546 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00433 94 3PZ 0.00184 0.00000 -0.00662 0.00000 0.00000 95 9 H 1S 0.19244 0.00000 0.00551 0.00000 -0.11890 96 2S 0.06874 0.00000 -0.01145 0.00000 -0.05000 97 3PX 0.00000 0.00647 0.00000 0.00799 0.00000 98 3PY -0.01032 0.00000 0.00326 0.00000 0.00115 99 3PZ -0.00466 0.00000 -0.00604 0.00000 0.00714 100 10 H 1S 0.19244 0.00000 0.00551 0.00000 0.11890 101 2S 0.06874 0.00000 -0.01145 0.00000 0.05000 102 3PX 0.00000 0.00647 0.00000 -0.00799 0.00000 103 3PY 0.01032 0.00000 -0.00326 0.00000 0.00115 104 3PZ -0.00466 0.00000 -0.00604 0.00000 -0.00714 21 22 23 24 25 (B1)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.37562 0.10404 0.11839 0.18598 0.22188 1 1 C 1S 0.00000 0.00000 0.00000 0.02505 0.00000 2 2S 0.00000 0.00000 0.00000 -0.03591 0.00000 3 3S 0.00000 0.00000 0.00000 -0.25922 0.00000 4 4PX -0.27551 0.00000 0.36668 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.04804 6 4PZ 0.00000 0.00000 0.00000 0.01306 0.00000 7 5PX -0.21506 0.00000 0.54094 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06177 9 5PZ 0.00000 0.00000 0.00000 -0.00371 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00113 0.00000 11 6D+1 -0.01465 0.00000 -0.01077 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01223 13 6D+2 0.00000 0.00000 0.00000 0.00424 0.00000 14 6D-2 0.00000 -0.04401 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04662 0.00000 16 2S 0.00000 0.00000 0.00000 -0.04286 0.00000 17 3S 0.00000 0.00000 0.00000 -0.97134 0.00000 18 4PX 0.36576 0.00000 0.29260 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.02560 20 4PZ 0.00000 0.00000 0.00000 -0.17709 0.00000 21 5PX 0.29971 0.00000 0.58074 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.36359 23 5PZ 0.00000 0.00000 0.00000 -0.71632 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.00276 0.00000 25 6D+1 -0.01797 0.00000 0.01014 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00389 27 6D+2 0.00000 0.00000 0.00000 0.00605 0.00000 28 6D-2 0.00000 0.04612 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.03927 0.05442 30 2S 0.00000 0.00000 0.00000 -0.03958 -0.06581 31 3S 0.00000 0.00000 0.00000 -0.81614 -1.22129 32 4PX 0.18343 0.31495 -0.17631 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.11434 -0.14931 34 4PZ 0.00000 0.00000 0.00000 -0.06043 -0.06440 35 5PX 0.12233 0.48836 -0.34449 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.36316 -0.83309 37 5PZ 0.00000 0.00000 0.00000 -0.12646 -0.50625 38 6D 0 0.00000 0.00000 0.00000 -0.00889 0.01106 39 6D+1 0.02224 0.02256 0.03090 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00315 -0.00958 41 6D+2 0.00000 0.00000 0.00000 0.00546 0.01216 42 6D-2 -0.02152 -0.00045 -0.02089 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.03927 -0.05442 44 2S 0.00000 0.00000 0.00000 -0.03958 0.06581 45 3S 0.00000 0.00000 0.00000 -0.81614 1.22129 46 4PX 0.18343 -0.31495 -0.17631 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.11434 -0.14931 48 4PZ 0.00000 0.00000 0.00000 -0.06043 0.06440 49 5PX 0.12233 -0.48836 -0.34449 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.36316 -0.83309 51 5PZ 0.00000 0.00000 0.00000 -0.12646 0.50625 52 6D 0 0.00000 0.00000 0.00000 -0.00889 -0.01106 53 6D+1 0.02224 -0.02256 0.03090 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00315 -0.00958 55 6D+2 0.00000 0.00000 0.00000 0.00546 -0.01216 56 6D-2 0.02152 -0.00045 0.02089 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00227 -0.00786 58 2S 0.00000 0.00000 0.00000 -0.01305 0.02894 59 3S 0.00000 0.00000 0.00000 0.05311 -0.06479 60 4PX -0.15322 -0.25801 -0.15498 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.01319 -0.01287 62 4PZ 0.00000 0.00000 0.00000 -0.02492 0.03145 63 5PX -0.12388 -0.38495 -0.21096 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.06743 0.08357 65 5PZ 0.00000 0.00000 0.00000 -0.01591 0.01368 66 6D 0 0.00000 0.00000 0.00000 -0.00174 -0.00446 67 6D+1 0.01037 0.01150 -0.02430 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00653 -0.00680 69 6D+2 0.00000 0.00000 0.00000 0.00097 0.00066 70 6D-2 0.01669 0.01172 -0.01357 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00227 0.00786 72 2S 0.00000 0.00000 0.00000 -0.01305 -0.02894 73 3S 0.00000 0.00000 0.00000 0.05311 0.06479 74 4PX -0.15322 0.25801 -0.15498 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.01319 -0.01287 76 4PZ 0.00000 0.00000 0.00000 -0.02492 -0.03145 77 5PX -0.12388 0.38495 -0.21096 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 -0.06743 0.08357 79 5PZ 0.00000 0.00000 0.00000 -0.01591 -0.01368 80 6D 0 0.00000 0.00000 0.00000 -0.00174 0.00446 81 6D+1 0.01037 -0.01150 -0.02430 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00653 -0.00680 83 6D+2 0.00000 0.00000 0.00000 0.00097 -0.00066 84 6D-2 -0.01669 0.01172 0.01357 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00388 0.00000 86 2S 0.00000 0.00000 0.00000 0.22881 0.00000 87 3PX -0.00864 0.00000 0.01990 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00365 89 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.02410 0.00000 91 2S 0.00000 0.00000 0.00000 1.46726 0.00000 92 3PX 0.01351 0.00000 0.01524 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00242 94 3PZ 0.00000 0.00000 0.00000 -0.01836 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.02289 0.00526 96 2S 0.00000 0.00000 0.00000 1.01443 1.75412 97 3PX 0.00668 0.01738 -0.00805 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.01109 -0.02332 99 3PZ 0.00000 0.00000 0.00000 -0.00643 -0.00732 100 10 H 1S 0.00000 0.00000 0.00000 0.02289 -0.00526 101 2S 0.00000 0.00000 0.00000 1.01443 -1.75412 102 3PX 0.00668 -0.01738 -0.00805 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.01109 -0.02332 104 3PZ 0.00000 0.00000 0.00000 -0.00643 0.00732 26 27 28 29 30 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.23113 0.24770 0.32782 0.38097 0.38122 1 1 C 1S 0.07257 0.01409 0.00000 -0.05862 0.00000 2 2S -0.09119 -0.05388 0.00000 0.00439 0.00000 3 3S -1.33859 -0.32592 0.00000 1.08587 0.00000 4 4PX 0.00000 0.00000 -0.21330 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08100 6 4PZ 0.23567 0.04195 0.00000 0.08135 0.00000 7 5PX 0.00000 0.00000 -0.60274 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -1.13900 9 5PZ 1.27229 0.45104 0.00000 0.91755 0.00000 10 6D 0 -0.01780 -0.00890 0.00000 -0.00968 0.00000 11 6D+1 0.00000 0.00000 0.02032 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01364 13 6D+2 -0.00452 -0.00860 0.00000 0.01274 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.01341 0.05911 0.00000 -0.03235 0.00000 16 2S 0.02275 -0.11953 0.00000 -0.04133 0.00000 17 3S 0.33607 -0.42076 0.00000 2.11574 0.00000 18 4PX 0.00000 0.00000 0.24725 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04075 20 4PZ 0.06745 -0.10567 0.00000 -0.07278 0.00000 21 5PX 0.00000 0.00000 0.71314 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.94646 23 5PZ 0.51282 -1.65106 0.00000 -0.61835 0.00000 24 6D 0 0.00590 -0.01357 0.00000 0.02444 0.00000 25 6D+1 0.00000 0.00000 0.01921 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03038 27 6D+2 0.00453 -0.02154 0.00000 0.01053 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.01669 -0.04227 0.00000 0.00251 0.06472 30 2S -0.01774 0.08911 0.00000 -0.04778 -0.07494 31 3S 0.04554 0.07670 0.00000 0.16080 -1.48714 32 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000 33 4PY -0.00444 0.05842 0.00000 0.08633 0.13470 34 4PZ 0.02388 0.07301 0.00000 -0.06245 0.05995 35 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000 36 5PY -0.01663 0.93340 0.00000 0.97004 0.65482 37 5PZ -0.03359 0.68523 0.00000 -1.19107 0.81831 38 6D 0 0.00627 -0.00850 0.00000 -0.00399 -0.00115 39 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000 40 6D-1 0.00464 0.01795 0.00000 0.00800 -0.00131 41 6D+2 0.00122 0.00740 0.00000 0.00622 0.00695 42 6D-2 0.00000 0.00000 -0.01298 0.00000 0.00000 43 4 C 1S 0.01669 -0.04227 0.00000 0.00251 -0.06472 44 2S -0.01774 0.08911 0.00000 -0.04778 0.07494 45 3S 0.04554 0.07670 0.00000 0.16080 1.48714 46 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000 47 4PY 0.00444 -0.05842 0.00000 -0.08633 0.13470 48 4PZ 0.02388 0.07301 0.00000 -0.06245 -0.05995 49 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000 50 5PY 0.01663 -0.93340 0.00000 -0.97004 0.65482 51 5PZ -0.03359 0.68523 0.00000 -1.19107 -0.81831 52 6D 0 0.00627 -0.00850 0.00000 -0.00399 0.00115 53 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000 54 6D-1 -0.00464 -0.01795 0.00000 -0.00800 -0.00131 55 6D+2 0.00122 0.00740 0.00000 0.00622 -0.00695 56 6D-2 0.00000 0.00000 0.01298 0.00000 0.00000 57 5 N 1S -0.00015 -0.01032 0.00000 0.08620 -0.08559 58 2S 0.02759 -0.01812 0.00000 -0.07203 0.05576 59 3S -0.20953 0.38383 0.00000 -1.72872 1.85302 60 4PX 0.00000 0.00000 0.28446 0.00000 0.00000 61 4PY -0.03000 -0.00257 0.00000 0.06389 -0.00114 62 4PZ 0.00723 -0.03463 0.00000 -0.05725 0.07370 63 5PX 0.00000 0.00000 0.55374 0.00000 0.00000 64 5PY 0.06623 -0.06678 0.00000 0.29855 -0.32480 65 5PZ -0.13490 0.07173 0.00000 -0.47266 0.34270 66 6D 0 -0.00831 0.00861 0.00000 -0.02837 0.00209 67 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000 68 6D-1 -0.00927 -0.00083 0.00000 0.00417 0.00767 69 6D+2 0.00107 0.00145 0.00000 0.00906 -0.01511 70 6D-2 0.00000 0.00000 -0.00037 0.00000 0.00000 71 6 N 1S -0.00015 -0.01032 0.00000 0.08620 0.08559 72 2S 0.02759 -0.01812 0.00000 -0.07203 -0.05576 73 3S -0.20953 0.38383 0.00000 -1.72872 -1.85302 74 4PX 0.00000 0.00000 0.28446 0.00000 0.00000 75 4PY 0.03000 0.00257 0.00000 -0.06389 -0.00114 76 4PZ 0.00723 -0.03463 0.00000 -0.05725 -0.07370 77 5PX 0.00000 0.00000 0.55374 0.00000 0.00000 78 5PY -0.06623 0.06678 0.00000 -0.29855 -0.32480 79 5PZ -0.13490 0.07173 0.00000 -0.47266 -0.34270 80 6D 0 -0.00831 0.00861 0.00000 -0.02837 -0.00209 81 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000 82 6D-1 0.00927 0.00083 0.00000 -0.00417 0.00767 83 6D+2 0.00107 0.00145 0.00000 0.00906 0.01511 84 6D-2 0.00000 0.00000 0.00037 0.00000 0.00000 85 7 H 1S 0.02418 -0.00738 0.00000 -0.09274 0.00000 86 2S 2.33337 0.69059 0.00000 0.28661 0.00000 87 3PX 0.00000 0.00000 -0.01963 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.01548 89 3PZ 0.02866 0.01142 0.00000 0.00413 0.00000 90 8 H 1S -0.00911 0.01611 0.00000 0.11593 0.00000 91 2S -0.76957 2.08110 0.00000 0.38385 0.00000 92 3PX 0.00000 0.00000 0.02390 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.02662 94 3PZ 0.01011 -0.01750 0.00000 0.01627 0.00000 95 9 H 1S 0.01509 -0.02768 0.00000 0.01464 0.01815 96 2S 0.08004 -1.43202 0.00000 -0.48266 -0.49056 97 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000 98 3PY 0.00161 0.00639 0.00000 0.01078 -0.00910 99 3PZ 0.00318 0.00781 0.00000 -0.00718 0.01244 100 10 H 1S 0.01509 -0.02768 0.00000 0.01464 -0.01815 101 2S 0.08004 -1.43202 0.00000 -0.48266 0.49056 102 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000 103 3PY -0.00161 -0.00639 0.00000 -0.01078 -0.00910 104 3PZ 0.00318 0.00781 0.00000 -0.00718 -0.01244 31 32 33 34 35 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.46976 0.49427 0.50857 0.53769 0.64679 1 1 C 1S 0.00000 0.05875 0.00000 -0.07003 -0.03101 2 2S 0.00000 0.15020 0.00000 0.25047 -0.24804 3 3S 0.00000 -2.70363 0.00000 1.13045 1.65819 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.08226 0.00000 0.22476 0.00000 0.00000 6 4PZ 0.00000 -0.03515 0.00000 0.23630 -0.05011 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 2.86211 0.00000 -1.18862 0.00000 0.00000 9 5PZ 0.00000 -1.20519 0.00000 0.58941 0.76308 10 6D 0 0.00000 0.03588 0.00000 0.03812 0.07655 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02343 0.00000 -0.01295 0.00000 0.00000 13 6D+2 0.00000 -0.00463 0.00000 0.04698 0.02719 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.08655 0.00000 -0.10631 0.04396 16 2S 0.00000 0.11407 0.00000 0.13800 0.20525 17 3S 0.00000 3.91350 0.00000 3.34931 -1.64206 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02843 0.00000 0.19249 0.00000 0.00000 20 4PZ 0.00000 -0.12904 0.00000 -0.10769 -0.15820 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.88550 0.00000 3.86963 0.00000 0.00000 23 5PZ 0.00000 -2.29914 0.00000 -2.71153 0.65533 24 6D 0 0.00000 0.08819 0.00000 -0.05145 0.18745 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02115 0.00000 -0.01197 0.00000 0.00000 27 6D+2 0.00000 -0.05259 0.00000 -0.06058 -0.02965 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.02373 0.02920 0.02595 0.07791 0.02991 30 2S 0.00213 0.15943 -0.06585 -0.00209 0.05755 31 3S -1.51821 -2.09044 -1.54338 -3.23800 0.01109 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14374 0.00511 0.11772 0.04310 -0.11961 34 4PZ -0.14459 -0.11367 -0.01447 0.12238 0.07029 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.17974 1.79009 1.74045 1.75084 -0.58214 37 5PZ 0.73808 -0.41762 -2.69616 0.88601 0.75979 38 6D 0 -0.01901 -0.04710 0.04407 0.00225 -0.03557 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.01148 0.03839 -0.02381 -0.03242 0.10409 41 6D+2 0.02376 -0.04862 0.03059 0.00160 -0.15958 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02373 0.02920 -0.02595 0.07791 0.02991 44 2S -0.00213 0.15943 0.06585 -0.00209 0.05755 45 3S 1.51821 -2.09044 1.54338 -3.23800 0.01109 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.14374 -0.00511 0.11772 -0.04310 0.11961 48 4PZ 0.14459 -0.11367 0.01447 0.12238 0.07029 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.17974 -1.79009 1.74045 -1.75084 0.58214 51 5PZ -0.73808 -0.41762 2.69616 0.88601 0.75979 52 6D 0 0.01901 -0.04710 -0.04407 0.00225 -0.03557 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.01148 -0.03839 -0.02381 0.03242 -0.10409 55 6D+2 -0.02376 -0.04862 -0.03059 0.00160 -0.15958 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03913 -0.04977 0.03801 -0.02068 -0.00704 58 2S -0.03102 -0.00417 -0.02879 -0.02200 -0.01333 59 3S -0.93991 1.40909 -0.94300 0.86096 0.05730 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.01330 -0.13385 -0.07534 0.13385 0.19408 62 4PZ 0.15501 -0.11294 0.00409 0.18124 0.04945 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.57318 -1.07268 -0.50556 0.21175 0.49378 65 5PZ 1.10557 -0.07243 -0.82939 0.98002 0.41271 66 6D 0 0.04227 0.02880 -0.04028 -0.01018 0.00807 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.01114 0.01490 0.03211 0.01563 -0.02239 69 6D+2 0.01782 -0.04228 -0.01736 -0.02902 0.00367 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.03913 -0.04977 -0.03801 -0.02068 -0.00704 72 2S 0.03102 -0.00417 0.02879 -0.02200 -0.01333 73 3S 0.93991 1.40909 0.94300 0.86096 0.05730 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.01330 0.13385 -0.07534 -0.13385 -0.19408 76 4PZ -0.15501 -0.11294 -0.00409 0.18124 0.04945 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.57318 1.07268 -0.50556 -0.21175 -0.49378 79 5PZ -1.10557 -0.07243 0.82939 0.98002 0.41271 80 6D 0 -0.04227 0.02880 0.04028 -0.01018 0.00807 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01114 -0.01490 0.03211 -0.01563 0.02239 83 6D+2 -0.01782 -0.04228 0.01736 -0.02902 0.00367 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.09026 0.00000 0.08222 0.04328 86 2S 0.00000 -0.08407 0.00000 0.25597 -0.00813 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00523 0.00000 0.02303 0.00000 0.00000 89 3PZ 0.00000 -0.00321 0.00000 -0.01492 -0.03333 90 8 H 1S 0.00000 0.20249 0.00000 -0.25069 0.48652 91 2S 0.00000 0.83126 0.00000 1.32056 -0.64743 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.03471 0.00000 -0.01233 0.00000 0.00000 94 3PZ 0.00000 0.04185 0.00000 -0.04061 0.10687 95 9 H 1S -0.06443 0.17995 -0.16106 -0.04066 0.44839 96 2S -0.14680 -0.52276 -0.26826 -0.54555 -0.26457 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00897 0.03233 -0.02404 -0.00871 0.08457 99 3PZ -0.01030 -0.00561 -0.00358 -0.01218 0.05974 100 10 H 1S 0.06443 0.17995 0.16106 -0.04066 0.44839 101 2S 0.14680 -0.52276 0.26826 -0.54555 -0.26457 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00897 -0.03233 -0.02404 0.00871 -0.08457 104 3PZ 0.01030 -0.00561 0.00358 -0.01218 0.05974 36 37 38 39 40 (B1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 0.65244 0.69416 0.71501 0.71556 0.72541 1 1 C 1S 0.00000 0.00000 0.00000 -0.04361 0.00000 2 2S 0.00000 0.00000 0.00000 -0.10726 0.00000 3 3S 0.00000 0.00000 0.00000 0.67114 0.00000 4 4PX 0.49799 0.00000 -0.82997 0.00000 0.00000 5 4PY 0.00000 -0.14927 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.19889 0.00000 7 5PX -0.51106 0.00000 1.04203 0.00000 0.00000 8 5PY 0.00000 -0.79676 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.47136 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.19593 0.00000 11 6D+1 -0.00880 0.00000 -0.06281 0.00000 0.00000 12 6D-1 0.00000 -0.01225 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00050 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00802 15 2 C 1S 0.00000 0.00000 0.00000 -0.07057 0.00000 16 2S 0.00000 0.00000 0.00000 0.02454 0.00000 17 3S 0.00000 0.00000 0.00000 -0.24404 0.00000 18 4PX 0.43519 0.00000 0.48350 0.00000 0.00000 19 4PY 0.00000 -0.67948 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 -0.01005 0.00000 21 5PX -0.30846 0.00000 -0.58710 0.00000 0.00000 22 5PY 0.00000 0.85976 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 -0.47352 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.00198 0.00000 25 6D+1 -0.08071 0.00000 -0.08069 0.00000 0.00000 26 6D-1 0.00000 -0.03780 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.20581 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.13142 29 3 C 1S 0.00000 -0.07059 0.00000 0.02920 0.00000 30 2S 0.00000 -0.14078 0.00000 -0.07979 0.00000 31 3S 0.00000 0.60475 0.00000 -0.45939 0.00000 32 4PX 0.52003 0.00000 0.13366 0.00000 -0.69798 33 4PY 0.00000 0.15055 0.00000 0.21413 0.00000 34 4PZ 0.00000 -0.05793 0.00000 -0.43155 0.00000 35 5PX -0.46779 0.00000 -0.08120 0.00000 0.91492 36 5PY 0.00000 -0.56433 0.00000 -0.14689 0.00000 37 5PZ 0.00000 -0.48883 0.00000 1.01064 0.00000 38 6D 0 0.00000 -0.05884 0.00000 -0.08155 0.00000 39 6D+1 0.02462 0.00000 -0.00224 0.00000 0.03916 40 6D-1 0.00000 0.04245 0.00000 -0.05732 0.00000 41 6D+2 0.00000 0.14724 0.00000 -0.05158 0.00000 42 6D-2 -0.04747 0.00000 -0.08494 0.00000 0.05304 43 4 C 1S 0.00000 0.07059 0.00000 0.02920 0.00000 44 2S 0.00000 0.14078 0.00000 -0.07979 0.00000 45 3S 0.00000 -0.60475 0.00000 -0.45939 0.00000 46 4PX 0.52003 0.00000 0.13366 0.00000 0.69798 47 4PY 0.00000 0.15055 0.00000 -0.21413 0.00000 48 4PZ 0.00000 0.05793 0.00000 -0.43155 0.00000 49 5PX -0.46779 0.00000 -0.08120 0.00000 -0.91492 50 5PY 0.00000 -0.56433 0.00000 0.14689 0.00000 51 5PZ 0.00000 0.48883 0.00000 1.01064 0.00000 52 6D 0 0.00000 0.05884 0.00000 -0.08155 0.00000 53 6D+1 0.02462 0.00000 -0.00224 0.00000 -0.03916 54 6D-1 0.00000 0.04245 0.00000 0.05732 0.00000 55 6D+2 0.00000 -0.14724 0.00000 -0.05158 0.00000 56 6D-2 0.04747 0.00000 0.08494 0.00000 0.05304 57 5 N 1S 0.00000 0.00845 0.00000 0.00894 0.00000 58 2S 0.00000 -0.06904 0.00000 -0.04568 0.00000 59 3S 0.00000 0.01871 0.00000 0.31868 0.00000 60 4PX 0.02719 0.00000 -0.03502 0.00000 -0.04415 61 4PY 0.00000 -0.00834 0.00000 0.06798 0.00000 62 4PZ 0.00000 -0.17596 0.00000 -0.00402 0.00000 63 5PX 0.15197 0.00000 -0.10871 0.00000 -0.10178 64 5PY 0.00000 -0.14230 0.00000 0.14704 0.00000 65 5PZ 0.00000 -0.50322 0.00000 0.24503 0.00000 66 6D 0 0.00000 0.00685 0.00000 0.06108 0.00000 67 6D+1 0.01547 0.00000 0.01813 0.00000 -0.04237 68 6D-1 0.00000 0.00276 0.00000 0.00887 0.00000 69 6D+2 0.00000 0.01976 0.00000 0.02096 0.00000 70 6D-2 -0.02541 0.00000 0.04586 0.00000 0.01475 71 6 N 1S 0.00000 -0.00845 0.00000 0.00894 0.00000 72 2S 0.00000 0.06904 0.00000 -0.04568 0.00000 73 3S 0.00000 -0.01871 0.00000 0.31868 0.00000 74 4PX 0.02719 0.00000 -0.03502 0.00000 0.04415 75 4PY 0.00000 -0.00834 0.00000 -0.06798 0.00000 76 4PZ 0.00000 0.17596 0.00000 -0.00402 0.00000 77 5PX 0.15197 0.00000 -0.10871 0.00000 0.10178 78 5PY 0.00000 -0.14230 0.00000 -0.14704 0.00000 79 5PZ 0.00000 0.50322 0.00000 0.24503 0.00000 80 6D 0 0.00000 -0.00685 0.00000 0.06108 0.00000 81 6D+1 0.01547 0.00000 0.01813 0.00000 0.04237 82 6D-1 0.00000 0.00276 0.00000 -0.00887 0.00000 83 6D+2 0.00000 -0.01976 0.00000 0.02096 0.00000 84 6D-2 0.02541 0.00000 -0.04586 0.00000 0.01475 85 7 H 1S 0.00000 0.00000 0.00000 -0.52498 0.00000 86 2S 0.00000 0.00000 0.00000 0.61427 0.00000 87 3PX 0.03608 0.00000 -0.01700 0.00000 0.00000 88 3PY 0.00000 -0.02528 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.13179 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 -0.21778 0.00000 91 2S 0.00000 0.00000 0.00000 0.20663 0.00000 92 3PX 0.00525 0.00000 -0.00104 0.00000 0.00000 93 3PY 0.00000 -0.02428 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 -0.05632 0.00000 95 9 H 1S 0.00000 -0.31747 0.00000 0.19926 0.00000 96 2S 0.00000 0.37794 0.00000 -0.25286 0.00000 97 3PX 0.02683 0.00000 -0.01804 0.00000 -0.00335 98 3PY 0.00000 -0.08771 0.00000 0.04065 0.00000 99 3PZ 0.00000 0.00143 0.00000 -0.00823 0.00000 100 10 H 1S 0.00000 0.31747 0.00000 0.19926 0.00000 101 2S 0.00000 -0.37794 0.00000 -0.25286 0.00000 102 3PX 0.02683 0.00000 -0.01804 0.00000 0.00335 103 3PY 0.00000 -0.08771 0.00000 -0.04065 0.00000 104 3PZ 0.00000 -0.00143 0.00000 -0.00823 0.00000 41 42 43 44 45 (A1)--V (B2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.72795 0.74373 0.81420 0.81921 0.83159 1 1 C 1S -0.05993 0.00000 0.00000 0.00000 0.01400 2 2S 0.16241 0.00000 0.00000 0.00000 -0.52084 3 3S 0.12740 0.00000 0.00000 0.00000 0.79181 4 4PX 0.00000 0.00000 -0.28112 0.00000 0.00000 5 4PY 0.00000 -0.59360 0.00000 -0.12835 0.00000 6 4PZ -0.08129 0.00000 0.00000 0.00000 -0.53249 7 5PX 0.00000 0.00000 0.40943 0.00000 0.00000 8 5PY 0.00000 0.95734 0.00000 -0.51852 0.00000 9 5PZ 0.15492 0.00000 0.00000 0.00000 1.20633 10 6D 0 -0.22666 0.00000 0.00000 0.00000 -0.05846 11 6D+1 0.00000 0.00000 -0.03874 0.00000 0.00000 12 6D-1 0.00000 0.29118 0.00000 -0.05309 0.00000 13 6D+2 0.03430 0.00000 0.00000 0.00000 -0.06829 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.04855 0.00000 0.00000 0.00000 -0.02053 16 2S 0.33735 0.00000 0.00000 0.00000 0.10073 17 3S -0.31343 0.00000 0.00000 0.00000 2.10950 18 4PX 0.00000 0.00000 -0.74940 0.00000 0.00000 19 4PY 0.00000 -0.09245 0.00000 -0.15046 0.00000 20 4PZ -0.19960 0.00000 0.00000 0.00000 0.28444 21 5PX 0.00000 0.00000 1.48028 0.00000 0.00000 22 5PY 0.00000 1.33489 0.00000 2.24741 0.00000 23 5PZ 0.50979 0.00000 0.00000 0.00000 -1.75779 24 6D 0 0.07450 0.00000 0.00000 0.00000 -0.12648 25 6D+1 0.00000 0.00000 -0.01515 0.00000 0.00000 26 6D-1 0.00000 -0.02442 0.00000 -0.15321 0.00000 27 6D+2 -0.14024 0.00000 0.00000 0.00000 -0.10652 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02220 0.02585 0.00000 0.01441 0.04183 30 2S 0.50905 -0.30047 0.00000 0.03282 -0.13146 31 3S -0.42582 -0.16426 0.00000 -1.05558 -0.71070 32 4PX 0.00000 0.00000 0.48806 0.00000 0.00000 33 4PY -0.22852 -0.05632 0.00000 -0.37497 -0.25886 34 4PZ 0.03042 0.29193 0.00000 -0.43621 0.10060 35 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000 36 5PY 0.17724 0.47330 0.00000 1.92127 1.57376 37 5PZ -0.02268 -1.05295 0.00000 -0.22835 -0.24211 38 6D 0 0.02181 0.09389 0.00000 -0.12689 0.13975 39 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000 40 6D-1 -0.07059 0.15545 0.00000 0.17907 0.12914 41 6D+2 0.01757 -0.00219 0.00000 -0.05854 0.03327 42 6D-2 0.00000 0.00000 0.07069 0.00000 0.00000 43 4 C 1S -0.02220 -0.02585 0.00000 -0.01441 0.04183 44 2S 0.50905 0.30047 0.00000 -0.03282 -0.13146 45 3S -0.42582 0.16426 0.00000 1.05558 -0.71070 46 4PX 0.00000 0.00000 0.48806 0.00000 0.00000 47 4PY 0.22852 -0.05632 0.00000 -0.37497 0.25886 48 4PZ 0.03042 -0.29193 0.00000 0.43621 0.10060 49 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000 50 5PY -0.17724 0.47330 0.00000 1.92127 -1.57376 51 5PZ -0.02268 1.05295 0.00000 0.22835 -0.24211 52 6D 0 0.02181 -0.09389 0.00000 0.12689 0.13975 53 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000 54 6D-1 0.07059 0.15545 0.00000 0.17907 -0.12914 55 6D+2 0.01757 0.00219 0.00000 0.05854 0.03327 56 6D-2 0.00000 0.00000 -0.07069 0.00000 0.00000 57 5 N 1S 0.01740 -0.01871 0.00000 0.01221 -0.01665 58 2S -0.05878 0.11684 0.00000 -0.10472 0.14171 59 3S -0.07729 -1.10120 0.00000 0.42673 -0.66996 60 4PX 0.00000 0.00000 0.05306 0.00000 0.00000 61 4PY -0.01122 -0.25082 0.00000 0.02966 -0.23832 62 4PZ 0.08301 0.10313 0.00000 -0.16170 0.19639 63 5PX 0.00000 0.00000 0.03183 0.00000 0.00000 64 5PY -0.02983 0.15195 0.00000 -0.38204 0.09712 65 5PZ 0.11645 -0.12044 0.00000 -0.25252 -0.26918 66 6D 0 0.02505 -0.07369 0.00000 0.05829 -0.02725 67 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000 68 6D-1 0.02015 -0.08350 0.00000 -0.03191 -0.04342 69 6D+2 0.00564 0.05951 0.00000 -0.01484 0.07043 70 6D-2 0.00000 0.00000 0.00668 0.00000 0.00000 71 6 N 1S 0.01740 0.01871 0.00000 -0.01221 -0.01665 72 2S -0.05878 -0.11684 0.00000 0.10472 0.14171 73 3S -0.07729 1.10120 0.00000 -0.42673 -0.66996 74 4PX 0.00000 0.00000 0.05306 0.00000 0.00000 75 4PY 0.01122 -0.25082 0.00000 0.02966 0.23832 76 4PZ 0.08301 -0.10313 0.00000 0.16170 0.19639 77 5PX 0.00000 0.00000 0.03183 0.00000 0.00000 78 5PY 0.02983 0.15195 0.00000 -0.38204 -0.09712 79 5PZ 0.11645 0.12044 0.00000 0.25252 -0.26918 80 6D 0 0.02505 0.07369 0.00000 -0.05829 -0.02725 81 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000 82 6D-1 -0.02015 -0.08350 0.00000 -0.03191 0.04342 83 6D+2 0.00564 -0.05951 0.00000 0.01484 0.07043 84 6D-2 0.00000 0.00000 -0.00668 0.00000 0.00000 85 7 H 1S -0.62622 0.00000 0.00000 0.00000 -0.11957 86 2S 0.66491 0.00000 0.00000 0.00000 0.54739 87 3PX 0.00000 0.00000 0.01679 0.00000 0.00000 88 3PY 0.00000 -0.05590 0.00000 -0.00137 0.00000 89 3PZ 0.15235 0.00000 0.00000 0.00000 0.07915 90 8 H 1S 0.19350 0.00000 0.00000 0.00000 -0.23104 91 2S -0.32948 0.00000 0.00000 0.00000 1.21042 92 3PX 0.00000 0.00000 0.00648 0.00000 0.00000 93 3PY 0.00000 -0.02166 0.00000 0.04209 0.00000 94 3PZ 0.07524 0.00000 0.00000 0.00000 -0.11889 95 9 H 1S -0.18175 0.17971 0.00000 0.24382 0.16011 96 2S 0.29132 -0.37778 0.00000 -1.35478 -0.88788 97 3PX 0.00000 0.00000 0.00346 0.00000 0.00000 98 3PY -0.04024 0.03434 0.00000 0.15478 0.06931 99 3PZ -0.01758 0.05287 0.00000 0.06507 0.05516 100 10 H 1S -0.18175 -0.17971 0.00000 -0.24382 0.16011 101 2S 0.29132 0.37778 0.00000 1.35478 -0.88788 102 3PX 0.00000 0.00000 0.00346 0.00000 0.00000 103 3PY 0.04024 0.03434 0.00000 0.15478 -0.06931 104 3PZ -0.01758 -0.05287 0.00000 -0.06507 0.05516 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.91803 0.94734 0.94935 0.97837 1.05910 1 1 C 1S -0.00468 0.00000 0.03097 -0.03103 0.00000 2 2S 0.71737 0.00000 -0.53871 -0.21101 0.00000 3 3S -1.45856 0.00000 1.09473 1.31810 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.56285 0.00000 0.00000 -0.23341 6 4PZ -0.41440 0.00000 -0.01226 0.56663 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.18001 0.00000 0.00000 -0.00135 9 5PZ 1.94030 0.00000 -0.42922 -0.99156 0.00000 10 6D 0 -0.09146 0.00000 -0.01839 0.25178 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.06719 0.00000 0.00000 -0.15976 13 6D+2 -0.07999 0.00000 -0.06693 0.05589 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01079 0.00000 -0.01546 0.00410 0.00000 16 2S -0.56399 0.00000 -0.08819 -0.25735 0.00000 17 3S 1.85604 0.00000 -0.70510 0.48578 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.43296 0.00000 0.00000 0.21585 20 4PZ -0.29903 0.00000 -0.79161 -0.03154 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.33416 0.00000 0.00000 -1.93143 23 5PZ 0.45376 0.00000 3.35740 0.36130 0.00000 24 6D 0 0.13945 0.00000 0.00725 0.03799 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.20393 0.00000 0.00000 0.19176 27 6D+2 0.05202 0.00000 0.12383 -0.01446 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00020 -0.00036 0.02933 -0.02384 -0.01146 30 2S -0.42664 -0.19786 -0.20246 -0.17333 -0.97574 31 3S 0.53333 -0.16201 1.63254 1.37999 2.99559 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.23656 -0.38685 0.23525 -0.37036 -0.06303 34 4PZ -0.07549 0.33218 0.14261 -0.34903 -0.02556 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 1.14974 1.03404 -1.24133 0.64769 0.20520 37 5PZ 0.50882 0.40302 -0.86072 0.26307 0.68607 38 6D 0 -0.07546 0.04509 0.05393 -0.00840 -0.01740 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.03900 0.10824 -0.03987 0.14663 -0.15257 41 6D+2 0.00948 0.05700 -0.08906 -0.08498 0.06173 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00020 0.00036 0.02933 -0.02384 0.01146 44 2S -0.42664 0.19786 -0.20246 -0.17333 0.97574 45 3S 0.53333 0.16201 1.63254 1.37999 -2.99559 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.23656 -0.38685 -0.23525 0.37036 -0.06303 48 4PZ -0.07549 -0.33218 0.14261 -0.34903 0.02556 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.14974 1.03404 1.24133 -0.64769 0.20520 51 5PZ 0.50882 -0.40302 -0.86072 0.26307 -0.68607 52 6D 0 -0.07546 -0.04509 0.05393 -0.00840 0.01740 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.03900 0.10824 0.03987 -0.14663 -0.15257 55 6D+2 0.00948 -0.05700 -0.08906 -0.08498 -0.06173 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.00955 0.00474 -0.01243 0.03814 -0.02261 58 2S 0.04635 -0.05432 0.17698 -0.18554 0.08624 59 3S 0.03379 0.18165 -0.94036 -0.13226 -0.03940 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.03006 0.11499 -0.28066 -0.08443 0.27302 62 4PZ -0.08393 0.24032 0.18098 0.09244 -0.02667 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.07595 0.19065 0.24514 0.16346 -0.79160 65 5PZ 0.12089 0.46149 -0.21920 -0.35494 -0.07843 66 6D 0 0.00401 -0.05174 -0.03888 0.02339 -0.04791 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.01096 0.02797 0.00257 -0.00740 0.02633 69 6D+2 -0.00489 -0.04369 0.05306 -0.04494 0.05955 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00955 -0.00474 -0.01243 0.03814 0.02261 72 2S 0.04635 0.05432 0.17698 -0.18554 -0.08624 73 3S 0.03379 -0.18165 -0.94036 -0.13226 0.03940 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.03006 0.11499 0.28066 0.08443 0.27302 76 4PZ -0.08393 -0.24032 0.18098 0.09244 0.02667 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.07595 0.19065 -0.24514 -0.16346 -0.79160 79 5PZ 0.12089 -0.46149 -0.21920 -0.35494 0.07843 80 6D 0 0.00401 0.05174 -0.03888 0.02339 0.04791 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01096 0.02797 -0.00257 0.00740 0.02633 83 6D+2 -0.00489 0.04369 0.05306 -0.04494 -0.05955 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.27779 0.00000 -0.06847 -0.16185 0.00000 86 2S 1.62057 0.00000 -0.59921 -1.12023 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.07311 0.00000 0.00000 0.01849 89 3PZ 0.15764 0.00000 -0.05621 -0.18795 0.00000 90 8 H 1S -0.00041 0.00000 -0.22747 -0.22589 0.00000 91 2S -0.90560 0.00000 -1.84636 -0.27541 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 -0.08398 0.00000 0.00000 0.00531 94 3PZ 0.16061 0.00000 0.16594 0.01740 0.00000 95 9 H 1S -0.20371 -0.15585 0.04150 -0.07583 -0.13577 96 2S -0.90326 -0.69904 0.49902 -0.88493 -0.64409 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.06295 0.00946 -0.02169 0.14388 0.08024 99 3PZ 0.05559 0.09069 -0.00091 0.07339 0.05607 100 10 H 1S -0.20371 0.15585 0.04150 -0.07583 0.13577 101 2S -0.90326 0.69904 0.49902 -0.88493 0.64409 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.06295 0.00946 0.02169 -0.14388 0.08024 104 3PZ 0.05559 -0.09069 -0.00091 0.07339 -0.05607 51 52 53 54 55 (A1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 1.06760 1.07336 1.08958 1.14299 1.15436 1 1 C 1S -0.01592 0.00000 0.00000 0.01286 0.00000 2 2S -1.09074 0.00000 0.00000 -0.34082 0.00000 3 3S 2.18149 0.00000 0.00000 3.49074 0.00000 4 4PX 0.00000 -0.07180 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33163 6 4PZ 0.09958 0.00000 0.00000 -0.16712 0.00000 7 5PX 0.00000 -0.00142 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.83853 9 5PZ -0.89140 0.00000 0.00000 2.70048 0.00000 10 6D 0 -0.24897 0.00000 0.00000 -0.03610 0.00000 11 6D+1 0.00000 -0.32545 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.20070 13 6D+2 -0.01107 0.00000 0.00000 -0.29650 0.00000 14 6D-2 0.00000 0.00000 -0.17850 0.00000 0.00000 15 2 C 1S 0.00409 0.00000 0.00000 0.01401 0.00000 16 2S 0.03740 0.00000 0.00000 0.65571 0.00000 17 3S 0.91599 0.00000 0.00000 -2.39004 0.00000 18 4PX 0.00000 0.21227 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.23006 20 4PZ 0.01624 0.00000 0.00000 -0.03318 0.00000 21 5PX 0.00000 -0.14595 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -3.44914 23 5PZ -0.83163 0.00000 0.00000 0.77372 0.00000 24 6D 0 0.04616 0.00000 0.00000 0.04018 0.00000 25 6D+1 0.00000 0.38353 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.24299 27 6D+2 0.00259 0.00000 0.00000 -0.10031 0.00000 28 6D-2 0.00000 0.00000 -0.04569 0.00000 0.00000 29 3 C 1S -0.01331 0.00000 0.00000 -0.00264 -0.02946 30 2S -0.34009 0.00000 0.00000 0.35583 -0.59160 31 3S -0.45508 0.00000 0.00000 -0.40540 4.38779 32 4PX 0.00000 0.04621 0.08616 0.00000 0.00000 33 4PY -0.17867 0.00000 0.00000 0.00983 0.03673 34 4PZ 0.06845 0.00000 0.00000 -0.26316 -0.36995 35 5PX 0.00000 -0.02895 -0.38443 0.00000 0.00000 36 5PY 1.05140 0.00000 0.00000 -0.45991 -1.32089 37 5PZ 0.53174 0.00000 0.00000 1.32051 1.38614 38 6D 0 -0.11045 0.00000 0.00000 -0.11969 0.08147 39 6D+1 0.00000 0.17606 0.06869 0.00000 0.00000 40 6D-1 -0.07682 0.00000 0.00000 0.01279 0.02768 41 6D+2 0.07341 0.00000 0.00000 -0.12883 -0.05155 42 6D-2 0.00000 0.32250 0.01441 0.00000 0.00000 43 4 C 1S -0.01331 0.00000 0.00000 -0.00264 0.02946 44 2S -0.34009 0.00000 0.00000 0.35583 0.59160 45 3S -0.45508 0.00000 0.00000 -0.40540 -4.38779 46 4PX 0.00000 0.04621 -0.08616 0.00000 0.00000 47 4PY 0.17867 0.00000 0.00000 -0.00983 0.03673 48 4PZ 0.06845 0.00000 0.00000 -0.26316 0.36995 49 5PX 0.00000 -0.02895 0.38443 0.00000 0.00000 50 5PY -1.05140 0.00000 0.00000 0.45991 -1.32089 51 5PZ 0.53174 0.00000 0.00000 1.32051 -1.38614 52 6D 0 -0.11045 0.00000 0.00000 -0.11969 -0.08147 53 6D+1 0.00000 0.17606 -0.06869 0.00000 0.00000 54 6D-1 0.07682 0.00000 0.00000 -0.01279 0.02768 55 6D+2 0.07341 0.00000 0.00000 -0.12883 0.05155 56 6D-2 0.00000 -0.32250 0.01441 0.00000 0.00000 57 5 N 1S -0.03271 0.00000 0.00000 0.02782 0.03227 58 2S 0.14563 0.00000 0.00000 -0.04142 -0.05323 59 3S 0.24853 0.00000 0.00000 -0.80560 -0.07971 60 4PX 0.00000 0.05742 -0.70125 0.00000 0.00000 61 4PY 0.18508 0.00000 0.00000 -0.32624 -0.31580 62 4PZ -0.29118 0.00000 0.00000 -0.31038 0.21140 63 5PX 0.00000 0.12472 0.98851 0.00000 0.00000 64 5PY -0.48877 0.00000 0.00000 1.52471 0.91130 65 5PZ 1.05365 0.00000 0.00000 0.83524 -0.93206 66 6D 0 -0.01215 0.00000 0.00000 0.06698 0.00080 67 6D+1 0.00000 -0.03403 -0.01980 0.00000 0.00000 68 6D-1 -0.01571 0.00000 0.00000 -0.03881 -0.01765 69 6D+2 0.08423 0.00000 0.00000 0.04953 -0.04744 70 6D-2 0.00000 0.07671 0.03778 0.00000 0.00000 71 6 N 1S -0.03271 0.00000 0.00000 0.02782 -0.03227 72 2S 0.14563 0.00000 0.00000 -0.04142 0.05323 73 3S 0.24853 0.00000 0.00000 -0.80560 0.07971 74 4PX 0.00000 0.05742 0.70125 0.00000 0.00000 75 4PY -0.18508 0.00000 0.00000 0.32624 -0.31580 76 4PZ -0.29118 0.00000 0.00000 -0.31038 -0.21140 77 5PX 0.00000 0.12472 -0.98851 0.00000 0.00000 78 5PY 0.48877 0.00000 0.00000 -1.52471 0.91130 79 5PZ 1.05365 0.00000 0.00000 0.83524 0.93206 80 6D 0 -0.01215 0.00000 0.00000 0.06698 -0.00080 81 6D+1 0.00000 -0.03403 0.01980 0.00000 0.00000 82 6D-1 0.01571 0.00000 0.00000 0.03881 -0.01765 83 6D+2 0.08423 0.00000 0.00000 0.04953 0.04744 84 6D-2 0.00000 -0.07671 0.03778 0.00000 0.00000 85 7 H 1S -0.06807 0.00000 0.00000 0.51091 0.00000 86 2S -0.86051 0.00000 0.00000 0.65364 0.00000 87 3PX 0.00000 0.10378 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 89 3PZ -0.09486 0.00000 0.00000 -0.08392 0.00000 90 8 H 1S 0.07347 0.00000 0.00000 -0.23117 0.00000 91 2S 0.25898 0.00000 0.00000 -0.09176 0.00000 92 3PX 0.00000 0.17427 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.02266 94 3PZ 0.01288 0.00000 0.00000 -0.10910 0.00000 95 9 H 1S -0.12984 0.00000 0.00000 -0.16346 -0.24647 96 2S -0.56080 0.00000 0.00000 -0.01787 -0.20368 97 3PX 0.00000 0.14369 -0.03213 0.00000 0.00000 98 3PY 0.02972 0.00000 0.00000 -0.00095 0.08847 99 3PZ -0.00163 0.00000 0.00000 -0.04377 0.05987 100 10 H 1S -0.12984 0.00000 0.00000 -0.16346 0.24647 101 2S -0.56080 0.00000 0.00000 -0.01787 0.20368 102 3PX 0.00000 0.14369 0.03213 0.00000 0.00000 103 3PY -0.02972 0.00000 0.00000 0.00095 0.08847 104 3PZ -0.00163 0.00000 0.00000 -0.04377 -0.05987 56 57 58 59 60 (A2)--V (B1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.18869 1.18877 1.23059 1.25217 1.29692 1 1 C 1S 0.00000 0.00000 0.00000 -0.01029 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05529 0.00000 3 3S 0.00000 0.00000 0.00000 0.70956 0.00000 4 4PX 0.00000 0.07795 0.00000 0.00000 -0.12464 5 4PY 0.00000 0.00000 -0.34470 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.01147 0.00000 7 5PX 0.00000 -0.73963 0.00000 0.00000 0.56187 8 5PY 0.00000 0.00000 1.92683 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.01403 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.06392 0.00000 11 6D+1 0.00000 -0.04014 0.00000 0.00000 0.65782 12 6D-1 0.00000 0.00000 0.20512 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.02702 0.00000 14 6D-2 0.29128 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 -0.03946 0.00000 16 2S 0.00000 0.00000 0.00000 -1.29138 0.00000 17 3S 0.00000 0.00000 0.00000 5.57037 0.00000 18 4PX 0.00000 -0.08033 0.00000 0.00000 0.09902 19 4PY 0.00000 0.00000 0.15166 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.03531 0.00000 21 5PX 0.00000 0.38317 0.00000 0.00000 -0.23086 22 5PY 0.00000 0.00000 -1.65975 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.36027 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.14389 0.00000 25 6D+1 0.00000 0.03520 0.00000 0.00000 0.26762 26 6D-1 0.00000 0.00000 -0.15606 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 -0.10134 0.00000 28 6D-2 0.42085 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 -0.00293 0.01839 0.00000 30 2S 0.00000 0.00000 0.19861 0.78800 0.00000 31 3S 0.00000 0.00000 -0.44530 -3.20748 0.00000 32 4PX -0.10698 0.07926 0.00000 0.00000 0.10020 33 4PY 0.00000 0.00000 -0.24604 -0.12883 0.00000 34 4PZ 0.00000 0.00000 -0.03995 0.07289 0.00000 35 5PX 0.00695 -0.51046 0.00000 0.00000 0.02230 36 5PY 0.00000 0.00000 1.84155 0.48337 0.00000 37 5PZ 0.00000 0.00000 2.52719 -0.92712 0.00000 38 6D 0 0.00000 0.00000 -0.10603 -0.02603 0.00000 39 6D+1 0.31213 0.05981 0.00000 0.00000 0.05223 40 6D-1 0.00000 0.00000 -0.10043 0.15829 0.00000 41 6D+2 0.00000 0.00000 0.02319 0.02536 0.00000 42 6D-2 -0.27320 0.01765 0.00000 0.00000 0.06427 43 4 C 1S 0.00000 0.00000 0.00293 0.01839 0.00000 44 2S 0.00000 0.00000 -0.19861 0.78800 0.00000 45 3S 0.00000 0.00000 0.44530 -3.20748 0.00000 46 4PX 0.10698 0.07926 0.00000 0.00000 0.10020 47 4PY 0.00000 0.00000 -0.24604 0.12883 0.00000 48 4PZ 0.00000 0.00000 0.03995 0.07289 0.00000 49 5PX -0.00695 -0.51046 0.00000 0.00000 0.02230 50 5PY 0.00000 0.00000 1.84155 -0.48337 0.00000 51 5PZ 0.00000 0.00000 -2.52719 -0.92712 0.00000 52 6D 0 0.00000 0.00000 0.10603 -0.02603 0.00000 53 6D+1 -0.31213 0.05981 0.00000 0.00000 0.05223 54 6D-1 0.00000 0.00000 -0.10043 -0.15829 0.00000 55 6D+2 0.00000 0.00000 -0.02319 0.02536 0.00000 56 6D-2 -0.27320 -0.01765 0.00000 0.00000 -0.06427 57 5 N 1S 0.00000 0.00000 -0.02382 0.00146 0.00000 58 2S 0.00000 0.00000 0.13405 0.04422 0.00000 59 3S 0.00000 0.00000 0.58522 -0.06034 0.00000 60 4PX -0.03772 -0.71390 0.00000 0.00000 0.02062 61 4PY 0.00000 0.00000 -0.21566 0.10579 0.00000 62 4PZ 0.00000 0.00000 -0.26232 -0.20405 0.00000 63 5PX 0.08893 1.19537 0.00000 0.00000 -0.32776 64 5PY 0.00000 0.00000 0.18850 0.04792 0.00000 65 5PZ 0.00000 0.00000 1.42977 0.59960 0.00000 66 6D 0 0.00000 0.00000 0.05064 0.04542 0.00000 67 6D+1 -0.09428 -0.00937 0.00000 0.00000 0.03930 68 6D-1 0.00000 0.00000 -0.02087 -0.02832 0.00000 69 6D+2 0.00000 0.00000 0.00040 -0.01480 0.00000 70 6D-2 -0.05932 0.03591 0.00000 0.00000 -0.10140 71 6 N 1S 0.00000 0.00000 0.02382 0.00146 0.00000 72 2S 0.00000 0.00000 -0.13405 0.04422 0.00000 73 3S 0.00000 0.00000 -0.58522 -0.06034 0.00000 74 4PX 0.03772 -0.71390 0.00000 0.00000 0.02062 75 4PY 0.00000 0.00000 -0.21566 -0.10579 0.00000 76 4PZ 0.00000 0.00000 0.26232 -0.20405 0.00000 77 5PX -0.08893 1.19537 0.00000 0.00000 -0.32776 78 5PY 0.00000 0.00000 0.18850 -0.04792 0.00000 79 5PZ 0.00000 0.00000 -1.42977 0.59960 0.00000 80 6D 0 0.00000 0.00000 -0.05064 0.04542 0.00000 81 6D+1 0.09428 -0.00937 0.00000 0.00000 0.03930 82 6D-1 0.00000 0.00000 -0.02087 0.02832 0.00000 83 6D+2 0.00000 0.00000 -0.00040 -0.01480 0.00000 84 6D-2 -0.05932 -0.03591 0.00000 0.00000 0.10140 85 7 H 1S 0.00000 0.00000 0.00000 -0.06485 0.00000 86 2S 0.00000 0.00000 0.00000 0.00790 0.00000 87 3PX 0.00000 -0.11458 0.00000 0.00000 -0.36509 88 3PY 0.00000 0.00000 -0.04961 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00645 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 -0.71267 0.00000 91 2S 0.00000 0.00000 0.00000 -0.74653 0.00000 92 3PX 0.00000 0.08434 0.00000 0.00000 0.15993 93 3PY 0.00000 0.00000 -0.07733 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.05617 0.00000 95 9 H 1S 0.00000 0.00000 -0.75765 0.37252 0.00000 96 2S 0.00000 0.00000 -0.94162 0.40483 0.00000 97 3PX -0.10228 -0.06111 0.00000 0.00000 0.11086 98 3PY 0.00000 0.00000 -0.03001 0.01347 0.00000 99 3PZ 0.00000 0.00000 -0.06964 -0.06801 0.00000 100 10 H 1S 0.00000 0.00000 0.75765 0.37252 0.00000 101 2S 0.00000 0.00000 0.94162 0.40483 0.00000 102 3PX 0.10228 -0.06111 0.00000 0.00000 0.11086 103 3PY 0.00000 0.00000 -0.03001 -0.01347 0.00000 104 3PZ 0.00000 0.00000 0.06964 -0.06801 0.00000 61 62 63 64 65 (A2)--V (A1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 1.30073 1.30440 1.36956 1.41331 1.51473 1 1 C 1S 0.00000 0.00967 0.00000 0.00000 0.00000 2 2S 0.00000 0.17092 0.00000 0.00000 0.00000 3 3S 0.00000 -4.02369 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.07954 0.00000 5 4PY 0.00000 0.00000 0.41846 0.00000 0.00000 6 4PZ 0.00000 -0.12188 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.12031 0.00000 8 5PY 0.00000 0.00000 2.63933 0.00000 0.00000 9 5PZ 0.00000 -0.14488 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.09177 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01099 0.00000 12 6D-1 0.00000 0.00000 0.31129 0.00000 0.00000 13 6D+2 0.00000 0.25446 0.00000 0.00000 0.00000 14 6D-2 0.30941 0.00000 0.00000 0.00000 0.73936 15 2 C 1S 0.00000 0.03855 0.00000 0.00000 0.00000 16 2S 0.00000 0.82536 0.00000 0.00000 0.00000 17 3S 0.00000 -3.88844 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.18364 0.00000 19 4PY 0.00000 0.00000 0.07721 0.00000 0.00000 20 4PZ 0.00000 -0.23995 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.43599 0.00000 22 5PY 0.00000 0.00000 -1.65098 0.00000 0.00000 23 5PZ 0.00000 4.76792 0.00000 0.00000 0.00000 24 6D 0 0.00000 -0.12329 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.27178 0.00000 26 6D-1 0.00000 0.00000 0.01427 0.00000 0.00000 27 6D+2 0.00000 -0.03680 0.00000 0.00000 0.00000 28 6D-2 -0.03574 0.00000 0.00000 0.00000 -0.39819 29 3 C 1S 0.00000 -0.02249 -0.01857 0.00000 0.00000 30 2S 0.00000 -0.16279 -0.41526 0.00000 0.00000 31 3S 0.00000 4.46209 -0.45505 0.00000 0.00000 32 4PX 0.12447 0.00000 0.00000 0.00484 0.07610 33 4PY 0.00000 -0.05712 0.11919 0.00000 0.00000 34 4PZ 0.00000 -0.05441 0.07962 0.00000 0.00000 35 5PX -0.31922 0.00000 0.00000 -0.35867 0.26396 36 5PY 0.00000 -1.43411 -1.87752 0.00000 0.00000 37 5PZ 0.00000 -1.79318 1.78522 0.00000 0.00000 38 6D 0 0.00000 0.04431 -0.36800 0.00000 0.00000 39 6D+1 0.30481 0.00000 0.00000 0.49871 -0.25006 40 6D-1 0.00000 -0.12505 -0.02997 0.00000 0.00000 41 6D+2 0.00000 -0.17863 -0.03513 0.00000 0.00000 42 6D-2 0.33824 0.00000 0.00000 0.01130 -0.13034 43 4 C 1S 0.00000 -0.02249 0.01857 0.00000 0.00000 44 2S 0.00000 -0.16279 0.41526 0.00000 0.00000 45 3S 0.00000 4.46209 0.45505 0.00000 0.00000 46 4PX -0.12447 0.00000 0.00000 0.00484 -0.07610 47 4PY 0.00000 0.05712 0.11919 0.00000 0.00000 48 4PZ 0.00000 -0.05441 -0.07962 0.00000 0.00000 49 5PX 0.31922 0.00000 0.00000 -0.35867 -0.26396 50 5PY 0.00000 1.43411 -1.87752 0.00000 0.00000 51 5PZ 0.00000 -1.79318 -1.78522 0.00000 0.00000 52 6D 0 0.00000 0.04431 0.36800 0.00000 0.00000 53 6D+1 -0.30481 0.00000 0.00000 0.49871 0.25006 54 6D-1 0.00000 0.12505 -0.02997 0.00000 0.00000 55 6D+2 0.00000 -0.17863 0.03513 0.00000 0.00000 56 6D-2 0.33824 0.00000 0.00000 -0.01130 -0.13034 57 5 N 1S 0.00000 0.00850 0.00875 0.00000 0.00000 58 2S 0.00000 -0.16542 -0.23967 0.00000 0.00000 59 3S 0.00000 -0.52323 0.14237 0.00000 0.00000 60 4PX -0.00177 0.00000 0.00000 0.04157 -0.19815 61 4PY 0.00000 0.32576 -0.05380 0.00000 0.00000 62 4PZ 0.00000 0.03053 -0.33266 0.00000 0.00000 63 5PX 0.10499 0.00000 0.00000 0.35212 -0.30729 64 5PY 0.00000 -1.34228 1.38786 0.00000 0.00000 65 5PZ 0.00000 -1.64134 2.38601 0.00000 0.00000 66 6D 0 0.00000 -0.03117 -0.05090 0.00000 0.00000 67 6D+1 -0.11358 0.00000 0.00000 -0.16062 -0.01383 68 6D-1 0.00000 0.03091 0.03254 0.00000 0.00000 69 6D+2 0.00000 0.02360 -0.00044 0.00000 0.00000 70 6D-2 0.01309 0.00000 0.00000 0.01724 -0.22285 71 6 N 1S 0.00000 0.00850 -0.00875 0.00000 0.00000 72 2S 0.00000 -0.16542 0.23967 0.00000 0.00000 73 3S 0.00000 -0.52323 -0.14237 0.00000 0.00000 74 4PX 0.00177 0.00000 0.00000 0.04157 0.19815 75 4PY 0.00000 -0.32576 -0.05380 0.00000 0.00000 76 4PZ 0.00000 0.03053 0.33266 0.00000 0.00000 77 5PX -0.10499 0.00000 0.00000 0.35212 0.30729 78 5PY 0.00000 1.34228 1.38786 0.00000 0.00000 79 5PZ 0.00000 -1.64134 -2.38601 0.00000 0.00000 80 6D 0 0.00000 -0.03117 0.05090 0.00000 0.00000 81 6D+1 0.11358 0.00000 0.00000 -0.16062 0.01383 82 6D-1 0.00000 -0.03091 0.03254 0.00000 0.00000 83 6D+2 0.00000 0.02360 0.00044 0.00000 0.00000 84 6D-2 0.01309 0.00000 0.00000 -0.01724 -0.22285 85 7 H 1S 0.00000 0.42058 0.00000 0.00000 0.00000 86 2S 0.00000 0.35885 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 -0.16548 0.00000 88 3PY 0.00000 0.00000 -0.10590 0.00000 0.00000 89 3PZ 0.00000 0.03196 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.85490 0.00000 0.00000 0.00000 91 2S 0.00000 -1.26553 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.35310 0.00000 93 3PY 0.00000 0.00000 -0.00159 0.00000 0.00000 94 3PZ 0.00000 -0.13476 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.07814 0.33545 0.00000 0.00000 96 2S 0.00000 0.33558 0.41306 0.00000 0.00000 97 3PX 0.31019 0.00000 0.00000 0.15829 -0.02182 98 3PY 0.00000 0.08109 0.04416 0.00000 0.00000 99 3PZ 0.00000 0.01450 0.00602 0.00000 0.00000 100 10 H 1S 0.00000 0.07814 -0.33545 0.00000 0.00000 101 2S 0.00000 0.33558 -0.41306 0.00000 0.00000 102 3PX -0.31019 0.00000 0.00000 0.15829 0.02182 103 3PY 0.00000 -0.08109 0.04416 0.00000 0.00000 104 3PZ 0.00000 0.01450 -0.00602 0.00000 0.00000 66 67 68 69 70 (A1)--V (A1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.52254 1.56029 1.68204 1.72268 1.76127 1 1 C 1S -0.03333 -0.03395 0.02211 0.00000 0.00000 2 2S -0.52033 -0.63249 -0.01974 0.00000 0.00000 3 3S -0.16606 0.07226 -2.44596 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.02079 5 4PY 0.00000 0.00000 0.00000 -0.18379 0.00000 6 4PZ -0.21238 -0.23281 -0.22150 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.07251 8 5PY 0.00000 0.00000 0.00000 -0.82219 0.00000 9 5PZ -0.74225 2.89166 -0.87757 0.00000 0.00000 10 6D 0 0.41151 0.00522 0.03887 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.07595 12 6D-1 0.00000 0.00000 0.00000 -0.31765 0.00000 13 6D+2 0.02305 0.25635 0.63475 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.06326 -0.05518 -0.01581 0.00000 0.00000 16 2S -0.54459 -0.48758 0.05707 0.00000 0.00000 17 3S 4.24057 6.25461 2.51207 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.24827 19 4PY 0.00000 0.00000 0.00000 0.29868 0.00000 20 4PZ 0.07008 -0.09552 -0.07985 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.89996 22 5PY 0.00000 0.00000 0.00000 0.25826 0.00000 23 5PZ -2.12751 -4.19298 -1.45931 0.00000 0.00000 24 6D 0 0.39352 0.02032 0.08410 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.41904 26 6D-1 0.00000 0.00000 0.00000 -0.07623 0.00000 27 6D+2 -0.22140 0.01888 0.22311 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00758 0.05240 0.02543 0.02075 0.00000 30 2S -0.15968 0.63894 0.31555 0.18507 0.00000 31 3S -1.58927 -3.40595 -2.76452 -1.51031 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 -0.09932 33 4PY 0.15904 0.03568 -0.03879 -0.02205 0.00000 34 4PZ 0.05346 -0.35017 0.19033 -0.02286 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.60838 36 5PY 2.01024 3.33489 1.14848 1.17293 0.00000 37 5PZ 0.31509 0.64878 0.85278 0.51612 0.00000 38 6D 0 0.07027 0.21401 -0.40533 -0.02363 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771 40 6D-1 0.26518 -0.05730 0.17796 -0.03389 0.00000 41 6D+2 -0.27441 0.19211 0.16880 0.03845 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.38010 43 4 C 1S -0.00758 0.05240 0.02543 -0.02075 0.00000 44 2S -0.15968 0.63894 0.31555 -0.18507 0.00000 45 3S -1.58927 -3.40595 -2.76452 1.51031 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 -0.09932 47 4PY -0.15904 -0.03568 0.03879 -0.02205 0.00000 48 4PZ 0.05346 -0.35017 0.19033 0.02286 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.60838 50 5PY -2.01024 -3.33489 -1.14848 1.17293 0.00000 51 5PZ 0.31509 0.64878 0.85278 -0.51612 0.00000 52 6D 0 0.07027 0.21401 -0.40533 0.02363 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771 54 6D-1 -0.26518 0.05730 -0.17796 -0.03389 0.00000 55 6D+2 -0.27441 0.19211 0.16880 -0.03845 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.38010 57 5 N 1S -0.02561 0.00406 -0.05644 -0.01987 0.00000 58 2S -0.16531 0.18090 -0.72957 -1.07256 0.00000 59 3S 1.07585 -0.20095 3.65163 2.67019 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451 61 4PY 0.14755 0.10448 -0.16791 -0.05314 0.00000 62 4PZ -0.04527 0.12154 0.04851 0.00142 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.12985 64 5PY -0.83694 -0.47148 -0.85172 -0.68049 0.00000 65 5PZ 0.14892 -0.89168 0.58016 0.22405 0.00000 66 6D 0 0.03413 0.06775 -0.08367 -0.02501 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816 68 6D-1 -0.06510 -0.04619 -0.04991 0.06109 0.00000 69 6D+2 -0.09656 0.02514 0.08805 0.18491 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.04470 71 6 N 1S -0.02561 0.00406 -0.05644 0.01987 0.00000 72 2S -0.16531 0.18090 -0.72957 1.07256 0.00000 73 3S 1.07585 -0.20095 3.65163 -2.67019 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451 75 4PY -0.14755 -0.10448 0.16791 -0.05314 0.00000 76 4PZ -0.04527 0.12154 0.04851 -0.00142 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.12985 78 5PY 0.83694 0.47148 0.85172 -0.68049 0.00000 79 5PZ 0.14892 -0.89168 0.58016 -0.22405 0.00000 80 6D 0 0.03413 0.06775 -0.08367 0.02501 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816 82 6D-1 0.06510 0.04619 0.04991 0.06109 0.00000 83 6D+2 -0.09656 0.02514 0.08805 -0.18491 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.04470 85 7 H 1S -0.61813 0.82846 0.04131 0.00000 0.00000 86 2S -0.17544 1.05303 0.01529 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 -0.04641 88 3PY 0.00000 0.00000 0.00000 -0.37803 0.00000 89 3PZ 0.04646 -0.12050 0.03532 0.00000 0.00000 90 8 H 1S -0.27655 0.51574 -0.04072 0.00000 0.00000 91 2S 0.51290 1.03909 0.34639 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 -0.39889 93 3PY 0.00000 0.00000 0.00000 -0.08894 0.00000 94 3PZ -0.00690 0.22887 -0.03787 0.00000 0.00000 95 9 H 1S -0.74919 -0.34914 -0.13568 -0.08691 0.00000 96 2S -0.48413 -0.91363 -0.16831 -0.37599 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.38544 98 3PY -0.08213 -0.05514 -0.07820 -0.20243 0.00000 99 3PZ -0.11387 -0.09594 -0.00070 0.28656 0.00000 100 10 H 1S -0.74919 -0.34914 -0.13568 0.08691 0.00000 101 2S -0.48413 -0.91363 -0.16831 0.37599 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.38544 103 3PY 0.08213 0.05514 0.07820 -0.20243 0.00000 104 3PZ -0.11387 -0.09594 -0.00070 -0.28656 0.00000 71 72 73 74 75 (B2)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.76428 1.81504 1.81623 1.90165 1.90472 1 1 C 1S 0.00000 0.00000 -0.00266 0.00000 0.00000 2 2S 0.00000 0.00000 0.20159 0.00000 0.00000 3 3S 0.00000 0.00000 -0.68626 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.10019 0.00000 5 4PY 0.00803 -0.35624 0.00000 0.00000 0.04627 6 4PZ 0.00000 0.00000 0.09470 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.31196 0.00000 8 5PY -0.06019 -1.88326 0.00000 0.00000 0.11233 9 5PZ 0.00000 0.00000 -0.13865 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.22053 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.12922 0.00000 12 6D-1 0.14279 -0.50757 0.00000 0.00000 0.07657 13 6D+2 0.00000 0.00000 -0.04293 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.02677 0.00000 0.00000 16 2S 0.00000 0.00000 0.26216 0.00000 0.00000 17 3S 0.00000 0.00000 2.59416 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.21884 0.00000 19 4PY -0.31040 0.12417 0.00000 0.00000 0.11244 20 4PZ 0.00000 0.00000 -0.17996 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.06504 0.00000 22 5PY 0.88303 0.20449 0.00000 0.00000 2.92636 23 5PZ 0.00000 0.00000 0.07044 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.16032 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.36132 0.00000 26 6D-1 -0.32285 -0.26909 0.00000 0.00000 -0.25031 27 6D+2 0.00000 0.00000 0.08380 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.01326 0.01757 0.00623 0.00000 -0.01474 30 2S -0.08006 -0.23726 0.10471 0.00000 -0.42166 31 3S -0.37156 -0.74500 -0.21736 0.00000 -0.63610 32 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000 33 4PY 0.07201 0.16919 0.03177 0.00000 0.24008 34 4PZ 0.00526 0.06569 -0.10040 0.00000 -0.28081 35 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000 36 5PY 0.02934 -0.08497 0.91718 0.00000 0.10933 37 5PZ 0.13292 0.72558 -1.45940 0.00000 -2.06368 38 6D 0 -0.15641 -0.29477 0.26232 0.00000 0.29433 39 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000 40 6D-1 -0.24547 -0.02034 0.24923 0.00000 0.13808 41 6D+2 -0.03642 -0.01642 0.03968 0.00000 -0.26697 42 6D-2 0.00000 0.00000 0.00000 -0.33887 0.00000 43 4 C 1S -0.01326 -0.01757 0.00623 0.00000 0.01474 44 2S 0.08006 0.23726 0.10471 0.00000 0.42166 45 3S 0.37156 0.74500 -0.21736 0.00000 0.63610 46 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000 47 4PY 0.07201 0.16919 -0.03177 0.00000 0.24008 48 4PZ -0.00526 -0.06569 -0.10040 0.00000 0.28081 49 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000 50 5PY 0.02934 -0.08497 -0.91718 0.00000 0.10933 51 5PZ -0.13292 -0.72558 -1.45940 0.00000 2.06368 52 6D 0 0.15641 0.29477 0.26232 0.00000 -0.29433 53 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000 54 6D-1 -0.24547 -0.02034 -0.24923 0.00000 0.13808 55 6D+2 0.03642 0.01642 0.03968 0.00000 0.26697 56 6D-2 0.00000 0.00000 0.00000 0.33887 0.00000 57 5 N 1S -0.00522 -0.05102 0.02171 0.00000 0.02655 58 2S -0.09314 -0.39565 -0.01281 0.00000 0.26902 59 3S 0.34920 2.75807 -0.92550 0.00000 -1.88495 60 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000 61 4PY 0.11865 -0.32979 0.14242 0.00000 0.15557 62 4PZ 0.40309 0.15348 -0.12021 0.00000 -0.21209 63 5PX 0.00000 0.00000 0.00000 0.26433 0.00000 64 5PY -0.27308 -0.24927 -0.38826 0.00000 -0.15797 65 5PZ -0.47106 -0.04563 -0.39187 0.00000 -0.44509 66 6D 0 0.00589 -0.02397 0.01690 0.00000 0.01497 67 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000 68 6D-1 0.05926 -0.04720 0.05863 0.00000 -0.00469 69 6D+2 0.04765 0.03015 0.05305 0.00000 -0.06730 70 6D-2 0.00000 0.00000 0.00000 -0.11098 0.00000 71 6 N 1S 0.00522 0.05102 0.02171 0.00000 -0.02655 72 2S 0.09314 0.39565 -0.01281 0.00000 -0.26902 73 3S -0.34920 -2.75807 -0.92550 0.00000 1.88495 74 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000 75 4PY 0.11865 -0.32979 -0.14242 0.00000 0.15557 76 4PZ -0.40309 -0.15348 -0.12021 0.00000 0.21209 77 5PX 0.00000 0.00000 0.00000 0.26433 0.00000 78 5PY -0.27308 -0.24927 0.38826 0.00000 -0.15797 79 5PZ 0.47106 0.04563 -0.39187 0.00000 0.44509 80 6D 0 -0.00589 0.02397 0.01690 0.00000 -0.01497 81 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000 82 6D-1 0.05926 -0.04720 -0.05863 0.00000 -0.00469 83 6D+2 -0.04765 -0.03015 0.05305 0.00000 0.06730 84 6D-2 0.00000 0.00000 0.00000 0.11098 0.00000 85 7 H 1S 0.00000 0.00000 0.21134 0.00000 0.00000 86 2S 0.00000 0.00000 -0.07635 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.42315 0.00000 88 3PY -0.51566 0.64560 0.00000 0.00000 -0.00115 89 3PZ 0.00000 0.00000 -0.11351 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 -0.40678 0.00000 0.00000 91 2S 0.00000 0.00000 0.04150 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.66971 0.00000 93 3PY -0.25422 -0.25239 0.00000 0.00000 -0.79746 94 3PZ 0.00000 0.00000 -0.00785 0.00000 0.00000 95 9 H 1S 0.10481 -0.00940 -0.08244 0.00000 0.09182 96 2S -0.10473 -0.01385 -0.02152 0.00000 0.24381 97 3PX 0.00000 0.00000 0.00000 0.54799 0.00000 98 3PY 0.16938 0.02304 -0.35065 0.00000 -0.20778 99 3PZ -0.29345 -0.18693 0.51483 0.00000 0.12275 100 10 H 1S -0.10481 0.00940 -0.08244 0.00000 -0.09182 101 2S 0.10473 0.01385 -0.02152 0.00000 -0.24381 102 3PX 0.00000 0.00000 0.00000 0.54799 0.00000 103 3PY 0.16938 0.02304 0.35065 0.00000 -0.20778 104 3PZ 0.29345 0.18693 0.51483 0.00000 -0.12275 76 77 78 79 80 (A1)--V (B2)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 1.93010 1.93550 1.98890 1.98964 2.04510 1 1 C 1S -0.03591 0.00000 0.00000 0.00000 0.00851 2 2S -0.49026 0.00000 0.00000 0.00000 -0.08811 3 3S 1.53204 0.00000 0.00000 0.00000 -2.05704 4 4PX 0.00000 0.00000 -0.19975 0.00000 0.00000 5 4PY 0.00000 -0.09807 0.00000 0.00000 0.00000 6 4PZ 0.01107 0.00000 0.00000 0.00000 -0.14825 7 5PX 0.00000 0.00000 -0.41211 0.00000 0.00000 8 5PY 0.00000 0.11681 0.00000 0.00000 0.00000 9 5PZ 0.03760 0.00000 0.00000 0.00000 -1.39785 10 6D 0 0.58960 0.00000 0.00000 0.00000 0.02540 11 6D+1 0.00000 0.00000 0.58528 0.00000 0.00000 12 6D-1 0.00000 -0.12554 0.00000 0.00000 0.00000 13 6D+2 -0.15520 0.00000 0.00000 0.00000 0.11499 14 6D-2 0.00000 0.00000 0.00000 -0.18009 0.00000 15 2 C 1S 0.01379 0.00000 0.00000 0.00000 -0.08712 16 2S 0.70716 0.00000 0.00000 0.00000 -0.91383 17 3S 0.16901 0.00000 0.00000 0.00000 4.46660 18 4PX 0.00000 0.00000 0.04919 0.00000 0.00000 19 4PY 0.00000 -0.17069 0.00000 0.00000 0.00000 20 4PZ -0.20841 0.00000 0.00000 0.00000 0.22631 21 5PX 0.00000 0.00000 0.19464 0.00000 0.00000 22 5PY 0.00000 2.28961 0.00000 0.00000 0.00000 23 5PZ -0.01313 0.00000 0.00000 0.00000 -3.30982 24 6D 0 -0.43055 0.00000 0.00000 0.00000 -0.05993 25 6D+1 0.00000 0.00000 0.34465 0.00000 0.00000 26 6D-1 0.00000 -0.20902 0.00000 0.00000 0.00000 27 6D+2 0.05663 0.00000 0.00000 0.00000 -0.47679 28 6D-2 0.00000 0.00000 0.00000 0.26945 0.00000 29 3 C 1S 0.01288 0.02292 0.00000 0.00000 -0.01375 30 2S 0.16837 0.27492 0.00000 0.00000 -0.18616 31 3S -0.60856 -1.66641 0.00000 0.00000 -3.14235 32 4PX 0.00000 0.00000 0.03202 -0.20103 0.00000 33 4PY 0.05733 0.08866 0.00000 0.00000 0.27975 34 4PZ -0.13192 -0.01408 0.00000 0.00000 -0.07422 35 5PX 0.00000 0.00000 -0.15783 -0.29386 0.00000 36 5PY 0.38074 -0.11070 0.00000 0.00000 1.36973 37 5PZ 0.08797 -1.44029 0.00000 0.00000 0.67448 38 6D 0 -0.01146 0.13708 0.00000 0.00000 0.19683 39 6D+1 0.00000 0.00000 0.17778 -0.21051 0.00000 40 6D-1 0.05288 -0.26486 0.00000 0.00000 -0.15146 41 6D+2 0.19480 0.33676 0.00000 0.00000 -0.10914 42 6D-2 0.00000 0.00000 0.04004 -0.36510 0.00000 43 4 C 1S 0.01288 -0.02292 0.00000 0.00000 -0.01375 44 2S 0.16837 -0.27492 0.00000 0.00000 -0.18616 45 3S -0.60856 1.66641 0.00000 0.00000 -3.14235 46 4PX 0.00000 0.00000 0.03202 0.20103 0.00000 47 4PY -0.05733 0.08866 0.00000 0.00000 -0.27975 48 4PZ -0.13192 0.01408 0.00000 0.00000 -0.07422 49 5PX 0.00000 0.00000 -0.15783 0.29386 0.00000 50 5PY -0.38074 -0.11070 0.00000 0.00000 -1.36973 51 5PZ 0.08797 1.44029 0.00000 0.00000 0.67448 52 6D 0 -0.01146 -0.13708 0.00000 0.00000 0.19683 53 6D+1 0.00000 0.00000 0.17778 0.21051 0.00000 54 6D-1 -0.05288 -0.26486 0.00000 0.00000 0.15146 55 6D+2 0.19480 -0.33676 0.00000 0.00000 -0.10914 56 6D-2 0.00000 0.00000 -0.04004 -0.36510 0.00000 57 5 N 1S 0.00451 0.00844 0.00000 0.00000 -0.04054 58 2S -0.01112 0.43028 0.00000 0.00000 -1.16519 59 3S -0.19149 -1.16190 0.00000 0.00000 3.41992 60 4PX 0.00000 0.00000 -0.12510 -0.09086 0.00000 61 4PY 0.04246 -0.32024 0.00000 0.00000 -0.05638 62 4PZ -0.28861 -0.13384 0.00000 0.00000 -0.21854 63 5PX 0.00000 0.00000 0.33715 0.22787 0.00000 64 5PY 0.10169 0.39565 0.00000 0.00000 -0.88587 65 5PZ 0.52545 -0.06762 0.00000 0.00000 0.66988 66 6D 0 0.02298 0.09709 0.00000 0.00000 -0.05350 67 6D+1 0.00000 0.00000 0.11877 0.17165 0.00000 68 6D-1 -0.16571 0.21671 0.00000 0.00000 0.12776 69 6D+2 -0.07398 0.11776 0.00000 0.00000 0.14850 70 6D-2 0.00000 0.00000 -0.15717 -0.17630 0.00000 71 6 N 1S 0.00451 -0.00844 0.00000 0.00000 -0.04054 72 2S -0.01112 -0.43028 0.00000 0.00000 -1.16519 73 3S -0.19149 1.16190 0.00000 0.00000 3.41992 74 4PX 0.00000 0.00000 -0.12510 0.09086 0.00000 75 4PY -0.04246 -0.32024 0.00000 0.00000 0.05638 76 4PZ -0.28861 0.13384 0.00000 0.00000 -0.21854 77 5PX 0.00000 0.00000 0.33715 -0.22787 0.00000 78 5PY -0.10169 0.39565 0.00000 0.00000 0.88587 79 5PZ 0.52545 0.06762 0.00000 0.00000 0.66988 80 6D 0 0.02298 -0.09709 0.00000 0.00000 -0.05350 81 6D+1 0.00000 0.00000 0.11877 -0.17165 0.00000 82 6D-1 0.16571 0.21671 0.00000 0.00000 -0.12776 83 6D+2 -0.07398 -0.11776 0.00000 0.00000 0.14850 84 6D-2 0.00000 0.00000 0.15717 -0.17630 0.00000 85 7 H 1S -0.59475 0.00000 0.00000 0.00000 -0.11168 86 2S 0.09617 0.00000 0.00000 0.00000 -0.31802 87 3PX 0.00000 0.00000 0.95385 0.00000 0.00000 88 3PY 0.00000 0.06841 0.00000 0.00000 0.00000 89 3PZ 0.30846 0.00000 0.00000 0.00000 -0.03142 90 8 H 1S 0.27170 0.00000 0.00000 0.00000 0.32159 91 2S -0.12744 0.00000 0.00000 0.00000 0.77969 92 3PX 0.00000 0.00000 -0.48694 0.00000 0.00000 93 3PY 0.00000 -0.23515 0.00000 0.00000 0.00000 94 3PZ 0.24752 0.00000 0.00000 0.00000 0.25920 95 9 H 1S 0.01982 0.66164 0.00000 0.00000 0.00464 96 2S -0.12359 0.12472 0.00000 0.00000 -0.34002 97 3PX 0.00000 0.00000 -0.08502 0.72840 0.00000 98 3PY 0.00276 0.14023 0.00000 0.00000 0.07416 99 3PZ 0.19913 0.26093 0.00000 0.00000 0.14382 100 10 H 1S 0.01982 -0.66164 0.00000 0.00000 0.00464 101 2S -0.12359 -0.12472 0.00000 0.00000 -0.34002 102 3PX 0.00000 0.00000 -0.08502 -0.72840 0.00000 103 3PY -0.00276 0.14023 0.00000 0.00000 -0.07416 104 3PZ 0.19913 -0.26093 0.00000 0.00000 0.14382 81 82 83 84 85 (A2)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 2.10375 2.14145 2.14887 2.25120 2.26534 1 1 C 1S 0.00000 -0.07663 0.00000 0.00000 -0.05084 2 2S 0.00000 -0.76077 0.00000 0.00000 -0.48916 3 3S 0.00000 1.32879 0.00000 0.00000 1.41194 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.01578 -0.31168 0.00000 6 4PZ 0.00000 -0.05614 0.00000 0.00000 0.11201 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.02502 -0.54249 0.00000 9 5PZ 0.00000 1.43931 0.00000 0.00000 1.15859 10 6D 0 0.00000 0.18437 0.00000 0.00000 0.17528 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.12691 -0.30164 0.00000 13 6D+2 0.00000 -0.72222 0.00000 0.00000 -0.31383 14 6D-2 0.36964 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.04348 0.00000 0.00000 -0.08796 16 2S 0.00000 -0.27432 0.00000 0.00000 -0.62464 17 3S 0.00000 -0.15537 0.00000 0.00000 5.92720 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.71725 -0.73256 0.00000 20 4PZ 0.00000 0.29708 0.00000 0.00000 -0.64627 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 2.10397 -2.03499 0.00000 23 5PZ 0.00000 -0.26107 0.00000 0.00000 -2.64481 24 6D 0 0.00000 0.02458 0.00000 0.00000 0.47198 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.86178 0.08975 0.00000 27 6D+2 0.00000 0.77025 0.00000 0.00000 -0.54134 28 6D-2 1.05647 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.01786 0.05590 -0.06976 0.06358 30 2S 0.00000 0.48906 -0.05807 -0.70556 0.51212 31 3S 0.00000 -0.68682 -1.79671 3.30204 -3.76110 32 4PX -0.17844 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.40428 0.29741 -0.12127 0.45929 34 4PZ 0.00000 0.31330 -0.18621 0.10190 -0.01029 35 5PX -0.13387 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.70638 1.32989 -1.62143 2.07154 37 5PZ 0.00000 0.81142 -1.06266 0.10539 0.20205 38 6D 0 0.00000 -0.22056 -0.42104 -0.05387 -0.08980 39 6D+1 -0.36262 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.34707 0.23476 -0.37310 0.11494 41 6D+2 0.00000 -0.21082 0.34745 -0.65420 0.51935 42 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.01786 -0.05590 0.06976 0.06358 44 2S 0.00000 0.48906 0.05807 0.70556 0.51212 45 3S 0.00000 -0.68682 1.79671 -3.30204 -3.76110 46 4PX 0.17844 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.40428 0.29741 -0.12127 -0.45929 48 4PZ 0.00000 0.31330 0.18621 -0.10190 -0.01029 49 5PX 0.13387 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.70638 1.32989 -1.62143 -2.07154 51 5PZ 0.00000 0.81142 1.06266 -0.10539 0.20205 52 6D 0 0.00000 -0.22056 0.42104 0.05387 -0.08980 53 6D+1 0.36262 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.34707 0.23476 -0.37310 -0.11494 55 6D+2 0.00000 -0.21082 -0.34745 0.65420 0.51935 56 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00795 0.00422 -0.00417 -0.00056 58 2S 0.00000 -0.39839 0.55776 0.21903 0.00163 59 3S 0.00000 0.41282 -0.83123 -0.39796 0.12073 60 4PX -0.12623 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.21235 0.09015 -0.23538 0.08995 62 4PZ 0.00000 0.29196 0.34388 0.03382 0.14252 63 5PX -0.07349 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.08489 -0.24713 0.10206 0.07962 65 5PZ 0.00000 0.15000 -0.40497 -0.56048 0.26848 66 6D 0 0.00000 0.08893 0.06756 0.07945 0.04859 67 6D+1 0.18796 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.13474 -0.00920 0.24367 0.03651 69 6D+2 0.00000 0.08469 -0.02657 -0.06715 0.08842 70 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00795 -0.00422 0.00417 -0.00056 72 2S 0.00000 -0.39839 -0.55776 -0.21903 0.00163 73 3S 0.00000 0.41282 0.83123 0.39796 0.12073 74 4PX 0.12623 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.21235 0.09015 -0.23538 -0.08995 76 4PZ 0.00000 0.29196 -0.34388 -0.03382 0.14252 77 5PX 0.07349 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.08489 -0.24713 0.10206 -0.07962 79 5PZ 0.00000 0.15000 0.40497 0.56048 0.26848 80 6D 0 0.00000 0.08893 -0.06756 -0.07945 0.04859 81 6D+1 -0.18796 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.13474 -0.00920 0.24367 -0.03651 83 6D+2 0.00000 0.08469 0.02657 0.06715 0.08842 84 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.11432 0.00000 0.00000 0.07036 86 2S 0.00000 0.47586 0.00000 0.00000 0.40916 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.04089 -0.04411 0.00000 89 3PZ 0.00000 0.07264 0.00000 0.00000 0.18053 90 8 H 1S 0.00000 0.08510 0.00000 0.00000 -0.15435 91 2S 0.00000 0.06534 0.00000 0.00000 0.84586 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.28435 0.52359 0.00000 94 3PZ 0.00000 -0.03419 0.00000 0.00000 -0.48413 95 9 H 1S 0.00000 -0.13788 0.03926 -0.09132 0.00781 96 2S 0.00000 -0.32225 -0.20950 0.43304 -0.59075 97 3PX -0.16589 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.08138 -0.30414 -0.24675 0.29750 99 3PZ 0.00000 0.09652 0.28228 0.17728 0.18618 100 10 H 1S 0.00000 -0.13788 -0.03926 0.09132 0.00781 101 2S 0.00000 -0.32225 0.20950 -0.43304 -0.59075 102 3PX 0.16589 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.08138 -0.30414 -0.24675 -0.29750 104 3PZ 0.00000 0.09652 -0.28228 -0.17728 0.18618 86 87 88 89 90 (B1)--V (A1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 2.30938 2.40506 2.45804 2.47155 2.49624 1 1 C 1S 0.00000 0.07277 0.00000 0.00000 0.00000 2 2S 0.00000 -0.23641 0.00000 0.00000 0.00000 3 3S 0.00000 -2.39354 0.00000 0.00000 0.00000 4 4PX 0.00242 0.00000 0.00000 0.00000 0.23392 5 4PY 0.00000 0.00000 0.32364 0.00000 0.00000 6 4PZ 0.00000 0.16513 0.00000 0.00000 0.00000 7 5PX -0.13412 0.00000 0.00000 0.00000 0.17103 8 5PY 0.00000 0.00000 1.92393 0.00000 0.00000 9 5PZ 0.00000 -0.45830 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.12234 0.00000 0.00000 0.00000 11 6D+1 -0.50050 0.00000 0.00000 0.00000 0.28114 12 6D-1 0.00000 0.00000 -0.61040 0.00000 0.00000 13 6D+2 0.00000 0.86108 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.47851 0.00000 15 2 C 1S 0.00000 0.00646 0.00000 0.00000 0.00000 16 2S 0.00000 -0.77305 0.00000 0.00000 0.00000 17 3S 0.00000 -1.27430 0.00000 0.00000 0.00000 18 4PX -0.10138 0.00000 0.00000 0.00000 -0.14860 19 4PY 0.00000 0.00000 0.30734 0.00000 0.00000 20 4PZ 0.00000 0.24957 0.00000 0.00000 0.00000 21 5PX 0.03730 0.00000 0.00000 0.00000 -0.05671 22 5PY 0.00000 0.00000 -1.29389 0.00000 0.00000 23 5PZ 0.00000 1.17715 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.17135 0.00000 0.00000 0.00000 25 6D+1 0.87282 0.00000 0.00000 0.00000 0.09084 26 6D-1 0.00000 0.00000 0.22040 0.00000 0.00000 27 6D+2 0.00000 0.34901 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.16029 0.00000 29 3 C 1S 0.00000 -0.03818 0.01095 0.00000 0.00000 30 2S 0.00000 0.14977 -0.39294 0.00000 0.00000 31 3S 0.00000 2.39717 -0.43699 0.00000 0.00000 32 4PX 0.01378 0.00000 0.00000 0.01182 -0.08441 33 4PY 0.00000 -0.11531 -0.34761 0.00000 0.00000 34 4PZ 0.00000 0.03118 0.09121 0.00000 0.00000 35 5PX -0.08190 0.00000 0.00000 0.14570 -0.05603 36 5PY 0.00000 -0.55245 -0.96786 0.00000 0.00000 37 5PZ 0.00000 -1.06519 1.17074 0.00000 0.00000 38 6D 0 0.00000 0.09840 -0.12003 0.00000 0.00000 39 6D+1 -0.04328 0.00000 0.00000 -0.50707 0.35281 40 6D-1 0.00000 -0.54168 0.31882 0.00000 0.00000 41 6D+2 0.00000 -0.38194 0.20669 0.00000 0.00000 42 6D-2 -0.57482 0.00000 0.00000 -0.21905 -0.22318 43 4 C 1S 0.00000 -0.03818 -0.01095 0.00000 0.00000 44 2S 0.00000 0.14977 0.39294 0.00000 0.00000 45 3S 0.00000 2.39717 0.43699 0.00000 0.00000 46 4PX 0.01378 0.00000 0.00000 -0.01182 -0.08441 47 4PY 0.00000 0.11531 -0.34761 0.00000 0.00000 48 4PZ 0.00000 0.03118 -0.09121 0.00000 0.00000 49 5PX -0.08190 0.00000 0.00000 -0.14570 -0.05603 50 5PY 0.00000 0.55245 -0.96786 0.00000 0.00000 51 5PZ 0.00000 -1.06519 -1.17074 0.00000 0.00000 52 6D 0 0.00000 0.09840 0.12003 0.00000 0.00000 53 6D+1 -0.04328 0.00000 0.00000 0.50707 0.35281 54 6D-1 0.00000 0.54168 0.31882 0.00000 0.00000 55 6D+2 0.00000 -0.38194 -0.20669 0.00000 0.00000 56 6D-2 0.57482 0.00000 0.00000 -0.21905 0.22318 57 5 N 1S 0.00000 0.00712 0.00288 0.00000 0.00000 58 2S 0.00000 0.55848 0.51350 0.00000 0.00000 59 3S 0.00000 -0.90023 -0.56408 0.00000 0.00000 60 4PX -0.03971 0.00000 0.00000 -0.03958 0.05012 61 4PY 0.00000 -0.31155 -0.29302 0.00000 0.00000 62 4PZ 0.00000 -0.19248 -0.10223 0.00000 0.00000 63 5PX 0.20238 0.00000 0.00000 -0.39320 -0.02583 64 5PY 0.00000 -0.50832 1.17953 0.00000 0.00000 65 5PZ 0.00000 -1.16980 1.54850 0.00000 0.00000 66 6D 0 0.00000 -0.12090 0.18168 0.00000 0.00000 67 6D+1 0.10689 0.00000 0.00000 -0.38919 0.57292 68 6D-1 0.00000 0.14826 0.11016 0.00000 0.00000 69 6D+2 0.00000 -0.12885 0.18820 0.00000 0.00000 70 6D-2 -0.20837 0.00000 0.00000 0.58057 0.51653 71 6 N 1S 0.00000 0.00712 -0.00288 0.00000 0.00000 72 2S 0.00000 0.55848 -0.51350 0.00000 0.00000 73 3S 0.00000 -0.90023 0.56408 0.00000 0.00000 74 4PX -0.03971 0.00000 0.00000 0.03958 0.05012 75 4PY 0.00000 0.31155 -0.29302 0.00000 0.00000 76 4PZ 0.00000 -0.19248 0.10223 0.00000 0.00000 77 5PX 0.20238 0.00000 0.00000 0.39320 -0.02583 78 5PY 0.00000 0.50832 1.17953 0.00000 0.00000 79 5PZ 0.00000 -1.16980 -1.54850 0.00000 0.00000 80 6D 0 0.00000 -0.12090 -0.18168 0.00000 0.00000 81 6D+1 0.10689 0.00000 0.00000 0.38919 0.57292 82 6D-1 0.00000 -0.14826 0.11016 0.00000 0.00000 83 6D+2 0.00000 -0.12885 -0.18820 0.00000 0.00000 84 6D-2 0.20837 0.00000 0.00000 0.58057 -0.51653 85 7 H 1S 0.00000 0.28648 0.00000 0.00000 0.00000 86 2S 0.00000 0.19093 0.00000 0.00000 0.00000 87 3PX -0.34113 0.00000 0.00000 0.00000 0.03310 88 3PY 0.00000 0.00000 -0.59594 0.00000 0.00000 89 3PZ 0.00000 0.51709 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.11797 0.00000 0.00000 0.00000 91 2S 0.00000 -0.16371 0.00000 0.00000 0.00000 92 3PX -0.62694 0.00000 0.00000 0.00000 0.01644 93 3PY 0.00000 0.00000 -0.11189 0.00000 0.00000 94 3PZ 0.00000 -0.26539 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00257 0.26447 0.00000 0.00000 96 2S 0.00000 0.07743 0.40524 0.00000 0.00000 97 3PX 0.41818 0.00000 0.00000 0.24445 0.08765 98 3PY 0.00000 -0.03625 -0.27067 0.00000 0.00000 99 3PZ 0.00000 0.36875 -0.46548 0.00000 0.00000 100 10 H 1S 0.00000 0.00257 -0.26447 0.00000 0.00000 101 2S 0.00000 0.07743 -0.40524 0.00000 0.00000 102 3PX 0.41818 0.00000 0.00000 -0.24445 0.08765 103 3PY 0.00000 0.03625 -0.27067 0.00000 0.00000 104 3PZ 0.00000 0.36875 0.46548 0.00000 0.00000 91 92 93 94 95 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.51158 2.57249 2.67824 2.74661 2.80796 1 1 C 1S 0.00463 0.00000 0.00000 -0.01217 -0.02684 2 2S 0.05710 0.00000 0.00000 -0.39301 -0.29503 3 3S -0.79234 0.00000 0.00000 0.13377 -0.21524 4 4PX 0.00000 0.00000 0.08712 0.00000 0.00000 5 4PY 0.00000 -0.36705 0.00000 0.00000 0.00000 6 4PZ -0.89377 0.00000 0.00000 0.05616 -0.55600 7 5PX 0.00000 0.00000 0.22943 0.00000 0.00000 8 5PY 0.00000 0.82088 0.00000 0.00000 0.00000 9 5PZ -0.86075 0.00000 0.00000 0.73096 -0.09532 10 6D 0 0.23980 0.00000 0.00000 -0.07529 0.32240 11 6D+1 0.00000 0.00000 0.52196 0.00000 0.00000 12 6D-1 0.00000 -0.81037 0.00000 0.00000 0.00000 13 6D+2 0.25722 0.00000 0.00000 -0.02076 0.00401 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01293 0.00000 0.00000 -0.06800 -0.09683 16 2S -0.00012 0.00000 0.00000 0.31588 -0.95812 17 3S -0.46707 0.00000 0.00000 3.87673 4.93091 18 4PX 0.00000 0.00000 0.00429 0.00000 0.00000 19 4PY 0.00000 0.14084 0.00000 0.00000 0.00000 20 4PZ 0.07707 0.00000 0.00000 0.94085 -0.22719 21 5PX 0.00000 0.00000 -0.12795 0.00000 0.00000 22 5PY 0.00000 0.12029 0.00000 0.00000 0.00000 23 5PZ 0.66200 0.00000 0.00000 -0.39782 -2.15932 24 6D 0 -0.01815 0.00000 0.00000 0.58358 -0.41007 25 6D+1 0.00000 0.00000 0.44612 0.00000 0.00000 26 6D-1 0.00000 -0.03219 0.00000 0.00000 0.00000 27 6D+2 0.16652 0.00000 0.00000 -0.52078 -0.73894 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01204 0.00752 0.00000 0.03521 0.04378 30 2S 0.09702 -0.07265 0.00000 0.33527 -0.27282 31 3S 0.71652 -1.11119 0.00000 -1.32802 -3.22895 32 4PX 0.00000 0.00000 0.13394 0.00000 0.00000 33 4PY 0.27553 0.36214 0.00000 0.29024 -0.25411 34 4PZ 0.44950 0.54185 0.00000 -0.09861 -0.43113 35 5PX 0.00000 0.00000 0.18193 0.00000 0.00000 36 5PY 0.05678 0.40227 0.00000 1.04191 1.36880 37 5PZ -0.06661 0.65080 0.00000 -0.17513 -0.27266 38 6D 0 -0.22692 -0.26205 0.00000 -0.46686 -0.49970 39 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000 40 6D-1 -0.05147 0.11357 0.00000 0.22585 -0.37808 41 6D+2 -0.21266 -0.04980 0.00000 -0.02190 0.27779 42 6D-2 0.00000 0.00000 -0.30972 0.00000 0.00000 43 4 C 1S -0.01204 -0.00752 0.00000 0.03521 0.04378 44 2S 0.09702 0.07265 0.00000 0.33527 -0.27282 45 3S 0.71652 1.11119 0.00000 -1.32802 -3.22895 46 4PX 0.00000 0.00000 0.13394 0.00000 0.00000 47 4PY -0.27553 0.36214 0.00000 -0.29024 0.25411 48 4PZ 0.44950 -0.54185 0.00000 -0.09861 -0.43113 49 5PX 0.00000 0.00000 0.18193 0.00000 0.00000 50 5PY -0.05678 0.40227 0.00000 -1.04191 -1.36880 51 5PZ -0.06661 -0.65080 0.00000 -0.17513 -0.27266 52 6D 0 -0.22692 0.26205 0.00000 -0.46686 -0.49970 53 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000 54 6D-1 0.05147 0.11357 0.00000 -0.22585 0.37808 55 6D+2 -0.21266 0.04980 0.00000 -0.02190 0.27779 56 6D-2 0.00000 0.00000 0.30972 0.00000 0.00000 57 5 N 1S -0.02783 -0.03559 0.00000 0.00368 -0.01778 58 2S -0.21369 -0.14929 0.00000 0.33881 0.02003 59 3S 1.09679 1.22211 0.00000 -0.28715 0.88787 60 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000 61 4PY -0.07904 -0.19892 0.00000 0.03256 0.01421 62 4PZ 0.03607 -0.05128 0.00000 0.28024 0.21425 63 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000 64 5PY -0.63017 -0.21579 0.00000 -0.11457 -0.60381 65 5PZ 0.05131 1.19507 0.00000 -0.31295 -0.01344 66 6D 0 0.20233 0.29564 0.00000 -0.11583 -0.02554 67 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000 68 6D-1 -0.08107 -0.15899 0.00000 0.15224 -0.01204 69 6D+2 -0.43432 -0.52689 0.00000 -0.03852 -0.17461 70 6D-2 0.00000 0.00000 0.50188 0.00000 0.00000 71 6 N 1S -0.02783 0.03559 0.00000 0.00368 -0.01778 72 2S -0.21369 0.14929 0.00000 0.33881 0.02003 73 3S 1.09679 -1.22211 0.00000 -0.28715 0.88787 74 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000 75 4PY 0.07904 -0.19892 0.00000 -0.03256 -0.01421 76 4PZ 0.03607 0.05128 0.00000 0.28024 0.21425 77 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000 78 5PY 0.63017 -0.21579 0.00000 0.11457 0.60381 79 5PZ 0.05131 -1.19507 0.00000 -0.31295 -0.01344 80 6D 0 0.20233 -0.29564 0.00000 -0.11583 -0.02554 81 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000 82 6D-1 0.08107 -0.15899 0.00000 -0.15224 0.01204 83 6D+2 -0.43432 0.52689 0.00000 -0.03852 -0.17461 84 6D-2 0.00000 0.00000 -0.50188 0.00000 0.00000 85 7 H 1S -0.62945 0.00000 0.00000 0.27580 -0.41159 86 2S -0.49036 0.00000 0.00000 0.30695 -0.09970 87 3PX 0.00000 0.00000 0.25612 0.00000 0.00000 88 3PY 0.00000 -0.52763 0.00000 0.00000 0.00000 89 3PZ -0.87984 0.00000 0.00000 0.18105 -0.44434 90 8 H 1S -0.11373 0.00000 0.00000 -1.28896 0.38563 91 2S -0.21645 0.00000 0.00000 -0.46918 0.50131 92 3PX 0.00000 0.00000 -0.25354 0.00000 0.00000 93 3PY 0.00000 -0.06843 0.00000 0.00000 0.00000 94 3PZ 0.01002 0.00000 0.00000 1.27877 -0.35653 95 9 H 1S -0.40587 -0.33517 0.00000 -0.31173 0.66569 96 2S -0.22289 -0.27407 0.00000 -0.22812 0.06282 97 3PX 0.00000 0.00000 0.20587 0.00000 0.00000 98 3PY 0.42506 0.39730 0.00000 0.12725 -0.84514 99 3PZ 0.38735 0.22573 0.00000 0.28208 0.03490 100 10 H 1S -0.40587 0.33517 0.00000 -0.31173 0.66569 101 2S -0.22289 0.27407 0.00000 -0.22812 0.06282 102 3PX 0.00000 0.00000 0.20587 0.00000 0.00000 103 3PY -0.42506 0.39730 0.00000 -0.12725 0.84514 104 3PZ 0.38735 -0.22573 0.00000 0.28208 0.03490 96 97 98 99 100 (A2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.88872 2.89724 3.02272 3.06779 3.13412 1 1 C 1S 0.00000 0.00000 0.02419 0.00000 -0.02306 2 2S 0.00000 0.00000 -0.50553 0.00000 1.07873 3 3S 0.00000 0.00000 -1.74410 0.00000 2.74558 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.64952 0.00000 -0.08083 0.00000 6 4PZ 0.00000 0.00000 0.63772 0.00000 0.08404 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.03444 0.00000 0.11283 0.00000 9 5PZ 0.00000 0.00000 -0.14228 0.00000 0.40716 10 6D 0 0.00000 0.00000 -0.81689 0.00000 0.62628 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.07976 0.00000 0.14206 0.00000 13 6D+2 0.00000 0.00000 0.17160 0.00000 -0.21874 14 6D-2 0.74915 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.04348 0.00000 -0.02410 16 2S 0.00000 0.00000 -0.20683 0.00000 -0.31334 17 3S 0.00000 0.00000 2.17162 0.00000 -0.06490 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.22970 0.00000 0.18497 0.00000 20 4PZ 0.00000 0.00000 0.06990 0.00000 0.38539 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -1.78165 0.00000 -0.80458 0.00000 23 5PZ 0.00000 0.00000 -1.05778 0.00000 0.15724 24 6D 0 0.00000 0.00000 -0.04521 0.00000 0.18924 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.93862 0.00000 -0.99590 0.00000 27 6D+2 0.00000 0.00000 -0.31077 0.00000 -0.03029 28 6D-2 -0.41763 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.06706 0.02010 -0.01160 0.00523 30 2S 0.00000 -0.40091 -0.56692 -0.85068 -0.07821 31 3S 0.00000 2.26768 -2.41016 -0.55142 -0.05110 32 4PX -0.04019 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.72157 0.00580 -0.17900 0.00463 34 4PZ 0.00000 -0.00375 0.43884 -0.20707 0.21641 35 5PX 0.00993 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.72741 0.53307 -0.38814 -0.24235 37 5PZ 0.00000 0.98902 0.59239 0.69604 0.22025 38 6D 0 0.00000 0.43835 -0.44486 0.59027 -0.32383 39 6D+1 0.44316 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.48918 -0.05309 -0.37448 -0.26879 41 6D+2 0.00000 -0.25374 0.11765 0.68947 -0.18261 42 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.06706 0.02010 0.01160 0.00523 44 2S 0.00000 0.40091 -0.56692 0.85068 -0.07821 45 3S 0.00000 -2.26768 -2.41016 0.55142 -0.05110 46 4PX 0.04019 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.72157 -0.00580 -0.17900 -0.00463 48 4PZ 0.00000 0.00375 0.43884 0.20707 0.21641 49 5PX -0.00993 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.72741 -0.53307 -0.38814 0.24235 51 5PZ 0.00000 -0.98902 0.59239 -0.69604 0.22025 52 6D 0 0.00000 -0.43835 -0.44486 -0.59027 -0.32383 53 6D+1 -0.44316 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.48918 0.05309 -0.37448 0.26879 55 6D+2 0.00000 0.25374 0.11765 -0.68947 -0.18261 56 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.03061 -0.06459 -0.03389 0.03946 58 2S 0.00000 0.18591 -0.58926 -0.72395 0.60285 59 3S 0.00000 -1.21773 2.73670 1.29915 -1.49765 60 4PX -0.02410 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.01225 -0.03306 0.02003 -0.05132 62 4PZ 0.00000 -0.23707 0.17673 -0.24863 0.10080 63 5PX -0.05876 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.92943 -0.44425 -0.09187 1.07516 65 5PZ 0.00000 0.52008 1.04954 0.61738 0.52310 66 6D 0 0.00000 -0.01964 0.68883 0.19709 0.45240 67 6D+1 0.68291 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.14088 -0.13528 -0.13006 -0.36476 69 6D+2 0.00000 0.40365 -0.19817 -0.19362 0.61932 70 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03061 -0.06459 0.03389 0.03946 72 2S 0.00000 -0.18591 -0.58926 0.72395 0.60285 73 3S 0.00000 1.21773 2.73670 -1.29915 -1.49765 74 4PX 0.02410 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.01225 0.03306 0.02003 0.05132 76 4PZ 0.00000 0.23707 0.17673 0.24863 0.10080 77 5PX 0.05876 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.92943 0.44425 -0.09187 -1.07516 79 5PZ 0.00000 -0.52008 1.04954 -0.61738 0.52310 80 6D 0 0.00000 0.01964 0.68883 -0.19709 0.45240 81 6D+1 -0.68291 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.14088 0.13528 -0.13006 0.36476 83 6D+2 0.00000 -0.40365 -0.19817 0.19362 0.61932 84 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 1.10827 0.00000 -0.81130 86 2S 0.00000 0.00000 0.43890 0.00000 -0.18058 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.11084 0.00000 0.10722 0.00000 89 3PZ 0.00000 0.00000 1.00842 0.00000 -0.59162 90 8 H 1S 0.00000 0.00000 -0.03520 0.00000 -0.26189 91 2S 0.00000 0.00000 0.10888 0.00000 -0.15723 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.59505 0.00000 0.56545 0.00000 94 3PZ 0.00000 0.00000 0.11119 0.00000 0.21552 95 9 H 1S 0.00000 -0.73233 0.19321 0.88302 -0.00806 96 2S 0.00000 -0.21562 0.00719 0.21876 -0.01627 97 3PX 0.01252 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.66270 -0.20620 -0.53277 -0.03533 99 3PZ 0.00000 0.02933 -0.00648 -0.58679 0.20277 100 10 H 1S 0.00000 0.73233 0.19321 -0.88302 -0.00806 101 2S 0.00000 0.21562 0.00719 -0.21876 -0.01627 102 3PX -0.01252 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.66270 0.20620 -0.53277 0.03533 104 3PZ 0.00000 -0.02933 -0.00648 0.58679 0.20277 101 102 103 104 (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.21299 3.27569 3.30007 3.77174 1 1 C 1S 0.00000 0.01357 0.00000 -0.03859 2 2S 0.00000 -0.16479 0.00000 -0.07094 3 3S 0.00000 -0.23929 0.00000 0.15259 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.84431 0.00000 0.08733 0.00000 6 4PZ 0.00000 -0.55892 0.00000 0.11413 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.94801 0.00000 -0.01101 0.00000 9 5PZ 0.00000 -0.32418 0.00000 0.21761 10 6D 0 0.00000 0.99874 0.00000 -0.63609 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.34728 0.00000 0.98439 0.00000 13 6D+2 0.00000 0.64328 0.00000 -0.58965 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.01562 0.00000 -0.04774 16 2S 0.00000 0.46265 0.00000 -0.20161 17 3S 0.00000 1.47793 0.00000 1.86478 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.55801 0.00000 0.21272 0.00000 20 4PZ 0.00000 0.19204 0.00000 0.49420 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY 0.21903 0.00000 -0.44309 0.00000 23 5PZ 0.00000 -0.21390 0.00000 -0.18836 24 6D 0 0.00000 0.99718 0.00000 1.57725 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.50124 0.00000 0.21646 0.00000 27 6D+2 0.00000 0.16390 0.00000 0.54044 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00746 0.03681 0.01705 0.00983 30 2S -0.06289 -0.14096 -0.18164 0.06822 31 3S -0.51437 -1.40929 -0.43920 -0.93310 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY -0.26804 -0.33271 0.05396 -0.29763 34 4PZ 0.24279 0.06095 0.56938 -0.08503 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY -0.15551 0.09371 0.04406 0.26703 37 5PZ -0.07329 0.10008 0.83916 -0.23055 38 6D 0 -0.36761 0.35201 -0.43138 0.70559 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.72842 -0.13508 0.41006 -1.07391 41 6D+2 -0.16207 0.64613 -0.13555 0.50753 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00746 0.03681 -0.01705 0.00983 44 2S 0.06289 -0.14096 0.18164 0.06822 45 3S 0.51437 -1.40929 0.43920 -0.93310 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY -0.26804 0.33271 0.05396 0.29763 48 4PZ -0.24279 0.06095 -0.56938 -0.08503 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY -0.15551 -0.09371 0.04406 -0.26703 51 5PZ 0.07329 0.10008 -0.83916 -0.23055 52 6D 0 0.36761 0.35201 0.43138 0.70559 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.72842 0.13508 0.41006 1.07391 55 6D+2 0.16207 0.64613 0.13555 0.50753 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.02049 -0.02872 -0.03444 -0.00012 58 2S 0.25386 -0.12838 -0.48738 -0.41428 59 3S -0.87836 1.09265 1.38934 -0.20812 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.04457 -0.20651 0.26925 0.06273 62 4PZ 0.12051 -0.26667 0.21915 -0.07830 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.39711 -0.14502 0.22090 -0.25765 65 5PZ 0.69499 0.05775 0.63243 0.07657 66 6D 0 0.35466 0.28385 0.82949 -0.35827 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.74845 0.56164 0.28803 -0.73715 69 6D+2 0.33505 -0.09437 0.22500 -0.10884 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.02049 -0.02872 0.03444 -0.00012 72 2S -0.25386 -0.12838 0.48738 -0.41428 73 3S 0.87836 1.09265 -1.38934 -0.20812 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY 0.04457 0.20651 0.26925 -0.06273 76 4PZ -0.12051 -0.26667 -0.21915 -0.07830 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY 0.39711 0.14502 0.22090 0.25765 79 5PZ -0.69499 0.05775 -0.63243 0.07657 80 6D 0 -0.35466 0.28385 -0.82949 -0.35827 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.74845 -0.56164 0.28803 0.73715 83 6D+2 -0.33505 -0.09437 -0.22500 -0.10884 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.79626 0.00000 0.39764 86 2S 0.00000 -0.14176 0.00000 0.07697 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01006 0.00000 0.55108 0.00000 89 3PZ 0.00000 -0.53262 0.00000 0.20773 90 8 H 1S 0.00000 -0.93456 0.00000 -1.27918 91 2S 0.00000 -0.12230 0.00000 -0.09109 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY -0.17499 0.00000 -0.13900 0.00000 94 3PZ 0.00000 0.64985 0.00000 0.75960 95 9 H 1S 0.33333 0.68170 -0.38036 0.89853 96 2S 0.09982 0.17822 -0.12506 0.04900 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY -0.32542 -0.31555 0.23944 -0.47246 99 3PZ 0.23559 -0.46650 0.03682 -0.25600 100 10 H 1S -0.33333 0.68170 0.38036 0.89853 101 2S -0.09982 0.17822 0.12506 0.04900 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY -0.32542 0.31555 0.23944 0.47246 104 3PZ -0.23559 -0.46650 -0.03682 -0.25600 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.06060 2 2S -0.11635 0.32444 3 3S -0.09267 0.18821 0.12256 4 4PX 0.00000 0.00000 0.00000 0.26728 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39596 6 4PZ 0.00403 0.00099 -0.02329 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.18341 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.03280 9 5PZ -0.00144 0.00828 0.00401 0.00000 0.00000 10 6D 0 -0.00057 0.00328 0.00078 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.01958 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.04006 13 6D+2 0.00425 -0.01209 -0.00598 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00313 0.00797 0.00963 0.00000 0.00000 16 2S 0.00864 -0.01841 -0.01817 0.00000 0.00000 17 3S -0.03085 0.03220 0.01295 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.11992 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.02909 20 4PZ -0.00770 0.01929 0.02950 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.11912 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.04293 23 5PZ 0.02274 -0.03152 -0.01029 0.00000 0.00000 24 6D 0 0.00105 -0.00285 -0.00339 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00299 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00364 27 6D+2 0.00169 -0.00325 -0.00212 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00330 0.00655 0.01508 0.00000 0.01088 30 2S 0.00589 -0.01216 -0.02486 0.00000 -0.02562 31 3S 0.03610 -0.05682 -0.03393 0.00000 -0.01776 32 4PX 0.00000 0.00000 0.00000 -0.00729 0.00000 33 4PY -0.00458 0.01415 0.02809 0.00000 0.01337 34 4PZ -0.01246 0.03115 0.04780 0.00000 0.04635 35 5PX 0.00000 0.00000 0.00000 -0.01475 0.00000 36 5PY -0.02594 0.04296 0.03056 0.00000 0.02352 37 5PZ -0.01570 0.03298 0.02593 0.00000 0.04735 38 6D 0 0.00160 -0.00339 -0.00538 0.00000 -0.00274 39 6D+1 0.00000 0.00000 0.00000 -0.01947 0.00000 40 6D-1 -0.00505 0.01239 0.00745 0.00000 0.01865 41 6D+2 -0.00060 0.00042 0.00024 0.00000 -0.00134 42 6D-2 0.00000 0.00000 0.00000 0.00522 0.00000 43 4 C 1S -0.00330 0.00655 0.01508 0.00000 -0.01088 44 2S 0.00589 -0.01216 -0.02486 0.00000 0.02562 45 3S 0.03610 -0.05682 -0.03393 0.00000 0.01776 46 4PX 0.00000 0.00000 0.00000 -0.00729 0.00000 47 4PY 0.00458 -0.01415 -0.02809 0.00000 0.01337 48 4PZ -0.01246 0.03115 0.04780 0.00000 -0.04635 49 5PX 0.00000 0.00000 0.00000 -0.01475 0.00000 50 5PY 0.02594 -0.04296 -0.03056 0.00000 0.02352 51 5PZ -0.01570 0.03298 0.02593 0.00000 -0.04735 52 6D 0 0.00160 -0.00339 -0.00538 0.00000 0.00274 53 6D+1 0.00000 0.00000 0.00000 -0.01947 0.00000 54 6D-1 0.00505 -0.01239 -0.00745 0.00000 0.01865 55 6D+2 -0.00060 0.00042 0.00024 0.00000 0.00134 56 6D-2 0.00000 0.00000 0.00000 -0.00522 0.00000 57 5 N 1S 0.01270 -0.02018 0.00810 0.00000 -0.05156 58 2S -0.02117 0.03316 -0.01143 0.00000 0.10103 59 3S -0.01876 0.00868 -0.02475 0.00000 0.09970 60 4PX 0.00000 0.00000 0.00000 0.20597 0.00000 61 4PY 0.07224 -0.16661 -0.08938 0.00000 -0.26369 62 4PZ 0.02936 -0.05882 -0.05900 0.00000 -0.12370 63 5PX 0.00000 0.00000 0.00000 0.14772 0.00000 64 5PY 0.04416 -0.09507 -0.05080 0.00000 -0.16885 65 5PZ -0.00039 0.00391 -0.00896 0.00000 -0.04211 66 6D 0 0.00294 -0.00747 -0.00584 0.00000 -0.00799 67 6D+1 0.00000 0.00000 0.00000 -0.00099 0.00000 68 6D-1 -0.00392 0.00758 0.00588 0.00000 0.01024 69 6D+2 0.00665 -0.01334 -0.00698 0.00000 -0.01420 70 6D-2 0.00000 0.00000 0.00000 -0.01835 0.00000 71 6 N 1S 0.01270 -0.02018 0.00810 0.00000 0.05156 72 2S -0.02117 0.03316 -0.01143 0.00000 -0.10103 73 3S -0.01876 0.00868 -0.02475 0.00000 -0.09970 74 4PX 0.00000 0.00000 0.00000 0.20597 0.00000 75 4PY -0.07224 0.16661 0.08938 0.00000 -0.26369 76 4PZ 0.02936 -0.05882 -0.05900 0.00000 0.12370 77 5PX 0.00000 0.00000 0.00000 0.14772 0.00000 78 5PY -0.04416 0.09507 0.05080 0.00000 -0.16885 79 5PZ -0.00039 0.00391 -0.00896 0.00000 0.04211 80 6D 0 0.00294 -0.00747 -0.00584 0.00000 0.00799 81 6D+1 0.00000 0.00000 0.00000 -0.00099 0.00000 82 6D-1 0.00392 -0.00758 -0.00588 0.00000 0.01024 83 6D+2 0.00665 -0.01334 -0.00698 0.00000 0.01420 84 6D-2 0.00000 0.00000 0.00000 0.01835 0.00000 85 7 H 1S -0.08527 0.17629 0.11832 0.00000 0.00000 86 2S -0.01305 0.03160 0.02158 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00852 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00912 89 3PZ -0.01055 0.02019 0.01317 0.00000 0.00000 90 8 H 1S -0.00383 0.00913 0.01293 0.00000 0.00000 91 2S -0.00932 0.01648 0.00924 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.00482 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00121 94 3PZ -0.00013 -0.00015 -0.00089 0.00000 0.00000 95 9 H 1S -0.00856 0.02595 0.03031 0.00000 0.04118 96 2S 0.00189 0.00211 0.00661 0.00000 0.02249 97 3PX 0.00000 0.00000 0.00000 -0.00057 0.00000 98 3PY 0.00030 -0.00039 -0.00106 0.00000 0.00064 99 3PZ 0.00042 -0.00111 -0.00050 0.00000 -0.00158 100 10 H 1S -0.00856 0.02595 0.03031 0.00000 -0.04118 101 2S 0.00189 0.00211 0.00661 0.00000 -0.02249 102 3PX 0.00000 0.00000 0.00000 -0.00057 0.00000 103 3PY -0.00030 0.00039 0.00106 0.00000 0.00064 104 3PZ 0.00042 -0.00111 -0.00050 0.00000 0.00158 6 7 8 9 10 6 4PZ 0.41500 7 5PX 0.00000 0.12899 8 5PY 0.00000 0.00000 0.00998 9 5PZ 0.15235 0.00000 0.00000 0.06778 10 6D 0 -0.01843 0.00000 0.00000 -0.01245 0.00535 11 6D+1 0.00000 0.01277 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00003 0.00000 0.00000 13 6D+2 -0.02197 0.00000 0.00000 -0.01170 0.00366 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00897 0.00000 0.00000 0.00581 0.00178 16 2S -0.01667 0.00000 0.00000 -0.00829 -0.00393 17 3S -0.02797 0.00000 0.00000 -0.00242 -0.00597 18 4PX 0.00000 -0.11143 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00755 0.00000 0.00000 20 4PZ 0.02376 0.00000 0.00000 0.01765 0.00153 21 5PX 0.00000 -0.10304 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.01211 0.00000 0.00000 23 5PZ 0.00791 0.00000 0.00000 0.00677 -0.00134 24 6D 0 -0.00455 0.00000 0.00000 -0.00303 0.00138 25 6D+1 0.00000 0.00385 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00099 0.00000 0.00000 27 6D+2 -0.00290 0.00000 0.00000 -0.00079 0.00050 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00976 0.00000 0.00153 0.02130 -0.00312 30 2S -0.02699 0.00000 -0.00767 -0.04030 0.00807 31 3S -0.04171 0.00000 -0.00862 -0.02879 0.00190 32 4PX 0.00000 -0.02617 0.00000 0.00000 0.00000 33 4PY 0.01040 0.00000 0.00903 0.00691 -0.00255 34 4PZ 0.03929 0.00000 0.02788 0.04387 -0.01869 35 5PX 0.00000 -0.02301 0.00000 0.00000 0.00000 36 5PY 0.00857 0.00000 0.00683 0.00602 -0.00083 37 5PZ 0.03421 0.00000 0.00264 0.01703 -0.00360 38 6D 0 0.00115 0.00000 -0.00158 -0.00213 0.00090 39 6D+1 0.00000 -0.01362 0.00000 0.00000 0.00000 40 6D-1 0.01508 0.00000 -0.00063 0.00427 0.00108 41 6D+2 -0.00201 0.00000 -0.00035 -0.00046 0.00018 42 6D-2 0.00000 0.00552 0.00000 0.00000 0.00000 43 4 C 1S 0.00976 0.00000 -0.00153 0.02130 -0.00312 44 2S -0.02699 0.00000 0.00767 -0.04030 0.00807 45 3S -0.04171 0.00000 0.00862 -0.02879 0.00190 46 4PX 0.00000 -0.02617 0.00000 0.00000 0.00000 47 4PY -0.01040 0.00000 0.00903 -0.00691 0.00255 48 4PZ 0.03929 0.00000 -0.02788 0.04387 -0.01869 49 5PX 0.00000 -0.02301 0.00000 0.00000 0.00000 50 5PY -0.00857 0.00000 0.00683 -0.00602 0.00083 51 5PZ 0.03421 0.00000 -0.00264 0.01703 -0.00360 52 6D 0 0.00115 0.00000 0.00158 -0.00213 0.00090 53 6D+1 0.00000 -0.01362 0.00000 0.00000 0.00000 54 6D-1 -0.01508 0.00000 -0.00063 -0.00427 -0.00108 55 6D+2 -0.00201 0.00000 0.00035 -0.00046 0.00018 56 6D-2 0.00000 -0.00552 0.00000 0.00000 0.00000 57 5 N 1S -0.02935 0.00000 -0.00693 -0.00773 0.00782 58 2S 0.05915 0.00000 0.02001 0.02301 -0.01614 59 3S 0.05465 0.00000 0.02145 0.02647 -0.02148 60 4PX 0.00000 0.13423 0.00000 0.00000 0.00000 61 4PY -0.15964 0.00000 0.00904 -0.04552 -0.01209 62 4PZ -0.05170 0.00000 -0.04335 -0.06703 0.03052 63 5PX 0.00000 0.09795 0.00000 0.00000 0.00000 64 5PY -0.07264 0.00000 0.01209 -0.01178 -0.01338 65 5PZ -0.02135 0.00000 -0.02464 -0.03640 0.02081 66 6D 0 -0.01509 0.00000 -0.00167 -0.00861 0.00180 67 6D+1 0.00000 -0.00181 0.00000 0.00000 0.00000 68 6D-1 -0.00351 0.00000 0.00284 0.00055 -0.00099 69 6D+2 -0.01239 0.00000 -0.00022 -0.00423 -0.00016 70 6D-2 0.00000 -0.01232 0.00000 0.00000 0.00000 71 6 N 1S -0.02935 0.00000 0.00693 -0.00773 0.00782 72 2S 0.05915 0.00000 -0.02001 0.02301 -0.01614 73 3S 0.05465 0.00000 -0.02145 0.02647 -0.02148 74 4PX 0.00000 0.13423 0.00000 0.00000 0.00000 75 4PY 0.15964 0.00000 0.00904 0.04552 0.01209 76 4PZ -0.05170 0.00000 0.04335 -0.06703 0.03052 77 5PX 0.00000 0.09795 0.00000 0.00000 0.00000 78 5PY 0.07264 0.00000 0.01209 0.01178 0.01338 79 5PZ -0.02135 0.00000 0.02464 -0.03640 0.02081 80 6D 0 -0.01509 0.00000 0.00167 -0.00861 0.00180 81 6D+1 0.00000 -0.00181 0.00000 0.00000 0.00000 82 6D-1 0.00351 0.00000 0.00284 -0.00055 0.00099 83 6D+2 -0.01239 0.00000 0.00022 -0.00423 -0.00016 84 6D-2 0.00000 0.01232 0.00000 0.00000 0.00000 85 7 H 1S -0.34261 0.00000 0.00000 -0.13043 0.02382 86 2S -0.10091 0.00000 0.00000 -0.03994 0.00800 87 3PX 0.00000 0.00583 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 89 3PZ -0.02505 0.00000 0.00000 -0.00841 0.00098 90 8 H 1S 0.00790 0.00000 0.00000 0.00479 0.00271 91 2S -0.00066 0.00000 0.00000 -0.00450 0.00570 92 3PX 0.00000 -0.00434 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00018 0.00000 0.00000 94 3PZ -0.00122 0.00000 0.00000 -0.00095 0.00027 95 9 H 1S 0.02432 0.00000 0.01190 0.00424 -0.00355 96 2S 0.02070 0.00000 0.00402 0.00815 -0.00227 97 3PX 0.00000 -0.00112 0.00000 0.00000 0.00000 98 3PY 0.00113 0.00000 -0.00107 0.00088 0.00046 99 3PZ -0.00024 0.00000 0.00012 0.00093 -0.00032 100 10 H 1S 0.02432 0.00000 -0.01190 0.00424 -0.00355 101 2S 0.02070 0.00000 -0.00402 0.00815 -0.00227 102 3PX 0.00000 -0.00112 0.00000 0.00000 0.00000 103 3PY -0.00113 0.00000 -0.00107 -0.00088 -0.00046 104 3PZ -0.00024 0.00000 -0.00012 0.00093 -0.00032 11 12 13 14 15 11 6D+1 0.00158 12 6D-1 0.00000 0.00624 13 6D+2 0.00000 0.00000 0.00353 14 6D-2 0.00000 0.00000 0.00000 0.00343 15 2 C 1S 0.00000 0.00000 0.00076 0.00000 2.06310 16 2S 0.00000 0.00000 -0.00225 0.00000 -0.10808 17 3S 0.00000 0.00000 -0.00633 0.00000 -0.14051 18 4PX -0.00258 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00556 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00079 0.00000 0.00228 21 5PX -0.00419 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.01079 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00102 0.00000 0.01667 24 6D 0 0.00000 0.00000 0.00075 0.00000 0.00026 25 6D+1 -0.00016 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00056 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00033 0.00000 0.00433 28 6D-2 0.00000 0.00000 0.00000 0.00195 0.00000 29 3 C 1S 0.00000 -0.00214 -0.00309 0.00000 0.01638 30 2S 0.00000 0.00500 0.00678 0.00000 -0.03364 31 3S 0.00000 0.00410 0.00611 0.00000 0.00209 32 4PX 0.00398 0.00000 0.00000 0.02010 0.00000 33 4PY 0.00000 -0.00386 0.00104 0.00000 0.06464 34 4PZ 0.00000 -0.01254 -0.01056 0.00000 -0.03889 35 5PX 0.00167 0.00000 0.00000 0.01491 0.00000 36 5PY 0.00000 -0.00139 -0.00173 0.00000 0.00765 37 5PZ 0.00000 0.00365 -0.00321 0.00000 -0.00735 38 6D 0 0.00000 0.00135 0.00030 0.00000 0.00207 39 6D+1 -0.00137 0.00000 0.00000 -0.00215 0.00000 40 6D-1 0.00000 0.00255 0.00005 0.00000 0.00854 41 6D+2 0.00000 0.00015 0.00005 0.00000 0.00463 42 6D-2 -0.00003 0.00000 0.00000 -0.00026 0.00000 43 4 C 1S 0.00000 0.00214 -0.00309 0.00000 0.01638 44 2S 0.00000 -0.00500 0.00678 0.00000 -0.03364 45 3S 0.00000 -0.00410 0.00611 0.00000 0.00209 46 4PX 0.00398 0.00000 0.00000 -0.02010 0.00000 47 4PY 0.00000 -0.00386 -0.00104 0.00000 -0.06464 48 4PZ 0.00000 0.01254 -0.01056 0.00000 -0.03889 49 5PX 0.00167 0.00000 0.00000 -0.01491 0.00000 50 5PY 0.00000 -0.00139 0.00173 0.00000 -0.00765 51 5PZ 0.00000 -0.00365 -0.00321 0.00000 -0.00735 52 6D 0 0.00000 -0.00135 0.00030 0.00000 0.00207 53 6D+1 -0.00137 0.00000 0.00000 0.00215 0.00000 54 6D-1 0.00000 0.00255 -0.00005 0.00000 -0.00854 55 6D+2 0.00000 -0.00015 0.00005 0.00000 0.00463 56 6D-2 0.00003 0.00000 0.00000 -0.00026 0.00000 57 5 N 1S 0.00000 -0.00860 0.00870 0.00000 -0.00077 58 2S 0.00000 0.01469 -0.01665 0.00000 0.00267 59 3S 0.00000 0.01306 -0.01903 0.00000 -0.00980 60 4PX 0.01660 0.00000 0.00000 0.02647 0.00000 61 4PY 0.00000 -0.03745 0.00263 0.00000 -0.01061 62 4PZ 0.00000 0.00712 0.02183 0.00000 0.01593 63 5PX 0.01155 0.00000 0.00000 0.02101 0.00000 64 5PY 0.00000 -0.02611 -0.00330 0.00000 -0.00973 65 5PZ 0.00000 0.00685 0.01329 0.00000 0.01130 66 6D 0 0.00000 0.00022 0.00171 0.00000 0.00004 67 6D+1 0.00017 0.00000 0.00000 0.00153 0.00000 68 6D-1 0.00000 0.00000 -0.00075 0.00000 0.00135 69 6D+2 0.00000 -0.00176 0.00076 0.00000 -0.00096 70 6D-2 -0.00140 0.00000 0.00000 -0.00108 0.00000 71 6 N 1S 0.00000 0.00860 0.00870 0.00000 -0.00077 72 2S 0.00000 -0.01469 -0.01665 0.00000 0.00267 73 3S 0.00000 -0.01306 -0.01903 0.00000 -0.00980 74 4PX 0.01660 0.00000 0.00000 -0.02647 0.00000 75 4PY 0.00000 -0.03745 -0.00263 0.00000 0.01061 76 4PZ 0.00000 -0.00712 0.02183 0.00000 0.01593 77 5PX 0.01155 0.00000 0.00000 -0.02101 0.00000 78 5PY 0.00000 -0.02611 0.00330 0.00000 0.00973 79 5PZ 0.00000 -0.00685 0.01329 0.00000 0.01130 80 6D 0 0.00000 -0.00022 0.00171 0.00000 0.00004 81 6D+1 0.00017 0.00000 0.00000 -0.00153 0.00000 82 6D-1 0.00000 0.00000 0.00075 0.00000 -0.00135 83 6D+2 0.00000 0.00176 0.00076 0.00000 -0.00096 84 6D-2 0.00140 0.00000 0.00000 -0.00108 0.00000 85 7 H 1S 0.00000 0.00000 0.01572 0.00000 0.00075 86 2S 0.00000 0.00000 0.00588 0.00000 0.00140 87 3PX 0.00063 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00132 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00035 0.00000 -0.00029 90 8 H 1S 0.00000 0.00000 0.00119 0.00000 -0.08139 91 2S 0.00000 0.00000 0.00263 0.00000 -0.01333 92 3PX -0.00013 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00016 0.00000 0.01136 95 9 H 1S 0.00000 -0.00110 0.00037 0.00000 0.01738 96 2S 0.00000 0.00045 -0.00069 0.00000 0.01062 97 3PX 0.00011 0.00000 0.00000 0.00066 0.00000 98 3PY 0.00000 0.00054 -0.00001 0.00000 0.00060 99 3PZ 0.00000 -0.00042 -0.00024 0.00000 -0.00134 100 10 H 1S 0.00000 0.00110 0.00037 0.00000 0.01738 101 2S 0.00000 -0.00045 -0.00069 0.00000 0.01062 102 3PX 0.00011 0.00000 0.00000 -0.00066 0.00000 103 3PY 0.00000 0.00054 0.00001 0.00000 -0.00060 104 3PZ 0.00000 0.00042 -0.00024 0.00000 -0.00134 16 17 18 19 20 16 2S 0.28557 17 3S 0.23471 0.21954 18 4PX 0.00000 0.00000 0.32526 19 4PY 0.00000 0.00000 0.00000 0.40921 20 4PZ -0.01122 0.00541 0.00000 0.00000 0.38752 21 5PX 0.00000 0.00000 0.25178 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.17769 0.00000 23 5PZ -0.02465 -0.02208 0.00000 0.00000 0.13569 24 6D 0 0.00126 0.00355 0.00000 0.00000 0.01789 25 6D+1 0.00000 0.00000 -0.01803 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.03284 0.00000 27 6D+2 -0.01002 -0.00571 0.00000 0.00000 0.01404 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.03243 -0.00573 0.00000 -0.06512 0.03785 30 2S 0.06200 0.00968 0.00000 0.13707 -0.08277 31 3S 0.00823 -0.02943 0.00000 0.09091 -0.06312 32 4PX 0.00000 0.00000 0.20048 0.00000 0.00000 33 4PY -0.13102 -0.13091 0.00000 -0.23042 0.13653 34 4PZ 0.07773 0.05884 0.00000 0.15066 -0.07174 35 5PX 0.00000 0.00000 0.12671 0.00000 0.00000 36 5PY -0.02365 -0.01803 0.00000 -0.09092 0.04279 37 5PZ 0.01401 0.00636 0.00000 0.00313 -0.00573 38 6D 0 -0.00450 -0.00289 0.00000 0.00410 0.01894 39 6D+1 0.00000 0.00000 0.01118 0.00000 0.00000 40 6D-1 -0.01701 -0.01600 0.00000 -0.02234 0.00083 41 6D+2 -0.00783 -0.00471 0.00000 -0.00159 0.01270 42 6D-2 0.00000 0.00000 -0.02043 0.00000 0.00000 43 4 C 1S -0.03243 -0.00573 0.00000 0.06512 0.03785 44 2S 0.06200 0.00968 0.00000 -0.13707 -0.08277 45 3S 0.00823 -0.02943 0.00000 -0.09091 -0.06312 46 4PX 0.00000 0.00000 0.20048 0.00000 0.00000 47 4PY 0.13102 0.13091 0.00000 -0.23042 -0.13653 48 4PZ 0.07773 0.05884 0.00000 -0.15066 -0.07174 49 5PX 0.00000 0.00000 0.12671 0.00000 0.00000 50 5PY 0.02365 0.01803 0.00000 -0.09092 -0.04279 51 5PZ 0.01401 0.00636 0.00000 -0.00313 -0.00573 52 6D 0 -0.00450 -0.00289 0.00000 -0.00410 0.01894 53 6D+1 0.00000 0.00000 0.01118 0.00000 0.00000 54 6D-1 0.01701 0.01600 0.00000 -0.02234 -0.00083 55 6D+2 -0.00783 -0.00471 0.00000 0.00159 0.01270 56 6D-2 0.00000 0.00000 0.02043 0.00000 0.00000 57 5 N 1S 0.00102 -0.01530 0.00000 0.00208 -0.00522 58 2S -0.00277 0.02151 0.00000 -0.00544 0.01244 59 3S 0.01809 0.04073 0.00000 -0.01521 0.01098 60 4PX 0.00000 0.00000 -0.02616 0.00000 0.00000 61 4PY 0.02449 0.01853 0.00000 0.03799 -0.02373 62 4PZ -0.03611 -0.06347 0.00000 -0.04447 0.04454 63 5PX 0.00000 0.00000 -0.03445 0.00000 0.00000 64 5PY 0.02407 0.02545 0.00000 0.04939 -0.02351 65 5PZ -0.02686 -0.04028 0.00000 -0.04064 0.04529 66 6D 0 -0.00016 -0.00252 0.00000 -0.00072 -0.00175 67 6D+1 0.00000 0.00000 0.01093 0.00000 0.00000 68 6D-1 -0.00279 -0.00080 0.00000 -0.00624 0.00160 69 6D+2 0.00195 0.00066 0.00000 0.00204 -0.00138 70 6D-2 0.00000 0.00000 0.00574 0.00000 0.00000 71 6 N 1S 0.00102 -0.01530 0.00000 -0.00208 -0.00522 72 2S -0.00277 0.02151 0.00000 0.00544 0.01244 73 3S 0.01809 0.04073 0.00000 0.01521 0.01098 74 4PX 0.00000 0.00000 -0.02616 0.00000 0.00000 75 4PY -0.02449 -0.01853 0.00000 0.03799 0.02373 76 4PZ -0.03611 -0.06347 0.00000 0.04447 0.04454 77 5PX 0.00000 0.00000 -0.03445 0.00000 0.00000 78 5PY -0.02407 -0.02545 0.00000 0.04939 0.02351 79 5PZ -0.02686 -0.04028 0.00000 0.04064 0.04529 80 6D 0 -0.00016 -0.00252 0.00000 0.00072 -0.00175 81 6D+1 0.00000 0.00000 0.01093 0.00000 0.00000 82 6D-1 0.00279 0.00080 0.00000 -0.00624 -0.00160 83 6D+2 0.00195 0.00066 0.00000 -0.00204 -0.00138 84 6D-2 0.00000 0.00000 -0.00574 0.00000 0.00000 85 7 H 1S -0.00506 0.02857 0.00000 0.00000 0.00422 86 2S -0.00326 0.00589 0.00000 0.00000 0.00671 87 3PX 0.00000 0.00000 -0.00367 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00174 0.00000 89 3PZ 0.00019 0.00424 0.00000 0.00000 0.00017 90 8 H 1S 0.15121 0.13860 0.00000 0.00000 0.33333 91 2S 0.02591 0.02758 0.00000 0.00000 0.12389 92 3PX 0.00000 0.00000 0.01174 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00969 0.00000 94 3PZ -0.01965 -0.01688 0.00000 0.00000 -0.02210 95 9 H 1S -0.03763 -0.07417 0.00000 -0.06315 0.01398 96 2S -0.01979 -0.02897 0.00000 -0.04387 -0.00366 97 3PX 0.00000 0.00000 0.00708 0.00000 0.00000 98 3PY -0.00135 0.00229 0.00000 -0.00407 0.00142 99 3PZ 0.00262 0.00384 0.00000 0.00327 -0.00500 100 10 H 1S -0.03763 -0.07417 0.00000 0.06315 0.01398 101 2S -0.01979 -0.02897 0.00000 0.04387 -0.00366 102 3PX 0.00000 0.00000 0.00708 0.00000 0.00000 103 3PY 0.00135 -0.00229 0.00000 -0.00407 -0.00142 104 3PZ 0.00262 0.00384 0.00000 -0.00327 -0.00500 21 22 23 24 25 21 5PX 0.19800 22 5PY 0.00000 0.10510 23 5PZ 0.00000 0.00000 0.05535 24 6D 0 0.00000 0.00000 0.00567 0.00224 25 6D+1 -0.01353 0.00000 0.00000 0.00000 0.00106 26 6D-1 0.00000 -0.01182 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00570 0.00148 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00620 0.01465 0.00209 0.00000 30 2S 0.00000 0.02276 -0.02910 -0.00515 0.00000 31 3S 0.00000 0.00812 -0.01078 -0.00644 0.00000 32 4PX 0.14734 0.00000 0.00000 0.00000 -0.01220 33 4PY 0.00000 -0.10100 0.06539 -0.00300 0.00000 34 4PZ 0.00000 0.08615 -0.02742 -0.01708 0.00000 35 5PX 0.09432 0.00000 0.00000 0.00000 -0.00755 36 5PY 0.00000 -0.03593 0.01353 -0.00084 0.00000 37 5PZ 0.00000 -0.01207 -0.00506 -0.00510 0.00000 38 6D 0 0.00000 0.00003 0.00718 0.00211 0.00000 39 6D+1 0.01046 0.00000 0.00000 0.00000 -0.00037 40 6D-1 0.00000 -0.01523 -0.00025 -0.00065 0.00000 41 6D+2 0.00000 0.00005 0.00498 0.00098 0.00000 42 6D-2 -0.01554 0.00000 0.00000 0.00000 0.00117 43 4 C 1S 0.00000 0.00620 0.01465 0.00209 0.00000 44 2S 0.00000 -0.02276 -0.02910 -0.00515 0.00000 45 3S 0.00000 -0.00812 -0.01078 -0.00644 0.00000 46 4PX 0.14734 0.00000 0.00000 0.00000 -0.01220 47 4PY 0.00000 -0.10100 -0.06539 0.00300 0.00000 48 4PZ 0.00000 -0.08615 -0.02742 -0.01708 0.00000 49 5PX 0.09432 0.00000 0.00000 0.00000 -0.00755 50 5PY 0.00000 -0.03593 -0.01353 0.00084 0.00000 51 5PZ 0.00000 0.01207 -0.00506 -0.00510 0.00000 52 6D 0 0.00000 -0.00003 0.00718 0.00211 0.00000 53 6D+1 0.01046 0.00000 0.00000 0.00000 -0.00037 54 6D-1 0.00000 -0.01523 0.00025 0.00065 0.00000 55 6D+2 0.00000 -0.00005 0.00498 0.00098 0.00000 56 6D-2 0.01554 0.00000 0.00000 0.00000 -0.00117 57 5 N 1S 0.00000 -0.00332 0.00125 -0.00215 0.00000 58 2S 0.00000 0.01428 0.00757 0.00400 0.00000 59 3S 0.00000 0.01494 0.01034 0.00351 0.00000 60 4PX -0.04339 0.00000 0.00000 0.00000 -0.00176 61 4PY 0.00000 0.09279 0.01870 0.00102 0.00000 62 4PZ 0.00000 -0.07021 0.01643 0.01267 0.00000 63 5PX -0.04258 0.00000 0.00000 0.00000 -0.00030 64 5PY 0.00000 0.08251 0.00811 -0.00080 0.00000 65 5PZ 0.00000 -0.05346 0.01089 0.00731 0.00000 66 6D 0 0.00000 -0.00207 0.00017 0.00069 0.00000 67 6D+1 0.00810 0.00000 0.00000 0.00000 -0.00066 68 6D-1 0.00000 -0.00031 0.00056 -0.00054 0.00000 69 6D+2 0.00000 0.00372 0.00130 0.00017 0.00000 70 6D-2 0.00635 0.00000 0.00000 0.00000 -0.00005 71 6 N 1S 0.00000 0.00332 0.00125 -0.00215 0.00000 72 2S 0.00000 -0.01428 0.00757 0.00400 0.00000 73 3S 0.00000 -0.01494 0.01034 0.00351 0.00000 74 4PX -0.04339 0.00000 0.00000 0.00000 -0.00176 75 4PY 0.00000 0.09279 -0.01870 -0.00102 0.00000 76 4PZ 0.00000 0.07021 0.01643 0.01267 0.00000 77 5PX -0.04258 0.00000 0.00000 0.00000 -0.00030 78 5PY 0.00000 0.08251 -0.00811 0.00080 0.00000 79 5PZ 0.00000 0.05346 0.01089 0.00731 0.00000 80 6D 0 0.00000 0.00207 0.00017 0.00069 0.00000 81 6D+1 0.00810 0.00000 0.00000 0.00000 -0.00066 82 6D-1 0.00000 -0.00031 -0.00056 0.00054 0.00000 83 6D+2 0.00000 -0.00372 0.00130 0.00017 0.00000 84 6D-2 -0.00635 0.00000 0.00000 0.00000 0.00005 85 7 H 1S 0.00000 0.00000 -0.02120 0.00475 0.00000 86 2S 0.00000 0.00000 -0.00256 0.00290 0.00000 87 3PX -0.00369 0.00000 0.00000 0.00000 0.00009 88 3PY 0.00000 -0.00271 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.00217 0.00006 0.00000 90 8 H 1S 0.00000 0.00000 0.10269 0.01835 0.00000 91 2S 0.00000 0.00000 0.03693 0.00847 0.00000 92 3PX 0.00914 0.00000 0.00000 0.00000 -0.00064 93 3PY 0.00000 0.00392 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 -0.00625 -0.00101 0.00000 95 9 H 1S 0.00000 -0.04875 0.01512 -0.01252 0.00000 96 2S 0.00000 -0.02511 0.00296 -0.00445 0.00000 97 3PX 0.00524 0.00000 0.00000 0.00000 -0.00043 98 3PY 0.00000 -0.00085 -0.00030 0.00101 0.00000 99 3PZ 0.00000 0.00328 -0.00212 -0.00001 0.00000 100 10 H 1S 0.00000 0.04875 0.01512 -0.01252 0.00000 101 2S 0.00000 0.02511 0.00296 -0.00445 0.00000 102 3PX 0.00524 0.00000 0.00000 0.00000 -0.00043 103 3PY 0.00000 -0.00085 0.00030 -0.00101 0.00000 104 3PZ 0.00000 -0.00328 -0.00212 -0.00001 0.00000 26 27 28 29 30 26 6D-1 0.00325 27 6D+2 0.00000 0.00152 28 6D-2 0.00000 0.00000 0.00111 29 3 C 1S 0.00768 0.00515 0.00000 2.06192 30 2S -0.01606 -0.00907 0.00000 -0.11482 0.31310 31 3S -0.01091 -0.00588 0.00000 -0.10794 0.20171 32 4PX 0.00000 0.00000 0.01144 0.00000 0.00000 33 4PY 0.02142 0.00293 0.00000 0.00257 -0.01156 34 4PZ -0.00313 -0.01275 0.00000 -0.00494 0.00299 35 5PX 0.00000 0.00000 0.00848 0.00000 0.00000 36 5PY 0.00950 0.00020 0.00000 0.01392 -0.02774 37 5PZ 0.00069 -0.00414 0.00000 -0.01721 0.02473 38 6D 0 -0.00129 0.00150 0.00000 -0.00321 0.00852 39 6D+1 0.00000 0.00000 -0.00122 0.00000 0.00000 40 6D-1 0.00164 -0.00010 0.00000 0.00122 -0.00213 41 6D+2 -0.00003 0.00104 0.00000 0.00237 -0.00778 42 6D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 43 4 C 1S -0.00768 0.00515 0.00000 -0.00303 0.00607 44 2S 0.01606 -0.00907 0.00000 0.00607 -0.01276 45 3S 0.01091 -0.00588 0.00000 0.01425 -0.02183 46 4PX 0.00000 0.00000 -0.01144 0.00000 0.00000 47 4PY 0.02142 -0.00293 0.00000 0.01271 -0.02867 48 4PZ 0.00313 -0.01275 0.00000 0.00339 -0.01079 49 5PX 0.00000 0.00000 -0.00848 0.00000 0.00000 50 5PY 0.00950 -0.00020 0.00000 0.01205 -0.02153 51 5PZ -0.00069 -0.00414 0.00000 0.00342 -0.00470 52 6D 0 0.00129 0.00150 0.00000 0.00350 -0.00730 53 6D+1 0.00000 0.00000 0.00122 0.00000 0.00000 54 6D-1 0.00164 0.00010 0.00000 0.00122 -0.00275 55 6D+2 0.00003 0.00104 0.00000 0.00126 -0.00323 56 6D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 57 5 N 1S 0.00204 -0.00169 0.00000 0.01264 -0.02127 58 2S -0.00319 0.00342 0.00000 -0.02079 0.03430 59 3S -0.00153 0.00309 0.00000 -0.01931 0.01521 60 4PX 0.00000 0.00000 0.01507 0.00000 0.00000 61 4PY 0.00040 0.00297 0.00000 0.00439 -0.01553 62 4PZ -0.00675 0.00598 0.00000 -0.07640 0.16947 63 5PX 0.00000 0.00000 0.01196 0.00000 0.00000 64 5PY -0.00094 0.00114 0.00000 0.01089 -0.02813 65 5PZ -0.00226 0.00318 0.00000 -0.04292 0.08809 66 6D 0 -0.00056 0.00026 0.00000 -0.00819 0.01612 67 6D+1 0.00000 0.00000 0.00087 0.00000 0.00000 68 6D-1 0.00104 -0.00015 0.00000 0.00268 -0.00642 69 6D+2 -0.00008 0.00021 0.00000 0.00019 0.00052 70 6D-2 0.00000 0.00000 -0.00061 0.00000 0.00000 71 6 N 1S -0.00204 -0.00169 0.00000 -0.00197 0.00313 72 2S 0.00319 0.00342 0.00000 0.00460 -0.00654 73 3S 0.00153 0.00309 0.00000 -0.00548 0.00618 74 4PX 0.00000 0.00000 -0.01507 0.00000 0.00000 75 4PY 0.00040 -0.00297 0.00000 0.00777 -0.01863 76 4PZ 0.00675 0.00598 0.00000 0.00378 -0.00640 77 5PX 0.00000 0.00000 -0.01196 0.00000 0.00000 78 5PY -0.00094 -0.00114 0.00000 -0.00052 -0.00411 79 5PZ 0.00226 0.00318 0.00000 0.00173 -0.00161 80 6D 0 0.00056 0.00026 0.00000 -0.00047 0.00145 81 6D+1 0.00000 0.00000 -0.00087 0.00000 0.00000 82 6D-1 0.00104 0.00015 0.00000 0.00131 -0.00296 83 6D+2 0.00008 0.00021 0.00000 -0.00020 0.00064 84 6D-2 0.00000 0.00000 -0.00061 0.00000 0.00000 85 7 H 1S 0.00000 0.00181 0.00000 -0.00800 0.02518 86 2S 0.00000 0.00170 0.00000 0.00075 0.00332 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00003 0.00000 0.00000 -0.00035 0.00090 89 3PZ 0.00000 -0.00003 0.00000 -0.00033 0.00086 90 8 H 1S 0.00000 0.00757 0.00000 0.01443 -0.03518 91 2S 0.00000 0.00452 0.00000 0.00686 -0.01535 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00091 0.00000 0.00000 -0.00181 0.00366 94 3PZ 0.00000 -0.00003 0.00000 -0.00031 0.00043 95 9 H 1S 0.00765 -0.00849 0.00000 -0.08193 0.16240 96 2S 0.00458 -0.00249 0.00000 -0.01165 0.02724 97 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 98 3PY 0.00015 0.00083 0.00000 0.00967 -0.01796 99 3PZ -0.00011 0.00001 0.00000 0.00529 -0.00916 100 10 H 1S -0.00765 -0.00849 0.00000 -0.00767 0.01591 101 2S -0.00458 -0.00249 0.00000 -0.00404 0.00915 102 3PX 0.00000 0.00000 -0.00038 0.00000 0.00000 103 3PY 0.00015 -0.00083 0.00000 -0.00026 0.00024 104 3PZ 0.00011 0.00001 0.00000 -0.00037 0.00066 31 32 33 34 35 31 3S 0.15695 32 4PX 0.00000 0.26144 33 4PY 0.02089 0.00000 0.41943 34 4PZ 0.02365 0.00000 -0.00856 0.40452 35 5PX 0.00000 0.17511 0.00000 0.00000 0.11879 36 5PY -0.01946 0.00000 0.13098 0.01862 0.00000 37 5PZ 0.02147 0.00000 0.03949 0.08487 0.00000 38 6D 0 0.00236 0.00000 -0.00316 -0.03455 0.00000 39 6D+1 0.00000 -0.01032 0.00000 0.00000 -0.00720 40 6D-1 -0.00079 0.00000 0.02498 -0.00697 0.00000 41 6D+2 -0.00534 0.00000 0.00243 -0.01286 0.00000 42 6D-2 0.00000 -0.01482 0.00000 0.00000 -0.00943 43 4 C 1S 0.01425 0.00000 -0.01271 0.00339 0.00000 44 2S -0.02183 0.00000 0.02867 -0.01079 0.00000 45 3S -0.00261 0.00000 0.05126 0.01661 0.00000 46 4PX 0.00000 0.02552 0.00000 0.00000 0.00019 47 4PY -0.05126 0.00000 0.04710 -0.01727 0.00000 48 4PZ 0.01661 0.00000 0.01727 -0.00090 0.00000 49 5PX 0.00000 0.00019 0.00000 0.00000 -0.01090 50 5PY -0.01547 0.00000 0.04470 -0.00111 0.00000 51 5PZ -0.00615 0.00000 -0.00337 0.02286 0.00000 52 6D 0 -0.00721 0.00000 0.01174 -0.00730 0.00000 53 6D+1 0.00000 0.01492 0.00000 0.00000 0.01151 54 6D-1 0.00023 0.00000 0.00411 -0.00561 0.00000 55 6D+2 -0.00178 0.00000 0.00808 -0.00401 0.00000 56 6D-2 0.00000 0.01174 0.00000 0.00000 0.00715 57 5 N 1S 0.01087 0.00000 0.00140 0.05834 0.00000 58 2S -0.01292 0.00000 -0.00174 -0.11611 0.00000 59 3S -0.02069 0.00000 -0.00336 -0.09429 0.00000 60 4PX 0.00000 0.19785 0.00000 0.00000 0.13312 61 4PY 0.01407 0.00000 0.01215 0.02140 0.00000 62 4PZ 0.10396 0.00000 -0.00102 -0.33850 0.00000 63 5PX 0.00000 0.14239 0.00000 0.00000 0.09735 64 5PY -0.00814 0.00000 -0.01457 0.05053 0.00000 65 5PZ 0.04987 0.00000 0.02002 -0.18504 0.00000 66 6D 0 0.01079 0.00000 0.00072 -0.02026 0.00000 67 6D+1 0.00000 0.01662 0.00000 0.00000 0.01135 68 6D-1 -0.00401 0.00000 0.01399 0.01246 0.00000 69 6D+2 0.00279 0.00000 -0.00084 -0.00102 0.00000 70 6D-2 0.00000 -0.00764 0.00000 0.00000 -0.00478 71 6 N 1S 0.00825 0.00000 -0.00333 -0.00382 0.00000 72 2S -0.00423 0.00000 0.00627 0.00636 0.00000 73 3S 0.00999 0.00000 -0.00311 0.01482 0.00000 74 4PX 0.00000 -0.11282 0.00000 0.00000 -0.09723 75 4PY -0.07607 0.00000 0.01517 0.02190 0.00000 76 4PZ -0.03794 0.00000 0.02027 -0.01182 0.00000 77 5PX 0.00000 -0.10420 0.00000 0.00000 -0.08549 78 5PY -0.04670 0.00000 0.00386 0.00809 0.00000 79 5PZ -0.02888 0.00000 0.01074 -0.00968 0.00000 80 6D 0 0.00101 0.00000 -0.00045 -0.00202 0.00000 81 6D+1 0.00000 -0.00133 0.00000 0.00000 -0.00196 82 6D-1 -0.00404 0.00000 0.00339 0.00078 0.00000 83 6D+2 0.00409 0.00000 -0.00053 -0.00101 0.00000 84 6D-2 0.00000 -0.00501 0.00000 0.00000 -0.00459 85 7 H 1S 0.00295 0.00000 -0.00066 -0.04751 0.00000 86 2S -0.00108 0.00000 -0.00512 -0.02769 0.00000 87 3PX 0.00000 -0.00012 0.00000 0.00000 -0.00040 88 3PY 0.00086 0.00000 0.00001 -0.00194 0.00000 89 3PZ -0.00087 0.00000 0.00081 0.00017 0.00000 90 8 H 1S -0.05536 0.00000 0.03389 -0.04105 0.00000 91 2S -0.02602 0.00000 0.01527 -0.04463 0.00000 92 3PX 0.00000 0.00709 0.00000 0.00000 0.00450 93 3PY 0.00244 0.00000 -0.00680 0.00129 0.00000 94 3PZ 0.00296 0.00000 0.00063 -0.00270 0.00000 95 9 H 1S 0.13388 0.00000 0.31040 0.14621 0.00000 96 2S 0.02844 0.00000 0.10398 0.04425 0.00000 97 3PX 0.00000 0.00886 0.00000 0.00000 0.00593 98 3PY -0.01361 0.00000 -0.01689 -0.01441 0.00000 99 3PZ -0.00637 0.00000 -0.01291 0.00332 0.00000 100 10 H 1S 0.03126 0.00000 -0.03096 0.01724 0.00000 101 2S 0.01463 0.00000 -0.02353 0.01554 0.00000 102 3PX 0.00000 0.00109 0.00000 0.00000 0.00017 103 3PY 0.00194 0.00000 0.00030 -0.00029 0.00000 104 3PZ 0.00052 0.00000 -0.00050 0.00061 0.00000 36 37 38 39 40 36 5PY 0.05198 37 5PZ 0.01973 0.03972 38 6D 0 -0.00413 -0.00819 0.00476 39 6D+1 0.00000 0.00000 0.00000 0.00279 40 6D-1 0.00950 0.00761 -0.00073 0.00000 0.00548 41 6D+2 0.00007 -0.00398 0.00155 0.00000 -0.00016 42 6D-2 0.00000 0.00000 0.00000 -0.00038 0.00000 43 4 C 1S -0.01205 0.00342 0.00350 0.00000 -0.00122 44 2S 0.02153 -0.00470 -0.00730 0.00000 0.00275 45 3S 0.01547 -0.00615 -0.00721 0.00000 -0.00023 46 4PX 0.00000 0.00000 0.00000 0.01492 0.00000 47 4PY 0.04470 0.00337 -0.01174 0.00000 0.00411 48 4PZ 0.00111 0.02286 -0.00730 0.00000 0.00561 49 5PX 0.00000 0.00000 0.00000 0.01151 0.00000 50 5PY 0.02065 0.00033 -0.00495 0.00000 0.00229 51 5PZ -0.00033 0.00202 -0.00204 0.00000 -0.00141 52 6D 0 0.00495 -0.00204 0.00112 0.00000 0.00015 53 6D+1 0.00000 0.00000 0.00000 0.00009 0.00000 54 6D-1 0.00229 0.00141 -0.00015 0.00000 0.00006 55 6D+2 0.00235 -0.00063 0.00081 0.00000 0.00026 56 6D-2 0.00000 0.00000 0.00000 0.00071 0.00000 57 5 N 1S -0.00210 0.01273 -0.01332 0.00000 0.00391 58 2S -0.00224 -0.03881 0.02470 0.00000 -0.00924 59 3S -0.00220 -0.04016 0.02307 0.00000 -0.01335 60 4PX 0.00000 0.00000 0.00000 -0.03102 0.00000 61 4PY -0.02431 -0.08410 0.00360 0.00000 -0.04288 62 4PZ -0.03690 -0.04867 0.02870 0.00000 0.00987 63 5PX 0.00000 0.00000 0.00000 -0.02366 0.00000 64 5PY -0.01902 -0.05489 0.00111 0.00000 -0.03165 65 5PZ -0.00767 -0.01319 0.01407 0.00000 0.01243 66 6D 0 -0.00287 -0.00490 0.00201 0.00000 -0.00064 67 6D+1 0.00000 0.00000 0.00000 -0.00079 0.00000 68 6D-1 0.00656 0.00301 -0.00112 0.00000 0.00041 69 6D+2 -0.00248 -0.00471 0.00019 0.00000 -0.00224 70 6D-2 0.00000 0.00000 0.00000 0.00199 0.00000 71 6 N 1S -0.00597 -0.00240 -0.00067 0.00000 0.00184 72 2S 0.00745 0.00678 0.00153 0.00000 -0.00347 73 3S 0.00055 0.00665 0.00265 0.00000 -0.00733 74 4PX 0.00000 0.00000 0.00000 0.00221 0.00000 75 4PY 0.02185 -0.02352 -0.00139 0.00000 -0.00369 76 4PZ 0.01707 -0.02467 0.00274 0.00000 0.00042 77 5PX 0.00000 0.00000 0.00000 0.00272 0.00000 78 5PY 0.00972 -0.02579 0.00079 0.00000 -0.00528 79 5PZ 0.01136 -0.01570 0.00243 0.00000 0.00064 80 6D 0 -0.00009 -0.00197 -0.00001 0.00000 -0.00041 81 6D+1 0.00000 0.00000 0.00000 0.00113 0.00000 82 6D-1 0.00228 -0.00044 -0.00031 0.00000 0.00032 83 6D+2 -0.00140 0.00015 0.00001 0.00000 -0.00018 84 6D-2 0.00000 0.00000 0.00000 -0.00064 0.00000 85 7 H 1S 0.01599 -0.01528 -0.00029 0.00000 -0.00338 86 2S 0.00104 -0.00995 0.00125 0.00000 -0.00173 87 3PX 0.00000 0.00000 0.00000 -0.00062 0.00000 88 3PY 0.00010 0.00116 0.00017 0.00000 0.00065 89 3PZ 0.00232 0.00005 -0.00023 0.00000 -0.00028 90 8 H 1S 0.02141 -0.00256 0.01574 0.00000 -0.00853 91 2S 0.00879 -0.00667 0.00773 0.00000 -0.00046 92 3PX 0.00000 0.00000 0.00000 0.00044 0.00000 93 3PY -0.00285 -0.00041 0.00033 0.00000 -0.00056 94 3PZ -0.00108 -0.00118 -0.00065 0.00000 0.00106 95 9 H 1S 0.09500 0.08489 -0.01268 0.00000 0.02036 96 2S 0.03344 0.02710 -0.00548 0.00000 0.00834 97 3PX 0.00000 0.00000 0.00000 -0.00031 0.00000 98 3PY -0.00450 -0.00557 0.00078 0.00000 -0.00033 99 3PZ -0.00332 -0.00189 -0.00056 0.00000 -0.00095 100 10 H 1S -0.02685 0.00019 0.00136 0.00000 -0.00113 101 2S -0.01515 -0.00015 0.00023 0.00000 -0.00140 102 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 103 3PY -0.00065 0.00050 -0.00013 0.00000 0.00016 104 3PZ 0.00018 0.00077 -0.00032 0.00000 0.00014 41 42 43 44 45 41 6D+2 0.00102 42 6D-2 0.00000 0.00133 43 4 C 1S 0.00126 0.00000 2.06192 44 2S -0.00323 0.00000 -0.11482 0.31310 45 3S -0.00178 0.00000 -0.10794 0.20171 0.15695 46 4PX 0.00000 -0.01174 0.00000 0.00000 0.00000 47 4PY -0.00808 0.00000 -0.00257 0.01156 -0.02089 48 4PZ -0.00401 0.00000 -0.00494 0.00299 0.02365 49 5PX 0.00000 -0.00715 0.00000 0.00000 0.00000 50 5PY -0.00235 0.00000 -0.01392 0.02774 0.01946 51 5PZ -0.00063 0.00000 -0.01721 0.02473 0.02147 52 6D 0 0.00081 0.00000 -0.00321 0.00852 0.00236 53 6D+1 0.00000 -0.00071 0.00000 0.00000 0.00000 54 6D-1 -0.00026 0.00000 -0.00122 0.00213 0.00079 55 6D+2 0.00061 0.00000 0.00237 -0.00778 -0.00534 56 6D-2 0.00000 -0.00129 0.00000 0.00000 0.00000 57 5 N 1S -0.00362 0.00000 -0.00197 0.00313 0.00825 58 2S 0.00701 0.00000 0.00460 -0.00654 -0.00423 59 3S 0.00685 0.00000 -0.00548 0.00618 0.00999 60 4PX 0.00000 -0.00242 0.00000 0.00000 0.00000 61 4PY 0.00359 0.00000 -0.00777 0.01863 0.07607 62 4PZ 0.00513 0.00000 0.00378 -0.00640 -0.03794 63 5PX 0.00000 -0.00084 0.00000 0.00000 0.00000 64 5PY 0.00218 0.00000 0.00052 0.00411 0.04670 65 5PZ 0.00251 0.00000 0.00173 -0.00161 -0.02888 66 6D 0 0.00028 0.00000 -0.00047 0.00145 0.00101 67 6D+1 0.00000 -0.00084 0.00000 0.00000 0.00000 68 6D-1 -0.00007 0.00000 -0.00131 0.00296 0.00404 69 6D+2 0.00015 0.00000 -0.00020 0.00064 0.00409 70 6D-2 0.00000 -0.00011 0.00000 0.00000 0.00000 71 6 N 1S -0.00069 0.00000 0.01264 -0.02127 0.01087 72 2S 0.00124 0.00000 -0.02079 0.03430 -0.01292 73 3S 0.00100 0.00000 -0.01931 0.01521 -0.02069 74 4PX 0.00000 0.00163 0.00000 0.00000 0.00000 75 4PY 0.00011 0.00000 -0.00439 0.01553 -0.01407 76 4PZ 0.00188 0.00000 -0.07640 0.16947 0.10396 77 5PX 0.00000 0.00237 0.00000 0.00000 0.00000 78 5PY 0.00089 0.00000 -0.01089 0.02813 0.00814 79 5PZ 0.00166 0.00000 -0.04292 0.08809 0.04987 80 6D 0 0.00005 0.00000 -0.00819 0.01612 0.01079 81 6D+1 0.00000 -0.00060 0.00000 0.00000 0.00000 82 6D-1 -0.00022 0.00000 -0.00268 0.00642 0.00401 83 6D+2 -0.00001 0.00000 0.00019 0.00052 0.00279 84 6D-2 0.00000 0.00027 0.00000 0.00000 0.00000 85 7 H 1S 0.00254 0.00000 -0.00800 0.02518 0.00295 86 2S 0.00128 0.00000 0.00075 0.00332 -0.00108 87 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 0.00035 -0.00090 -0.00086 89 3PZ 0.00018 0.00000 -0.00033 0.00086 -0.00087 90 8 H 1S 0.00709 0.00000 0.01443 -0.03518 -0.05536 91 2S 0.00371 0.00000 0.00686 -0.01535 -0.02602 92 3PX 0.00000 -0.00073 0.00000 0.00000 0.00000 93 3PY 0.00003 0.00000 0.00181 -0.00366 -0.00244 94 3PZ -0.00014 0.00000 -0.00031 0.00043 0.00296 95 9 H 1S -0.00834 0.00000 -0.00767 0.01591 0.03126 96 2S -0.00259 0.00000 -0.00404 0.00915 0.01463 97 3PX 0.00000 -0.00052 0.00000 0.00000 0.00000 98 3PY 0.00076 0.00000 0.00026 -0.00024 -0.00194 99 3PZ 0.00001 0.00000 -0.00037 0.00066 0.00052 100 10 H 1S 0.00224 0.00000 -0.08193 0.16240 0.13388 101 2S 0.00047 0.00000 -0.01165 0.02724 0.02844 102 3PX 0.00000 -0.00042 0.00000 0.00000 0.00000 103 3PY 0.00003 0.00000 -0.00967 0.01796 0.01361 104 3PZ -0.00029 0.00000 0.00529 -0.00916 -0.00637 46 47 48 49 50 46 4PX 0.26144 47 4PY 0.00000 0.41943 48 4PZ 0.00000 0.00856 0.40452 49 5PX 0.17511 0.00000 0.00000 0.11879 50 5PY 0.00000 0.13098 -0.01862 0.00000 0.05198 51 5PZ 0.00000 -0.03949 0.08487 0.00000 -0.01973 52 6D 0 0.00000 0.00316 -0.03455 0.00000 0.00413 53 6D+1 -0.01032 0.00000 0.00000 -0.00720 0.00000 54 6D-1 0.00000 0.02498 0.00697 0.00000 0.00950 55 6D+2 0.00000 -0.00243 -0.01286 0.00000 -0.00007 56 6D-2 0.01482 0.00000 0.00000 0.00943 0.00000 57 5 N 1S 0.00000 0.00333 -0.00382 0.00000 0.00597 58 2S 0.00000 -0.00627 0.00636 0.00000 -0.00745 59 3S 0.00000 0.00311 0.01482 0.00000 -0.00055 60 4PX -0.11282 0.00000 0.00000 -0.09723 0.00000 61 4PY 0.00000 0.01517 -0.02190 0.00000 0.02185 62 4PZ 0.00000 -0.02027 -0.01182 0.00000 -0.01707 63 5PX -0.10420 0.00000 0.00000 -0.08549 0.00000 64 5PY 0.00000 0.00386 -0.00809 0.00000 0.00972 65 5PZ 0.00000 -0.01074 -0.00968 0.00000 -0.01136 66 6D 0 0.00000 0.00045 -0.00202 0.00000 0.00009 67 6D+1 -0.00133 0.00000 0.00000 -0.00196 0.00000 68 6D-1 0.00000 0.00339 -0.00078 0.00000 0.00228 69 6D+2 0.00000 0.00053 -0.00101 0.00000 0.00140 70 6D-2 0.00501 0.00000 0.00000 0.00459 0.00000 71 6 N 1S 0.00000 -0.00140 0.05834 0.00000 0.00210 72 2S 0.00000 0.00174 -0.11611 0.00000 0.00224 73 3S 0.00000 0.00336 -0.09429 0.00000 0.00220 74 4PX 0.19785 0.00000 0.00000 0.13312 0.00000 75 4PY 0.00000 0.01215 -0.02140 0.00000 -0.02431 76 4PZ 0.00000 0.00102 -0.33850 0.00000 0.03690 77 5PX 0.14239 0.00000 0.00000 0.09735 0.00000 78 5PY 0.00000 -0.01457 -0.05053 0.00000 -0.01902 79 5PZ 0.00000 -0.02002 -0.18504 0.00000 0.00767 80 6D 0 0.00000 -0.00072 -0.02026 0.00000 0.00287 81 6D+1 0.01662 0.00000 0.00000 0.01135 0.00000 82 6D-1 0.00000 0.01399 -0.01246 0.00000 0.00656 83 6D+2 0.00000 0.00084 -0.00102 0.00000 0.00248 84 6D-2 0.00764 0.00000 0.00000 0.00478 0.00000 85 7 H 1S 0.00000 0.00066 -0.04751 0.00000 -0.01599 86 2S 0.00000 0.00512 -0.02769 0.00000 -0.00104 87 3PX -0.00012 0.00000 0.00000 -0.00040 0.00000 88 3PY 0.00000 0.00001 0.00194 0.00000 0.00010 89 3PZ 0.00000 -0.00081 0.00017 0.00000 -0.00232 90 8 H 1S 0.00000 -0.03389 -0.04105 0.00000 -0.02141 91 2S 0.00000 -0.01527 -0.04463 0.00000 -0.00879 92 3PX 0.00709 0.00000 0.00000 0.00450 0.00000 93 3PY 0.00000 -0.00680 -0.00129 0.00000 -0.00285 94 3PZ 0.00000 -0.00063 -0.00270 0.00000 0.00108 95 9 H 1S 0.00000 0.03096 0.01724 0.00000 0.02685 96 2S 0.00000 0.02353 0.01554 0.00000 0.01515 97 3PX 0.00109 0.00000 0.00000 0.00017 0.00000 98 3PY 0.00000 0.00030 0.00029 0.00000 -0.00065 99 3PZ 0.00000 0.00050 0.00061 0.00000 -0.00018 100 10 H 1S 0.00000 -0.31040 0.14621 0.00000 -0.09500 101 2S 0.00000 -0.10398 0.04425 0.00000 -0.03344 102 3PX 0.00886 0.00000 0.00000 0.00593 0.00000 103 3PY 0.00000 -0.01689 0.01441 0.00000 -0.00450 104 3PZ 0.00000 0.01291 0.00332 0.00000 0.00332 51 52 53 54 55 51 5PZ 0.03972 52 6D 0 -0.00819 0.00476 53 6D+1 0.00000 0.00000 0.00279 54 6D-1 -0.00761 0.00073 0.00000 0.00548 55 6D+2 -0.00398 0.00155 0.00000 0.00016 0.00102 56 6D-2 0.00000 0.00000 0.00038 0.00000 0.00000 57 5 N 1S -0.00240 -0.00067 0.00000 -0.00184 -0.00069 58 2S 0.00678 0.00153 0.00000 0.00347 0.00124 59 3S 0.00665 0.00265 0.00000 0.00733 0.00100 60 4PX 0.00000 0.00000 0.00221 0.00000 0.00000 61 4PY 0.02352 0.00139 0.00000 -0.00369 -0.00011 62 4PZ -0.02467 0.00274 0.00000 -0.00042 0.00188 63 5PX 0.00000 0.00000 0.00272 0.00000 0.00000 64 5PY 0.02579 -0.00079 0.00000 -0.00528 -0.00089 65 5PZ -0.01570 0.00243 0.00000 -0.00064 0.00166 66 6D 0 -0.00197 -0.00001 0.00000 0.00041 0.00005 67 6D+1 0.00000 0.00000 0.00113 0.00000 0.00000 68 6D-1 0.00044 0.00031 0.00000 0.00032 0.00022 69 6D+2 0.00015 0.00001 0.00000 0.00018 -0.00001 70 6D-2 0.00000 0.00000 0.00064 0.00000 0.00000 71 6 N 1S 0.01273 -0.01332 0.00000 -0.00391 -0.00362 72 2S -0.03881 0.02470 0.00000 0.00924 0.00701 73 3S -0.04016 0.02307 0.00000 0.01335 0.00685 74 4PX 0.00000 0.00000 -0.03102 0.00000 0.00000 75 4PY 0.08410 -0.00360 0.00000 -0.04288 -0.00359 76 4PZ -0.04867 0.02870 0.00000 -0.00987 0.00513 77 5PX 0.00000 0.00000 -0.02366 0.00000 0.00000 78 5PY 0.05489 -0.00111 0.00000 -0.03165 -0.00218 79 5PZ -0.01319 0.01407 0.00000 -0.01243 0.00251 80 6D 0 -0.00490 0.00201 0.00000 0.00064 0.00028 81 6D+1 0.00000 0.00000 -0.00079 0.00000 0.00000 82 6D-1 -0.00301 0.00112 0.00000 0.00041 0.00007 83 6D+2 -0.00471 0.00019 0.00000 0.00224 0.00015 84 6D-2 0.00000 0.00000 -0.00199 0.00000 0.00000 85 7 H 1S -0.01528 -0.00029 0.00000 0.00338 0.00254 86 2S -0.00995 0.00125 0.00000 0.00173 0.00128 87 3PX 0.00000 0.00000 -0.00062 0.00000 0.00000 88 3PY -0.00116 -0.00017 0.00000 0.00065 0.00001 89 3PZ 0.00005 -0.00023 0.00000 0.00028 0.00018 90 8 H 1S -0.00256 0.01574 0.00000 0.00853 0.00709 91 2S -0.00667 0.00773 0.00000 0.00046 0.00371 92 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 93 3PY 0.00041 -0.00033 0.00000 -0.00056 -0.00003 94 3PZ -0.00118 -0.00065 0.00000 -0.00106 -0.00014 95 9 H 1S 0.00019 0.00136 0.00000 0.00113 0.00224 96 2S -0.00015 0.00023 0.00000 0.00140 0.00047 97 3PX 0.00000 0.00000 0.00052 0.00000 0.00000 98 3PY -0.00050 0.00013 0.00000 0.00016 -0.00003 99 3PZ 0.00077 -0.00032 0.00000 -0.00014 -0.00029 100 10 H 1S 0.08489 -0.01268 0.00000 -0.02036 -0.00834 101 2S 0.02710 -0.00548 0.00000 -0.00834 -0.00259 102 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 103 3PY 0.00557 -0.00078 0.00000 -0.00033 -0.00076 104 3PZ -0.00189 -0.00056 0.00000 0.00095 0.00001 56 57 58 59 60 56 6D-2 0.00133 57 5 N 1S 0.00000 2.07730 58 2S 0.00000 -0.14967 0.38727 59 3S 0.00000 -0.20748 0.39867 0.42252 60 4PX -0.00163 0.00000 0.00000 0.00000 0.37945 61 4PY 0.00000 -0.03844 0.09475 0.13751 0.00000 62 4PZ 0.00000 0.02483 -0.05983 -0.10008 0.00000 63 5PX -0.00237 0.00000 0.00000 0.00000 0.28397 64 5PY 0.00000 -0.03563 0.10074 0.13318 0.00000 65 5PZ 0.00000 0.02441 -0.06811 -0.09793 0.00000 66 6D 0 0.00000 -0.00184 0.00431 0.00290 0.00000 67 6D+1 0.00060 0.00000 0.00000 0.00000 0.01362 68 6D-1 0.00000 -0.00300 0.00733 0.00865 0.00000 69 6D+2 0.00000 0.00042 -0.00074 0.00134 0.00000 70 6D-2 0.00027 0.00000 0.00000 0.00000 -0.02308 71 6 N 1S 0.00000 0.00075 -0.00123 -0.01438 0.00000 72 2S 0.00000 -0.00123 0.00312 0.02773 0.00000 73 3S 0.00000 -0.01438 0.02773 0.05961 0.00000 74 4PX 0.00242 0.00000 0.00000 0.00000 -0.02966 75 4PY 0.00000 0.01026 -0.01934 -0.04878 0.00000 76 4PZ 0.00000 0.00495 -0.00887 -0.02174 0.00000 77 5PX 0.00084 0.00000 0.00000 0.00000 -0.04076 78 5PY 0.00000 0.00444 -0.00868 -0.03081 0.00000 79 5PZ 0.00000 0.00515 -0.01329 -0.02849 0.00000 80 6D 0 0.00000 0.00195 -0.00334 -0.00279 0.00000 81 6D+1 0.00084 0.00000 0.00000 0.00000 -0.01003 82 6D-1 0.00000 -0.00087 0.00159 0.00162 0.00000 83 6D+2 0.00000 0.00022 -0.00017 0.00147 0.00000 84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00643 85 7 H 1S 0.00000 0.01939 -0.04647 -0.06382 0.00000 86 2S 0.00000 0.00731 -0.01509 -0.01991 0.00000 87 3PX -0.00016 0.00000 0.00000 0.00000 0.00660 88 3PY 0.00000 -0.00160 0.00219 0.00190 0.00000 89 3PZ 0.00000 -0.00068 0.00047 -0.00033 0.00000 90 8 H 1S 0.00000 -0.00381 0.00732 0.01431 0.00000 91 2S 0.00000 -0.00084 -0.00180 -0.00623 0.00000 92 3PX 0.00073 0.00000 0.00000 0.00000 -0.00138 93 3PY 0.00000 -0.00062 0.00088 0.00051 0.00000 94 3PZ 0.00000 -0.00026 0.00030 -0.00106 0.00000 95 9 H 1S 0.00000 0.01749 -0.04196 -0.04878 0.00000 96 2S 0.00000 0.00867 -0.01674 -0.01756 0.00000 97 3PX 0.00042 0.00000 0.00000 0.00000 0.00634 98 3PY 0.00000 0.00003 0.00033 0.00033 0.00000 99 3PZ 0.00000 0.00180 -0.00228 -0.00130 0.00000 100 10 H 1S 0.00000 -0.00126 0.00141 0.00149 0.00000 101 2S 0.00000 0.00087 -0.00157 -0.00245 0.00000 102 3PX 0.00052 0.00000 0.00000 0.00000 -0.00388 103 3PY 0.00000 -0.00058 0.00081 0.00179 0.00000 104 3PZ 0.00000 0.00007 -0.00022 -0.00023 0.00000 61 62 63 64 65 61 4PY 0.56003 62 4PZ -0.08474 0.47310 63 5PX 0.00000 0.00000 0.21425 64 5PY 0.39036 -0.11977 0.00000 0.28627 65 5PZ -0.12338 0.27434 0.00000 -0.12243 0.17370 66 6D 0 0.01020 0.02679 0.00000 0.00311 0.01325 67 6D+1 0.00000 0.00000 0.01006 0.00000 0.00000 68 6D-1 0.00333 -0.02102 0.00000 0.00424 -0.01126 69 6D+2 0.02844 0.00122 0.00000 0.01845 -0.00315 70 6D-2 0.00000 0.00000 -0.01704 0.00000 0.00000 71 6 N 1S -0.01026 0.00495 0.00000 -0.00444 0.00515 72 2S 0.01934 -0.00887 0.00000 0.00868 -0.01329 73 3S 0.04878 -0.02174 0.00000 0.03081 -0.02849 74 4PX 0.00000 0.00000 -0.04076 0.00000 0.00000 75 4PY 0.10433 -0.00296 0.00000 0.09949 0.00367 76 4PZ 0.00296 0.00980 0.00000 -0.00671 0.01740 77 5PX 0.00000 0.00000 -0.04350 0.00000 0.00000 78 5PY 0.09949 0.00671 0.00000 0.08508 0.00503 79 5PZ -0.00367 0.01740 0.00000 -0.00503 0.02121 80 6D 0 0.00403 0.00313 0.00000 0.00047 0.00172 81 6D+1 0.00000 0.00000 -0.00870 0.00000 0.00000 82 6D-1 -0.00055 -0.00374 0.00000 -0.00016 -0.00178 83 6D+2 -0.00021 0.00018 0.00000 -0.00196 -0.00067 84 6D-2 0.00000 0.00000 0.00383 0.00000 0.00000 85 7 H 1S 0.01612 0.05734 0.00000 -0.01480 0.05141 86 2S 0.01184 0.02932 0.00000 -0.00139 0.02037 87 3PX 0.00000 0.00000 0.00472 0.00000 0.00000 88 3PY -0.00884 0.00110 0.00000 -0.00627 0.00142 89 3PZ 0.00084 -0.00216 0.00000 -0.00024 0.00029 90 8 H 1S -0.01770 0.04266 0.00000 -0.01678 0.03972 91 2S -0.02616 0.04509 0.00000 -0.02295 0.03510 92 3PX 0.00000 0.00000 -0.00154 0.00000 0.00000 93 3PY 0.00058 0.00101 0.00000 0.00089 0.00006 94 3PZ 0.00040 0.00078 0.00000 0.00007 -0.00045 95 9 H 1S -0.04777 -0.02837 0.00000 -0.04783 0.00499 96 2S -0.02404 -0.02079 0.00000 -0.02023 -0.00424 97 3PX 0.00000 0.00000 0.00454 0.00000 0.00000 98 3PY -0.00450 0.00334 0.00000 -0.00253 0.00182 99 3PZ 0.00379 -0.00783 0.00000 0.00405 -0.00529 100 10 H 1S 0.00685 0.00295 0.00000 0.01194 -0.00082 101 2S 0.00814 -0.00391 0.00000 0.01050 -0.00532 102 3PX 0.00000 0.00000 -0.00357 0.00000 0.00000 103 3PY -0.00058 0.00001 0.00000 -0.00057 -0.00012 104 3PZ -0.00147 -0.00073 0.00000 -0.00100 -0.00054 66 67 68 69 70 66 6D 0 0.00237 67 6D+1 0.00000 0.00109 68 6D-1 -0.00091 0.00000 0.00167 69 6D+2 0.00086 0.00000 -0.00019 0.00166 70 6D-2 0.00000 -0.00051 0.00000 0.00000 0.00162 71 6 N 1S 0.00195 0.00000 0.00087 0.00022 0.00000 72 2S -0.00334 0.00000 -0.00159 -0.00017 0.00000 73 3S -0.00279 0.00000 -0.00162 0.00147 0.00000 74 4PX 0.00000 -0.01003 0.00000 0.00000 -0.00643 75 4PY -0.00403 0.00000 -0.00055 0.00021 0.00000 76 4PZ 0.00313 0.00000 0.00374 0.00018 0.00000 77 5PX 0.00000 -0.00870 0.00000 0.00000 -0.00383 78 5PY -0.00047 0.00000 -0.00016 0.00196 0.00000 79 5PZ 0.00172 0.00000 0.00178 -0.00067 0.00000 80 6D 0 0.00067 0.00000 0.00015 0.00042 0.00000 81 6D+1 0.00000 -0.00027 0.00000 0.00000 0.00045 82 6D-1 -0.00015 0.00000 0.00035 -0.00006 0.00000 83 6D+2 0.00042 0.00000 0.00006 0.00034 0.00000 84 6D-2 0.00000 -0.00045 0.00000 0.00000 -0.00094 85 7 H 1S 0.01044 0.00000 0.00523 0.00211 0.00000 86 2S 0.00383 0.00000 0.00060 0.00134 0.00000 87 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00059 88 3PY 0.00000 0.00000 0.00004 -0.00041 0.00000 89 3PZ 0.00041 0.00000 0.00078 -0.00004 0.00000 90 8 H 1S -0.00043 0.00000 -0.00132 -0.00048 0.00000 91 2S 0.00103 0.00000 -0.00124 -0.00114 0.00000 92 3PX 0.00000 0.00039 0.00000 0.00000 0.00024 93 3PY 0.00010 0.00000 -0.00028 0.00005 0.00000 94 3PZ 0.00021 0.00000 0.00007 -0.00001 0.00000 95 9 H 1S 0.00066 0.00000 0.01151 -0.00349 0.00000 96 2S -0.00124 0.00000 0.00405 -0.00161 0.00000 97 3PX 0.00000 0.00056 0.00000 0.00000 -0.00023 98 3PY -0.00032 0.00000 -0.00074 -0.00015 0.00000 99 3PZ -0.00058 0.00000 -0.00016 0.00019 0.00000 100 10 H 1S -0.00065 0.00000 -0.00182 -0.00004 0.00000 101 2S -0.00068 0.00000 -0.00127 0.00027 0.00000 102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018 103 3PY 0.00003 0.00000 0.00002 -0.00001 0.00000 104 3PZ -0.00001 0.00000 -0.00001 -0.00003 0.00000 71 72 73 74 75 71 6 N 1S 2.07730 72 2S -0.14967 0.38727 73 3S -0.20748 0.39867 0.42252 74 4PX 0.00000 0.00000 0.00000 0.37945 75 4PY 0.03844 -0.09475 -0.13751 0.00000 0.56003 76 4PZ 0.02483 -0.05983 -0.10008 0.00000 0.08474 77 5PX 0.00000 0.00000 0.00000 0.28397 0.00000 78 5PY 0.03563 -0.10074 -0.13318 0.00000 0.39036 79 5PZ 0.02441 -0.06811 -0.09793 0.00000 0.12338 80 6D 0 -0.00184 0.00431 0.00290 0.00000 -0.01020 81 6D+1 0.00000 0.00000 0.00000 0.01362 0.00000 82 6D-1 0.00300 -0.00733 -0.00865 0.00000 0.00333 83 6D+2 0.00042 -0.00074 0.00134 0.00000 -0.02844 84 6D-2 0.00000 0.00000 0.00000 0.02308 0.00000 85 7 H 1S 0.01939 -0.04647 -0.06382 0.00000 -0.01612 86 2S 0.00731 -0.01509 -0.01991 0.00000 -0.01184 87 3PX 0.00000 0.00000 0.00000 0.00660 0.00000 88 3PY 0.00160 -0.00219 -0.00190 0.00000 -0.00884 89 3PZ -0.00068 0.00047 -0.00033 0.00000 -0.00084 90 8 H 1S -0.00381 0.00732 0.01431 0.00000 0.01770 91 2S -0.00084 -0.00180 -0.00623 0.00000 0.02616 92 3PX 0.00000 0.00000 0.00000 -0.00138 0.00000 93 3PY 0.00062 -0.00088 -0.00051 0.00000 0.00058 94 3PZ -0.00026 0.00030 -0.00106 0.00000 -0.00040 95 9 H 1S -0.00126 0.00141 0.00149 0.00000 -0.00685 96 2S 0.00087 -0.00157 -0.00245 0.00000 -0.00814 97 3PX 0.00000 0.00000 0.00000 -0.00388 0.00000 98 3PY 0.00058 -0.00081 -0.00179 0.00000 -0.00058 99 3PZ 0.00007 -0.00022 -0.00023 0.00000 0.00147 100 10 H 1S 0.01749 -0.04196 -0.04878 0.00000 0.04777 101 2S 0.00867 -0.01674 -0.01756 0.00000 0.02404 102 3PX 0.00000 0.00000 0.00000 0.00634 0.00000 103 3PY -0.00003 -0.00033 -0.00033 0.00000 -0.00450 104 3PZ 0.00180 -0.00228 -0.00130 0.00000 -0.00379 76 77 78 79 80 76 4PZ 0.47310 77 5PX 0.00000 0.21425 78 5PY 0.11977 0.00000 0.28627 79 5PZ 0.27434 0.00000 0.12243 0.17370 80 6D 0 0.02679 0.00000 -0.00311 0.01325 0.00237 81 6D+1 0.00000 0.01006 0.00000 0.00000 0.00000 82 6D-1 0.02102 0.00000 0.00424 0.01126 0.00091 83 6D+2 0.00122 0.00000 -0.01845 -0.00315 0.00086 84 6D-2 0.00000 0.01704 0.00000 0.00000 0.00000 85 7 H 1S 0.05734 0.00000 0.01480 0.05141 0.01044 86 2S 0.02932 0.00000 0.00139 0.02037 0.00383 87 3PX 0.00000 0.00472 0.00000 0.00000 0.00000 88 3PY -0.00110 0.00000 -0.00627 -0.00142 0.00000 89 3PZ -0.00216 0.00000 0.00024 0.00029 0.00041 90 8 H 1S 0.04266 0.00000 0.01678 0.03972 -0.00043 91 2S 0.04509 0.00000 0.02295 0.03510 0.00103 92 3PX 0.00000 -0.00154 0.00000 0.00000 0.00000 93 3PY -0.00101 0.00000 0.00089 -0.00006 -0.00010 94 3PZ 0.00078 0.00000 -0.00007 -0.00045 0.00021 95 9 H 1S 0.00295 0.00000 -0.01194 -0.00082 -0.00065 96 2S -0.00391 0.00000 -0.01050 -0.00532 -0.00068 97 3PX 0.00000 -0.00357 0.00000 0.00000 0.00000 98 3PY -0.00001 0.00000 -0.00057 0.00012 -0.00003 99 3PZ -0.00073 0.00000 0.00100 -0.00054 -0.00001 100 10 H 1S -0.02837 0.00000 0.04783 0.00499 0.00066 101 2S -0.02079 0.00000 0.02023 -0.00424 -0.00124 102 3PX 0.00000 0.00454 0.00000 0.00000 0.00000 103 3PY -0.00334 0.00000 -0.00253 -0.00182 0.00032 104 3PZ -0.00783 0.00000 -0.00405 -0.00529 -0.00058 81 82 83 84 85 81 6D+1 0.00109 82 6D-1 0.00000 0.00167 83 6D+2 0.00000 0.00019 0.00166 84 6D-2 0.00051 0.00000 0.00000 0.00162 85 7 H 1S 0.00000 -0.00523 0.00211 0.00000 0.39040 86 2S 0.00000 -0.00060 0.00134 0.00000 0.10596 87 3PX -0.00003 0.00000 0.00000 0.00059 0.00000 88 3PY 0.00000 0.00004 0.00041 0.00000 0.00000 89 3PZ 0.00000 -0.00078 -0.00004 0.00000 0.03130 90 8 H 1S 0.00000 0.00132 -0.00048 0.00000 0.01057 91 2S 0.00000 0.00124 -0.00114 0.00000 0.02109 92 3PX 0.00039 0.00000 0.00000 -0.00024 0.00000 93 3PY 0.00000 -0.00028 -0.00005 0.00000 0.00000 94 3PZ 0.00000 -0.00007 -0.00001 0.00000 0.00087 95 9 H 1S 0.00000 0.00182 -0.00004 0.00000 -0.01091 96 2S 0.00000 0.00127 0.00027 0.00000 -0.01866 97 3PX -0.00003 0.00000 0.00000 -0.00018 0.00000 98 3PY 0.00000 0.00002 0.00001 0.00000 -0.00029 99 3PZ 0.00000 0.00001 -0.00003 0.00000 -0.00108 100 10 H 1S 0.00000 -0.01151 -0.00349 0.00000 -0.01091 101 2S 0.00000 -0.00405 -0.00161 0.00000 -0.01866 102 3PX 0.00056 0.00000 0.00000 0.00023 0.00000 103 3PY 0.00000 -0.00074 0.00015 0.00000 0.00029 104 3PZ 0.00000 0.00016 0.00019 0.00000 -0.00108 86 87 88 89 90 86 2S 0.03084 87 3PX 0.00000 0.00027 88 3PY 0.00000 0.00000 0.00029 89 3PZ 0.00787 0.00000 0.00000 0.00281 90 8 H 1S 0.00838 0.00000 0.00000 0.00040 0.38153 91 2S 0.00925 0.00000 0.00000 0.00088 0.12880 92 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 94 3PZ 0.00016 0.00000 0.00000 0.00002 -0.03034 95 9 H 1S -0.01497 0.00000 0.00072 0.00058 -0.02399 96 2S -0.00872 0.00000 0.00045 -0.00102 -0.01957 97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 3PY 0.00084 0.00000 0.00007 -0.00016 0.00174 99 3PZ -0.00012 0.00000 -0.00011 -0.00007 -0.00281 100 10 H 1S -0.01497 0.00000 -0.00072 0.00058 -0.02399 101 2S -0.00872 0.00000 -0.00045 -0.00102 -0.01957 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PY -0.00084 0.00000 0.00007 0.00016 -0.00174 104 3PZ -0.00012 0.00000 0.00011 -0.00007 -0.00281 91 92 93 94 95 91 2S 0.05104 92 3PX 0.00000 0.00042 93 3PY 0.00000 0.00000 0.00027 94 3PZ -0.00899 0.00000 0.00000 0.00273 95 9 H 1S -0.01752 0.00000 -0.00316 0.00074 0.38735 96 2S -0.00988 0.00000 -0.00159 0.00124 0.11552 97 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 98 3PY 0.00191 0.00000 0.00002 0.00008 -0.02758 99 3PZ -0.00133 0.00000 0.00009 0.00012 -0.01378 100 10 H 1S -0.01752 0.00000 0.00316 0.00074 -0.01657 101 2S -0.00988 0.00000 0.00159 0.00124 -0.01041 102 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 103 3PY -0.00191 0.00000 0.00002 -0.00008 0.00022 104 3PZ -0.00133 0.00000 -0.00009 0.00012 0.00092 96 97 98 99 100 96 2S 0.03793 97 3PX 0.00000 0.00030 98 3PY -0.00736 0.00000 0.00233 99 3PZ -0.00374 0.00000 0.00095 0.00076 100 10 H 1S -0.01041 0.00000 -0.00022 0.00092 0.38735 101 2S -0.00507 0.00000 -0.00008 0.00071 0.11552 102 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 103 3PY 0.00008 0.00000 -0.00002 0.00002 0.02758 104 3PZ 0.00071 0.00000 -0.00002 0.00001 -0.01378 101 102 103 104 101 2S 0.03793 102 3PX 0.00000 0.00030 103 3PY 0.00736 0.00000 0.00233 104 3PZ -0.00374 0.00000 -0.00095 0.00076 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06060 2 2S -0.02399 0.32444 3 3S -0.01664 0.15065 0.12256 4 4PX 0.00000 0.00000 0.00000 0.26728 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39596 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09735 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01741 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 0.00000 0.00004 0.00000 0.00000 16 2S 0.00000 -0.00003 -0.00069 0.00000 0.00000 17 3S -0.00011 0.00123 0.00173 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 20 4PZ 0.00000 -0.00007 -0.00137 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.00302 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00109 23 5PZ -0.00037 0.00399 0.00290 0.00000 0.00000 24 6D 0 0.00000 -0.00003 -0.00019 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00016 0.00000 0.00000 30 2S 0.00000 -0.00012 -0.00220 0.00000 -0.00027 31 3S 0.00039 -0.00503 -0.00790 0.00000 -0.00088 32 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 33 4PY 0.00000 -0.00015 -0.00139 0.00000 -0.00010 34 4PZ 0.00000 -0.00053 -0.00385 0.00000 -0.00085 35 5PX 0.00000 0.00000 0.00000 -0.00086 0.00000 36 5PY 0.00052 -0.00541 -0.00658 0.00000 -0.00028 37 5PZ 0.00051 -0.00678 -0.00911 0.00000 -0.00542 38 6D 0 0.00000 -0.00009 -0.00030 0.00000 -0.00010 39 6D+1 0.00000 0.00000 0.00000 0.00027 0.00000 40 6D-1 0.00000 0.00043 0.00054 0.00000 0.00046 41 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00000 43 4 C 1S 0.00000 0.00000 0.00016 0.00000 0.00000 44 2S 0.00000 -0.00012 -0.00220 0.00000 -0.00027 45 3S 0.00039 -0.00503 -0.00790 0.00000 -0.00088 46 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 47 4PY 0.00000 -0.00015 -0.00139 0.00000 -0.00010 48 4PZ 0.00000 -0.00053 -0.00385 0.00000 -0.00085 49 5PX 0.00000 0.00000 0.00000 -0.00086 0.00000 50 5PY 0.00052 -0.00541 -0.00658 0.00000 -0.00028 51 5PZ 0.00051 -0.00678 -0.00911 0.00000 -0.00542 52 6D 0 0.00000 -0.00009 -0.00030 0.00000 -0.00010 53 6D+1 0.00000 0.00000 0.00000 0.00027 0.00000 54 6D-1 0.00000 0.00043 0.00054 0.00000 0.00046 55 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00000 57 5 N 1S 0.00000 -0.00033 0.00043 0.00000 -0.00163 58 2S -0.00019 0.00525 -0.00342 0.00000 0.02209 59 3S -0.00109 0.00292 -0.01336 0.00000 0.02593 60 4PX 0.00000 0.00000 0.00000 0.01660 0.00000 61 4PY -0.00125 0.03018 0.01385 0.00000 0.05486 62 4PZ -0.00025 0.00527 0.00452 0.00000 0.01766 63 5PX 0.00000 0.00000 0.00000 0.03600 0.00000 64 5PY -0.00527 0.04732 0.02474 0.00000 0.02636 65 5PZ 0.00002 -0.00096 0.00216 0.00000 0.00833 66 6D 0 -0.00003 0.00036 0.00010 0.00000 -0.00005 67 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000 68 6D-1 -0.00014 0.00124 0.00035 0.00000 0.00221 69 6D+2 -0.00024 0.00220 0.00042 0.00000 0.00192 70 6D-2 0.00000 0.00000 0.00000 0.00304 0.00000 71 6 N 1S 0.00000 -0.00033 0.00043 0.00000 -0.00163 72 2S -0.00019 0.00525 -0.00342 0.00000 0.02209 73 3S -0.00109 0.00292 -0.01336 0.00000 0.02593 74 4PX 0.00000 0.00000 0.00000 0.01660 0.00000 75 4PY -0.00125 0.03018 0.01385 0.00000 0.05486 76 4PZ -0.00025 0.00527 0.00452 0.00000 0.01766 77 5PX 0.00000 0.00000 0.00000 0.03600 0.00000 78 5PY -0.00527 0.04732 0.02474 0.00000 0.02636 79 5PZ 0.00002 -0.00096 0.00216 0.00000 0.00833 80 6D 0 -0.00003 0.00036 0.00010 0.00000 -0.00005 81 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000 82 6D-1 -0.00014 0.00124 0.00035 0.00000 0.00221 83 6D+2 -0.00024 0.00220 0.00042 0.00000 0.00192 84 6D-2 0.00000 0.00000 0.00000 0.00304 0.00000 85 7 H 1S -0.00460 0.06078 0.05479 0.00000 0.00000 86 2S -0.00118 0.01505 0.01596 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00194 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00207 89 3PZ -0.00109 0.00824 0.00322 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 91 2S 0.00000 0.00009 0.00029 0.00000 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 0.00000 0.00026 0.00000 0.00001 96 2S 0.00000 0.00004 0.00049 0.00000 0.00033 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00026 0.00000 0.00001 101 2S 0.00000 0.00004 0.00049 0.00000 0.00033 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.41500 7 5PX 0.00000 0.12899 8 5PY 0.00000 0.00000 0.00998 9 5PZ 0.08086 0.00000 0.00000 0.06778 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00535 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 0.00000 0.00000 0.00009 0.00000 16 2S -0.00006 0.00000 0.00000 -0.00105 -0.00004 17 3S -0.00130 0.00000 0.00000 -0.00068 -0.00033 18 4PX 0.00000 -0.00283 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00019 0.00000 0.00000 20 4PZ -0.00018 0.00000 0.00000 -0.00226 -0.00003 21 5PX 0.00000 -0.01524 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00179 0.00000 0.00000 23 5PZ -0.00101 0.00000 0.00000 -0.00283 0.00015 24 6D 0 -0.00009 0.00000 0.00000 -0.00035 0.00006 25 6D+1 0.00000 -0.00019 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.00005 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 0.00000 0.00003 0.00070 0.00000 30 2S -0.00046 0.00000 -0.00097 -0.00828 0.00021 31 3S -0.00336 0.00000 -0.00186 -0.01012 0.00010 32 4PX 0.00000 -0.00153 0.00000 0.00000 0.00000 33 4PY -0.00019 0.00000 -0.00011 -0.00079 0.00009 34 4PZ -0.00102 0.00000 -0.00319 -0.00563 0.00060 35 5PX 0.00000 -0.00576 0.00000 0.00000 0.00000 36 5PY -0.00098 0.00000 0.00042 -0.00186 0.00009 37 5PZ -0.00439 0.00000 -0.00082 -0.00432 0.00010 38 6D 0 0.00004 0.00000 -0.00016 -0.00006 0.00001 39 6D+1 0.00000 0.00112 0.00000 0.00000 0.00000 40 6D-1 0.00083 0.00000 -0.00001 0.00046 0.00009 41 6D+2 0.00004 0.00000 -0.00001 0.00002 -0.00001 42 6D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00003 0.00070 0.00000 44 2S -0.00046 0.00000 -0.00097 -0.00828 0.00021 45 3S -0.00336 0.00000 -0.00186 -0.01012 0.00010 46 4PX 0.00000 -0.00153 0.00000 0.00000 0.00000 47 4PY -0.00019 0.00000 -0.00011 -0.00079 0.00009 48 4PZ -0.00102 0.00000 -0.00319 -0.00563 0.00060 49 5PX 0.00000 -0.00576 0.00000 0.00000 0.00000 50 5PY -0.00098 0.00000 0.00042 -0.00186 0.00009 51 5PZ -0.00439 0.00000 -0.00082 -0.00432 0.00010 52 6D 0 0.00004 0.00000 -0.00016 -0.00006 0.00001 53 6D+1 0.00000 0.00112 0.00000 0.00000 0.00000 54 6D-1 0.00083 0.00000 -0.00001 0.00046 0.00009 55 6D+2 0.00004 0.00000 -0.00001 0.00002 -0.00001 56 6D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 57 5 N 1S -0.00046 0.00000 -0.00064 -0.00035 -0.00014 58 2S 0.00640 0.00000 0.00878 0.00500 0.00118 59 3S 0.00703 0.00000 0.01231 0.00752 0.00094 60 4PX 0.00000 0.02283 0.00000 0.00000 0.00000 61 4PY 0.02279 0.00000 -0.00049 0.00506 0.00015 62 4PZ -0.00051 0.00000 0.00482 -0.00772 0.00510 63 5PX 0.00000 0.05313 0.00000 0.00000 0.00000 64 5PY 0.01437 0.00000 0.00055 0.00290 0.00124 65 5PZ -0.00311 0.00000 0.00606 -0.01532 0.00390 66 6D 0 0.00209 0.00000 -0.00008 0.00073 -0.00020 67 6D+1 0.00000 0.00011 0.00000 0.00000 0.00000 68 6D-1 0.00006 0.00000 0.00006 -0.00005 0.00020 69 6D+2 0.00184 0.00000 -0.00001 0.00017 0.00002 70 6D-2 0.00000 0.00157 0.00000 0.00000 0.00000 71 6 N 1S -0.00046 0.00000 -0.00064 -0.00035 -0.00014 72 2S 0.00640 0.00000 0.00878 0.00500 0.00118 73 3S 0.00703 0.00000 0.01231 0.00752 0.00094 74 4PX 0.00000 0.02283 0.00000 0.00000 0.00000 75 4PY 0.02279 0.00000 -0.00049 0.00506 0.00015 76 4PZ -0.00051 0.00000 0.00482 -0.00772 0.00510 77 5PX 0.00000 0.05313 0.00000 0.00000 0.00000 78 5PY 0.01437 0.00000 0.00055 0.00290 0.00124 79 5PZ -0.00311 0.00000 0.00606 -0.01532 0.00390 80 6D 0 0.00209 0.00000 -0.00008 0.00073 -0.00020 81 6D+1 0.00000 0.00011 0.00000 0.00000 0.00000 82 6D-1 0.00006 0.00000 0.00006 -0.00005 0.00020 83 6D+2 0.00184 0.00000 -0.00001 0.00017 0.00002 84 6D-2 0.00000 0.00157 0.00000 0.00000 0.00000 85 7 H 1S 0.13667 0.00000 0.00000 0.07354 0.00967 86 2S 0.02109 0.00000 0.00000 0.02117 0.00062 87 3PX 0.00000 0.00171 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PZ 0.01032 0.00000 0.00000 0.00012 0.00016 90 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00038 0.00006 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 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00029 0.00012 0.00000 96 2S 0.00034 0.00000 0.00045 0.00103 -0.00002 97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00002 -0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 100 10 H 1S 0.00000 0.00000 0.00029 0.00012 0.00000 101 2S 0.00034 0.00000 0.00045 0.00103 -0.00002 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00002 -0.00002 0.00000 104 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 11 12 13 14 15 11 6D+1 0.00158 12 6D-1 0.00000 0.00624 13 6D+2 0.00000 0.00000 0.00353 14 6D-2 0.00000 0.00000 0.00000 0.00343 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06310 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02228 17 3S 0.00000 0.00000 0.00000 0.00000 -0.02524 18 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.00021 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00053 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00017 -0.00007 0.00000 -0.00058 31 3S 0.00000 0.00030 -0.00014 0.00000 0.00013 32 4PX 0.00006 0.00000 0.00000 0.00017 0.00000 33 4PY 0.00000 0.00010 0.00000 0.00000 -0.00205 34 4PZ 0.00000 0.00069 -0.00021 0.00000 -0.00076 35 5PX 0.00014 0.00000 0.00000 0.00075 0.00000 36 5PY 0.00000 0.00002 0.00004 0.00000 -0.00081 37 5PZ 0.00000 -0.00040 -0.00016 0.00000 -0.00048 38 6D 0 0.00000 0.00011 -0.00001 0.00000 -0.00002 39 6D+1 0.00006 0.00000 0.00000 0.00006 0.00000 40 6D-1 0.00000 0.00018 0.00000 0.00000 -0.00063 41 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00028 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00017 -0.00007 0.00000 -0.00058 45 3S 0.00000 0.00030 -0.00014 0.00000 0.00013 46 4PX 0.00006 0.00000 0.00000 0.00017 0.00000 47 4PY 0.00000 0.00010 0.00000 0.00000 -0.00205 48 4PZ 0.00000 0.00069 -0.00021 0.00000 -0.00076 49 5PX 0.00014 0.00000 0.00000 0.00075 0.00000 50 5PY 0.00000 0.00002 0.00004 0.00000 -0.00081 51 5PZ 0.00000 -0.00040 -0.00016 0.00000 -0.00048 52 6D 0 0.00000 0.00011 -0.00001 0.00000 -0.00002 53 6D+1 0.00006 0.00000 0.00000 0.00006 0.00000 54 6D-1 0.00000 0.00018 0.00000 0.00000 -0.00063 55 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00028 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00053 -0.00054 0.00000 0.00000 58 2S 0.00000 0.00361 0.00414 0.00000 0.00000 59 3S 0.00000 0.00192 0.00282 0.00000 -0.00003 60 4PX 0.00166 0.00000 0.00000 0.00536 0.00000 61 4PY 0.00000 0.00933 0.00040 0.00000 0.00000 62 4PZ 0.00000 0.00021 0.00381 0.00000 0.00000 63 5PX 0.00156 0.00000 0.00000 0.00572 0.00000 64 5PY 0.00000 0.00211 0.00018 0.00000 0.00006 65 5PZ 0.00000 0.00114 0.00143 0.00000 0.00013 66 6D 0 0.00000 -0.00005 -0.00022 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 -0.00029 0.00000 68 6D-1 0.00000 0.00000 0.00010 0.00000 0.00000 69 6D+2 0.00000 0.00023 0.00004 0.00000 0.00000 70 6D-2 0.00027 0.00000 0.00000 0.00029 0.00000 71 6 N 1S 0.00000 -0.00053 -0.00054 0.00000 0.00000 72 2S 0.00000 0.00361 0.00414 0.00000 0.00000 73 3S 0.00000 0.00192 0.00282 0.00000 -0.00003 74 4PX 0.00166 0.00000 0.00000 0.00536 0.00000 75 4PY 0.00000 0.00933 0.00040 0.00000 0.00000 76 4PZ 0.00000 0.00021 0.00381 0.00000 0.00000 77 5PX 0.00156 0.00000 0.00000 0.00572 0.00000 78 5PY 0.00000 0.00211 0.00018 0.00000 0.00006 79 5PZ 0.00000 0.00114 0.00143 0.00000 0.00013 80 6D 0 0.00000 -0.00005 -0.00022 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 -0.00029 0.00000 82 6D-1 0.00000 0.00000 0.00010 0.00000 0.00000 83 6D+2 0.00000 0.00023 0.00004 0.00000 0.00000 84 6D-2 0.00027 0.00000 0.00000 0.00029 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PX -0.00029 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00060 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 -0.00444 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00121 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 -0.00119 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 96 2S 0.00000 0.00001 0.00001 0.00000 0.00022 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 0.00000 0.00000 0.00000 0.00001 101 2S 0.00000 0.00001 0.00001 0.00000 0.00022 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 16 17 18 19 20 16 2S 0.28557 17 3S 0.18787 0.21954 18 4PX 0.00000 0.00000 0.32526 19 4PY 0.00000 0.00000 0.00000 0.40921 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.38752 21 5PX 0.00000 0.00000 0.13363 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.09431 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07202 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 -0.00056 -0.00036 0.00000 -0.00206 -0.00074 30 2S 0.01175 0.00339 0.00000 0.03075 0.01144 31 3S 0.00288 -0.01700 0.00000 0.01877 0.00803 32 4PX 0.00000 0.00000 0.02090 0.00000 0.00000 33 4PY 0.02940 0.02703 0.00000 0.04713 0.02597 34 4PZ 0.01074 0.00748 0.00000 0.02866 0.00093 35 5PX 0.00000 0.00000 0.02924 0.00000 0.00000 36 5PY 0.01113 0.00941 0.00000 0.00432 0.00734 37 5PZ 0.00406 0.00204 0.00000 0.00054 -0.00072 38 6D 0 0.00013 0.00004 0.00000 0.00033 0.00344 39 6D+1 0.00000 0.00000 0.00149 0.00000 0.00000 40 6D-1 0.00435 0.00178 0.00000 0.00575 0.00002 41 6D+2 0.00162 0.00043 0.00000 0.00016 0.00248 42 6D-2 0.00000 0.00000 0.00443 0.00000 0.00000 43 4 C 1S -0.00056 -0.00036 0.00000 -0.00206 -0.00074 44 2S 0.01175 0.00339 0.00000 0.03075 0.01144 45 3S 0.00288 -0.01700 0.00000 0.01877 0.00803 46 4PX 0.00000 0.00000 0.02090 0.00000 0.00000 47 4PY 0.02940 0.02703 0.00000 0.04713 0.02597 48 4PZ 0.01074 0.00748 0.00000 0.02866 0.00093 49 5PX 0.00000 0.00000 0.02924 0.00000 0.00000 50 5PY 0.01113 0.00941 0.00000 0.00432 0.00734 51 5PZ 0.00406 0.00204 0.00000 0.00054 -0.00072 52 6D 0 0.00013 0.00004 0.00000 0.00033 0.00344 53 6D+1 0.00000 0.00000 0.00149 0.00000 0.00000 54 6D-1 0.00435 0.00178 0.00000 0.00575 0.00002 55 6D+2 0.00162 0.00043 0.00000 0.00016 0.00248 56 6D-2 0.00000 0.00000 0.00443 0.00000 0.00000 57 5 N 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 58 2S -0.00001 0.00104 0.00000 -0.00001 -0.00006 59 3S 0.00070 0.00598 0.00000 -0.00041 -0.00051 60 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 61 4PY -0.00005 -0.00044 0.00000 -0.00007 -0.00010 62 4PZ -0.00013 -0.00259 0.00000 -0.00020 -0.00031 63 5PX 0.00000 0.00000 -0.00091 0.00000 0.00000 64 5PY -0.00145 -0.00342 0.00000 -0.00081 -0.00173 65 5PZ -0.00279 -0.00933 0.00000 -0.00300 -0.00456 66 6D 0 0.00000 -0.00007 0.00000 -0.00001 0.00002 67 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 68 6D-1 0.00002 0.00003 0.00000 0.00004 0.00002 69 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 70 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 71 6 N 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 72 2S -0.00001 0.00104 0.00000 -0.00001 -0.00006 73 3S 0.00070 0.00598 0.00000 -0.00041 -0.00051 74 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4PY -0.00005 -0.00044 0.00000 -0.00007 -0.00010 76 4PZ -0.00013 -0.00259 0.00000 -0.00020 -0.00031 77 5PX 0.00000 0.00000 -0.00091 0.00000 0.00000 78 5PY -0.00145 -0.00342 0.00000 -0.00081 -0.00173 79 5PZ -0.00279 -0.00933 0.00000 -0.00300 -0.00456 80 6D 0 0.00000 -0.00007 0.00000 -0.00001 0.00002 81 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 82 6D-1 0.00002 0.00003 0.00000 0.00004 0.00002 83 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 84 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 85 7 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2S -0.00002 0.00018 0.00000 0.00000 -0.00005 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 0.00001 0.00000 0.00000 0.00000 90 8 H 1S 0.05242 0.06436 0.00000 0.00000 0.13347 91 2S 0.01237 0.02043 0.00000 0.00000 0.02588 92 3PX 0.00000 0.00000 0.00269 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00222 0.00000 94 3PZ 0.00805 0.00413 0.00000 0.00000 0.00910 95 9 H 1S -0.00063 -0.00770 0.00000 -0.00187 -0.00005 96 2S -0.00279 -0.00907 0.00000 -0.00517 0.00005 97 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 98 3PY 0.00003 -0.00022 0.00000 0.00016 0.00001 99 3PZ 0.00001 0.00004 0.00000 0.00002 -0.00002 100 10 H 1S -0.00063 -0.00770 0.00000 -0.00187 -0.00005 101 2S -0.00279 -0.00907 0.00000 -0.00517 0.00005 102 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 103 3PY 0.00003 -0.00022 0.00000 0.00016 0.00001 104 3PZ 0.00001 0.00004 0.00000 0.00002 -0.00002 21 22 23 24 25 21 5PX 0.19800 22 5PY 0.00000 0.10510 23 5PZ 0.00000 0.00000 0.05535 24 6D 0 0.00000 0.00000 0.00000 0.00224 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00106 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 -0.00066 -0.00096 -0.00002 0.00000 30 2S 0.00000 0.01071 0.00844 0.00015 0.00000 31 3S 0.00000 0.00424 0.00347 0.00008 0.00000 32 4PX 0.03401 0.00000 0.00000 0.00000 0.00163 33 4PY 0.00000 0.00480 0.01121 0.00024 0.00000 34 4PZ 0.00000 0.01477 -0.00343 0.00310 0.00000 35 5PX 0.05598 0.00000 0.00000 0.00000 0.00090 36 5PY 0.00000 -0.00520 0.00374 0.00008 0.00000 37 5PZ 0.00000 -0.00334 -0.00214 0.00076 0.00000 38 6D 0 0.00000 0.00000 0.00106 -0.00040 0.00000 39 6D+1 0.00125 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00034 0.00003 -0.00013 0.00000 41 6D+2 0.00000 0.00000 0.00035 -0.00019 0.00000 42 6D-2 0.00302 0.00000 0.00000 0.00000 0.00030 43 4 C 1S 0.00000 -0.00066 -0.00096 -0.00002 0.00000 44 2S 0.00000 0.01071 0.00844 0.00015 0.00000 45 3S 0.00000 0.00424 0.00347 0.00008 0.00000 46 4PX 0.03401 0.00000 0.00000 0.00000 0.00163 47 4PY 0.00000 0.00480 0.01121 0.00024 0.00000 48 4PZ 0.00000 0.01477 -0.00343 0.00310 0.00000 49 5PX 0.05598 0.00000 0.00000 0.00000 0.00090 50 5PY 0.00000 -0.00520 0.00374 0.00008 0.00000 51 5PZ 0.00000 -0.00334 -0.00214 0.00076 0.00000 52 6D 0 0.00000 0.00000 0.00106 -0.00040 0.00000 53 6D+1 0.00125 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00034 0.00003 -0.00013 0.00000 55 6D+2 0.00000 0.00000 0.00035 -0.00019 0.00000 56 6D-2 0.00302 0.00000 0.00000 0.00000 0.00030 57 5 N 1S 0.00000 -0.00004 -0.00003 0.00000 0.00000 58 2S 0.00000 0.00110 -0.00100 0.00004 0.00000 59 3S 0.00000 0.00242 -0.00289 0.00016 0.00000 60 4PX -0.00122 0.00000 0.00000 0.00000 0.00001 61 4PY 0.00000 -0.00083 0.00120 -0.00001 0.00000 62 4PZ 0.00000 -0.00449 -0.00135 0.00015 0.00000 63 5PX -0.00662 0.00000 0.00000 0.00000 0.00002 64 5PY 0.00000 0.00107 0.00199 0.00007 0.00000 65 5PZ 0.00000 -0.01313 -0.00292 0.00044 0.00000 66 6D 0 0.00000 -0.00011 0.00000 0.00001 0.00000 67 6D+1 0.00030 0.00000 0.00000 0.00000 0.00001 68 6D-1 0.00000 0.00000 0.00003 0.00002 0.00000 69 6D+2 0.00000 0.00003 0.00003 0.00000 0.00000 70 6D-2 -0.00014 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00004 -0.00003 0.00000 0.00000 72 2S 0.00000 0.00110 -0.00100 0.00004 0.00000 73 3S 0.00000 0.00242 -0.00289 0.00016 0.00000 74 4PX -0.00122 0.00000 0.00000 0.00000 0.00001 75 4PY 0.00000 -0.00083 0.00120 -0.00001 0.00000 76 4PZ 0.00000 -0.00449 -0.00135 0.00015 0.00000 77 5PX -0.00662 0.00000 0.00000 0.00000 0.00002 78 5PY 0.00000 0.00107 0.00199 0.00007 0.00000 79 5PZ 0.00000 -0.01313 -0.00292 0.00044 0.00000 80 6D 0 0.00000 -0.00011 0.00000 0.00001 0.00000 81 6D+1 0.00030 0.00000 0.00000 0.00000 0.00001 82 6D-1 0.00000 0.00000 0.00003 0.00002 0.00000 83 6D+2 0.00000 0.00003 0.00003 0.00000 0.00000 84 6D-2 -0.00014 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00021 0.00000 0.00000 86 2S 0.00000 0.00000 0.00021 0.00003 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 0.00002 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.05789 0.00746 0.00000 91 2S 0.00000 0.00000 0.01956 0.00066 0.00000 92 3PX 0.00270 0.00000 0.00000 0.00000 -0.00029 93 3PY 0.00000 0.00116 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00008 0.00016 0.00000 95 9 H 1S 0.00000 -0.01284 -0.00043 0.00036 0.00000 96 2S 0.00000 -0.01139 -0.00015 0.00019 0.00000 97 3PX 0.00032 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00016 -0.00001 0.00004 0.00000 99 3PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 100 10 H 1S 0.00000 -0.01284 -0.00043 0.00036 0.00000 101 2S 0.00000 -0.01139 -0.00015 0.00019 0.00000 102 3PX 0.00032 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00016 -0.00001 0.00004 0.00000 104 3PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00325 27 6D+2 0.00000 0.00152 28 6D-2 0.00000 0.00000 0.00111 29 3 C 1S -0.00057 -0.00031 0.00000 2.06192 30 2S 0.00410 0.00188 0.00000 -0.02367 0.31310 31 3S 0.00122 0.00053 0.00000 -0.01939 0.16145 32 4PX 0.00000 0.00000 0.00248 0.00000 0.00000 33 4PY 0.00551 0.00029 0.00000 0.00000 0.00000 34 4PZ 0.00007 0.00249 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00165 0.00000 0.00000 36 5PY 0.00021 -0.00002 0.00000 0.00000 0.00000 37 5PZ 0.00007 0.00029 0.00000 0.00000 0.00000 38 6D 0 -0.00025 -0.00030 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 40 6D-1 0.00002 -0.00001 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 43 4 C 1S -0.00057 -0.00031 0.00000 0.00000 0.00000 44 2S 0.00410 0.00188 0.00000 0.00000 -0.00008 45 3S 0.00122 0.00053 0.00000 0.00012 -0.00158 46 4PX 0.00000 0.00000 0.00248 0.00000 0.00000 47 4PY 0.00551 0.00029 0.00000 0.00000 -0.00038 48 4PZ 0.00007 0.00249 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 0.00165 0.00000 0.00000 50 5PY 0.00021 -0.00002 0.00000 0.00038 -0.00446 51 5PZ 0.00007 0.00029 0.00000 0.00000 0.00000 52 6D 0 -0.00025 -0.00030 0.00000 0.00000 0.00012 53 6D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 54 6D-1 0.00002 -0.00001 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00002 0.00000 0.00000 0.00009 56 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 58 2S 0.00004 -0.00001 0.00000 -0.00019 0.00542 59 3S 0.00008 -0.00005 0.00000 -0.00112 0.00511 60 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 62 4PZ 0.00012 -0.00003 0.00000 -0.00147 0.03419 63 5PX 0.00000 0.00000 0.00037 0.00000 0.00000 64 5PY -0.00003 -0.00001 0.00000 -0.00002 0.00018 65 5PZ 0.00026 -0.00013 0.00000 -0.00571 0.04889 66 6D 0 0.00002 0.00000 0.00000 -0.00043 0.00382 67 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 68 6D-1 0.00003 0.00000 0.00000 0.00000 0.00003 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 0.00004 -0.00001 0.00000 0.00000 0.00000 73 3S 0.00008 -0.00005 0.00000 0.00000 0.00009 74 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4PZ 0.00012 -0.00003 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00037 0.00000 0.00000 78 5PY -0.00003 -0.00001 0.00000 0.00000 -0.00019 79 5PZ 0.00026 -0.00013 0.00000 0.00000 -0.00004 80 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 82 6D-1 0.00003 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 0.00000 0.00000 0.00000 0.00006 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 0.00001 -0.00058 91 2S 0.00000 0.00000 0.00000 0.00014 -0.00216 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00042 0.00000 0.00000 0.00000 0.00004 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S -0.00008 0.00043 0.00000 -0.00441 0.05586 96 2S -0.00008 0.00019 0.00000 -0.00105 0.01296 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00000 0.00006 0.00000 -0.00088 0.00651 99 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00171 100 10 H 1S -0.00008 0.00043 0.00000 0.00000 0.00000 101 2S -0.00008 0.00019 0.00000 -0.00001 0.00013 102 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 103 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.15695 32 4PX 0.00000 0.26144 33 4PY 0.00000 0.00000 0.41943 34 4PZ 0.00000 0.00000 0.00000 0.40452 35 5PX 0.00000 0.09294 0.00000 0.00000 0.11879 36 5PY 0.00000 0.00000 0.06952 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.04505 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 0.00012 0.00000 0.00000 0.00000 0.00000 44 2S -0.00158 0.00000 -0.00038 0.00000 0.00000 45 3S -0.00053 0.00000 -0.00410 0.00000 0.00000 46 4PX 0.00000 0.00007 0.00000 0.00000 0.00001 47 4PY -0.00410 0.00000 -0.00121 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00001 0.00000 0.00000 -0.00240 50 5PY -0.00585 0.00000 -0.00811 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000 52 6D 0 0.00030 0.00000 0.00033 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 -0.00006 0.00000 55 6D+2 0.00013 0.00000 0.00040 0.00000 0.00000 56 6D-2 0.00000 0.00013 0.00000 0.00000 0.00059 57 5 N 1S 0.00058 0.00000 0.00000 -0.00205 0.00000 58 2S -0.00387 0.00000 0.00000 0.02828 0.00000 59 3S -0.01116 0.00000 -0.00001 0.02734 0.00000 60 4PX 0.00000 0.01591 0.00000 0.00000 0.02262 61 4PY -0.00003 0.00000 0.00098 0.00009 0.00000 62 4PZ 0.01796 0.00000 0.00000 0.09422 0.00000 63 5PX 0.00000 0.03467 0.00000 0.00000 0.05278 64 5PY 0.00005 0.00000 -0.00355 0.00029 0.00000 65 5PZ 0.02709 0.00000 0.00012 0.04702 0.00000 66 6D 0 0.00094 0.00000 0.00000 0.00545 0.00000 67 6D+1 0.00000 0.00306 0.00000 0.00000 0.00162 68 6D-1 0.00001 0.00000 0.00258 0.00009 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00002 0.00000 0.00000 0.00001 71 6 N 1S 0.00002 0.00000 0.00000 0.00000 0.00000 72 2S -0.00009 0.00000 0.00000 0.00000 0.00000 73 3S 0.00082 0.00000 0.00006 -0.00016 0.00000 74 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00122 75 4PY -0.00155 0.00000 -0.00002 -0.00002 0.00000 76 4PZ -0.00043 0.00000 -0.00002 0.00000 0.00000 77 5PX 0.00000 -0.00102 0.00000 0.00000 -0.00759 78 5PY -0.00701 0.00000 -0.00020 -0.00028 0.00000 79 5PZ -0.00243 0.00000 -0.00038 0.00010 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 -0.00002 82 6D-1 -0.00007 0.00000 -0.00001 0.00000 0.00000 83 6D+2 -0.00007 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00009 85 7 H 1S 0.00003 0.00000 0.00000 0.00001 0.00000 86 2S -0.00008 0.00000 0.00004 0.00057 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 -0.00001 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00573 0.00000 -0.00055 -0.00102 0.00000 91 2S -0.00813 0.00000 -0.00099 -0.00442 0.00000 92 3PX 0.00000 0.00003 0.00000 0.00000 0.00028 93 3PY 0.00013 0.00000 0.00006 0.00003 0.00000 94 3PZ -0.00024 0.00000 0.00001 0.00007 0.00000 95 9 H 1S 0.06193 0.00000 0.10994 0.02662 0.00000 96 2S 0.02101 0.00000 0.01933 0.00423 0.00000 97 3PX 0.00000 0.00201 0.00000 0.00000 0.00174 98 3PY 0.00296 0.00000 0.00471 0.00374 0.00000 99 3PZ 0.00071 0.00000 0.00335 0.00031 0.00000 100 10 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 101 2S 0.00089 0.00000 0.00039 0.00004 0.00000 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 36 37 38 39 40 36 5PY 0.05198 37 5PZ 0.00000 0.03972 38 6D 0 0.00000 0.00000 0.00476 39 6D+1 0.00000 0.00000 0.00000 0.00279 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00548 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 0.00038 0.00000 0.00000 0.00000 0.00000 44 2S -0.00446 0.00000 0.00012 0.00000 0.00000 45 3S -0.00585 0.00000 0.00030 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00811 0.00000 0.00033 0.00000 0.00000 48 4PZ 0.00000 0.00109 0.00000 0.00000 -0.00006 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00922 0.00000 0.00032 0.00000 0.00000 51 5PZ 0.00000 0.00045 0.00000 0.00000 0.00012 52 6D 0 0.00032 0.00000 0.00003 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00012 0.00000 0.00000 0.00000 55 6D+2 0.00027 0.00000 0.00004 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00131 -0.00120 0.00000 -0.00001 58 2S -0.00001 0.01900 0.00882 0.00000 0.00007 59 3S -0.00002 0.02572 0.00491 0.00000 0.00006 60 4PX 0.00000 0.00000 0.00000 0.00700 0.00000 61 4PY -0.00413 -0.00027 -0.00003 0.00000 0.00966 62 4PZ -0.00012 0.00534 0.00876 0.00000 -0.00009 63 5PX 0.00000 0.00000 0.00000 0.00719 0.00000 64 5PY -0.01031 -0.00040 -0.00001 0.00000 0.00961 65 5PZ -0.00006 0.00101 -0.00002 0.00000 -0.00004 66 6D 0 -0.00001 -0.00015 0.00029 0.00000 0.00001 67 6D+1 0.00000 0.00000 0.00000 0.00029 0.00000 68 6D-1 0.00093 0.00000 0.00001 0.00000 -0.00015 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 70 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 71 6 N 1S 0.00006 0.00001 0.00000 0.00000 0.00000 72 2S -0.00052 -0.00027 0.00000 0.00000 -0.00001 73 3S -0.00010 -0.00068 -0.00001 0.00000 -0.00019 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00115 0.00086 0.00000 0.00000 -0.00001 76 4PZ -0.00063 0.00020 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 78 5PY -0.00226 0.00465 0.00000 0.00000 -0.00036 79 5PZ -0.00205 0.00020 -0.00006 0.00000 0.00001 80 6D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00010 0.00001 0.00000 0.00000 0.00000 83 6D+2 -0.00004 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 -0.00021 0.00052 0.00000 0.00000 0.00000 86 2S -0.00006 0.00156 0.00003 0.00000 -0.00003 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00310 -0.00057 0.00051 0.00000 0.00040 91 2S -0.00219 -0.00254 0.00038 0.00000 0.00003 92 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 93 3PY 0.00004 -0.00005 0.00001 0.00000 0.00002 94 3PZ -0.00013 0.00014 0.00002 0.00000 0.00007 95 9 H 1S 0.04764 0.02188 0.00096 0.00000 0.00582 96 2S 0.01577 0.00657 0.00008 0.00000 0.00046 97 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 98 3PY -0.00022 0.00070 -0.00009 0.00000 0.00007 99 3PZ 0.00042 -0.00043 -0.00017 0.00000 -0.00017 100 10 H 1S 0.00071 0.00000 0.00000 0.00000 0.00000 101 2S 0.00214 0.00000 0.00000 0.00000 0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+2 0.00102 42 6D-2 0.00000 0.00133 43 4 C 1S 0.00000 0.00000 2.06192 44 2S 0.00009 0.00000 -0.02367 0.31310 45 3S 0.00013 0.00000 -0.01939 0.16145 0.15695 46 4PX 0.00000 0.00013 0.00000 0.00000 0.00000 47 4PY 0.00040 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00059 0.00000 0.00000 0.00000 50 5PY 0.00027 0.00000 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D 0 0.00004 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 0.00005 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00005 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00002 58 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 59 3S 0.00000 0.00000 0.00000 0.00009 0.00082 60 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4PY -0.00001 0.00000 0.00000 -0.00001 -0.00155 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00001 0.00000 0.00000 -0.00019 -0.00701 65 5PZ 0.00000 0.00000 0.00000 -0.00004 -0.00243 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 -0.00007 69 6D+2 0.00002 0.00000 0.00000 0.00000 -0.00007 70 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 -0.00035 0.00058 72 2S 0.00000 0.00000 -0.00019 0.00542 -0.00387 73 3S -0.00002 0.00000 -0.00112 0.00511 -0.01116 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00004 -0.00003 76 4PZ 0.00000 0.00000 -0.00147 0.03419 0.01796 77 5PX 0.00000 -0.00005 0.00000 0.00000 0.00000 78 5PY -0.00004 0.00000 -0.00002 0.00018 0.00005 79 5PZ -0.00007 0.00000 -0.00571 0.04889 0.02709 80 6D 0 0.00000 0.00000 -0.00043 0.00382 0.00094 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00003 0.00001 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 0.00003 86 2S 0.00000 0.00000 0.00000 0.00006 -0.00008 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 -0.00001 90 8 H 1S -0.00011 0.00000 0.00001 -0.00058 -0.00573 91 2S -0.00009 0.00000 0.00014 -0.00216 -0.00813 92 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00004 0.00013 94 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00024 95 9 H 1S 0.00232 0.00000 0.00000 0.00000 0.00019 96 2S 0.00014 0.00000 -0.00001 0.00013 0.00089 97 3PX 0.00000 -0.00021 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 -0.00441 0.05586 0.06193 101 2S -0.00001 0.00000 -0.00105 0.01296 0.02101 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 -0.00088 0.00651 0.00296 104 3PZ 0.00000 0.00000 -0.00025 0.00171 0.00071 46 47 48 49 50 46 4PX 0.26144 47 4PY 0.00000 0.41943 48 4PZ 0.00000 0.00000 0.40452 49 5PX 0.09294 0.00000 0.00000 0.11879 50 5PY 0.00000 0.06952 0.00000 0.00000 0.05198 51 5PZ 0.00000 0.00000 0.04505 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00006 58 2S 0.00000 0.00000 0.00000 0.00000 -0.00052 59 3S 0.00000 0.00006 -0.00016 0.00000 -0.00010 60 4PX -0.00001 0.00000 0.00000 -0.00122 0.00000 61 4PY 0.00000 -0.00002 -0.00002 0.00000 -0.00115 62 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00063 63 5PX -0.00102 0.00000 0.00000 -0.00759 0.00000 64 5PY 0.00000 -0.00020 -0.00028 0.00000 -0.00226 65 5PZ 0.00000 -0.00038 0.00010 0.00000 -0.00205 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 68 6D-1 0.00000 -0.00001 0.00000 0.00000 -0.00010 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00004 70 6D-2 0.00000 0.00000 0.00000 -0.00009 0.00000 71 6 N 1S 0.00000 0.00000 -0.00205 0.00000 0.00000 72 2S 0.00000 0.00000 0.02828 0.00000 -0.00001 73 3S 0.00000 -0.00001 0.02734 0.00000 -0.00002 74 4PX 0.01591 0.00000 0.00000 0.02262 0.00000 75 4PY 0.00000 0.00098 0.00009 0.00000 -0.00413 76 4PZ 0.00000 0.00000 0.09422 0.00000 -0.00012 77 5PX 0.03467 0.00000 0.00000 0.05278 0.00000 78 5PY 0.00000 -0.00355 0.00029 0.00000 -0.01031 79 5PZ 0.00000 0.00012 0.04702 0.00000 -0.00006 80 6D 0 0.00000 0.00000 0.00545 0.00000 -0.00001 81 6D+1 0.00306 0.00000 0.00000 0.00162 0.00000 82 6D-1 0.00000 0.00258 0.00009 0.00000 0.00093 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00002 0.00000 0.00000 0.00001 0.00000 85 7 H 1S 0.00000 0.00000 0.00001 0.00000 -0.00021 86 2S 0.00000 0.00004 0.00057 0.00000 -0.00006 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 -0.00003 90 8 H 1S 0.00000 -0.00055 -0.00102 0.00000 -0.00310 91 2S 0.00000 -0.00099 -0.00442 0.00000 -0.00219 92 3PX 0.00003 0.00000 0.00000 0.00028 0.00000 93 3PY 0.00000 0.00006 0.00003 0.00000 0.00004 94 3PZ 0.00000 0.00001 0.00007 0.00000 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00071 96 2S 0.00000 0.00039 0.00004 0.00000 0.00214 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.10994 0.02662 0.00000 0.04764 101 2S 0.00000 0.01933 0.00423 0.00000 0.01577 102 3PX 0.00201 0.00000 0.00000 0.00174 0.00000 103 3PY 0.00000 0.00471 0.00374 0.00000 -0.00022 104 3PZ 0.00000 0.00335 0.00031 0.00000 0.00042 51 52 53 54 55 51 5PZ 0.03972 52 6D 0 0.00000 0.00476 53 6D+1 0.00000 0.00000 0.00279 54 6D-1 0.00000 0.00000 0.00000 0.00548 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00102 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00001 0.00000 0.00000 0.00000 0.00000 58 2S -0.00027 0.00000 0.00000 -0.00001 0.00000 59 3S -0.00068 -0.00001 0.00000 -0.00019 -0.00002 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00086 0.00000 0.00000 -0.00001 0.00000 62 4PZ 0.00020 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 64 5PY 0.00465 0.00000 0.00000 -0.00036 -0.00004 65 5PZ 0.00020 -0.00006 0.00000 0.00001 -0.00007 66 6D 0 -0.00004 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00001 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 -0.00131 -0.00120 0.00000 -0.00001 0.00000 72 2S 0.01900 0.00882 0.00000 0.00007 0.00000 73 3S 0.02572 0.00491 0.00000 0.00006 0.00000 74 4PX 0.00000 0.00000 0.00700 0.00000 0.00000 75 4PY -0.00027 -0.00003 0.00000 0.00966 -0.00001 76 4PZ 0.00534 0.00876 0.00000 -0.00009 0.00000 77 5PX 0.00000 0.00000 0.00719 0.00000 0.00000 78 5PY -0.00040 -0.00001 0.00000 0.00961 -0.00001 79 5PZ 0.00101 -0.00002 0.00000 -0.00004 0.00000 80 6D 0 -0.00015 0.00029 0.00000 0.00001 0.00000 81 6D+1 0.00000 0.00000 0.00029 0.00000 0.00000 82 6D-1 0.00000 0.00001 0.00000 -0.00015 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00001 0.00002 84 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 85 7 H 1S 0.00052 0.00000 0.00000 0.00000 0.00000 86 2S 0.00156 0.00003 0.00000 -0.00003 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00057 0.00051 0.00000 0.00040 -0.00011 91 2S -0.00254 0.00038 0.00000 0.00003 -0.00009 92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 3PY -0.00005 0.00001 0.00000 0.00002 0.00000 94 3PZ 0.00014 0.00002 0.00000 0.00007 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -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 0.02188 0.00096 0.00000 0.00582 0.00232 101 2S 0.00657 0.00008 0.00000 0.00046 0.00014 102 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 103 3PY 0.00070 -0.00009 0.00000 0.00007 0.00001 104 3PZ -0.00043 -0.00017 0.00000 -0.00017 0.00000 56 57 58 59 60 56 6D-2 0.00133 57 5 N 1S 0.00000 2.07730 58 2S 0.00000 -0.03239 0.38727 59 3S 0.00000 -0.03770 0.31703 0.42252 60 4PX 0.00000 0.00000 0.00000 0.00000 0.37945 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 -0.00005 0.00000 0.00000 0.00000 0.14827 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 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 72 2S 0.00000 0.00000 0.00000 0.00067 0.00000 73 3S 0.00000 -0.00003 0.00067 0.00597 0.00000 74 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.00002 -0.00145 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 -0.00060 78 5PY 0.00000 0.00004 -0.00072 -0.00684 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00001 0.00005 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 -0.00005 0.00000 84 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00001 85 7 H 1S 0.00000 0.00001 -0.00058 -0.00534 0.00000 86 2S 0.00000 0.00014 -0.00188 -0.00563 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 88 3PY 0.00000 0.00000 0.00002 0.00010 0.00000 89 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 91 2S 0.00000 0.00000 -0.00002 -0.00024 0.00000 92 3PX 0.00001 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 -0.00052 -0.00404 0.00000 96 2S 0.00000 0.00017 -0.00207 -0.00494 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 98 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00003 0.00010 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 102 3PX -0.00021 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 61 62 63 64 65 61 4PY 0.56003 62 4PZ 0.00000 0.47310 63 5PX 0.00000 0.00000 0.21425 64 5PY 0.20383 0.00000 0.00000 0.28627 65 5PZ 0.00000 0.14325 0.00000 0.00000 0.17370 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 0.00000 0.00000 0.00000 0.00004 0.00000 72 2S -0.00002 0.00000 0.00000 -0.00072 0.00000 73 3S -0.00145 0.00000 0.00000 -0.00684 0.00000 74 4PX 0.00000 0.00000 -0.00060 0.00000 0.00000 75 4PY -0.00026 0.00000 0.00000 -0.00894 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026 77 5PX 0.00000 0.00000 -0.00465 0.00000 0.00000 78 5PY -0.00894 0.00000 0.00000 -0.03157 0.00000 79 5PZ 0.00000 0.00026 0.00000 0.00000 0.00227 80 6D 0 0.00001 0.00000 0.00000 0.00002 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 -0.00005 83 6D+2 0.00000 0.00000 0.00000 -0.00015 0.00000 84 6D-2 0.00000 0.00000 0.00012 0.00000 0.00000 85 7 H 1S -0.00019 -0.00093 0.00000 0.00186 -0.00905 86 2S -0.00059 -0.00204 0.00000 0.00030 -0.00621 87 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 88 3PY 0.00006 -0.00001 0.00000 0.00023 -0.00018 89 3PZ -0.00001 0.00003 0.00000 0.00003 -0.00004 90 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00030 91 2S 0.00009 0.00040 0.00000 0.00069 0.00278 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 -0.00043 -0.00050 0.00000 -0.00472 0.00095 96 2S -0.00094 -0.00158 0.00000 -0.00347 -0.00141 97 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 98 3PY 0.00002 -0.00004 0.00000 0.00001 -0.00019 99 3PZ -0.00004 0.00015 0.00000 -0.00043 0.00082 100 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 101 2S -0.00002 -0.00001 0.00000 -0.00036 -0.00010 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 66 67 68 69 70 66 6D 0 0.00237 67 6D+1 0.00000 0.00109 68 6D-1 0.00000 0.00000 0.00167 69 6D+2 0.00000 0.00000 0.00000 0.00166 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00162 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00000 73 3S 0.00005 0.00000 0.00000 -0.00005 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 75 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00012 78 5PY 0.00002 0.00000 0.00000 -0.00015 0.00000 79 5PZ 0.00000 0.00000 -0.00005 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 0.00018 0.00000 0.00015 -0.00002 0.00000 86 2S 0.00010 0.00000 0.00003 -0.00002 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 0.00001 0.00000 0.00003 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 0.00000 0.00001 0.00000 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 0.00002 0.00000 0.00028 0.00002 0.00000 96 2S -0.00005 0.00000 0.00015 0.00002 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 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 71 72 73 74 75 71 6 N 1S 2.07730 72 2S -0.03239 0.38727 73 3S -0.03770 0.31703 0.42252 74 4PX 0.00000 0.00000 0.00000 0.37945 75 4PY 0.00000 0.00000 0.00000 0.00000 0.56003 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.14827 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.20383 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 0.00001 -0.00058 -0.00534 0.00000 -0.00019 86 2S 0.00014 -0.00188 -0.00563 0.00000 -0.00059 87 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 88 3PY 0.00000 0.00002 0.00010 0.00000 0.00006 89 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00001 90 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 91 2S 0.00000 -0.00002 -0.00024 0.00000 0.00009 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 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00004 0.00000 -0.00002 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 -0.00052 -0.00404 0.00000 -0.00043 101 2S 0.00017 -0.00207 -0.00494 0.00000 -0.00094 102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 103 3PY 0.00000 0.00000 -0.00001 0.00000 0.00002 104 3PZ 0.00000 0.00003 0.00010 0.00000 -0.00004 76 77 78 79 80 76 4PZ 0.47310 77 5PX 0.00000 0.21425 78 5PY 0.00000 0.00000 0.28627 79 5PZ 0.14325 0.00000 0.00000 0.17370 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00237 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 -0.00093 0.00000 0.00186 -0.00905 0.00018 86 2S -0.00204 0.00000 0.00030 -0.00621 0.00010 87 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 0.00023 -0.00018 0.00000 89 3PZ 0.00003 0.00000 0.00003 -0.00004 0.00001 90 8 H 1S 0.00000 0.00000 0.00005 0.00030 0.00000 91 2S 0.00040 0.00000 0.00069 0.00278 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 -0.00002 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00036 -0.00010 0.00000 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 -0.00050 0.00000 -0.00472 0.00095 0.00002 101 2S -0.00158 0.00000 -0.00347 -0.00141 -0.00005 102 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 103 3PY -0.00004 0.00000 0.00001 -0.00019 0.00001 104 3PZ 0.00015 0.00000 -0.00043 0.00082 0.00002 81 82 83 84 85 81 6D+1 0.00109 82 6D-1 0.00000 0.00167 83 6D+2 0.00000 0.00000 0.00166 84 6D-2 0.00000 0.00000 0.00000 0.00162 85 7 H 1S 0.00000 0.00015 -0.00002 0.00000 0.39040 86 2S 0.00000 0.00003 -0.00002 0.00000 0.07257 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 0.00003 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00028 0.00002 0.00000 0.00000 101 2S 0.00000 0.00015 0.00002 0.00000 -0.00004 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.03084 87 3PX 0.00000 0.00027 88 3PY 0.00000 0.00000 0.00029 89 3PZ 0.00000 0.00000 0.00000 0.00281 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38153 91 2S 0.00006 0.00000 0.00000 0.00000 0.08821 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 -0.00003 0.00000 0.00000 0.00000 -0.00011 96 2S -0.00022 0.00000 0.00000 0.00000 -0.00148 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 -0.00003 0.00000 0.00000 0.00000 -0.00011 101 2S -0.00022 0.00000 0.00000 0.00000 -0.00148 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 92 93 94 95 91 2S 0.05104 92 3PX 0.00000 0.00042 93 3PY 0.00000 0.00000 0.00027 94 3PZ 0.00000 0.00000 0.00000 0.00273 95 9 H 1S -0.00133 0.00000 -0.00001 0.00000 0.38735 96 2S -0.00250 0.00000 -0.00009 -0.00004 0.07911 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 -0.00133 0.00000 -0.00001 0.00000 0.00000 101 2S -0.00250 0.00000 -0.00009 -0.00004 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 104 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.03793 97 3PX 0.00000 0.00030 98 3PY 0.00000 0.00000 0.00233 99 3PZ 0.00000 0.00000 0.00000 0.00076 100 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.38735 101 2S -0.00009 0.00000 0.00000 0.00000 0.07911 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 101 102 103 104 101 2S 0.03793 102 3PX 0.00000 0.00030 103 3PY 0.00000 0.00000 0.00233 104 3PZ 0.00000 0.00000 0.00000 0.00076 Gross orbital populations: 1 1 1 C 1S 1.99857 2 2S 0.69196 3 3S 0.33313 4 4PX 0.47357 5 4PY 0.71552 6 4PZ 0.74395 7 5PX 0.35218 8 5PY 0.08020 9 5PZ 0.17442 10 6D 0 0.04301 11 6D+1 0.00856 12 6D-1 0.04341 13 6D+2 0.02678 14 6D-2 0.02757 15 2 C 1S 1.99869 16 2S 0.65890 17 3S 0.48866 18 4PX 0.56907 19 4PY 0.75194 20 4PZ 0.72591 21 5PX 0.48968 22 5PY 0.17618 23 5PZ 0.24040 24 6D 0 0.02022 25 6D+1 0.00630 26 6D-1 0.02425 27 6D+2 0.01218 28 6D-2 0.00965 29 3 C 1S 1.99863 30 2S 0.68631 31 3S 0.37580 32 4PX 0.46693 33 4PY 0.75871 34 4PZ 0.73120 35 5PX 0.36209 36 5PY 0.15126 37 5PZ 0.13838 38 6D 0 0.03258 39 6D+1 0.02113 40 6D-1 0.04528 41 6D+2 0.00873 42 6D-2 0.00929 43 4 C 1S 1.99863 44 2S 0.68631 45 3S 0.37580 46 4PX 0.46693 47 4PY 0.75871 48 4PZ 0.73120 49 5PX 0.36209 50 5PY 0.15126 51 5PZ 0.13838 52 6D 0 0.03258 53 6D+1 0.02113 54 6D-1 0.04528 55 6D+2 0.00873 56 6D-2 0.00929 57 5 N 1S 1.99893 58 2S 0.77739 59 3S 0.78315 60 4PX 0.61668 61 4PY 0.89011 62 4PZ 0.79409 63 5PX 0.53306 64 5PY 0.53652 65 5PZ 0.38932 66 6D 0 0.01515 67 6D+1 0.00629 68 6D-1 0.00982 69 6D+2 0.00803 70 6D-2 0.00671 71 6 N 1S 1.99893 72 2S 0.77739 73 3S 0.78315 74 4PX 0.61668 75 4PY 0.89011 76 4PZ 0.79409 77 5PX 0.53306 78 5PY 0.53652 79 5PZ 0.38932 80 6D 0 0.01515 81 6D+1 0.00629 82 6D-1 0.00982 83 6D+2 0.00803 84 6D-2 0.00671 85 7 H 1S 0.76688 86 2S 0.14861 87 3PX 0.00416 88 3PY 0.00220 89 3PZ 0.02380 90 8 H 1S 0.75706 91 2S 0.17660 92 3PX 0.00615 93 3PY 0.00359 94 3PZ 0.02287 95 9 H 1S 0.76336 96 2S 0.15568 97 3PX 0.00438 98 3PY 0.01979 99 3PZ 0.00683 100 10 H 1S 0.76336 101 2S 0.15568 102 3PX 0.00438 103 3PY 0.01979 104 3PZ 0.00683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423982 -0.024182 -0.104308 -0.104308 0.542749 0.542749 2 C -0.024182 4.938452 0.520189 0.520189 -0.050070 -0.050070 3 C -0.104308 0.520189 4.495041 -0.053070 0.541841 -0.024590 4 C -0.104308 0.520189 -0.053070 4.495041 -0.024590 0.541841 5 N 0.542749 -0.050070 0.541841 -0.024590 6.466882 -0.063605 6 N 0.542749 -0.050070 -0.024590 0.541841 -0.063605 6.466882 7 H 0.429371 0.000658 0.002368 0.002368 -0.029174 -0.029174 8 H 0.000134 0.417232 -0.030169 -0.030169 0.004106 0.004106 9 H 0.003330 -0.050181 0.434501 0.004512 -0.022351 -0.000546 10 H 0.003330 -0.050181 0.004512 0.434501 -0.000546 -0.022351 7 8 9 10 1 C 0.429371 0.000134 0.003330 0.003330 2 C 0.000658 0.417232 -0.050181 -0.050181 3 C 0.002368 -0.030169 0.434501 0.004512 4 C 0.002368 -0.030169 0.004512 0.434501 5 N -0.029174 0.004106 -0.022351 -0.000546 6 N -0.029174 0.004106 -0.000546 -0.022351 7 H 0.569741 0.000066 -0.000289 -0.000289 8 H 0.000066 0.612410 -0.005725 -0.005725 9 H -0.000289 -0.005725 0.586909 -0.000117 10 H -0.000289 -0.005725 -0.000117 0.586909 Mulliken charges: 1 1 C 0.287152 2 C -0.172037 3 C 0.213685 4 C 0.213685 5 N -0.365243 6 N -0.365243 7 H 0.054356 8 H 0.033734 9 H 0.049956 10 H 0.049956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.341508 2 C -0.138303 3 C 0.263641 4 C 0.263641 5 N -0.365243 6 N -0.365243 Electronic spatial extent (au): = 409.2304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2967 Tot= 2.2967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2155 YY= -36.7666 ZZ= -30.5297 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7116 YY= -2.2627 ZZ= 3.9742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1243 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7590 XZZ= 0.0000 YZZ= 0.0000 YYZ= 14.4263 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.8928 YYYY= -250.3650 ZZZZ= -223.1328 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.2793 XXZZ= -52.5680 YYZZ= -89.0201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.092515402214D+02 E-N=-1.031928947317D+03 KE= 2.624194631982D+02 Symmetry A1 KE= 1.618779906249D+02 Symmetry A2 KE= 2.693320239177D+00 Symmetry B1 KE= 4.414802943052D+00 Symmetry B2 KE= 9.343334939104D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -15.575983 22.125783 2 (A1)--O -15.575958 22.126287 3 (A1)--O -11.316931 16.028465 4 (A1)--O -11.302335 16.026954 5 (B2)--O -11.302321 16.028120 6 (A1)--O -11.252680 16.024890 7 (A1)--O -1.312975 1.802345 8 (B2)--O -1.195846 2.052797 9 (A1)--O -1.075618 1.668047 10 (B2)--O -0.894534 1.642160 11 (A1)--O -0.889993 1.645626 12 (A1)--O -0.737409 1.041422 13 (B2)--O -0.699083 1.649275 14 (A1)--O -0.650192 1.296741 15 (B2)--O -0.593543 1.351167 16 (A1)--O -0.584085 1.453677 17 (B1)--O -0.573650 1.081436 18 (A1)--O -0.470567 1.824540 19 (A2)--O -0.418542 1.346660 20 (B2)--O -0.412581 1.867373 21 (B1)--O -0.375625 1.125966 22 (A2)--V 0.104040 1.406300 23 (B1)--V 0.118388 1.277537 24 (A1)--V 0.185978 0.605715 25 (B2)--V 0.221881 0.614020 26 (A1)--V 0.231130 0.615997 27 (A1)--V 0.247702 0.648281 28 (B1)--V 0.327819 1.563608 29 (A1)--V 0.380972 1.284075 30 (B2)--V 0.381220 1.371254 31 (B2)--V 0.469760 1.067381 32 (A1)--V 0.494272 1.428372 33 (B2)--V 0.508570 1.103691 34 (A1)--V 0.537687 2.059243 35 (A1)--V 0.646786 1.585143 36 (B1)--V 0.652438 1.913890 37 (B2)--V 0.694157 1.972657 38 (B1)--V 0.715014 1.915113 39 (A1)--V 0.715562 2.018650 40 (A2)--V 0.725410 1.944507 41 (A1)--V 0.727947 1.849525 42 (B2)--V 0.743735 2.412473 43 (B1)--V 0.814196 2.176397 44 (B2)--V 0.819214 2.247555 45 (A1)--V 0.831591 2.614499 46 (A1)--V 0.918029 1.891642 47 (B2)--V 0.947337 2.913512 48 (A1)--V 0.949350 2.898612 49 (A1)--V 0.978366 2.319908 50 (B2)--V 1.059103 2.099979 51 (A1)--V 1.067596 2.118922 52 (B1)--V 1.073360 1.732285 53 (A2)--V 1.089580 2.881791 54 (A1)--V 1.142991 2.645747 55 (B2)--V 1.154359 2.299537 56 (A2)--V 1.188688 1.902280 57 (B1)--V 1.188769 2.999410 58 (B2)--V 1.230586 2.397134 59 (A1)--V 1.252171 2.317842 60 (B1)--V 1.296922 1.898042 61 (A2)--V 1.300731 1.925751 62 (A1)--V 1.304398 2.164256 63 (B2)--V 1.369563 2.339144 64 (B1)--V 1.413307 2.076627 65 (A2)--V 1.514729 2.355493 66 (A1)--V 1.522540 2.370774 67 (A1)--V 1.560285 2.341045 68 (A1)--V 1.682037 2.504013 69 (B2)--V 1.722683 2.798657 70 (B1)--V 1.761275 2.425920 71 (B2)--V 1.764279 2.763335 72 (B2)--V 1.815038 2.867637 73 (A1)--V 1.816232 2.545312 74 (B1)--V 1.901647 2.409260 75 (B2)--V 1.904725 2.798213 76 (A1)--V 1.930105 2.975960 77 (B2)--V 1.935503 3.065472 78 (B1)--V 1.988899 2.518545 79 (A2)--V 1.989644 2.576351 80 (A1)--V 2.045099 3.304002 81 (A2)--V 2.103746 2.840336 82 (A1)--V 2.141450 3.572202 83 (B2)--V 2.148867 3.678975 84 (B2)--V 2.251200 3.435307 85 (A1)--V 2.265337 3.374535 86 (B1)--V 2.309380 2.875769 87 (A1)--V 2.405056 3.888962 88 (B2)--V 2.458045 3.715334 89 (A2)--V 2.471554 3.250661 90 (B1)--V 2.496235 3.439576 91 (A1)--V 2.511585 3.940268 92 (B2)--V 2.572489 3.896568 93 (B1)--V 2.678236 3.490944 94 (A1)--V 2.746614 4.382946 95 (A1)--V 2.807963 4.188804 96 (A2)--V 2.888715 3.744500 97 (B2)--V 2.897241 4.465746 98 (A1)--V 3.022718 4.598748 99 (B2)--V 3.067791 4.343656 100 (A1)--V 3.134123 4.507413 101 (B2)--V 3.212994 4.709254 102 (A1)--V 3.275686 4.783418 103 (B2)--V 3.300075 4.793851 104 (A1)--V 3.771740 5.044165 Total kinetic energy from orbitals= 2.624194631982D+02 Leave Link 601 at Wed Nov 4 04:05:30 2020, MaxMem= 33554432 cpu: 12.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\04-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrimidine\\0,1\C,0,0.,0.,1.278 0600628\C,0,0.,0.,-1.3780350521\C,0,0.,1.1815075058,-0.6501968717\C,0, 0.,-1.1815075058,-0.6501968717\N,0,0.,1.1970739678,0.6859181325\N,0,0. ,-1.1970739678,0.6859181325\H,0,0.,0.,2.3589675151\H,0,0.,0.,-2.456022 2454\H,0,0.,2.1439579733,-1.1448841408\H,0,0.,-2.1439579733,-1.1448841 408\\Version=ES64L-G09RevD.01\State=1-A1\HF=-262.7136528\MP2=-263.5437 103\MP3=-263.563265\MP4D=-263.5850295\MP4DQ=-263.5622262\MP4SDQ=-263.5 705918\CCSD=-263.5716291\CCSD(T)=-263.6098782\RMSD=3.522e-09\PG=C02V [ C2(H1C1C1H1),SGV(C2H2N2)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 7 hours 0 minutes 46.3 seconds. File lengths (MBytes): RWF= 232 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 4 04:05:30 2020.