Entering Gaussian System, Link 0=g09 Input=CH3.inp Output=CH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189644.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189645. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=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 Mar 26 17:10:30 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 CH H 1 CH 2 120. H 1 CH 2 120. 3 180. 0 Variables: CH 1.08131 NAtoms= 4 NQM= 4 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 IAtWgt= 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1 (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 0.000000 2 1 0 0.000000 0.000000 1.081308 3 1 0 0.936440 0.000000 -0.540654 4 1 0 -0.936440 0.000000 -0.540654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.081308 0.000000 3 H 1.081308 1.872881 0.000000 4 H 1.081308 1.872881 1.872881 0.000000 Stoichiometry CH3(2) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.081308 0.000000 3 1 0 0.936440 -0.540654 0.000000 4 1 0 -0.936440 -0.540654 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 Leave Link 202 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 2.043376419935 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 2.043376419935 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 2.043376419935 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 2.043376419935 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 2.043376419935 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 2.043376419935 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 1.769615889158 -1.021688209968 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 18 S 1 bf 46 - 46 1.769615889158 -1.021688209968 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 1.769615889158 -1.021688209968 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 1.769615889158 -1.021688209968 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 1.769615889158 -1.021688209968 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 1.769615889158 -1.021688209968 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 23 S 3 bf 59 - 59 -1.769615889158 -1.021688209968 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 24 S 1 bf 60 - 60 -1.769615889158 -1.021688209968 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 25 S 1 bf 61 - 61 -1.769615889158 -1.021688209968 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 26 P 1 bf 62 - 64 -1.769615889158 -1.021688209968 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 65 - 67 -1.769615889158 -1.021688209968 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 28 D 1 bf 68 - 72 -1.769615889158 -1.021688209968 0.000000000000 0.1057000000D+01 0.1000000000D+01 There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.0 (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= 72 RedAO= T EigKep= 2.75D-03 NBF= 30 8 20 14 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 30 8 20 14 Leave Link 302 at Tue Mar 26 17:10:30 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -39.6489612523178 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A2") (A1') (E') (E') (E') (E') (E") (E") (A2') (E') (E') (A2") (A1') (E") (E") (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A2") (A1') (E') (E') (E") (E") (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') The electronic state of the initial guess is 2-A2". Leave Link 401 at Tue Mar 26 17:10:31 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5468664. IVT= 39210 IEndB= 39210 NGot= 33554432 MDV= 31725667 LenX= 31725667 LenY= 31718826 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -39.5035372465593 DIIS: error= 4.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -39.5035372465593 IErMin= 1 ErrMin= 4.11D-02 ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01 IDIUse=3 WtCom= 5.89D-01 WtEn= 4.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.197 Goal= None Shift= 0.000 GapD= 0.197 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.88D-03 MaxDP=1.35D-01 OVMax= 1.50D-01 Cycle 2 Pass 1 IDiag 1: E= -39.5393706074761 Delta-E= -0.035833360917 Rises=F Damp=T DIIS: error= 1.42D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -39.5393706074761 IErMin= 2 ErrMin= 1.42D-02 ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 1.11D-01 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01 Coeff-Com: -0.504D+00 0.150D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.433D+00 0.143D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=5.33D-02 DE=-3.58D-02 OVMax= 1.17D-01 Cycle 3 Pass 1 IDiag 1: E= -39.5719053358824 Delta-E= -0.032534728406 Rises=F Damp=F DIIS: error= 5.48D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -39.5719053358824 IErMin= 3 ErrMin= 5.48D-03 ErrMax= 5.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.48D-02 Coeff-Com: -0.139D+00 0.233D+00 0.905D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.131D+00 0.220D+00 0.911D+00 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=2.70D-02 DE=-3.25D-02 OVMax= 2.61D-02 Cycle 4 Pass 1 IDiag 1: E= -39.5728078699118 Delta-E= -0.000902534029 Rises=F Damp=F DIIS: error= 9.84D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -39.5728078699118 IErMin= 4 ErrMin= 9.84D-04 ErrMax= 9.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 7.05D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.84D-03 Coeff-Com: 0.106D-01-0.107D-01-0.115D+00 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D-01-0.106D-01-0.114D+00 0.111D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.20D-05 MaxDP=5.99D-03 DE=-9.03D-04 OVMax= 5.90D-03 Cycle 5 Pass 1 IDiag 1: E= -39.5728428526420 Delta-E= -0.000034982730 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -39.5728428526420 IErMin= 5 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.77D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: -0.141D-01 0.216D-01 0.885D-01-0.470D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.140D-01 0.216D-01 0.882D-01-0.468D+00 0.137D+01 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=6.59D-04 DE=-3.50D-05 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: E= -39.5728449710991 Delta-E= -0.000002118457 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -39.5728449710991 IErMin= 6 ErrMin= 9.94D-05 ErrMax= 9.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01 Coeff: -0.144D-02 0.268D-02-0.152D-04-0.717D-01 0.561D-01 0.101D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=8.30D-06 MaxDP=5.78D-04 DE=-2.12D-06 OVMax= 5.74D-04 Cycle 7 Pass 1 IDiag 1: E= -39.5728451969734 Delta-E= -0.000000225874 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -39.5728451969734 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00 Coeff-Com: 0.134D+01 Coeff: -0.404D-03 0.599D-03 0.407D-02-0.394D-02 0.377D-01-0.374D+00 Coeff: 0.134D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=8.31D-05 DE=-2.26D-07 OVMax= 8.45D-05 Cycle 8 Pass 1 IDiag 1: E= -39.5728452020784 Delta-E= -0.000000005105 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -39.5728452020784 IErMin= 8 ErrMin= 3.20D-06 ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01 Coeff-Com: -0.435D+00 0.137D+01 Coeff: -0.163D-04 0.360D-04-0.331D-03-0.204D-02-0.558D-03 0.691D-01 Coeff: -0.435D+00 0.137D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.89D-07 MaxDP=1.94D-05 DE=-5.11D-09 OVMax= 1.99D-05 Cycle 9 Pass 1 IDiag 1: E= -39.5728452022960 Delta-E= -0.000000000218 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -39.5728452022960 IErMin= 9 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02 Coeff-Com: 0.675D-01-0.284D+00 0.123D+01 Coeff: -0.242D-05 0.277D-05 0.747D-04 0.867D-04 0.591D-03-0.985D-02 Coeff: 0.675D-01-0.284D+00 0.123D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.38D-06 DE=-2.18D-10 OVMax= 1.38D-06 Cycle 10 Pass 1 IDiag 1: E= -39.5728452022972 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -39.5728452022972 IErMin=10 ErrMin= 1.10D-08 ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-15 BMatP= 4.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03 Coeff-Com: -0.515D-02 0.259D-01-0.165D+00 0.114D+01 Coeff: -0.100D-06 0.221D-06-0.398D-05-0.102D-04-0.407D-04 0.660D-03 Coeff: -0.515D-02 0.259D-01-0.165D+00 0.114D+01 Gap= 0.225 Goal= None Shift= 0.000 RMSDP=9.20D-10 MaxDP=5.30D-08 DE=-1.14D-12 OVMax= 5.77D-08 SCF Done: E(ROHF) = -39.5728452023 A.U. after 10 cycles NFock= 10 Conv=0.92D-09 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.950786886534D+01 PE=-1.110542591945D+02 EE= 2.231695390120D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Mar 26 17:10:33 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 1.86D-04 Largest core mixing into a valence orbital is 2.23D-05 Largest valence mixing into a core orbital is 2.06D-04 Largest core mixing into a valence orbital is 4.15D-05 Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68 **** Warning!!: The largest alpha MO coefficient is 0.11865799D+02 **** Warning!!: The largest beta MO coefficient is 0.11862694D+02 Singles contribution to E2= -0.2633735985D-02 Leave Link 801 at Tue Mar 26 17:10:34 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33231758 LASXX= 174447 LTotXX= 174447 LenRXX= 358619 LTotAB= 184172 MaxLAS= 685008 LenRXY= 0 NonZer= 533066 LenScr= 1441792 LnRSAI= 685008 LnScr1= 1441792 LExtra= 0 Total= 3927211 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 33231758 LASXX= 134806 LTotXX= 134806 LenRXX= 261658 LTotAB= 126852 MaxLAS= 513756 LenRXY= 0 NonZer= 396464 LenScr= 1179648 LnRSAI= 513756 LnScr1= 1441792 LExtra= 0 Total= 3396854 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.7484289085D-02 E2= -0.2185682300D-01 alpha-beta T2 = 0.3936480376D-01 E2= -0.1306547644D+00 beta-beta T2 = 0.2632383959D-02 E2= -0.8003511689D-02 ANorm= 0.1025210213D+01 E2 = -0.1631488351D+00 EUMP2 = -0.39735994037395D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.39572845202D+02 E(PMP2)= -0.39735994037D+02 Leave Link 804 at Tue Mar 26 17:10:35 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5403492. 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= 2628 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.21382109D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.3992218D-02 conv= 1.00D-05. RLE energy= -0.1600323110 E3= -0.18210992D-01 EROMP3= -0.39754205029D+02 E4(SDQ)= -0.17130961D-02 ROMP4(SDQ)= -0.39755918126D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15996952 E(Corr)= -39.732814719 NORM(A)= 0.10240631D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5082522D-01 conv= 1.00D-05. RLE energy= -0.1627660737 DE(Corr)= -0.17780736 E(CORR)= -39.750652564 Delta=-1.78D-02 NORM(A)= 0.10250303D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3405033D-01 conv= 1.00D-05. RLE energy= -0.1756644797 DE(Corr)= -0.17841256 E(CORR)= -39.751257761 Delta=-6.05D-04 NORM(A)= 0.10303263D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.2903699D-02 conv= 1.00D-05. RLE energy= -0.1823758363 DE(Corr)= -0.18136536 E(CORR)= -39.754210561 Delta=-2.95D-03 NORM(A)= 0.10337388D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.2993117D-03 conv= 1.00D-05. RLE energy= -0.1843506511 DE(Corr)= -0.18306073 E(CORR)= -39.755905930 Delta=-1.70D-03 NORM(A)= 0.10348272D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.9672484D-03 conv= 1.00D-05. RLE energy= -0.1832877331 DE(Corr)= -0.18353745 E(CORR)= -39.756382653 Delta=-4.77D-04 NORM(A)= 0.10342859D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.5363955D-04 conv= 1.00D-05. RLE energy= -0.1832978648 DE(Corr)= -0.18329395 E(CORR)= -39.756139157 Delta= 2.43D-04 NORM(A)= 0.10342919D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.8248865D-05 conv= 1.00D-05. RLE energy= -0.1832962094 DE(Corr)= -0.18329614 E(CORR)= -39.756141344 Delta=-2.19D-06 NORM(A)= 0.10342910D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.0458161D-05 conv= 1.00D-05. RLE energy= -0.1832960396 DE(Corr)= -0.18329594 E(CORR)= -39.756141139 Delta= 2.06D-07 NORM(A)= 0.10342910D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.6203203D-06 conv= 1.00D-05. RLE energy= -0.1832959874 DE(Corr)= -0.18329599 E(CORR)= -39.756141189 Delta=-5.01D-08 NORM(A)= 0.10342910D+01 CI/CC converged in 10 iterations to DelEn=-5.01D-08 Conv= 1.00D-07 ErrA1= 9.62D-06 Conv= 1.00D-05 Largest amplitude= 3.70D-02 Time for triples= 46.57 seconds. T4(CCSD)= -0.48693464D-02 T5(CCSD)= 0.70071609D-04 CCSD(T)= -0.39760940464D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 51.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') (E") (E") (A2') (A1') (E') (E') (A2") (E") (E") (E') (E') (E') (E') (A1') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') (A2") (E') (E') (A1') (E") (E") (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A1') The electronic state is 2-A2". Alpha occ. eigenvalues -- -11.23350 -0.93943 -0.58275 -0.58275 -0.37452 Alpha virt. eigenvalues -- 0.14999 0.22219 0.22219 0.37510 0.37510 Alpha virt. eigenvalues -- 0.44354 0.48378 0.62150 0.66354 0.66354 Alpha virt. eigenvalues -- 0.73131 0.73131 1.02616 1.06726 1.08953 Alpha virt. eigenvalues -- 1.08953 1.15543 1.26747 1.26747 1.44248 Alpha virt. eigenvalues -- 1.44248 1.54465 1.54465 1.81206 2.36675 Alpha virt. eigenvalues -- 2.38797 2.53777 2.53777 2.84229 2.84229 Alpha virt. eigenvalues -- 2.90806 2.90806 3.16204 3.19325 3.22012 Alpha virt. eigenvalues -- 3.23173 3.23173 3.27681 3.27681 3.49468 Alpha virt. eigenvalues -- 3.53594 3.68203 3.68203 3.91098 3.91098 Alpha virt. eigenvalues -- 3.95237 3.95237 4.16302 4.21013 4.21718 Alpha virt. eigenvalues -- 4.27355 4.27355 4.40085 4.40085 4.99246 Alpha virt. eigenvalues -- 5.17192 5.17192 5.20073 5.21417 5.21417 Alpha virt. eigenvalues -- 5.29222 5.29222 5.90329 6.02079 6.02079 Alpha virt. eigenvalues -- 6.54765 13.25132 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -11.23350 -0.93943 -0.58275 -0.58275 -0.37452 1 1 C 1S 0.97873 -0.18073 0.00000 0.00000 0.00000 2 2S -0.00786 0.44413 0.00000 0.00000 0.00000 3 3S 0.04126 0.09531 0.00000 0.00000 0.00000 4 4S 0.00425 0.22057 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.23942 0.00000 6 5PY 0.00000 0.00000 0.23942 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.31675 8 6PX 0.00000 0.00000 0.00000 0.28585 0.00000 9 6PY 0.00000 0.00000 0.28585 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.44592 11 7PX 0.00000 0.00000 0.00000 0.12889 0.00000 12 7PY 0.00000 0.00000 0.12889 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.40377 14 8D 0 -0.00057 -0.01273 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.01684 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.01684 0.00000 19 9D 0 -0.00013 -0.01771 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.01745 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.01745 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00243 25 10F+1 0.00000 0.00000 0.00000 -0.00227 0.00000 26 10F-1 0.00000 0.00000 -0.00227 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00071 -0.00744 0.00000 0.00000 0.00000 31 2 H 1S 0.00005 0.09235 0.16786 0.00000 0.00000 32 2S -0.00008 0.10176 0.26401 0.00000 0.00000 33 3S -0.00068 0.01501 0.10119 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00463 0.00000 35 4PY 0.00034 -0.00907 -0.01453 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893 37 5PX 0.00000 0.00000 0.00000 0.00941 0.00000 38 5PY 0.00007 -0.00271 -0.01776 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916 40 6D 0 0.00007 -0.00046 -0.00209 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00380 43 6D+2 0.00025 -0.00096 -0.00378 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 -0.00209 0.00000 45 3 H 1S 0.00005 0.09235 -0.08393 0.14537 0.00000 46 2S -0.00008 0.10176 -0.13200 0.22864 0.00000 47 3S -0.00068 0.01501 -0.05059 0.08763 0.00000 48 4PX 0.00029 -0.00786 0.00830 -0.00974 0.00000 49 4PY -0.00017 0.00454 -0.00016 0.00830 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893 51 5PX 0.00006 -0.00234 0.01177 -0.01097 0.00000 52 5PY -0.00003 0.00135 0.00262 0.01177 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916 54 6D 0 0.00007 -0.00046 0.00104 -0.00181 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00329 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00190 57 6D+2 -0.00013 0.00048 -0.00252 0.00073 0.00000 58 6D-2 0.00022 -0.00084 0.00073 -0.00336 0.00000 59 4 H 1S 0.00005 0.09235 -0.08393 -0.14537 0.00000 60 2S -0.00008 0.10176 -0.13200 -0.22864 0.00000 61 3S -0.00068 0.01501 -0.05059 -0.08763 0.00000 62 4PX -0.00029 0.00786 -0.00830 -0.00974 0.00000 63 4PY -0.00017 0.00454 -0.00016 -0.00830 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00893 65 5PX -0.00006 0.00234 -0.01177 -0.01097 0.00000 66 5PY -0.00003 0.00135 0.00262 -0.01177 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.01916 68 6D 0 0.00007 -0.00046 0.00104 0.00181 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00329 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00190 71 6D+2 -0.00013 0.00048 -0.00252 -0.00073 0.00000 72 6D-2 -0.00022 0.00084 -0.00073 -0.00336 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.14999 0.22219 0.22219 0.37510 0.37510 1 1 C 1S -0.07642 0.00000 0.00000 0.00000 0.00000 2 2S 0.27545 0.00000 0.00000 0.00000 0.00000 3 3S 0.05983 0.00000 0.00000 0.00000 0.00000 4 4S 3.24545 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.13699 0.00000 -0.07770 0.00000 6 5PY 0.00000 0.00000 -0.13699 0.00000 -0.07770 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -0.34619 0.00000 0.66677 0.00000 9 6PY 0.00000 0.00000 -0.34619 0.00000 0.66677 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -1.77855 0.00000 2.54191 0.00000 12 7PY 0.00000 0.00000 -1.77855 0.00000 2.54191 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00107 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00371 0.00000 0.00952 18 8D-2 0.00000 -0.00371 0.00000 0.00952 0.00000 19 9D 0 -0.14868 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.10116 0.00000 -0.66863 23 9D-2 0.00000 0.10116 0.00000 -0.66863 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00722 0.00000 -0.06129 0.00000 26 10F-1 0.00000 0.00000 0.00722 0.00000 -0.06129 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.01646 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00859 0.00000 0.00738 0.00000 -0.04039 32 2S -0.22172 0.00000 0.11062 0.00000 -2.06703 33 3S -1.33911 0.00000 2.85345 0.00000 -0.98187 34 4PX 0.00000 -0.01435 0.00000 0.00652 0.00000 35 4PY -0.01643 0.00000 0.02505 0.00000 0.03668 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.03950 0.00000 0.15173 0.00000 38 5PY 0.16983 0.00000 -0.19370 0.00000 0.49626 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00755 0.00000 -0.00421 0.00000 0.01285 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00600 0.00000 -0.00904 0.00000 0.04145 44 6D-2 0.00000 0.00028 0.00000 -0.01076 0.00000 45 3 H 1S -0.00859 0.00639 -0.00369 -0.03498 0.02019 46 2S -0.22172 0.09580 -0.05531 -1.79010 1.03351 47 3S -1.33911 2.47116 -1.42673 -0.85032 0.49093 48 4PX -0.01423 0.01520 -0.01706 0.02914 -0.01306 49 4PY 0.00821 -0.01706 -0.00450 -0.01306 0.01406 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.14708 -0.13540 0.10098 0.41012 -0.14918 52 5PY -0.08492 0.10098 -0.01880 -0.14918 0.23786 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00755 -0.00365 0.00211 0.01113 -0.00643 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00300 0.00404 -0.00205 -0.02261 0.00229 58 6D-2 0.00520 -0.00671 0.00404 0.02840 -0.02261 59 4 H 1S -0.00859 -0.00639 -0.00369 0.03498 0.02019 60 2S -0.22172 -0.09580 -0.05531 1.79010 1.03351 61 3S -1.33911 -2.47116 -1.42673 0.85032 0.49093 62 4PX 0.01423 0.01520 0.01706 0.02914 0.01306 63 4PY 0.00821 0.01706 -0.00450 0.01306 0.01406 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.14708 -0.13540 -0.10098 0.41012 0.14918 66 5PY -0.08492 -0.10098 -0.01880 0.14918 0.23786 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00755 0.00365 0.00211 -0.01113 -0.00643 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00300 -0.00404 -0.00205 0.02261 0.00229 72 6D-2 -0.00520 -0.00671 -0.00404 0.02840 0.02261 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.44354 0.48378 0.62150 0.66354 0.66354 1 1 C 1S 0.00000 -0.02075 0.16417 0.00000 0.00000 2 2S 0.00000 0.06802 -0.28598 0.00000 0.00000 3 3S 0.00000 -0.04515 -0.14069 0.00000 0.00000 4 4S 0.00000 3.28062 6.93115 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.30019 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.30019 7 5PZ -0.21301 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.44581 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.44581 10 6PZ -0.81429 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 2.68036 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 2.68036 13 7PZ 1.32432 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 -0.00198 -0.04261 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.04464 18 8D-2 0.00000 0.00000 0.00000 -0.04464 0.00000 19 9D 0 0.00000 -0.08722 -0.73949 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.84246 23 9D-2 0.00000 0.00000 0.00000 -0.84246 0.00000 24 10F 0 -0.01227 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 -0.05473 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.05473 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 -0.08019 -0.11478 0.00000 0.00000 31 2 H 1S 0.00000 -0.05953 0.08051 0.00000 0.09770 32 2S 0.00000 -1.25693 -1.08837 0.00000 -0.87167 33 3S 0.00000 -0.27453 -1.62256 0.00000 -2.66922 34 4PX 0.00000 0.00000 0.00000 0.01667 0.00000 35 4PY 0.00000 0.02575 -0.00010 0.00000 -0.00273 36 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 -0.18485 0.00000 38 5PY 0.00000 0.15062 0.81366 0.00000 0.95813 39 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.01620 0.03544 0.00000 0.02368 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00018 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.02067 0.03919 0.00000 0.04832 44 6D-2 0.00000 0.00000 0.00000 0.00444 0.00000 45 3 H 1S 0.00000 -0.05953 0.08051 0.08461 -0.04885 46 2S 0.00000 -1.25693 -1.08837 -0.75489 0.43584 47 3S 0.00000 -0.27453 -1.62256 -2.31161 1.33461 48 4PX 0.00000 0.02230 -0.00009 0.00212 0.00840 49 4PY 0.00000 -0.01288 0.00005 0.00840 0.01182 50 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.13044 0.70465 0.67239 -0.49493 52 5PY 0.00000 -0.07531 -0.40683 -0.49493 0.10089 53 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.01620 0.03544 0.02051 -0.01184 55 6D+1 -0.00015 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00009 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.01034 -0.01959 -0.01900 0.01541 58 6D-2 0.00000 0.01790 0.03394 0.03735 -0.01900 59 4 H 1S 0.00000 -0.05953 0.08051 -0.08461 -0.04885 60 2S 0.00000 -1.25693 -1.08837 0.75489 0.43584 61 3S 0.00000 -0.27453 -1.62256 2.31161 1.33461 62 4PX 0.00000 -0.02230 0.00009 0.00212 -0.00840 63 4PY 0.00000 -0.01288 0.00005 -0.00840 0.01182 64 4PZ 0.01318 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 -0.13044 -0.70465 0.67239 0.49493 66 5PY 0.00000 -0.07531 -0.40683 0.49493 0.10089 67 5PZ -0.11156 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.01620 0.03544 -0.02051 -0.01184 69 6D+1 0.00015 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00009 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 -0.01034 -0.01959 0.01900 0.01541 72 6D-2 0.00000 -0.01790 -0.03394 0.03735 0.01900 16 17 18 19 20 (E")--V (E")--V (A2')--V (A1')--V (E')--V Eigenvalues -- 0.73131 0.73131 1.02616 1.06726 1.08953 1 1 C 1S 0.00000 0.00000 0.00000 -0.00820 0.00000 2 2S 0.00000 0.00000 0.00000 0.05147 0.00000 3 3S 0.00000 0.00000 0.00000 -0.11998 0.00000 4 4S 0.00000 0.00000 0.00000 2.69501 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12518 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 1.05280 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 1.96556 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.02709 0.00000 15 8D+1 0.00000 -0.00398 0.00000 0.00000 0.00000 16 8D-1 -0.00398 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01773 19 9D 0 0.00000 0.00000 0.00000 -1.48896 0.00000 20 9D+1 0.00000 0.49590 0.00000 0.00000 0.00000 21 9D-1 0.49590 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.06701 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.05784 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.01687 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.01687 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.13905 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 -0.11589 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 -0.00685 0.00000 32 2S 0.00000 0.00000 0.00000 -1.29583 0.00000 33 3S 0.00000 0.00000 0.00000 -0.19794 0.00000 34 4PX 0.00000 0.00000 -0.03880 0.00000 0.05363 35 4PY 0.00000 0.00000 0.00000 0.06165 0.00000 36 4PZ -0.04532 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.77693 0.00000 -0.63240 38 5PY 0.00000 0.00000 0.00000 -0.05535 0.00000 39 5PZ 0.51545 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 -0.00106 0.00000 41 6D+1 0.00000 0.00076 0.00000 0.00000 0.00000 42 6D-1 0.00975 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.01353 0.00000 44 6D-2 0.00000 0.00000 -0.03917 0.00000 -0.01152 45 3 H 1S 0.00000 0.00000 0.00000 -0.00685 0.03854 46 2S 0.00000 0.00000 0.00000 -1.29583 -1.91781 47 3S 0.00000 0.00000 0.00000 -0.19794 -0.45717 48 4PX 0.00000 0.00000 0.01940 0.05339 0.05700 49 4PY 0.00000 0.00000 0.03360 -0.03083 -0.00195 50 4PZ 0.02266 -0.03925 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.38847 -0.04794 -0.12714 52 5PY 0.00000 0.00000 -0.67284 0.02768 -0.29171 53 5PZ -0.25772 0.44639 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 -0.00106 0.02176 55 6D+1 -0.00389 0.00751 0.00000 0.00000 0.00000 56 6D-1 0.00301 -0.00389 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.03392 -0.00676 -0.01425 58 6D-2 0.00000 0.00000 0.01958 0.01171 0.01316 59 4 H 1S 0.00000 0.00000 0.00000 -0.00685 -0.03854 60 2S 0.00000 0.00000 0.00000 -1.29583 1.91781 61 3S 0.00000 0.00000 0.00000 -0.19794 0.45717 62 4PX 0.00000 0.00000 0.01940 -0.05339 0.05700 63 4PY 0.00000 0.00000 -0.03360 -0.03083 0.00195 64 4PZ 0.02266 0.03925 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 -0.38847 0.04794 -0.12714 66 5PY 0.00000 0.00000 0.67284 0.02768 0.29171 67 5PZ -0.25772 -0.44639 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 -0.00106 -0.02176 69 6D+1 0.00389 0.00751 0.00000 0.00000 0.00000 70 6D-1 0.00301 0.00389 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 -0.03392 -0.00676 0.01425 72 6D-2 0.00000 0.00000 0.01958 -0.01171 0.01316 21 22 23 24 25 (E')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 1.08953 1.15543 1.26747 1.26747 1.44248 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.09939 6 5PY -0.12518 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -0.12816 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -3.99515 9 6PY -1.05280 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 -0.66271 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -1.01126 12 7PY -1.96556 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.70669 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 -0.03500 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.03500 0.00000 17 8D+2 0.01773 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.08668 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 1.63295 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 1.63295 0.00000 22 9D+2 1.06701 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 3.79616 24 10F 0 0.00000 0.06066 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.17045 26 10F-1 0.05784 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.08738 0.00000 28 10F-2 0.00000 0.00000 -0.08738 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.04450 0.00000 0.00000 0.00000 0.00000 32 2S 2.21449 0.00000 0.00000 0.00000 0.00000 33 3S 0.52789 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.08837 35 4PY -0.05813 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 -0.06679 0.00000 0.08001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -1.57433 38 5PY -0.04128 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.93103 0.00000 -1.41703 0.00000 40 6D 0 -0.02513 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.02054 0.00000 0.00000 42 6D-1 0.00000 -0.02185 0.00000 0.08319 0.00000 43 6D+2 -0.02138 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.04830 45 3 H 1S 0.02225 0.00000 0.00000 0.00000 -0.13109 46 2S -1.10725 0.00000 0.00000 0.00000 4.98417 47 3S -0.26395 0.00000 0.00000 0.00000 0.25310 48 4PX 0.00195 0.00000 0.00000 0.00000 -0.01286 49 4PY -0.05475 0.00000 0.00000 0.00000 0.05844 50 4PZ 0.00000 -0.06679 0.06929 -0.04001 0.00000 51 5PX 0.29171 0.00000 0.00000 0.00000 -2.32831 52 5PY 0.46398 0.00000 0.00000 0.00000 0.43531 53 5PZ 0.00000 0.93103 -1.22718 0.70851 0.00000 54 6D 0 0.01256 0.00000 0.00000 0.00000 -0.05511 55 6D+1 0.00000 -0.01892 0.06753 -0.02713 0.00000 56 6D-1 0.00000 0.01092 -0.02713 0.03621 0.00000 57 6D+2 0.00329 0.00000 0.00000 0.00000 0.08130 58 6D-2 0.01425 0.00000 0.00000 0.00000 -0.09252 59 4 H 1S 0.02225 0.00000 0.00000 0.00000 0.13109 60 2S -1.10725 0.00000 0.00000 0.00000 -4.98417 61 3S -0.26395 0.00000 0.00000 0.00000 -0.25310 62 4PX -0.00195 0.00000 0.00000 0.00000 -0.01286 63 4PY -0.05475 0.00000 0.00000 0.00000 -0.05844 64 4PZ 0.00000 -0.06679 -0.06929 -0.04001 0.00000 65 5PX -0.29171 0.00000 0.00000 0.00000 -2.32831 66 5PY 0.46398 0.00000 0.00000 0.00000 -0.43531 67 5PZ 0.00000 0.93103 1.22718 0.70851 0.00000 68 6D 0 0.01256 0.00000 0.00000 0.00000 0.05511 69 6D+1 0.00000 0.01892 0.06753 0.02713 0.00000 70 6D-1 0.00000 0.01092 0.02713 0.03621 0.00000 71 6D+2 0.00329 0.00000 0.00000 0.00000 -0.08130 72 6D-2 -0.01425 0.00000 0.00000 0.00000 -0.09252 26 27 28 29 30 (E')--V (E')--V (E')--V (A1')--V (A1')--V Eigenvalues -- 1.44248 1.54465 1.54465 1.81206 2.36675 1 1 C 1S 0.00000 0.00000 0.00000 -0.08795 -0.06877 2 2S 0.00000 0.00000 0.00000 1.53828 1.48618 3 3S 0.00000 0.00000 0.00000 0.82574 0.89956 4 4S 0.00000 0.00000 0.00000 3.94618 4.40945 5 5PX 0.00000 0.23977 0.00000 0.00000 0.00000 6 5PY -0.09939 0.00000 0.23977 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 3.77664 0.00000 0.00000 0.00000 9 6PY -3.99515 0.00000 3.77664 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 2.07761 0.00000 0.00000 0.00000 12 7PY -1.01126 0.00000 2.07761 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.12036 -0.25838 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.08668 0.00000 -0.07029 0.00000 0.00000 18 8D-2 0.00000 -0.07029 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.87691 -0.75977 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 3.79616 0.00000 -0.40652 0.00000 0.00000 23 9D-2 0.00000 -0.40652 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 -0.08624 0.00000 0.00000 0.00000 26 10F-1 0.17045 0.00000 -0.08624 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.19416 -0.55106 31 2 H 1S -0.15137 0.00000 -0.11118 -0.24657 0.53765 32 2S 5.75522 0.00000 -3.35539 -1.26050 -2.51637 33 3S 0.29226 0.00000 -1.83376 -0.88511 -0.52541 34 4PX 0.00000 0.07253 0.00000 0.00000 0.00000 35 4PY -0.04660 0.00000 -0.07498 -0.15270 0.03995 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 -0.93207 0.00000 0.00000 0.00000 38 5PY -2.57963 0.00000 2.69940 1.20589 0.99061 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 -0.06363 0.00000 0.06632 -0.02517 0.03873 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 -0.13946 0.00000 0.12023 -0.04077 0.02631 44 6D-2 0.00000 0.03459 0.00000 0.00000 0.00000 45 3 H 1S 0.07569 -0.09629 0.05559 -0.24657 0.53765 46 2S -2.87761 -2.90585 1.67769 -1.26050 -2.51637 47 3S -0.14613 -1.58808 0.91688 -0.88511 -0.52541 48 4PX 0.05844 -0.03810 0.06387 -0.13224 0.03460 49 4PY 0.05463 0.06387 0.03565 0.07635 -0.01998 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.43531 1.79153 -1.57248 1.04433 0.85789 52 5PY -1.82565 -1.57248 -0.02420 -0.60295 -0.49530 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.03182 0.05743 -0.03316 -0.02517 0.03873 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00136 -0.03709 0.05600 0.02039 -0.01315 58 6D-2 0.08130 0.09882 -0.03709 -0.03531 0.02278 59 4 H 1S 0.07569 0.09629 0.05559 -0.24657 0.53765 60 2S -2.87761 2.90585 1.67769 -1.26050 -2.51637 61 3S -0.14613 1.58808 0.91688 -0.88511 -0.52541 62 4PX -0.05844 -0.03810 -0.06387 0.13224 -0.03460 63 4PY 0.05463 -0.06387 0.03565 0.07635 -0.01998 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.43531 1.79153 1.57248 -1.04433 -0.85789 66 5PY -1.82565 1.57248 -0.02420 -0.60295 -0.49530 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.03182 -0.05743 -0.03316 -0.02517 0.03873 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00136 0.03709 0.05600 0.02039 -0.01315 72 6D-2 -0.08130 0.09882 0.03709 0.03531 -0.02278 31 32 33 34 35 (A2")--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 2.38797 2.53777 2.53777 2.84229 2.84229 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.12892 0.00000 -1.10689 0.00000 6 5PY 0.00000 0.00000 0.12892 0.00000 -1.10689 7 5PZ -1.27862 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 -2.03055 0.00000 5.32675 0.00000 9 6PY 0.00000 0.00000 -2.03055 0.00000 5.32675 10 6PZ 1.63038 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.92326 0.00000 0.80978 0.00000 12 7PY 0.00000 0.00000 -0.92326 0.00000 0.80978 13 7PZ -0.44858 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.26939 0.00000 -0.02260 18 8D-2 0.00000 0.26939 0.00000 -0.02260 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.21859 0.00000 -1.74528 23 9D-2 0.00000 -0.21859 0.00000 -1.74528 0.00000 24 10F 0 0.07759 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.57083 0.00000 0.16378 0.00000 26 10F-1 0.00000 0.00000 0.57083 0.00000 0.16378 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 -0.91843 0.00000 0.42497 32 2S 0.00000 0.00000 2.75619 0.00000 -5.11099 33 3S 0.00000 0.00000 0.05763 0.00000 -0.12488 34 4PX 0.00000 -0.00050 0.00000 0.09115 0.00000 35 4PY 0.00000 0.00000 -0.12012 0.00000 0.18542 36 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.65002 0.00000 -0.08646 0.00000 38 5PY 0.00000 0.00000 -1.00491 0.00000 2.22287 39 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.05109 0.00000 0.29180 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.03545 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 -0.16021 0.00000 0.12322 44 6D-2 0.00000 -0.02558 0.00000 -0.04617 0.00000 45 3 H 1S 0.00000 -0.79538 0.45921 0.36803 -0.21248 46 2S 0.00000 2.38693 -1.37809 -4.42624 2.55549 47 3S 0.00000 0.04991 -0.02882 -0.10815 0.06244 48 4PX 0.00000 -0.09022 0.05179 0.16186 -0.04082 49 4PY 0.00000 0.05179 -0.03041 -0.04082 0.11472 50 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.59118 0.71661 1.64554 -0.99997 52 5PY 0.00000 0.71661 0.23628 -0.99997 0.49087 53 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.04425 -0.02555 0.25271 -0.14590 55 6D+1 0.03070 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.01772 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.05830 -0.05924 -0.07335 -0.00382 58 6D-2 0.00000 -0.12656 0.05830 0.08087 -0.07335 59 4 H 1S 0.00000 0.79538 0.45921 -0.36803 -0.21248 60 2S 0.00000 -2.38693 -1.37809 4.42624 2.55549 61 3S 0.00000 -0.04991 -0.02882 0.10815 0.06244 62 4PX 0.00000 -0.09022 -0.05179 0.16186 0.04082 63 4PY 0.00000 -0.05179 -0.03041 0.04082 0.11472 64 4PZ 0.00892 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 -0.59118 -0.71661 1.64554 0.99997 66 5PY 0.00000 -0.71661 0.23628 0.99997 0.49087 67 5PZ -0.19596 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 -0.04425 -0.02555 -0.25271 -0.14590 69 6D+1 -0.03070 0.00000 0.00000 0.00000 0.00000 70 6D-1 -0.01772 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 -0.05830 -0.05924 0.07335 -0.00382 72 6D-2 0.00000 -0.12656 -0.05830 0.08087 0.07335 36 37 38 39 40 (E")--V (E")--V (A2')--V (A2")--V (E')--V Eigenvalues -- 2.90806 2.90806 3.16204 3.19325 3.22012 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.19429 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.20579 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.78216 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 -0.47705 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.46067 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 -0.30290 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.58464 0.00000 0.00000 0.00000 16 8D-1 0.58464 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.89053 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 -0.17025 0.00000 0.00000 0.00000 21 9D-1 -0.17025 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.43011 24 10F 0 0.00000 0.00000 0.00000 0.97641 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.34962 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.46447 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 -0.46447 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.92309 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 -0.30018 0.00000 -0.23832 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.28816 0.00000 0.00000 -0.19531 0.00000 37 5PX 0.00000 0.00000 0.51623 0.00000 -0.41800 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.29666 0.00000 0.00000 0.48877 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 -0.16484 0.00000 0.00000 0.00000 42 6D-1 -0.22601 0.00000 0.00000 0.02882 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 -0.01479 0.00000 0.23969 45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.17330 46 2S 0.00000 0.00000 0.00000 0.00000 0.10021 47 3S 0.00000 0.00000 0.00000 0.00000 0.04348 48 4PX 0.00000 0.00000 0.15009 0.00000 -0.33457 49 4PY 0.00000 0.00000 0.25996 0.00000 0.05557 50 4PZ -0.14408 0.24955 0.00000 -0.19531 0.00000 51 5PX 0.00000 0.00000 -0.25811 0.00000 0.41863 52 5PY 0.00000 0.00000 -0.44707 0.00000 -0.48303 53 5PZ 0.14833 -0.25691 0.00000 0.48877 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01745 55 6D+1 0.02648 -0.21072 0.00000 0.02495 0.00000 56 6D-1 -0.18013 0.02648 0.00000 -0.01441 0.00000 57 6D+2 0.00000 0.00000 0.01281 0.00000 0.09634 58 6D-2 0.00000 0.00000 0.00739 0.00000 0.07283 59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.17330 60 2S 0.00000 0.00000 0.00000 0.00000 -0.10021 61 3S 0.00000 0.00000 0.00000 0.00000 -0.04348 62 4PX 0.00000 0.00000 0.15009 0.00000 -0.33457 63 4PY 0.00000 0.00000 -0.25996 0.00000 -0.05557 64 4PZ -0.14408 -0.24955 0.00000 -0.19531 0.00000 65 5PX 0.00000 0.00000 -0.25811 0.00000 0.41863 66 5PY 0.00000 0.00000 0.44707 0.00000 0.48303 67 5PZ 0.14833 0.25691 0.00000 0.48877 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.01745 69 6D+1 -0.02648 -0.21072 0.00000 -0.02495 0.00000 70 6D-1 -0.18013 -0.02648 0.00000 -0.01441 0.00000 71 6D+2 0.00000 0.00000 -0.01281 0.00000 -0.09634 72 6D-2 0.00000 0.00000 0.00739 0.00000 0.07283 41 42 43 44 45 (E')--V (A1')--V (E")--V (E")--V (A1")--V Eigenvalues -- 3.23173 3.23173 3.27681 3.27681 3.49468 1 1 C 1S 0.00000 -0.02499 0.00000 0.00000 0.00000 2 2S 0.00000 0.28968 0.00000 0.00000 0.00000 3 3S 0.00000 -0.03669 0.00000 0.00000 0.00000 4 4S 0.00000 1.17552 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.19429 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.78216 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY -0.46067 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.97171 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 -0.76486 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.76486 0.00000 17 8D+2 -0.89053 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -1.02516 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 1.25876 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 1.25876 0.00000 22 9D+2 1.43011 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.34962 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.74243 0.00000 28 10F-2 0.00000 0.00000 -0.74243 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 -0.49642 0.00000 0.00000 0.00000 31 2 H 1S 0.20011 -0.07481 0.00000 0.00000 0.00000 32 2S 0.11572 -0.65086 0.00000 0.00000 0.00000 33 3S 0.05021 -0.08290 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.36665 0.32215 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 -0.08942 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.69751 -0.09053 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.72260 0.00000 40 6D 0 -0.02015 0.06834 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 -0.32206 0.00000 0.58031 42 6D-1 0.00000 0.00000 0.00000 0.22717 0.00000 43 6D+2 0.01721 -0.01472 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.10006 -0.07481 0.00000 0.00000 0.00000 46 2S -0.05786 -0.65086 0.00000 0.00000 0.00000 47 3S -0.02510 -0.08290 0.00000 0.00000 0.00000 48 4PX 0.05557 0.27899 0.00000 0.00000 0.00000 49 4PY -0.27040 -0.16107 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 -0.07744 0.04471 0.00000 51 5PX -0.48303 -0.07841 0.00000 0.00000 0.00000 52 5PY -0.13912 0.04527 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 -0.62579 0.36130 0.00000 54 6D 0 0.01008 0.06834 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.08986 -0.23782 -0.29015 56 6D-1 0.00000 0.00000 -0.23782 -0.18476 -0.50256 57 6D+2 0.18407 0.00736 0.00000 0.00000 0.00000 58 6D-2 0.09634 -0.01274 0.00000 0.00000 0.00000 59 4 H 1S -0.10006 -0.07481 0.00000 0.00000 0.00000 60 2S -0.05786 -0.65086 0.00000 0.00000 0.00000 61 3S -0.02510 -0.08290 0.00000 0.00000 0.00000 62 4PX -0.05557 -0.27899 0.00000 0.00000 0.00000 63 4PY -0.27040 -0.16107 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.07744 0.04471 0.00000 65 5PX 0.48303 0.07841 0.00000 0.00000 0.00000 66 5PY -0.13912 0.04527 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.62579 0.36130 0.00000 68 6D 0 0.01008 0.06834 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.08986 0.23782 -0.29015 70 6D-1 0.00000 0.00000 0.23782 -0.18476 0.50256 71 6D+2 0.18407 0.00736 0.00000 0.00000 0.00000 72 6D-2 -0.09634 0.01274 0.00000 0.00000 0.00000 46 47 48 49 50 (A1')--V (E')--V (E')--V (E")--V (E")--V Eigenvalues -- 3.53594 3.68203 3.68203 3.91098 3.91098 1 1 C 1S -0.08195 0.00000 0.00000 0.00000 0.00000 2 2S 0.10906 0.00000 0.00000 0.00000 0.00000 3 3S 0.35741 0.00000 0.00000 0.00000 0.00000 4 4S 1.09131 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.75245 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.75245 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 5.33572 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 5.33572 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 1.34591 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 1.34591 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.16044 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.20557 16 8D-1 0.00000 0.00000 0.00000 0.20557 0.00000 17 8D+2 0.00000 0.00000 -0.12142 0.00000 0.00000 18 8D-2 0.00000 -0.12142 0.00000 0.00000 0.00000 19 9D 0 -0.44116 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.31916 21 9D-1 0.00000 0.00000 0.00000 -0.31916 0.00000 22 9D+2 0.00000 0.00000 -2.46002 0.00000 0.00000 23 9D-2 0.00000 -2.46002 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 -0.52831 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 -0.52831 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.49016 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.49016 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.40180 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.43646 0.00000 -0.57543 0.00000 0.00000 32 2S -0.04531 0.00000 -4.77091 0.00000 0.00000 33 3S -0.29294 0.00000 -0.93878 0.00000 0.00000 34 4PX 0.00000 0.13886 0.00000 0.00000 0.00000 35 4PY -0.16203 0.00000 -0.24124 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 -0.67577 0.00000 37 5PX 0.00000 0.13777 0.00000 0.00000 0.00000 38 5PY 0.25613 0.00000 2.67989 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.70079 0.00000 40 6D 0 0.46711 0.00000 -0.08925 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.56921 42 6D-1 0.00000 0.00000 0.00000 -0.30752 0.00000 43 6D+2 -0.01532 0.00000 0.64436 0.00000 0.00000 44 6D-2 0.00000 0.08047 0.00000 0.00000 0.00000 45 3 H 1S -0.43646 -0.49834 0.28772 0.00000 0.00000 46 2S -0.04531 -4.13173 2.38545 0.00000 0.00000 47 3S -0.29294 -0.81301 0.46939 0.00000 0.00000 48 4PX -0.14033 -0.14622 0.16459 0.00000 0.00000 49 4PY 0.08102 0.16459 0.04383 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.33788 -0.58523 51 5PX 0.22181 2.04436 -1.10077 0.00000 0.00000 52 5PY -0.12806 -1.10077 0.77330 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 -0.35039 0.60690 54 6D 0 0.46711 -0.07730 0.04463 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 -0.11331 -0.37294 56 6D-1 0.00000 0.00000 0.00000 -0.50379 -0.11331 57 6D+2 0.00766 -0.24418 0.22144 0.00000 0.00000 58 6D-2 -0.01327 0.50339 -0.24418 0.00000 0.00000 59 4 H 1S -0.43646 0.49834 0.28772 0.00000 0.00000 60 2S -0.04531 4.13173 2.38545 0.00000 0.00000 61 3S -0.29294 0.81301 0.46939 0.00000 0.00000 62 4PX 0.14033 -0.14622 -0.16459 0.00000 0.00000 63 4PY 0.08102 -0.16459 0.04383 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.33788 0.58523 65 5PX -0.22181 2.04436 1.10077 0.00000 0.00000 66 5PY -0.12806 1.10077 0.77330 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 -0.35039 -0.60690 68 6D 0 0.46711 0.07730 0.04463 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.11331 -0.37294 70 6D-1 0.00000 0.00000 0.00000 -0.50379 0.11331 71 6D+2 0.00766 0.24418 0.22144 0.00000 0.00000 72 6D-2 0.01327 0.50339 0.24418 0.00000 0.00000 51 52 53 54 55 (E')--V (E')--V (A2')--V (A1')--V (A2")--V Eigenvalues -- 3.95237 3.95237 4.16302 4.21013 4.21718 1 1 C 1S 0.00000 0.00000 0.00000 0.02885 0.00000 2 2S 0.00000 0.00000 0.00000 0.73996 0.00000 3 3S 0.00000 0.00000 0.00000 0.49972 0.00000 4 4S 0.00000 0.00000 0.00000 0.48625 0.00000 5 5PX 0.00000 0.07613 0.00000 0.00000 0.00000 6 5PY 0.07613 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.05656 8 6PX 0.00000 -0.02168 0.00000 0.00000 0.00000 9 6PY -0.02168 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.46465 11 7PX 0.00000 0.38091 0.00000 0.00000 0.00000 12 7PY 0.38091 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.31163 14 8D 0 0.00000 0.00000 0.00000 0.07095 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.34435 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 -0.34435 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.10484 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.68340 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.68340 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.13133 25 10F+1 0.00000 -0.54120 0.00000 0.00000 0.00000 26 10F-1 -0.54120 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 -0.49935 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 -0.53619 0.00000 31 2 H 1S -0.18145 0.00000 0.00000 -0.20496 0.00000 32 2S 0.35512 0.00000 0.00000 -0.16032 0.00000 33 3S -0.49590 0.00000 0.00000 -0.19790 0.00000 34 4PX 0.00000 0.30236 0.36786 0.00000 0.00000 35 4PY -0.29897 0.00000 0.00000 -0.28028 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919 37 5PX 0.00000 -0.51854 -0.57718 0.00000 0.00000 38 5PY 0.31073 0.00000 0.00000 0.50269 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397 40 6D 0 0.68196 0.00000 0.00000 -0.19042 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.32512 43 6D+2 -0.20135 0.00000 0.00000 0.55579 0.00000 44 6D-2 0.00000 -0.09265 0.69821 0.00000 0.00000 45 3 H 1S 0.09073 -0.15714 0.00000 -0.20496 0.00000 46 2S -0.17756 0.30754 0.00000 -0.16032 0.00000 47 3S 0.24795 -0.42946 0.00000 -0.19790 0.00000 48 4PX 0.26039 -0.14864 -0.18393 -0.24273 0.00000 49 4PY 0.15203 0.26039 -0.31858 0.14014 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919 51 5PX -0.35908 0.10341 0.28859 0.43535 0.00000 52 5PY -0.31122 -0.35908 0.49985 -0.25135 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397 54 6D 0 -0.34098 0.59060 0.00000 -0.19042 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.28156 56 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16256 57 6D+2 -0.11983 0.04707 -0.60467 -0.27790 0.00000 58 6D-2 0.04707 -0.17418 -0.34911 0.48133 0.00000 59 4 H 1S 0.09073 0.15714 0.00000 -0.20496 0.00000 60 2S -0.17756 -0.30754 0.00000 -0.16032 0.00000 61 3S 0.24795 0.42946 0.00000 -0.19790 0.00000 62 4PX -0.26039 -0.14864 -0.18393 0.24273 0.00000 63 4PY 0.15203 -0.26039 0.31858 0.14014 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.68919 65 5PX 0.35908 0.10341 0.28859 -0.43535 0.00000 66 5PY -0.31122 0.35908 -0.49985 -0.25135 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 -0.62397 68 6D 0 -0.34098 -0.59060 0.00000 -0.19042 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 -0.28156 70 6D-1 0.00000 0.00000 0.00000 0.00000 -0.16256 71 6D+2 -0.11983 -0.04707 0.60467 -0.27790 0.00000 72 6D-2 -0.04707 -0.17418 -0.34911 -0.48133 0.00000 56 57 58 59 60 (E')--V (E')--V (E")--V (E")--V (A2")--V Eigenvalues -- 4.27355 4.27355 4.40085 4.40085 4.99246 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5PX -0.15165 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.15165 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.16089 8 6PX 1.30029 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -1.30029 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.58214 11 7PX -0.51349 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.51349 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02807 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.26353 0.00000 16 8D-1 0.00000 0.00000 -0.26353 0.00000 0.00000 17 8D+2 0.00000 -0.04588 0.00000 0.00000 0.00000 18 8D-2 0.04588 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.50904 0.00000 21 9D-1 0.00000 0.00000 -0.50904 0.00000 0.00000 22 9D+2 0.00000 1.26719 0.00000 0.00000 0.00000 23 9D-2 -1.26719 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 -1.10523 25 10F+1 -0.32412 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.32412 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.38854 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 -0.38854 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.24849 0.00000 0.00000 0.00000 32 2S 0.00000 1.35107 0.00000 0.00000 0.00000 33 3S 0.00000 -0.32441 0.00000 0.00000 0.00000 34 4PX -1.01280 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.01343 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.61699 0.00000 -0.33889 37 5PX 1.19051 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.74786 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.69966 0.00000 -0.48577 40 6D 0 0.00000 -0.25386 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.58963 0.00000 42 6D-1 0.00000 0.00000 -0.51169 0.00000 0.83588 43 6D+2 0.00000 -0.12510 0.00000 0.00000 0.00000 44 6D-2 -0.28418 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.21519 -0.12424 0.00000 0.00000 0.00000 46 2S -1.17006 -0.67553 0.00000 0.00000 0.00000 47 3S 0.28095 0.16221 0.00000 0.00000 0.00000 48 4PX -0.24313 0.44437 0.00000 0.00000 0.00000 49 4PY -0.44437 0.75625 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.30849 -0.53433 -0.33889 51 5PX 0.85852 -0.19168 0.00000 0.00000 0.00000 52 5PY 0.19168 -1.07985 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 -0.34983 0.60592 -0.48577 54 6D 0 0.21985 0.12693 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.47689 -0.23636 0.72389 56 6D-1 0.00000 0.00000 0.31430 0.47689 -0.41794 57 6D+2 -0.17722 0.18186 0.00000 0.00000 0.00000 58 6D-2 0.02278 0.17722 0.00000 0.00000 0.00000 59 4 H 1S 0.21519 -0.12424 0.00000 0.00000 0.00000 60 2S 1.17006 -0.67553 0.00000 0.00000 0.00000 61 3S -0.28095 0.16221 0.00000 0.00000 0.00000 62 4PX -0.24313 -0.44437 0.00000 0.00000 0.00000 63 4PY 0.44437 0.75625 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.30849 0.53433 -0.33889 65 5PX 0.85852 0.19168 0.00000 0.00000 0.00000 66 5PY -0.19168 -1.07985 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 -0.34983 -0.60592 -0.48577 68 6D 0 -0.21985 0.12693 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 -0.47689 -0.23636 -0.72389 70 6D-1 0.00000 0.00000 0.31430 -0.47689 -0.41794 71 6D+2 0.17722 0.18186 0.00000 0.00000 0.00000 72 6D-2 0.02278 -0.17722 0.00000 0.00000 0.00000 61 62 63 64 65 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 5.17192 5.17192 5.20073 5.21417 5.21417 1 1 C 1S 0.00000 0.00000 -0.42089 0.00000 0.00000 2 2S 0.00000 0.00000 0.33800 0.00000 0.00000 3 3S 0.00000 0.00000 1.40407 0.00000 0.00000 4 4S 0.00000 0.00000 -0.50712 0.00000 0.00000 5 5PX -0.82450 0.00000 0.00000 0.38914 0.00000 6 5PY 0.00000 -0.82450 0.00000 0.00000 0.38914 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 1.88940 0.00000 0.00000 3.00047 0.00000 9 6PY 0.00000 1.88940 0.00000 0.00000 3.00047 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.07506 0.00000 0.00000 0.64788 0.00000 12 7PY 0.00000 0.07506 0.00000 0.00000 0.64788 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.83221 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.25560 0.00000 0.00000 0.09737 18 8D-2 0.25560 0.00000 0.00000 0.09737 0.00000 19 9D 0 0.00000 0.00000 0.31061 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.38025 0.00000 0.00000 0.79258 23 9D-2 -0.38025 0.00000 0.00000 0.79258 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 -0.80074 0.00000 0.00000 -0.22738 0.00000 26 10F-1 0.00000 -0.80074 0.00000 0.00000 -0.22738 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 -0.26384 0.00000 0.00000 31 2 H 1S 0.00000 -0.69653 -0.12390 0.00000 0.42778 32 2S 0.00000 -0.53889 -0.22651 0.00000 -2.31285 33 3S 0.00000 0.18916 0.14855 0.00000 -0.44191 34 4PX -0.08638 0.00000 0.00000 -0.06271 0.00000 35 4PY 0.00000 0.62942 0.61368 0.00000 -0.01483 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX -0.39500 0.00000 0.00000 -1.10580 0.00000 38 5PY 0.00000 -0.38934 0.05665 0.00000 1.68565 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.11384 0.24031 0.00000 0.59127 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 -0.62267 0.54534 0.00000 0.57668 44 6D-2 0.61772 0.00000 0.00000 0.97475 0.00000 45 3 H 1S -0.60322 0.34827 -0.12390 0.37047 -0.21389 46 2S -0.46670 0.26945 -0.22651 -2.00298 1.15642 47 3S 0.16382 -0.09458 0.14855 -0.38270 0.22095 48 4PX 0.45047 -0.30995 0.53146 -0.02680 -0.02074 49 4PY -0.30995 0.09257 -0.30684 -0.02074 -0.05074 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.39076 -0.00245 0.04906 0.98779 -1.20873 52 5PY -0.00245 -0.39358 -0.02832 -1.20873 -0.40794 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 -0.09859 0.05692 0.24031 0.51205 -0.29563 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.53711 0.30763 -0.27267 0.17237 0.87523 58 6D-2 -0.31257 0.53711 0.47228 0.67620 0.17237 59 4 H 1S 0.60322 0.34827 -0.12390 -0.37047 -0.21389 60 2S 0.46670 0.26945 -0.22651 2.00298 1.15642 61 3S -0.16382 -0.09458 0.14855 0.38270 0.22095 62 4PX 0.45047 0.30995 -0.53146 -0.02680 0.02074 63 4PY 0.30995 0.09257 -0.30684 0.02074 -0.05074 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.39076 0.00245 -0.04906 0.98779 1.20873 66 5PY 0.00245 -0.39358 -0.02832 1.20873 -0.40794 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.09859 0.05692 0.24031 -0.51205 -0.29563 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.53711 0.30763 -0.27267 -0.17237 0.87523 72 6D-2 -0.31257 -0.53711 -0.47228 0.67620 -0.17237 66 67 68 69 70 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 5.29222 5.29222 5.90329 6.02079 6.02079 1 1 C 1S 0.00000 0.00000 0.15993 0.00000 0.00000 2 2S 0.00000 0.00000 1.44373 0.00000 0.00000 3 3S 0.00000 0.00000 0.87687 0.00000 0.00000 4 4S 0.00000 0.00000 2.33465 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.10112 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.10112 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 5.54570 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 5.54570 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.82355 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.82355 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.30064 0.00000 0.00000 15 8D+1 -0.82807 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.82807 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 -1.50830 18 8D-2 0.00000 0.00000 0.00000 -1.50830 0.00000 19 9D 0 0.00000 0.00000 -0.21263 0.00000 0.00000 20 9D+1 -0.58372 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.58372 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.77263 23 9D-2 0.00000 0.00000 0.00000 -1.77263 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 -0.57401 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.57401 27 10F+2 0.00000 1.08309 0.00000 0.00000 0.00000 28 10F-2 1.08309 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 1.36353 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 1.00568 0.00000 -0.36341 32 2S 0.00000 0.00000 -1.62671 0.00000 -5.37331 33 3S 0.00000 0.00000 -0.40170 0.00000 -0.14825 34 4PX 0.00000 0.00000 0.00000 0.06777 0.00000 35 4PY 0.00000 0.00000 -0.62942 0.00000 1.17914 36 4PZ 0.00000 0.54136 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.07327 0.00000 38 5PY 0.00000 0.00000 1.19640 0.00000 2.42635 39 5PZ 0.00000 0.56486 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.40947 0.00000 0.48998 41 6D+1 -0.22588 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -1.05357 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.19480 0.00000 0.88327 44 6D-2 0.00000 0.00000 0.00000 -0.18879 0.00000 45 3 H 1S 0.00000 0.00000 1.00568 -0.31473 0.18171 46 2S 0.00000 0.00000 -1.62671 -4.65342 2.68665 47 3S 0.00000 0.00000 -0.40170 -0.12839 0.07413 48 4PX 0.00000 0.00000 -0.54510 0.90130 -0.48124 49 4PY 0.00000 0.00000 0.31471 -0.48124 0.34561 50 4PZ 0.46884 -0.27068 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 1.03611 1.83808 -1.01891 52 5PY 0.00000 0.00000 -0.59820 -1.01891 0.66154 53 5PZ 0.48918 -0.28243 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.40947 0.42433 -0.24499 55 6D+1 -0.84665 0.35840 0.00000 0.00000 0.00000 56 6D-1 0.35840 -0.43280 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 -0.09740 -0.46421 0.07923 58 6D-2 0.00000 0.00000 0.16871 0.61526 -0.46421 59 4 H 1S 0.00000 0.00000 1.00568 0.31473 0.18171 60 2S 0.00000 0.00000 -1.62671 4.65342 2.68665 61 3S 0.00000 0.00000 -0.40170 0.12839 0.07413 62 4PX 0.00000 0.00000 0.54510 0.90130 0.48124 63 4PY 0.00000 0.00000 0.31471 0.48124 0.34561 64 4PZ -0.46884 -0.27068 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 -1.03611 1.83808 1.01891 66 5PY 0.00000 0.00000 -0.59820 1.01891 0.66154 67 5PZ -0.48918 -0.28243 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.40947 -0.42433 -0.24499 69 6D+1 -0.84665 -0.35840 0.00000 0.00000 0.00000 70 6D-1 -0.35840 -0.43280 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 -0.09740 0.46421 0.07923 72 6D-2 0.00000 0.00000 -0.16871 0.61526 0.46421 71 72 (A2')--V (A1')--V Eigenvalues -- 6.54765 13.25132 1 1 C 1S 0.00000 2.33606 2 2S 0.00000 11.86477 3 3S 0.00000 -2.42997 4 4S 0.00000 5.66728 5 5PX 0.00000 0.00000 6 5PY 0.00000 0.00000 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 9 6PY 0.00000 0.00000 10 6PZ 0.00000 0.00000 11 7PX 0.00000 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 14 8D 0 0.00000 -0.87520 15 8D+1 0.00000 0.00000 16 8D-1 0.00000 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 19 9D 0 0.00000 -2.22519 20 9D+1 0.00000 0.00000 21 9D-1 0.00000 0.00000 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 24 10F 0 0.00000 0.00000 25 10F+1 0.00000 0.00000 26 10F-1 0.00000 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 29 10F+3 2.31212 0.00000 30 10F-3 0.00000 -1.12190 31 2 H 1S 0.00000 -0.09720 32 2S 0.00000 -5.54768 33 3S 0.00000 -0.73713 34 4PX 0.84289 0.00000 35 4PY 0.00000 0.58049 36 4PZ 0.00000 0.00000 37 5PX 0.37391 0.00000 38 5PY 0.00000 2.82728 39 5PZ 0.00000 0.00000 40 6D 0 0.00000 0.37265 41 6D+1 0.00000 0.00000 42 6D-1 0.00000 0.00000 43 6D+2 0.00000 0.60307 44 6D-2 -0.92783 0.00000 45 3 H 1S 0.00000 -0.09720 46 2S 0.00000 -5.54768 47 3S 0.00000 -0.73713 48 4PX -0.42145 0.50272 49 4PY -0.72997 -0.29024 50 4PZ 0.00000 0.00000 51 5PX -0.18696 2.44850 52 5PY -0.32382 -1.41364 53 5PZ 0.00000 0.00000 54 6D 0 0.00000 0.37265 55 6D+1 0.00000 0.00000 56 6D-1 0.00000 0.00000 57 6D+2 0.80352 -0.30154 58 6D-2 0.46391 0.52228 59 4 H 1S 0.00000 -0.09720 60 2S 0.00000 -5.54768 61 3S 0.00000 -0.73713 62 4PX -0.42145 -0.50272 63 4PY 0.72997 -0.29024 64 4PZ 0.00000 0.00000 65 5PX -0.18696 -2.44850 66 5PY 0.32382 -1.41364 67 5PZ 0.00000 0.00000 68 6D 0 0.00000 0.37265 69 6D+1 0.00000 0.00000 70 6D-1 0.00000 0.00000 71 6D+2 -0.80352 -0.30154 72 6D-2 0.46391 -0.52228 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 0.99057 2 2S -0.08796 0.19731 3 3S 0.02315 0.04201 0.01079 4 4S -0.03571 0.09793 0.02120 0.04867 5 5PX 0.00000 0.00000 0.00000 0.00000 0.05732 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.06844 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03086 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00174 -0.00565 -0.00124 -0.00281 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00403 19 9D 0 0.00307 -0.00787 -0.00169 -0.00391 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00418 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00054 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00065 -0.00330 -0.00074 -0.00164 0.00000 31 2 H 1S -0.01664 0.04102 0.00880 0.02037 0.00000 32 2S -0.01847 0.04519 0.00970 0.02244 0.00000 33 3S -0.00338 0.00667 0.00140 0.00331 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00111 35 4PY 0.00197 -0.00403 -0.00085 -0.00200 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00225 38 5PY 0.00056 -0.00120 -0.00026 -0.00060 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00042 -0.00043 -0.00008 -0.00021 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00050 45 3 H 1S -0.01664 0.04102 0.00880 0.02037 0.03480 46 2S -0.01847 0.04519 0.00970 0.02244 0.05474 47 3S -0.00338 0.00667 0.00140 0.00331 0.02098 48 4PX 0.00171 -0.00349 -0.00074 -0.00173 -0.00233 49 4PY -0.00099 0.00202 0.00043 0.00100 0.00199 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00048 -0.00104 -0.00022 -0.00052 -0.00263 52 5PY -0.00028 0.00060 0.00013 0.00030 0.00282 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00015 -0.00020 -0.00004 -0.00010 -0.00043 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00021 0.00022 0.00004 0.00011 0.00018 58 6D-2 0.00036 -0.00037 -0.00007 -0.00018 -0.00080 59 4 H 1S -0.01664 0.04102 0.00880 0.02037 -0.03480 60 2S -0.01847 0.04519 0.00970 0.02244 -0.05474 61 3S -0.00338 0.00667 0.00140 0.00331 -0.02098 62 4PX -0.00171 0.00349 0.00074 0.00173 -0.00233 63 4PY -0.00099 0.00202 0.00043 0.00100 -0.00199 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00048 0.00104 0.00022 0.00052 -0.00263 66 5PY -0.00028 0.00060 0.00013 0.00030 -0.00282 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00043 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00021 0.00022 0.00004 0.00011 -0.00018 72 6D-2 -0.00036 0.00037 0.00007 0.00018 -0.00080 6 7 8 9 10 6 5PY 0.05732 7 5PZ 0.00000 0.10033 8 6PX 0.00000 0.00000 0.08171 9 6PY 0.06844 0.00000 0.00000 0.08171 10 6PZ 0.00000 0.14125 0.00000 0.00000 0.19885 11 7PX 0.00000 0.00000 0.03684 0.00000 0.00000 12 7PY 0.03086 0.00000 0.00000 0.03684 0.00000 13 7PZ 0.00000 0.12790 0.00000 0.00000 0.18005 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00403 0.00000 0.00000 -0.00481 0.00000 18 8D-2 0.00000 0.00000 -0.00481 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00418 0.00000 0.00000 -0.00499 0.00000 23 9D-2 0.00000 0.00000 -0.00499 0.00000 0.00000 24 10F 0 0.00000 0.00077 0.00000 0.00000 0.00108 25 10F+1 0.00000 0.00000 -0.00065 0.00000 0.00000 26 10F-1 -0.00054 0.00000 0.00000 -0.00065 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.04019 0.00000 0.00000 0.04798 0.00000 32 2S 0.06321 0.00000 0.00000 0.07547 0.00000 33 3S 0.02423 0.00000 0.00000 0.02893 0.00000 34 4PX 0.00000 0.00000 0.00132 0.00000 0.00000 35 4PY -0.00348 0.00000 0.00000 -0.00415 0.00000 36 4PZ 0.00000 0.00283 0.00000 0.00000 0.00398 37 5PX 0.00000 0.00000 0.00269 0.00000 0.00000 38 5PY -0.00425 0.00000 0.00000 -0.00508 0.00000 39 5PZ 0.00000 0.00607 0.00000 0.00000 0.00855 40 6D 0 -0.00050 0.00000 0.00000 -0.00060 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.00120 0.00000 0.00000 -0.00169 43 6D+2 -0.00091 0.00000 0.00000 -0.00108 0.00000 44 6D-2 0.00000 0.00000 -0.00060 0.00000 0.00000 45 3 H 1S -0.02009 0.00000 0.04155 -0.02399 0.00000 46 2S -0.03160 0.00000 0.06536 -0.03773 0.00000 47 3S -0.01211 0.00000 0.02505 -0.01446 0.00000 48 4PX 0.00199 0.00000 -0.00278 0.00237 0.00000 49 4PY -0.00004 0.00000 0.00237 -0.00004 0.00000 50 4PZ 0.00000 0.00283 0.00000 0.00000 0.00398 51 5PX 0.00282 0.00000 -0.00314 0.00336 0.00000 52 5PY 0.00063 0.00000 0.00336 0.00075 0.00000 53 5PZ 0.00000 0.00607 0.00000 0.00000 0.00855 54 6D 0 0.00025 0.00000 -0.00052 0.00030 0.00000 55 6D+1 0.00000 -0.00104 0.00000 0.00000 -0.00147 56 6D-1 0.00000 0.00060 0.00000 0.00000 0.00085 57 6D+2 -0.00060 0.00000 0.00021 -0.00072 0.00000 58 6D-2 0.00018 0.00000 -0.00096 0.00021 0.00000 59 4 H 1S -0.02009 0.00000 -0.04155 -0.02399 0.00000 60 2S -0.03160 0.00000 -0.06536 -0.03773 0.00000 61 3S -0.01211 0.00000 -0.02505 -0.01446 0.00000 62 4PX -0.00199 0.00000 -0.00278 -0.00237 0.00000 63 4PY -0.00004 0.00000 -0.00237 -0.00004 0.00000 64 4PZ 0.00000 0.00283 0.00000 0.00000 0.00398 65 5PX -0.00282 0.00000 -0.00314 -0.00336 0.00000 66 5PY 0.00063 0.00000 -0.00336 0.00075 0.00000 67 5PZ 0.00000 0.00607 0.00000 0.00000 0.00855 68 6D 0 0.00025 0.00000 0.00052 0.00030 0.00000 69 6D+1 0.00000 0.00104 0.00000 0.00000 0.00147 70 6D-1 0.00000 0.00060 0.00000 0.00000 0.00085 71 6D+2 -0.00060 0.00000 -0.00021 -0.00072 0.00000 72 6D-2 -0.00018 0.00000 -0.00096 -0.00021 0.00000 11 12 13 14 15 11 7PX 0.01661 12 7PY 0.00000 0.01661 13 7PZ 0.00000 0.00000 0.16303 14 8D 0 0.00000 0.00000 0.00000 0.00016 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00217 0.00000 0.00000 0.00000 18 8D-2 -0.00217 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00225 0.00000 0.00000 0.00000 23 9D-2 -0.00225 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00098 0.00000 0.00000 25 10F+1 -0.00029 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00029 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00010 0.00000 31 2 H 1S 0.00000 0.02163 0.00000 -0.00118 0.00000 32 2S 0.00000 0.03403 0.00000 -0.00129 0.00000 33 3S 0.00000 0.01304 0.00000 -0.00019 0.00000 34 4PX 0.00060 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.00187 0.00000 0.00012 0.00000 36 4PZ 0.00000 0.00000 0.00361 0.00000 0.00000 37 5PX 0.00121 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.00229 0.00000 0.00003 0.00000 39 5PZ 0.00000 0.00000 0.00774 0.00000 0.00000 40 6D 0 0.00000 -0.00027 0.00000 0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 -0.00153 0.00000 0.00000 43 6D+2 0.00000 -0.00049 0.00000 0.00001 0.00000 44 6D-2 -0.00027 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.01874 -0.01082 0.00000 -0.00118 0.00000 46 2S 0.02947 -0.01701 0.00000 -0.00129 0.00000 47 3S 0.01129 -0.00652 0.00000 -0.00019 0.00000 48 4PX -0.00125 0.00107 0.00000 0.00010 0.00000 49 4PY 0.00107 -0.00002 0.00000 -0.00006 0.00000 50 4PZ 0.00000 0.00000 0.00361 0.00000 0.00000 51 5PX -0.00141 0.00152 0.00000 0.00003 0.00000 52 5PY 0.00152 0.00034 0.00000 -0.00002 0.00000 53 5PZ 0.00000 0.00000 0.00774 0.00000 0.00000 54 6D 0 -0.00023 0.00013 0.00000 0.00001 0.00000 55 6D+1 0.00000 0.00000 -0.00133 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00077 0.00000 0.00000 57 6D+2 0.00009 -0.00032 0.00000 -0.00001 0.00000 58 6D-2 -0.00043 0.00009 0.00000 0.00001 0.00000 59 4 H 1S -0.01874 -0.01082 0.00000 -0.00118 0.00000 60 2S -0.02947 -0.01701 0.00000 -0.00129 0.00000 61 3S -0.01129 -0.00652 0.00000 -0.00019 0.00000 62 4PX -0.00125 -0.00107 0.00000 -0.00010 0.00000 63 4PY -0.00107 -0.00002 0.00000 -0.00006 0.00000 64 4PZ 0.00000 0.00000 0.00361 0.00000 0.00000 65 5PX -0.00141 -0.00152 0.00000 -0.00003 0.00000 66 5PY -0.00152 0.00034 0.00000 -0.00002 0.00000 67 5PZ 0.00000 0.00000 0.00774 0.00000 0.00000 68 6D 0 0.00023 0.00013 0.00000 0.00001 0.00000 69 6D+1 0.00000 0.00000 0.00133 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00077 0.00000 0.00000 71 6D+2 -0.00009 -0.00032 0.00000 -0.00001 0.00000 72 6D-2 -0.00043 -0.00009 0.00000 -0.00001 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00028 18 8D-2 0.00000 0.00000 0.00028 19 9D 0 0.00000 0.00000 0.00000 0.00031 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00029 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00004 0.00000 0.00000 26 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00013 0.00000 31 2 H 1S 0.00000 -0.00283 0.00000 -0.00164 0.00000 32 2S 0.00000 -0.00445 0.00000 -0.00180 0.00000 33 3S 0.00000 -0.00170 0.00000 -0.00027 0.00000 34 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000 35 4PY 0.00000 0.00024 0.00000 0.00016 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000 38 5PY 0.00000 0.00030 0.00000 0.00005 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00004 0.00000 0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00006 0.00000 0.00002 0.00000 44 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 45 3 H 1S 0.00000 0.00141 -0.00245 -0.00164 0.00000 46 2S 0.00000 0.00222 -0.00385 -0.00180 0.00000 47 3S 0.00000 0.00085 -0.00148 -0.00027 0.00000 48 4PX 0.00000 -0.00014 0.00016 0.00014 0.00000 49 4PY 0.00000 0.00000 -0.00014 -0.00008 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00020 0.00018 0.00004 0.00000 52 5PY 0.00000 -0.00004 -0.00020 -0.00002 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.00002 0.00003 0.00001 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00004 -0.00001 -0.00001 0.00000 58 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000 59 4 H 1S 0.00000 0.00141 0.00245 -0.00164 0.00000 60 2S 0.00000 0.00222 0.00385 -0.00180 0.00000 61 3S 0.00000 0.00085 0.00148 -0.00027 0.00000 62 4PX 0.00000 0.00014 0.00016 -0.00014 0.00000 63 4PY 0.00000 0.00000 0.00014 -0.00008 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00020 0.00018 -0.00004 0.00000 66 5PY 0.00000 -0.00004 0.00020 -0.00002 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 -0.00002 -0.00003 0.00001 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00004 0.00001 -0.00001 0.00000 72 6D-2 0.00000 0.00001 0.00006 -0.00001 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00030 23 9D-2 0.00000 0.00000 0.00030 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00004 0.00000 0.00001 26 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00293 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00461 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00177 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 -0.00008 0.00000 -0.00001 35 4PY 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 37 5PX 0.00000 0.00000 -0.00016 0.00000 -0.00002 38 5PY 0.00000 0.00031 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000 40 6D 0 0.00000 0.00004 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 43 6D+2 0.00000 0.00007 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 45 3 H 1S 0.00000 0.00146 -0.00254 0.00000 -0.00033 46 2S 0.00000 0.00230 -0.00399 0.00000 -0.00052 47 3S 0.00000 0.00088 -0.00153 0.00000 -0.00020 48 4PX 0.00000 -0.00014 0.00017 0.00000 0.00002 49 4PY 0.00000 0.00000 -0.00014 0.00000 -0.00002 50 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 5PX 0.00000 -0.00021 0.00019 0.00000 0.00002 52 5PY 0.00000 -0.00005 -0.00021 0.00000 -0.00003 53 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000 54 6D 0 0.00000 -0.00002 0.00003 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00004 -0.00001 0.00000 0.00000 58 6D-2 0.00000 -0.00001 0.00006 0.00000 0.00001 59 4 H 1S 0.00000 0.00146 0.00254 0.00000 0.00033 60 2S 0.00000 0.00230 0.00399 0.00000 0.00052 61 3S 0.00000 0.00088 0.00153 0.00000 0.00020 62 4PX 0.00000 0.00014 0.00017 0.00000 0.00002 63 4PY 0.00000 0.00000 0.00014 0.00000 0.00002 64 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 65 5PX 0.00000 0.00021 0.00019 0.00000 0.00002 66 5PY 0.00000 -0.00005 0.00021 0.00000 0.00003 67 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000 68 6D 0 0.00000 -0.00002 -0.00003 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00004 0.00001 0.00000 0.00000 72 6D-2 0.00000 0.00001 0.00006 0.00000 0.00001 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00006 31 2 H 1S -0.00038 0.00000 0.00000 0.00000 -0.00069 32 2S -0.00060 0.00000 0.00000 0.00000 -0.00076 33 3S -0.00023 0.00000 0.00000 0.00000 -0.00011 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00003 0.00000 0.00000 0.00000 0.00007 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00004 0.00000 0.00000 0.00000 0.00002 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00019 0.00000 0.00000 0.00000 -0.00069 46 2S 0.00030 0.00000 0.00000 0.00000 -0.00076 47 3S 0.00011 0.00000 0.00000 0.00000 -0.00011 48 4PX -0.00002 0.00000 0.00000 0.00000 0.00006 49 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00003 0.00000 0.00000 0.00000 0.00002 52 5PY -0.00001 0.00000 0.00000 0.00000 -0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 59 4 H 1S 0.00019 0.00000 0.00000 0.00000 -0.00069 60 2S 0.00030 0.00000 0.00000 0.00000 -0.00076 61 3S 0.00011 0.00000 0.00000 0.00000 -0.00011 62 4PX 0.00002 0.00000 0.00000 0.00000 -0.00006 63 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00003 0.00000 0.00000 0.00000 -0.00002 66 5PY -0.00001 0.00000 0.00000 0.00000 -0.00001 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 31 32 33 34 35 31 2 H 1S 0.03670 32 2S 0.05371 0.08005 33 3S 0.01837 0.02824 0.01047 34 4PX 0.00000 0.00000 0.00000 0.00002 35 4PY -0.00328 -0.00476 -0.00161 0.00000 0.00029 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00004 0.00000 38 5PY -0.00323 -0.00497 -0.00184 0.00000 0.00028 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 -0.00039 -0.00060 -0.00022 0.00000 0.00003 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 -0.00072 -0.00110 -0.00040 0.00000 0.00006 44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 45 3 H 1S -0.00556 -0.01276 -0.00711 0.00067 0.00038 46 2S -0.01276 -0.02450 -0.01183 0.00106 0.00099 47 3S -0.00711 -0.01183 -0.00489 0.00041 0.00060 48 4PX 0.00067 0.00139 0.00072 -0.00005 -0.00005 49 4PY 0.00039 0.00042 0.00005 0.00004 -0.00004 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00176 0.00287 0.00116 -0.00005 -0.00015 52 5PY 0.00056 0.00083 0.00029 0.00005 -0.00005 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00013 0.00023 0.00010 -0.00001 -0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00038 -0.00062 -0.00025 0.00000 0.00003 58 6D-2 0.00005 0.00011 0.00006 -0.00002 0.00000 59 4 H 1S -0.00556 -0.01276 -0.00711 -0.00067 0.00038 60 2S -0.01276 -0.02450 -0.01183 -0.00106 0.00099 61 3S -0.00711 -0.01183 -0.00489 -0.00041 0.00060 62 4PX -0.00067 -0.00139 -0.00072 -0.00005 0.00005 63 4PY 0.00039 0.00042 0.00005 -0.00004 -0.00004 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00176 -0.00287 -0.00116 -0.00005 0.00015 66 5PY 0.00056 0.00083 0.00029 -0.00005 -0.00005 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00013 0.00023 0.00010 0.00001 -0.00001 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00038 -0.00062 -0.00025 0.00000 0.00003 72 6D-2 -0.00005 -0.00011 -0.00006 -0.00002 0.00000 36 37 38 39 40 36 4PZ 0.00008 37 5PX 0.00000 0.00009 38 5PY 0.00000 0.00000 0.00032 39 5PZ 0.00017 0.00000 0.00000 0.00037 40 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00003 0.00000 0.00000 -0.00007 0.00000 43 6D+2 0.00000 0.00000 0.00007 0.00000 0.00001 44 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00137 0.00124 0.00000 0.00013 46 2S 0.00000 0.00215 0.00207 0.00000 0.00023 47 3S 0.00000 0.00082 0.00086 0.00000 0.00010 48 4PX 0.00000 -0.00009 -0.00013 0.00000 -0.00001 49 4PY 0.00000 0.00008 -0.00001 0.00000 0.00000 50 4PZ 0.00008 0.00000 0.00000 0.00017 0.00000 51 5PX 0.00000 -0.00010 -0.00020 0.00000 -0.00002 52 5PY 0.00000 0.00011 -0.00005 0.00000 -0.00001 53 5PZ 0.00017 0.00000 0.00000 0.00037 0.00000 54 6D 0 0.00000 -0.00002 -0.00002 0.00000 0.00000 55 6D+1 -0.00003 0.00000 0.00000 -0.00006 0.00000 56 6D-1 0.00002 0.00000 0.00000 0.00004 0.00000 57 6D+2 0.00000 0.00001 0.00004 0.00000 0.00001 58 6D-2 0.00000 -0.00003 -0.00001 0.00000 0.00000 59 4 H 1S 0.00000 -0.00137 0.00124 0.00000 0.00013 60 2S 0.00000 -0.00215 0.00207 0.00000 0.00023 61 3S 0.00000 -0.00082 0.00086 0.00000 0.00010 62 4PX 0.00000 -0.00009 0.00013 0.00000 0.00001 63 4PY 0.00000 -0.00008 -0.00001 0.00000 0.00000 64 4PZ 0.00008 0.00000 0.00000 0.00017 0.00000 65 5PX 0.00000 -0.00010 0.00020 0.00000 0.00002 66 5PY 0.00000 -0.00011 -0.00005 0.00000 -0.00001 67 5PZ 0.00017 0.00000 0.00000 0.00037 0.00000 68 6D 0 0.00000 0.00002 -0.00002 0.00000 0.00000 69 6D+1 0.00003 0.00000 0.00000 0.00006 0.00000 70 6D-1 0.00002 0.00000 0.00000 0.00004 0.00000 71 6D+2 0.00000 -0.00001 0.00004 0.00000 0.00001 72 6D-2 0.00000 -0.00003 0.00001 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00000 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00000 0.00002 44 6D-2 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00000 0.00023 -0.00030 0.03670 46 2S 0.00000 0.00000 0.00040 -0.00048 0.05371 47 3S 0.00000 0.00000 0.00018 -0.00018 0.01837 48 4PX 0.00000 0.00000 -0.00002 0.00002 -0.00284 49 4PY 0.00000 0.00000 0.00000 -0.00002 0.00164 50 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.00004 0.00002 -0.00280 52 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00162 53 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 55 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000 56 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00001 0.00000 0.00036 58 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00063 59 4 H 1S 0.00000 0.00000 0.00023 0.00030 -0.00556 60 2S 0.00000 0.00000 0.00040 0.00048 -0.01276 61 3S 0.00000 0.00000 0.00018 0.00018 -0.00711 62 4PX 0.00000 0.00000 0.00002 0.00002 0.00001 63 4PY 0.00000 0.00000 0.00000 0.00002 -0.00077 64 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 0.00004 0.00002 -0.00039 66 5PY 0.00000 0.00000 -0.00001 0.00002 -0.00181 67 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00013 69 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 70 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00001 0.00000 0.00015 72 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00035 46 47 48 49 50 46 2S 0.08005 47 3S 0.02824 0.01047 48 4PX -0.00412 -0.00139 0.00023 49 4PY 0.00238 0.00080 -0.00012 0.00009 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008 51 5PX -0.00430 -0.00159 0.00022 -0.00010 0.00000 52 5PY 0.00248 0.00092 -0.00010 0.00010 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00017 54 6D 0 -0.00060 -0.00022 0.00003 -0.00002 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 57 6D+2 0.00055 0.00020 -0.00003 0.00001 0.00000 58 6D-2 -0.00095 -0.00034 0.00005 -0.00003 0.00000 59 4 H 1S -0.01276 -0.00711 -0.00001 -0.00077 0.00000 60 2S -0.02450 -0.01183 0.00033 -0.00141 0.00000 61 3S -0.01183 -0.00489 0.00032 -0.00065 0.00000 62 4PX -0.00033 -0.00032 -0.00004 -0.00004 0.00000 63 4PY -0.00141 -0.00065 0.00004 -0.00005 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008 65 5PX -0.00072 -0.00033 -0.00001 -0.00008 0.00000 66 5PY -0.00290 -0.00114 0.00013 -0.00009 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00017 68 6D 0 0.00023 0.00010 -0.00001 0.00001 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 71 6D+2 0.00021 0.00007 -0.00002 0.00000 0.00000 72 6D-2 -0.00059 -0.00024 0.00002 -0.00002 0.00000 51 52 53 54 55 51 5PX 0.00026 52 5PY -0.00010 0.00015 53 5PZ 0.00000 0.00000 0.00037 54 6D 0 0.00003 -0.00002 0.00000 0.00000 55 6D+1 0.00000 0.00000 -0.00006 0.00000 0.00001 56 6D-1 0.00000 0.00000 0.00004 0.00000 -0.00001 57 6D+2 -0.00004 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00005 -0.00004 0.00000 0.00001 0.00000 59 4 H 1S 0.00039 -0.00181 0.00000 0.00013 0.00000 60 2S 0.00072 -0.00290 0.00000 0.00023 0.00000 61 3S 0.00033 -0.00114 0.00000 0.00010 0.00000 62 4PX -0.00001 -0.00013 0.00000 0.00001 0.00000 63 4PY 0.00008 -0.00009 0.00000 0.00001 0.00000 64 4PZ 0.00000 0.00000 0.00017 0.00000 -0.00003 65 5PX -0.00002 -0.00016 0.00000 0.00001 0.00000 66 5PY 0.00016 -0.00013 0.00000 0.00002 0.00000 67 5PZ 0.00000 0.00000 0.00037 0.00000 -0.00006 68 6D 0 -0.00001 0.00002 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00006 0.00000 -0.00001 70 6D-1 0.00000 0.00000 0.00004 0.00000 -0.00001 71 6D+2 -0.00002 -0.00001 0.00000 0.00000 0.00000 72 6D-2 0.00003 -0.00004 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D-1 0.00000 57 6D+2 0.00000 0.00001 58 6D-2 0.00000 0.00000 0.00001 59 4 H 1S 0.00000 0.00015 0.00035 0.03670 60 2S 0.00000 0.00021 0.00059 0.05371 0.08005 61 3S 0.00000 0.00007 0.00024 0.01837 0.02824 62 4PX 0.00000 0.00002 0.00002 0.00284 0.00412 63 4PY 0.00000 0.00000 0.00002 0.00164 0.00238 64 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00002 0.00003 0.00280 0.00430 66 5PY 0.00000 -0.00001 0.00004 0.00162 0.00248 67 5PZ 0.00004 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 -0.00039 -0.00060 69 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00001 0.00000 0.00036 0.00055 72 6D-2 0.00000 0.00000 0.00001 0.00063 0.00095 61 62 63 64 65 61 3S 0.01047 62 4PX 0.00139 0.00023 63 4PY 0.00080 0.00012 0.00009 64 4PZ 0.00000 0.00000 0.00000 0.00008 65 5PX 0.00159 0.00022 0.00010 0.00000 0.00026 66 5PY 0.00092 0.00010 0.00010 0.00000 0.00010 67 5PZ 0.00000 0.00000 0.00000 0.00017 0.00000 68 6D 0 -0.00022 -0.00003 -0.00002 0.00000 -0.00003 69 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000 71 6D+2 0.00020 0.00003 0.00001 0.00000 0.00004 72 6D-2 0.00034 0.00005 0.00003 0.00000 0.00005 66 67 68 69 70 66 5PY 0.00015 67 5PZ 0.00000 0.00037 68 6D 0 -0.00002 0.00000 0.00000 69 6D+1 0.00000 0.00006 0.00000 0.00001 70 6D-1 0.00000 0.00004 0.00000 0.00001 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00004 0.00000 -0.00001 0.00000 0.00000 71 72 71 6D+2 0.00001 72 6D-2 0.00000 0.00001 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 0.99057 2 2S -0.08796 0.19731 3 3S 0.02315 0.04201 0.01079 4 4S -0.03571 0.09793 0.02120 0.04867 5 5PX 0.00000 0.00000 0.00000 0.00000 0.05732 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.06844 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03086 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00174 -0.00565 -0.00124 -0.00281 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00403 19 9D 0 0.00307 -0.00787 -0.00169 -0.00391 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00418 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00054 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00065 -0.00330 -0.00074 -0.00164 0.00000 31 2 H 1S -0.01664 0.04102 0.00880 0.02037 0.00000 32 2S -0.01847 0.04519 0.00970 0.02244 0.00000 33 3S -0.00338 0.00667 0.00140 0.00331 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00111 35 4PY 0.00197 -0.00403 -0.00085 -0.00200 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00225 38 5PY 0.00056 -0.00120 -0.00026 -0.00060 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00042 -0.00043 -0.00008 -0.00021 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00050 45 3 H 1S -0.01664 0.04102 0.00880 0.02037 0.03480 46 2S -0.01847 0.04519 0.00970 0.02244 0.05474 47 3S -0.00338 0.00667 0.00140 0.00331 0.02098 48 4PX 0.00171 -0.00349 -0.00074 -0.00173 -0.00233 49 4PY -0.00099 0.00202 0.00043 0.00100 0.00199 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00048 -0.00104 -0.00022 -0.00052 -0.00263 52 5PY -0.00028 0.00060 0.00013 0.00030 0.00282 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00015 -0.00020 -0.00004 -0.00010 -0.00043 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00021 0.00022 0.00004 0.00011 0.00018 58 6D-2 0.00036 -0.00037 -0.00007 -0.00018 -0.00080 59 4 H 1S -0.01664 0.04102 0.00880 0.02037 -0.03480 60 2S -0.01847 0.04519 0.00970 0.02244 -0.05474 61 3S -0.00338 0.00667 0.00140 0.00331 -0.02098 62 4PX -0.00171 0.00349 0.00074 0.00173 -0.00233 63 4PY -0.00099 0.00202 0.00043 0.00100 -0.00199 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00048 0.00104 0.00022 0.00052 -0.00263 66 5PY -0.00028 0.00060 0.00013 0.00030 -0.00282 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00015 -0.00020 -0.00004 -0.00010 0.00043 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00021 0.00022 0.00004 0.00011 -0.00018 72 6D-2 -0.00036 0.00037 0.00007 0.00018 -0.00080 6 7 8 9 10 6 5PY 0.05732 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.08171 9 6PY 0.06844 0.00000 0.00000 0.08171 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.03684 0.00000 0.00000 12 7PY 0.03086 0.00000 0.00000 0.03684 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00403 0.00000 0.00000 -0.00481 0.00000 18 8D-2 0.00000 0.00000 -0.00481 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00418 0.00000 0.00000 -0.00499 0.00000 23 9D-2 0.00000 0.00000 -0.00499 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 -0.00065 0.00000 0.00000 26 10F-1 -0.00054 0.00000 0.00000 -0.00065 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.04019 0.00000 0.00000 0.04798 0.00000 32 2S 0.06321 0.00000 0.00000 0.07547 0.00000 33 3S 0.02423 0.00000 0.00000 0.02893 0.00000 34 4PX 0.00000 0.00000 0.00132 0.00000 0.00000 35 4PY -0.00348 0.00000 0.00000 -0.00415 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00269 0.00000 0.00000 38 5PY -0.00425 0.00000 0.00000 -0.00508 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 -0.00050 0.00000 0.00000 -0.00060 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 -0.00091 0.00000 0.00000 -0.00108 0.00000 44 6D-2 0.00000 0.00000 -0.00060 0.00000 0.00000 45 3 H 1S -0.02009 0.00000 0.04155 -0.02399 0.00000 46 2S -0.03160 0.00000 0.06536 -0.03773 0.00000 47 3S -0.01211 0.00000 0.02505 -0.01446 0.00000 48 4PX 0.00199 0.00000 -0.00278 0.00237 0.00000 49 4PY -0.00004 0.00000 0.00237 -0.00004 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00282 0.00000 -0.00314 0.00336 0.00000 52 5PY 0.00063 0.00000 0.00336 0.00075 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00025 0.00000 -0.00052 0.00030 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00060 0.00000 0.00021 -0.00072 0.00000 58 6D-2 0.00018 0.00000 -0.00096 0.00021 0.00000 59 4 H 1S -0.02009 0.00000 -0.04155 -0.02399 0.00000 60 2S -0.03160 0.00000 -0.06536 -0.03773 0.00000 61 3S -0.01211 0.00000 -0.02505 -0.01446 0.00000 62 4PX -0.00199 0.00000 -0.00278 -0.00237 0.00000 63 4PY -0.00004 0.00000 -0.00237 -0.00004 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00282 0.00000 -0.00314 -0.00336 0.00000 66 5PY 0.00063 0.00000 -0.00336 0.00075 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00025 0.00000 0.00052 0.00030 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00060 0.00000 -0.00021 -0.00072 0.00000 72 6D-2 -0.00018 0.00000 -0.00096 -0.00021 0.00000 11 12 13 14 15 11 7PX 0.01661 12 7PY 0.00000 0.01661 13 7PZ 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00016 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00217 0.00000 0.00000 0.00000 18 8D-2 -0.00217 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00023 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00225 0.00000 0.00000 0.00000 23 9D-2 -0.00225 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 -0.00029 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00029 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00010 0.00000 31 2 H 1S 0.00000 0.02163 0.00000 -0.00118 0.00000 32 2S 0.00000 0.03403 0.00000 -0.00129 0.00000 33 3S 0.00000 0.01304 0.00000 -0.00019 0.00000 34 4PX 0.00060 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.00187 0.00000 0.00012 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00121 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.00229 0.00000 0.00003 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.00027 0.00000 0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 -0.00049 0.00000 0.00001 0.00000 44 6D-2 -0.00027 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.01874 -0.01082 0.00000 -0.00118 0.00000 46 2S 0.02947 -0.01701 0.00000 -0.00129 0.00000 47 3S 0.01129 -0.00652 0.00000 -0.00019 0.00000 48 4PX -0.00125 0.00107 0.00000 0.00010 0.00000 49 4PY 0.00107 -0.00002 0.00000 -0.00006 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00141 0.00152 0.00000 0.00003 0.00000 52 5PY 0.00152 0.00034 0.00000 -0.00002 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 -0.00023 0.00013 0.00000 0.00001 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00009 -0.00032 0.00000 -0.00001 0.00000 58 6D-2 -0.00043 0.00009 0.00000 0.00001 0.00000 59 4 H 1S -0.01874 -0.01082 0.00000 -0.00118 0.00000 60 2S -0.02947 -0.01701 0.00000 -0.00129 0.00000 61 3S -0.01129 -0.00652 0.00000 -0.00019 0.00000 62 4PX -0.00125 -0.00107 0.00000 -0.00010 0.00000 63 4PY -0.00107 -0.00002 0.00000 -0.00006 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00141 -0.00152 0.00000 -0.00003 0.00000 66 5PY -0.00152 0.00034 0.00000 -0.00002 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00023 0.00013 0.00000 0.00001 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00009 -0.00032 0.00000 -0.00001 0.00000 72 6D-2 -0.00043 -0.00009 0.00000 -0.00001 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00028 18 8D-2 0.00000 0.00000 0.00028 19 9D 0 0.00000 0.00000 0.00000 0.00031 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00029 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00004 0.00000 0.00000 26 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00013 0.00000 31 2 H 1S 0.00000 -0.00283 0.00000 -0.00164 0.00000 32 2S 0.00000 -0.00445 0.00000 -0.00180 0.00000 33 3S 0.00000 -0.00170 0.00000 -0.00027 0.00000 34 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000 35 4PY 0.00000 0.00024 0.00000 0.00016 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000 38 5PY 0.00000 0.00030 0.00000 0.00005 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00004 0.00000 0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00006 0.00000 0.00002 0.00000 44 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 45 3 H 1S 0.00000 0.00141 -0.00245 -0.00164 0.00000 46 2S 0.00000 0.00222 -0.00385 -0.00180 0.00000 47 3S 0.00000 0.00085 -0.00148 -0.00027 0.00000 48 4PX 0.00000 -0.00014 0.00016 0.00014 0.00000 49 4PY 0.00000 0.00000 -0.00014 -0.00008 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00020 0.00018 0.00004 0.00000 52 5PY 0.00000 -0.00004 -0.00020 -0.00002 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.00002 0.00003 0.00001 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00004 -0.00001 -0.00001 0.00000 58 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000 59 4 H 1S 0.00000 0.00141 0.00245 -0.00164 0.00000 60 2S 0.00000 0.00222 0.00385 -0.00180 0.00000 61 3S 0.00000 0.00085 0.00148 -0.00027 0.00000 62 4PX 0.00000 0.00014 0.00016 -0.00014 0.00000 63 4PY 0.00000 0.00000 0.00014 -0.00008 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00020 0.00018 -0.00004 0.00000 66 5PY 0.00000 -0.00004 0.00020 -0.00002 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 -0.00002 -0.00003 0.00001 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00004 0.00001 -0.00001 0.00000 72 6D-2 0.00000 0.00001 0.00006 -0.00001 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00030 23 9D-2 0.00000 0.00000 0.00030 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00004 0.00000 0.00001 26 10F-1 0.00000 0.00004 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00293 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00461 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00177 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 -0.00008 0.00000 -0.00001 35 4PY 0.00000 0.00025 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 -0.00016 0.00000 -0.00002 38 5PY 0.00000 0.00031 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00004 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00007 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 45 3 H 1S 0.00000 0.00146 -0.00254 0.00000 -0.00033 46 2S 0.00000 0.00230 -0.00399 0.00000 -0.00052 47 3S 0.00000 0.00088 -0.00153 0.00000 -0.00020 48 4PX 0.00000 -0.00014 0.00017 0.00000 0.00002 49 4PY 0.00000 0.00000 -0.00014 0.00000 -0.00002 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00021 0.00019 0.00000 0.00002 52 5PY 0.00000 -0.00005 -0.00021 0.00000 -0.00003 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.00002 0.00003 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00004 -0.00001 0.00000 0.00000 58 6D-2 0.00000 -0.00001 0.00006 0.00000 0.00001 59 4 H 1S 0.00000 0.00146 0.00254 0.00000 0.00033 60 2S 0.00000 0.00230 0.00399 0.00000 0.00052 61 3S 0.00000 0.00088 0.00153 0.00000 0.00020 62 4PX 0.00000 0.00014 0.00017 0.00000 0.00002 63 4PY 0.00000 0.00000 0.00014 0.00000 0.00002 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00021 0.00019 0.00000 0.00002 66 5PY 0.00000 -0.00005 0.00021 0.00000 0.00003 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 -0.00002 -0.00003 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00004 0.00001 0.00000 0.00000 72 6D-2 0.00000 0.00001 0.00006 0.00000 0.00001 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00006 31 2 H 1S -0.00038 0.00000 0.00000 0.00000 -0.00069 32 2S -0.00060 0.00000 0.00000 0.00000 -0.00076 33 3S -0.00023 0.00000 0.00000 0.00000 -0.00011 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00003 0.00000 0.00000 0.00000 0.00007 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00004 0.00000 0.00000 0.00000 0.00002 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00001 0.00000 0.00000 0.00000 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00019 0.00000 0.00000 0.00000 -0.00069 46 2S 0.00030 0.00000 0.00000 0.00000 -0.00076 47 3S 0.00011 0.00000 0.00000 0.00000 -0.00011 48 4PX -0.00002 0.00000 0.00000 0.00000 0.00006 49 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00003 0.00000 0.00000 0.00000 0.00002 52 5PY -0.00001 0.00000 0.00000 0.00000 -0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 59 4 H 1S 0.00019 0.00000 0.00000 0.00000 -0.00069 60 2S 0.00030 0.00000 0.00000 0.00000 -0.00076 61 3S 0.00011 0.00000 0.00000 0.00000 -0.00011 62 4PX 0.00002 0.00000 0.00000 0.00000 -0.00006 63 4PY 0.00000 0.00000 0.00000 0.00000 -0.00003 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00003 0.00000 0.00000 0.00000 -0.00002 66 5PY -0.00001 0.00000 0.00000 0.00000 -0.00001 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 31 32 33 34 35 31 2 H 1S 0.03670 32 2S 0.05371 0.08005 33 3S 0.01837 0.02824 0.01047 34 4PX 0.00000 0.00000 0.00000 0.00002 35 4PY -0.00328 -0.00476 -0.00161 0.00000 0.00029 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00004 0.00000 38 5PY -0.00323 -0.00497 -0.00184 0.00000 0.00028 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 -0.00039 -0.00060 -0.00022 0.00000 0.00003 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 -0.00072 -0.00110 -0.00040 0.00000 0.00006 44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 45 3 H 1S -0.00556 -0.01276 -0.00711 0.00067 0.00038 46 2S -0.01276 -0.02450 -0.01183 0.00106 0.00099 47 3S -0.00711 -0.01183 -0.00489 0.00041 0.00060 48 4PX 0.00067 0.00139 0.00072 -0.00005 -0.00005 49 4PY 0.00039 0.00042 0.00005 0.00004 -0.00004 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00176 0.00287 0.00116 -0.00005 -0.00015 52 5PY 0.00056 0.00083 0.00029 0.00005 -0.00005 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00013 0.00023 0.00010 -0.00001 -0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00038 -0.00062 -0.00025 0.00000 0.00003 58 6D-2 0.00005 0.00011 0.00006 -0.00002 0.00000 59 4 H 1S -0.00556 -0.01276 -0.00711 -0.00067 0.00038 60 2S -0.01276 -0.02450 -0.01183 -0.00106 0.00099 61 3S -0.00711 -0.01183 -0.00489 -0.00041 0.00060 62 4PX -0.00067 -0.00139 -0.00072 -0.00005 0.00005 63 4PY 0.00039 0.00042 0.00005 -0.00004 -0.00004 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00176 -0.00287 -0.00116 -0.00005 0.00015 66 5PY 0.00056 0.00083 0.00029 -0.00005 -0.00005 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00013 0.00023 0.00010 0.00001 -0.00001 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00038 -0.00062 -0.00025 0.00000 0.00003 72 6D-2 -0.00005 -0.00011 -0.00006 -0.00002 0.00000 36 37 38 39 40 36 4PZ 0.00000 37 5PX 0.00000 0.00009 38 5PY 0.00000 0.00000 0.00032 39 5PZ 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00004 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00007 0.00000 0.00001 44 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00137 0.00124 0.00000 0.00013 46 2S 0.00000 0.00215 0.00207 0.00000 0.00023 47 3S 0.00000 0.00082 0.00086 0.00000 0.00010 48 4PX 0.00000 -0.00009 -0.00013 0.00000 -0.00001 49 4PY 0.00000 0.00008 -0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00010 -0.00020 0.00000 -0.00002 52 5PY 0.00000 0.00011 -0.00005 0.00000 -0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.00002 -0.00002 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00001 0.00004 0.00000 0.00001 58 6D-2 0.00000 -0.00003 -0.00001 0.00000 0.00000 59 4 H 1S 0.00000 -0.00137 0.00124 0.00000 0.00013 60 2S 0.00000 -0.00215 0.00207 0.00000 0.00023 61 3S 0.00000 -0.00082 0.00086 0.00000 0.00010 62 4PX 0.00000 -0.00009 0.00013 0.00000 0.00001 63 4PY 0.00000 -0.00008 -0.00001 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 -0.00010 0.00020 0.00000 0.00002 66 5PY 0.00000 -0.00011 -0.00005 0.00000 -0.00001 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00002 -0.00002 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 -0.00001 0.00004 0.00000 0.00001 72 6D-2 0.00000 -0.00003 0.00001 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00000 42 6D-1 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00002 44 6D-2 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00000 0.00023 -0.00030 0.03670 46 2S 0.00000 0.00000 0.00040 -0.00048 0.05371 47 3S 0.00000 0.00000 0.00018 -0.00018 0.01837 48 4PX 0.00000 0.00000 -0.00002 0.00002 -0.00284 49 4PY 0.00000 0.00000 0.00000 -0.00002 0.00164 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.00004 0.00002 -0.00280 52 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00162 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00001 0.00000 0.00036 58 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00063 59 4 H 1S 0.00000 0.00000 0.00023 0.00030 -0.00556 60 2S 0.00000 0.00000 0.00040 0.00048 -0.01276 61 3S 0.00000 0.00000 0.00018 0.00018 -0.00711 62 4PX 0.00000 0.00000 0.00002 0.00002 0.00001 63 4PY 0.00000 0.00000 0.00000 0.00002 -0.00077 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 0.00004 0.00002 -0.00039 66 5PY 0.00000 0.00000 -0.00001 0.00002 -0.00181 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00013 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00001 0.00000 0.00015 72 6D-2 0.00000 0.00000 0.00000 0.00001 -0.00035 46 47 48 49 50 46 2S 0.08005 47 3S 0.02824 0.01047 48 4PX -0.00412 -0.00139 0.00023 49 4PY 0.00238 0.00080 -0.00012 0.00009 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00430 -0.00159 0.00022 -0.00010 0.00000 52 5PY 0.00248 0.00092 -0.00010 0.00010 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 -0.00060 -0.00022 0.00003 -0.00002 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00055 0.00020 -0.00003 0.00001 0.00000 58 6D-2 -0.00095 -0.00034 0.00005 -0.00003 0.00000 59 4 H 1S -0.01276 -0.00711 -0.00001 -0.00077 0.00000 60 2S -0.02450 -0.01183 0.00033 -0.00141 0.00000 61 3S -0.01183 -0.00489 0.00032 -0.00065 0.00000 62 4PX -0.00033 -0.00032 -0.00004 -0.00004 0.00000 63 4PY -0.00141 -0.00065 0.00004 -0.00005 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00072 -0.00033 -0.00001 -0.00008 0.00000 66 5PY -0.00290 -0.00114 0.00013 -0.00009 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00023 0.00010 -0.00001 0.00001 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00021 0.00007 -0.00002 0.00000 0.00000 72 6D-2 -0.00059 -0.00024 0.00002 -0.00002 0.00000 51 52 53 54 55 51 5PX 0.00026 52 5PY -0.00010 0.00015 53 5PZ 0.00000 0.00000 0.00000 54 6D 0 0.00003 -0.00002 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00004 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00005 -0.00004 0.00000 0.00001 0.00000 59 4 H 1S 0.00039 -0.00181 0.00000 0.00013 0.00000 60 2S 0.00072 -0.00290 0.00000 0.00023 0.00000 61 3S 0.00033 -0.00114 0.00000 0.00010 0.00000 62 4PX -0.00001 -0.00013 0.00000 0.00001 0.00000 63 4PY 0.00008 -0.00009 0.00000 0.00001 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00002 -0.00016 0.00000 0.00001 0.00000 66 5PY 0.00016 -0.00013 0.00000 0.00002 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 -0.00001 0.00002 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00002 -0.00001 0.00000 0.00000 0.00000 72 6D-2 0.00003 -0.00004 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D-1 0.00000 57 6D+2 0.00000 0.00001 58 6D-2 0.00000 0.00000 0.00001 59 4 H 1S 0.00000 0.00015 0.00035 0.03670 60 2S 0.00000 0.00021 0.00059 0.05371 0.08005 61 3S 0.00000 0.00007 0.00024 0.01837 0.02824 62 4PX 0.00000 0.00002 0.00002 0.00284 0.00412 63 4PY 0.00000 0.00000 0.00002 0.00164 0.00238 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00002 0.00003 0.00280 0.00430 66 5PY 0.00000 -0.00001 0.00004 0.00162 0.00248 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 -0.00039 -0.00060 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00001 0.00000 0.00036 0.00055 72 6D-2 0.00000 0.00000 0.00001 0.00063 0.00095 61 62 63 64 65 61 3S 0.01047 62 4PX 0.00139 0.00023 63 4PY 0.00080 0.00012 0.00009 64 4PZ 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00159 0.00022 0.00010 0.00000 0.00026 66 5PY 0.00092 0.00010 0.00010 0.00000 0.00010 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 -0.00022 -0.00003 -0.00002 0.00000 -0.00003 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00020 0.00003 0.00001 0.00000 0.00004 72 6D-2 0.00034 0.00005 0.00003 0.00000 0.00005 66 67 68 69 70 66 5PY 0.00015 67 5PZ 0.00000 0.00000 68 6D 0 -0.00002 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00004 0.00000 -0.00001 0.00000 0.00000 71 72 71 6D+2 0.00001 72 6D-2 0.00000 0.00001 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.98114 2 2S -0.01818 0.39463 3 3S 0.02394 0.06427 0.02157 4 4S -0.01053 0.16351 0.02272 0.09734 5 5PX 0.00000 0.00000 0.00000 0.00000 0.11464 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.08371 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.01370 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00033 0.01974 0.00186 0.01076 0.00000 32 2S -0.00289 0.04487 0.00591 0.02612 0.00000 33 3S -0.00056 0.00737 0.00090 0.00517 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00012 35 4PY -0.00010 0.00180 0.00031 0.00041 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00080 38 5PY -0.00018 0.00132 0.00026 0.00041 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 -0.00001 0.00003 0.00001 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 -0.00007 0.00012 0.00004 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00019 45 3 H 1S -0.00033 0.01974 0.00186 0.01076 0.00868 46 2S -0.00289 0.04487 0.00591 0.02612 0.02035 47 3S -0.00056 0.00737 0.00090 0.00517 0.00299 48 4PX -0.00007 0.00135 0.00023 0.00031 0.00083 49 4PY -0.00002 0.00045 0.00008 0.00010 0.00054 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00014 0.00099 0.00019 0.00030 0.00081 52 5PY -0.00005 0.00033 0.00006 0.00010 0.00108 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 -0.00001 0.00003 0.00001 0.00000 0.00012 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00002 0.00003 0.00001 0.00000 0.00001 58 6D-2 -0.00005 0.00009 0.00003 0.00001 0.00040 59 4 H 1S -0.00033 0.01974 0.00186 0.01076 0.00868 60 2S -0.00289 0.04487 0.00591 0.02612 0.02035 61 3S -0.00056 0.00737 0.00090 0.00517 0.00299 62 4PX -0.00007 0.00135 0.00023 0.00031 0.00083 63 4PY -0.00002 0.00045 0.00008 0.00010 0.00054 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00014 0.00099 0.00019 0.00030 0.00081 66 5PY -0.00005 0.00033 0.00006 0.00010 0.00108 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 -0.00001 0.00003 0.00001 0.00000 0.00012 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 -0.00002 0.00003 0.00001 0.00000 0.00001 72 6D-2 -0.00005 0.00009 0.00003 0.00001 0.00040 6 7 8 9 10 6 5PY 0.11464 7 5PZ 0.00000 0.10033 8 6PX 0.00000 0.00000 0.16342 9 6PY 0.08371 0.00000 0.00000 0.16342 10 6PZ 0.00000 0.08638 0.00000 0.00000 0.19885 11 7PX 0.00000 0.00000 0.04970 0.00000 0.00000 12 7PY 0.01370 0.00000 0.00000 0.04970 0.00000 13 7PZ 0.00000 0.02838 0.00000 0.00000 0.12144 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.01157 0.00000 0.00000 0.04121 0.00000 32 2S 0.02713 0.00000 0.00000 0.08375 0.00000 33 3S 0.00399 0.00000 0.00000 0.01629 0.00000 34 4PX 0.00000 0.00000 0.00046 0.00000 0.00000 35 4PY 0.00178 0.00000 0.00000 0.00218 0.00000 36 4PZ 0.00000 0.00016 0.00000 0.00000 0.00069 37 5PX 0.00000 0.00000 0.00241 0.00000 0.00000 38 5PY 0.00225 0.00000 0.00000 0.00277 0.00000 39 5PZ 0.00000 0.00108 0.00000 0.00000 0.00382 40 6D 0 0.00016 0.00000 0.00000 0.00003 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00023 0.00000 0.00000 0.00043 43 6D+2 0.00049 0.00000 0.00000 0.00009 0.00000 44 6D-2 0.00000 0.00000 0.00030 0.00000 0.00000 45 3 H 1S 0.00289 0.00000 0.03090 0.01030 0.00000 46 2S 0.00678 0.00000 0.06281 0.02094 0.00000 47 3S 0.00100 0.00000 0.01222 0.00407 0.00000 48 4PX 0.00054 0.00000 0.00085 0.00089 0.00000 49 4PY 0.00000 0.00000 0.00089 -0.00001 0.00000 50 4PZ 0.00000 0.00016 0.00000 0.00000 0.00069 51 5PX 0.00108 0.00000 0.00058 0.00210 0.00000 52 5PY 0.00008 0.00000 0.00210 0.00040 0.00000 53 5PZ 0.00000 0.00108 0.00000 0.00000 0.00382 54 6D 0 0.00004 0.00000 0.00002 0.00001 0.00000 55 6D+1 0.00000 0.00017 0.00000 0.00000 0.00032 56 6D-1 0.00000 0.00006 0.00000 0.00000 0.00011 57 6D+2 0.00025 0.00000 -0.00004 0.00029 0.00000 58 6D-2 0.00001 0.00000 0.00019 -0.00004 0.00000 59 4 H 1S 0.00289 0.00000 0.03090 0.01030 0.00000 60 2S 0.00678 0.00000 0.06281 0.02094 0.00000 61 3S 0.00100 0.00000 0.01222 0.00407 0.00000 62 4PX 0.00054 0.00000 0.00085 0.00089 0.00000 63 4PY 0.00000 0.00000 0.00089 -0.00001 0.00000 64 4PZ 0.00000 0.00016 0.00000 0.00000 0.00069 65 5PX 0.00108 0.00000 0.00058 0.00210 0.00000 66 5PY 0.00008 0.00000 0.00210 0.00040 0.00000 67 5PZ 0.00000 0.00108 0.00000 0.00000 0.00382 68 6D 0 0.00004 0.00000 0.00002 0.00001 0.00000 69 6D+1 0.00000 0.00017 0.00000 0.00000 0.00032 70 6D-1 0.00000 0.00006 0.00000 0.00000 0.00011 71 6D+2 0.00025 0.00000 -0.00004 0.00029 0.00000 72 6D-2 0.00001 0.00000 0.00019 -0.00004 0.00000 11 12 13 14 15 11 7PX 0.03322 12 7PY 0.00000 0.03322 13 7PZ 0.00000 0.00000 0.16303 14 8D 0 0.00000 0.00000 0.00000 0.00032 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00024 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.01463 0.00000 0.00029 0.00000 32 2S 0.00000 0.04088 0.00000 0.00019 0.00000 33 3S 0.00000 0.01343 0.00000 0.00000 0.00000 34 4PX 0.00016 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.00004 0.00000 0.00004 0.00000 36 4PZ 0.00000 0.00000 0.00049 0.00000 0.00000 37 5PX 0.00110 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.00048 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00352 0.00000 0.00000 40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00012 0.00000 0.00000 43 6D+2 0.00000 -0.00004 0.00000 0.00000 0.00000 44 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.01097 0.00366 0.00000 0.00029 0.00000 46 2S 0.03066 0.01022 0.00000 0.00019 0.00000 47 3S 0.01008 0.00336 0.00000 0.00000 0.00000 48 4PX -0.00010 0.00012 0.00000 0.00003 0.00000 49 4PY 0.00012 0.00000 0.00000 0.00001 0.00000 50 4PZ 0.00000 0.00000 0.00049 0.00000 0.00000 51 5PX -0.00054 0.00046 0.00000 0.00000 0.00000 52 5PY 0.00046 0.00025 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00352 0.00000 0.00000 54 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00009 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00003 0.00000 0.00000 57 6D+2 -0.00001 0.00003 0.00000 0.00000 0.00000 58 6D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000 59 4 H 1S 0.01097 0.00366 0.00000 0.00029 0.00000 60 2S 0.03066 0.01022 0.00000 0.00019 0.00000 61 3S 0.01008 0.00336 0.00000 0.00000 0.00000 62 4PX -0.00010 0.00012 0.00000 0.00003 0.00000 63 4PY 0.00012 0.00000 0.00000 0.00001 0.00000 64 4PZ 0.00000 0.00000 0.00049 0.00000 0.00000 65 5PX -0.00054 0.00046 0.00000 0.00000 0.00000 66 5PY 0.00046 0.00025 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00352 0.00000 0.00000 68 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00009 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00003 0.00000 0.00000 71 6D+2 -0.00001 0.00003 0.00000 0.00000 0.00000 72 6D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00057 18 8D-2 0.00000 0.00000 0.00057 19 9D 0 0.00000 0.00000 0.00000 0.00063 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00031 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00031 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00121 0.00000 0.00077 0.00000 32 2S 0.00000 0.00115 0.00000 0.00072 0.00000 33 3S 0.00000 0.00006 0.00000 0.00003 0.00000 34 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 35 4PY 0.00000 0.00014 0.00000 0.00001 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 38 5PY 0.00000 0.00003 0.00000 -0.00001 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 -0.00003 0.00000 0.00000 45 3 H 1S 0.00000 0.00030 0.00091 0.00077 0.00000 46 2S 0.00000 0.00029 0.00086 0.00072 0.00000 47 3S 0.00000 0.00002 0.00005 0.00003 0.00000 48 4PX 0.00000 0.00001 0.00008 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 -0.00003 0.00004 -0.00001 0.00000 52 5PY 0.00000 -0.00002 -0.00003 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 58 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 59 4 H 1S 0.00000 0.00030 0.00091 0.00077 0.00000 60 2S 0.00000 0.00029 0.00086 0.00072 0.00000 61 3S 0.00000 0.00002 0.00005 0.00003 0.00000 62 4PX 0.00000 0.00001 0.00008 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 -0.00003 0.00004 -0.00001 0.00000 66 5PY 0.00000 -0.00002 -0.00003 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000 72 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00061 23 9D-2 0.00000 0.00000 0.00061 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00240 0.00000 0.00000 0.00000 32 2S 0.00000 0.00320 0.00000 0.00000 0.00000 33 3S 0.00000 0.00032 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 37 5PX 0.00000 0.00000 -0.00020 0.00000 0.00000 38 5PY 0.00000 -0.00010 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 -0.00002 0.00000 0.00000 45 3 H 1S 0.00000 0.00060 0.00180 0.00000 0.00013 46 2S 0.00000 0.00080 0.00240 0.00000 0.00006 47 3S 0.00000 0.00008 0.00024 0.00000 0.00000 48 4PX 0.00000 -0.00004 0.00004 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00004 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 5PX 0.00000 -0.00014 0.00001 0.00000 0.00000 52 5PY 0.00000 -0.00004 -0.00014 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 54 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4 H 1S 0.00000 0.00060 0.00180 0.00000 0.00013 60 2S 0.00000 0.00080 0.00240 0.00000 0.00006 61 3S 0.00000 0.00008 0.00024 0.00000 0.00000 62 4PX 0.00000 -0.00004 0.00004 0.00000 0.00000 63 4PY 0.00000 0.00000 -0.00004 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 65 5PX 0.00000 -0.00014 0.00001 0.00000 0.00000 66 5PY 0.00000 -0.00004 -0.00014 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 68 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00011 31 2 H 1S 0.00017 0.00000 0.00000 0.00000 0.00040 32 2S 0.00008 0.00000 0.00000 0.00000 0.00013 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00002 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00004 0.00000 0.00000 0.00000 0.00040 46 2S 0.00002 0.00000 0.00000 0.00000 0.00013 47 3S 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 H 1S 0.00004 0.00000 0.00000 0.00000 0.00040 60 2S 0.00002 0.00000 0.00000 0.00000 0.00013 61 3S 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.07341 32 2S 0.07587 0.16011 33 3S 0.01372 0.04456 0.02093 34 4PX 0.00000 0.00000 0.00000 0.00004 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00059 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00005 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00035 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.00001 -0.00071 -0.00162 0.00000 0.00000 46 2S -0.00071 -0.00637 -0.00702 0.00004 -0.00007 47 3S -0.00162 -0.00702 -0.00514 0.00002 -0.00006 48 4PX 0.00000 -0.00006 -0.00004 0.00000 0.00000 49 4PY 0.00000 0.00003 0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00011 -0.00062 -0.00028 0.00000 -0.00001 52 5PY 0.00006 0.00031 0.00012 0.00000 0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00003 0.00001 0.00000 0.00000 58 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 59 4 H 1S -0.00001 -0.00071 -0.00162 0.00000 0.00000 60 2S -0.00071 -0.00637 -0.00702 0.00004 -0.00007 61 3S -0.00162 -0.00702 -0.00514 0.00002 -0.00006 62 4PX 0.00000 -0.00006 -0.00004 0.00000 0.00000 63 4PY 0.00000 0.00003 0.00001 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00011 -0.00062 -0.00028 0.00000 -0.00001 66 5PY 0.00006 0.00031 0.00012 0.00000 0.00001 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00003 0.00001 0.00000 0.00000 72 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00008 37 5PX 0.00000 0.00018 38 5PY 0.00000 0.00000 0.00065 39 5PZ 0.00011 0.00000 0.00000 0.00037 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00009 -0.00013 0.00000 0.00000 46 2S 0.00000 0.00047 -0.00078 0.00000 -0.00001 47 3S 0.00000 0.00020 -0.00036 0.00000 0.00000 48 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 52 5PY 0.00000 0.00004 0.00002 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 H 1S 0.00000 0.00009 -0.00013 0.00000 0.00000 60 2S 0.00000 0.00047 -0.00078 0.00000 -0.00001 61 3S 0.00000 0.00020 -0.00036 0.00000 0.00000 62 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 63 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 66 5PY 0.00000 0.00004 0.00002 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00000 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00000 0.00003 44 6D-2 0.00000 0.00000 0.00000 0.00001 45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07341 46 2S 0.00000 0.00000 -0.00002 0.00004 0.07587 47 3S 0.00000 0.00000 0.00000 0.00001 0.01372 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 60 2S 0.00000 0.00000 -0.00002 0.00004 -0.00071 61 3S 0.00000 0.00000 0.00000 0.00001 -0.00162 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.16011 47 3S 0.04456 0.02093 48 4PX 0.00000 0.00000 0.00045 49 4PY 0.00000 0.00000 0.00000 0.00018 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00008 51 5PX 0.00000 0.00000 0.00027 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00013 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 H 1S -0.00071 -0.00162 0.00000 0.00000 0.00000 60 2S -0.00637 -0.00702 -0.00003 0.00000 0.00000 61 3S -0.00702 -0.00514 -0.00004 0.00000 0.00000 62 4PX -0.00003 -0.00004 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX -0.00031 -0.00016 0.00000 0.00000 0.00000 66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00053 52 5PY 0.00000 0.00029 53 5PZ 0.00000 0.00000 0.00037 54 6D 0 0.00000 0.00000 0.00000 0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 4 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 60 2S -0.00031 0.00000 0.00000 -0.00001 0.00000 61 3S -0.00016 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00002 0.00000 0.00000 0.00000 0.00000 66 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6D-1 0.00000 57 6D+2 0.00000 0.00001 58 6D-2 0.00000 0.00000 0.00003 59 4 H 1S 0.00000 0.00000 0.00000 0.07341 60 2S 0.00000 0.00002 0.00000 0.07587 0.16011 61 3S 0.00000 0.00000 0.00000 0.01372 0.04456 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.02093 62 4PX 0.00000 0.00045 63 4PY 0.00000 0.00000 0.00018 64 4PZ 0.00000 0.00000 0.00000 0.00008 65 5PX 0.00000 0.00027 0.00000 0.00000 0.00053 66 5PY 0.00000 0.00000 0.00013 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00011 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 5PY 0.00029 67 5PZ 0.00000 0.00037 68 6D 0 0.00000 0.00000 0.00001 69 6D+1 0.00000 0.00000 0.00000 0.00001 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 6D+2 0.00001 72 6D-2 0.00000 0.00003 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96393 0.98196 0.98196 0.00000 2 2S 0.82998 0.41499 0.41499 0.00000 3 3S 0.16036 0.08018 0.08018 0.00000 4 4S 0.40165 0.20083 0.20083 0.00000 5 5PX 0.28476 0.14238 0.14238 0.00000 6 5PY 0.28476 0.14238 0.14238 0.00000 7 5PZ 0.21949 0.21949 0.00000 0.21949 8 6PX 0.52106 0.26053 0.26053 0.00000 9 6PY 0.52106 0.26053 0.26053 0.00000 10 6PZ 0.42150 0.42150 0.00000 0.42150 11 7PX 0.20114 0.10057 0.10057 0.00000 12 7PY 0.20114 0.10057 0.10057 0.00000 13 7PZ 0.32523 0.32523 0.00000 0.32523 14 8D 0 0.00216 0.00108 0.00108 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00461 0.00231 0.00231 0.00000 18 8D-2 0.00461 0.00231 0.00231 0.00000 19 9D 0 0.00542 0.00271 0.00271 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00925 0.00463 0.00463 0.00000 23 9D-2 0.00925 0.00463 0.00463 0.00000 24 10F 0 -0.00004 -0.00004 0.00000 -0.00004 25 10F+1 0.00040 0.00020 0.00020 0.00000 26 10F-1 0.00040 0.00020 0.00020 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00173 0.00087 0.00087 0.00000 31 2 H 1S 0.26291 0.13145 0.13145 0.00000 32 2S 0.48293 0.24147 0.24147 0.00000 33 3S 0.09826 0.04913 0.04913 0.00000 34 4PX 0.00091 0.00045 0.00045 0.00000 35 4PY 0.00722 0.00361 0.00361 0.00000 36 4PZ 0.00152 0.00152 0.00000 0.00152 37 5PX 0.00589 0.00295 0.00295 0.00000 38 5PY 0.00456 0.00228 0.00228 0.00000 39 5PZ 0.00896 0.00896 0.00000 0.00896 40 6D 0 0.00018 0.00009 0.00009 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00079 0.00079 0.00000 0.00079 43 6D+2 0.00062 0.00031 0.00031 0.00000 44 6D-2 0.00062 0.00031 0.00031 0.00000 45 3 H 1S 0.26291 0.13145 0.13145 0.00000 46 2S 0.48293 0.24147 0.24147 0.00000 47 3S 0.09826 0.04913 0.04913 0.00000 48 4PX 0.00564 0.00282 0.00282 0.00000 49 4PY 0.00249 0.00124 0.00124 0.00000 50 4PZ 0.00152 0.00152 0.00000 0.00152 51 5PX 0.00489 0.00245 0.00245 0.00000 52 5PY 0.00556 0.00278 0.00278 0.00000 53 5PZ 0.00896 0.00896 0.00000 0.00896 54 6D 0 0.00018 0.00009 0.00009 0.00000 55 6D+1 0.00060 0.00060 0.00000 0.00060 56 6D-1 0.00020 0.00020 0.00000 0.00020 57 6D+2 0.00062 0.00031 0.00031 0.00000 58 6D-2 0.00062 0.00031 0.00031 0.00000 59 4 H 1S 0.26291 0.13145 0.13145 0.00000 60 2S 0.48293 0.24147 0.24147 0.00000 61 3S 0.09826 0.04913 0.04913 0.00000 62 4PX 0.00564 0.00282 0.00282 0.00000 63 4PY 0.00249 0.00124 0.00124 0.00000 64 4PZ 0.00152 0.00152 0.00000 0.00152 65 5PX 0.00489 0.00245 0.00245 0.00000 66 5PY 0.00556 0.00278 0.00278 0.00000 67 5PZ 0.00896 0.00896 0.00000 0.00896 68 6D 0 0.00018 0.00009 0.00009 0.00000 69 6D+1 0.00060 0.00060 0.00000 0.00060 70 6D-1 0.00020 0.00020 0.00000 0.00020 71 6D+2 0.00062 0.00031 0.00031 0.00000 72 6D-2 0.00062 0.00031 0.00031 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 C 5.136924 0.412313 0.412313 0.412313 2 H 0.412313 0.525739 -0.031336 -0.031336 3 H 0.412313 -0.031336 0.525739 -0.031336 4 H 0.412313 -0.031336 -0.031336 0.525739 Atomic-Atomic Spin Densities. 1 2 3 4 1 C 0.934631 0.010516 0.010516 0.010516 2 H 0.010516 0.000672 0.000043 0.000043 3 H 0.010516 0.000043 0.000672 0.000043 4 H 0.010516 0.000043 0.000043 0.000672 Mulliken charges and spin densities: 1 2 1 C -0.373862 0.966180 2 H 0.124621 0.011273 3 H 0.124621 0.011273 4 H 0.124621 0.011273 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 Electronic spatial extent (au): = 29.9060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1959 YY= -7.1959 ZZ= -8.9847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5963 YY= 0.5963 ZZ= -1.1925 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9231 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9231 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.5446 YYYY= -14.5446 ZZZZ= -10.6184 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8482 XXZZ= -4.6147 YYZZ= -4.6147 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.656591225709D+00 E-N=-1.110542591166D+02 KE= 3.950786886534D+01 Symmetry A1 KE= 3.648195818683D+01 Symmetry A2 KE= 5.739276735325D-20 Symmetry B1 KE= 1.937158823555D+00 Symmetry B2 KE= 1.088751854958D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -11.233498 16.020776 2 (A1')--O -0.939428 1.251623 3 (E')--O -0.582750 0.968579 4 (E')--O -0.582750 0.968579 5 (A2")--O -0.374519 1.088752 6 (A1')--V 0.149985 0.431342 7 (E')--V 0.222185 0.423360 8 (E')--V 0.222185 0.423360 9 (E')--V 0.375104 0.561574 10 (E')--V 0.375104 0.561574 11 (A2")--V 0.443543 0.974545 12 (A1')--V 0.483776 0.856964 13 (A1')--V 0.621500 1.508583 14 (E')--V 0.663540 1.438346 15 (E')--V 0.663540 1.438346 16 (E")--V 0.731306 1.005445 17 (E")--V 0.731306 1.005445 18 (A2')--V 1.026155 1.187338 19 (A1')--V 1.067257 1.287293 20 (E')--V 1.089532 1.440778 21 (E')--V 1.089532 1.440778 22 (A2")--V 1.155432 1.406520 23 (E")--V 1.267470 1.415759 24 (E")--V 1.267470 1.415759 25 (E')--V 1.442480 1.734446 26 (E')--V 1.442480 1.734446 27 (E')--V 1.544652 2.160890 28 (E')--V 1.544652 2.160890 29 (A1')--V 1.812061 3.240144 30 (A1')--V 2.366753 3.713811 31 (A2")--V 2.387971 5.075816 32 (E')--V 2.537767 3.414847 33 (E')--V 2.537767 3.414847 34 (E')--V 2.842294 4.625056 35 (E')--V 2.842294 4.625056 36 (E")--V 2.908059 3.614323 37 (E")--V 2.908059 3.614323 38 (A2')--V 3.162039 3.726635 39 (A2")--V 3.193246 3.754004 40 (E')--V 3.220119 4.124610 41 (E')--V 3.231728 4.124610 42 (A1')--V 3.231728 4.242092 43 (E")--V 3.276811 3.962681 44 (E")--V 3.276811 3.962681 45 (A1")--V 3.494679 3.761898 46 (A1')--V 3.535938 4.135222 47 (E')--V 3.682026 4.752749 48 (E')--V 3.682026 4.752749 49 (E")--V 3.910977 4.362701 50 (E")--V 3.910977 4.362701 51 (E')--V 3.952371 4.390573 52 (E')--V 3.952371 4.390573 53 (A2')--V 4.163020 4.500694 54 (A1')--V 4.210127 4.629607 55 (A2")--V 4.217176 4.701147 56 (E')--V 4.273553 4.829324 57 (E')--V 4.273553 4.829324 58 (E")--V 4.400851 4.790064 59 (E")--V 4.400851 4.790064 60 (A2")--V 4.992455 5.399876 61 (E')--V 5.171916 6.142924 62 (E')--V 5.171916 6.142924 63 (A1')--V 5.200726 8.033398 64 (E')--V 5.214167 5.885415 65 (E')--V 5.214167 5.885415 66 (E")--V 5.292222 5.933673 67 (E")--V 5.292222 5.933673 68 (A1')--V 5.903292 7.016594 69 (E')--V 6.020792 7.127270 70 (E')--V 6.020792 7.127270 71 (A2')--V 6.547647 7.158662 72 (A1')--V 13.251319 30.383654 Total kinetic energy from orbitals= 4.059662072030D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.551839 -0.551839 1.103678 2 Atom -0.065728 0.061580 0.004148 3 Atom 0.029753 -0.033901 0.004148 4 Atom 0.029753 -0.033901 0.004148 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.055126 0.000000 0.000000 4 Atom 0.055126 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5518 -74.052 -26.423 -24.701 1.0000 0.0000 0.0000 1 C(13) Bbb -0.5518 -74.052 -26.423 -24.701 0.0000 1.0000 0.0000 Bcc 1.1037 148.103 52.847 49.402 0.0000 0.0000 1.0000 Baa -0.0657 -35.069 -12.514 -11.698 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000 Bcc 0.0616 32.856 11.724 10.960 0.0000 1.0000 0.0000 Baa -0.0657 -35.069 -12.514 -11.698 0.5000 0.8660 0.0000 3 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000 Bcc 0.0616 32.856 11.724 10.960 0.8660 -0.5000 0.0000 Baa -0.0657 -35.069 -12.514 -11.698 -0.5000 0.8660 0.0000 4 H(1) Bbb 0.0041 2.213 0.790 0.738 0.0000 0.0000 1.0000 Bcc 0.0616 32.856 11.724 10.960 0.8660 0.5000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 17:22:23 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H3(2)\LOOS\26-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,1 ,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09Re vD.01\State=2-A2"\HF=-39.5728452\MP2=-39.735994\MP3=-39.754205\PUHF=-3 9.5728452\PMP2-0=-39.735994\MP4SDQ=-39.7559181\CCSD=-39.7561412\CCSD(T )=-39.7609405\RMSD=9.197e-10\PG=D03H [O(C1),3C2(H1)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 17:22:23 2019.