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srDFT_G2/G09/Large_core/Molecules/vtz/LiF.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=LiF.inp
Output=LiF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881.
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
27-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 Wed Mar 27 03:51:47 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Li
F 1 LiF
Variables:
LiF 1.5636
NAtoms= 2 NQM= 2 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
IAtWgt= 7 19
AtmWgt= 7.0160045 18.9984033
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.6288670
AtZNuc= 3.0000000 9.0000000
Leave Link 101 at Wed Mar 27 03:51:47 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 3 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 1.563596
---------------------------------------------------------------------
Stoichiometry FLi
Framework group C*V[C*(LiF)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 -1.172697
2 9 0 0.000000 0.000000 0.390899
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
Leave Link 202 at Wed Mar 27 03:51:47 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: 6 primitive shells out of 54 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803
0.5988000000D+04 0.1746665620D-03
0.8989000000D+03 0.1348687098D-02
0.2059000000D+03 0.6961571010D-02
0.5924000000D+02 0.2742024687D-01
0.1987000000D+02 0.8698793269D-01
0.7406000000D+01 0.2118377189D+00
0.2930000000D+01 0.3948138846D+00
0.1189000000D+01 0.4034615581D+00
Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803
0.2059000000D+03 0.6657355503D-04
0.5924000000D+02 -0.3177819442D-03
0.1987000000D+02 -0.8127802512D-03
0.7406000000D+01 -0.1693763873D-01
0.2930000000D+01 -0.5309571794D-01
0.1189000000D+01 -0.3079847608D+00
0.4798000000D+00 -0.6765232842D+00
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803
0.7509000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803
0.2832000000D-01 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803
0.3266000000D+01 0.3554468856D-01
0.6511000000D+00 0.1957964548D+00
0.1696000000D+00 0.8639954123D+00
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803
0.5578000000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803
0.2050000000D-01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803
0.1874000000D+00 0.1000000000D+01
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803
0.8010000000D-01 0.1000000000D+01
Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.216075670803
0.1829000000D+00 0.1000000000D+01
Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 0.738691890268
0.1950000000D+05 0.5190024441D-03
0.2923000000D+04 0.4015781354D-02
0.6645000000D+03 0.2067746110D-01
0.1875000000D+03 0.8086901703D-01
0.6062000000D+02 0.2358075463D+00
0.2142000000D+02 0.4425823060D+00
0.7950000000D+01 0.3569628672D+00
Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 0.738691890268
0.6645000000D+03 -0.3735980873D-04
0.1875000000D+03 -0.1277472297D-02
0.6062000000D+02 -0.1082201399D-01
0.2142000000D+02 -0.7004820894D-01
0.7950000000D+01 -0.1697466078D+00
0.8815000000D+00 0.1073026608D+01
Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 0.738691890268
0.2257000000D+01 0.1000000000D+01
Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.738691890268
0.3041000000D+00 0.1000000000D+01
Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 0.738691890268
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.738691890268
0.9132000000D+00 0.1000000000D+01
Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 0.738691890268
0.2672000000D+00 0.1000000000D+01
Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.738691890268
0.3107000000D+01 0.1000000000D+01
Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.738691890268
0.8550000000D+00 0.1000000000D+01
Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 0.738691890268
0.1917000000D+01 0.1000000000D+01
There are 32 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 16 symmetry adapted cartesian basis functions of B1 symmetry.
There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
There are 26 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 14 symmetry adapted basis functions of B2 symmetry.
60 basis functions, 106 primitive gaussians, 70 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 9.1377746107 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 Wed Mar 27 03:51:48 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.
NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
Leave Link 302 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -107.017840614433
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:51:48 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=3681531.
IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
LenX= 32648561 LenY= 32643220
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -106.894453313541
DIIS: error= 5.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -106.894453313541 IErMin= 1 ErrMin= 5.67D-02
ErrMax= 5.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01
IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.320 Goal= None Shift= 0.000
GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.85D-03 MaxDP=4.69D-02 OVMax= 1.31D-01
Cycle 2 Pass 1 IDiag 1:
E= -106.939581596439 Delta-E= -0.045128282898 Rises=F Damp=T
DIIS: error= 2.42D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -106.939581596439 IErMin= 2 ErrMin= 2.42D-02
ErrMax= 2.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.15D-01
IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01
Coeff-Com: -0.271D+00 0.127D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.205D+00 0.121D+01
Gap= 0.478 Goal= None Shift= 0.000
RMSDP=7.60D-04 MaxDP=1.77D-02 DE=-4.51D-02 OVMax= 5.91D-02
Cycle 3 Pass 1 IDiag 1:
E= -106.979872226326 Delta-E= -0.040290629887 Rises=F Damp=F
DIIS: error= 3.22D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -106.979872226326 IErMin= 3 ErrMin= 3.22D-03
ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.81D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02
Coeff-Com: -0.595D-01 0.681D-01 0.991D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.575D-01 0.659D-01 0.992D+00
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03
Cycle 4 Pass 1 IDiag 1:
E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.147D-01-0.216D-01-0.189D+00 0.120D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.31D-05 MaxDP=3.51D-04 DE=-2.45D-04 OVMax= 9.47D-04
Cycle 5 Pass 1 IDiag 1:
E= -106.980120200784 Delta-E= -0.000002896515 Rises=F Damp=F
DIIS: error= 6.20D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -106.980120200784 IErMin= 5 ErrMin= 6.20D-05
ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 2.26D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01
Coeff: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=5.92D-06 MaxDP=7.95D-05 DE=-2.90D-06 OVMax= 2.80D-04
Cycle 6 Pass 1 IDiag 1:
E= -106.980120365701 Delta-E= -0.000000164917 Rises=F Damp=F
DIIS: error= 1.59D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -106.980120365701 IErMin= 6 ErrMin= 1.59D-05
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 9.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01
Coeff: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04
Cycle 7 Pass 1 IDiag 1:
E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00
Coeff-Com: 0.120D+01
Coeff: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00
Coeff: 0.120D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.23D-07 MaxDP=3.14D-06 DE=-1.46D-08 OVMax= 1.02D-05
Cycle 8 Pass 1 IDiag 1:
E= -106.980120380465 Delta-E= -0.000000000154 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -106.980120380465 IErMin= 8 ErrMin= 1.22D-07
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 7.88D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01
Coeff-Com: -0.149D+00 0.114D+01
Coeff: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01
Coeff: -0.149D+00 0.114D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=1.84D-08 MaxDP=3.21D-07 DE=-1.54D-10 OVMax= 6.52D-07
Cycle 9 Pass 1 IDiag 1:
E= -106.980120380465 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.90D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -106.980120380465 IErMin= 9 ErrMin= 6.90D-09
ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 3.58D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
Coeff-Com: 0.206D-01-0.207D+00 0.119D+01
Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
Coeff: 0.206D-01-0.207D+00 0.119D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08
SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles
NFock= 9 Conv=0.20D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+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 8.21D-04
Largest core mixing into a valence orbital is 2.47D-04
Largest valence mixing into a core orbital is 8.21D-04
Largest core mixing into a valence orbital is 2.47D-04
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
Singles contribution to E2= -0.1572752794D-15
Leave Link 801 at Wed Mar 27 03:51:49 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= 2 MOrb= 4 LenV= 33261317
LASXX= 93557 LTotXX= 93557 LenRXX= 93557
LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2111869
MaxDsk= -1 SrtSym= F 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= 2 MOrb= 4 LenV= 33261317
LASXX= 93557 LTotXX= 93557 LenRXX= 576520
LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2105019
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7800621784D-02 E2= -0.3692082973D-01
alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00
beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01
ANorm= 0.1027553861D+01
E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03
Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=3622503.
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= 1830 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= -0.44042051D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05.
RLE energy= -0.2763253238
E3= 0.68541672D-02 EROMP3= -0.10725202015D+03
E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27630398 E(Corr)= -107.25642436
NORM(A)= 0.10269288D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05.
RLE energy= -0.2750023950
DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03
NORM(A)= 0.10263704D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05.
RLE energy= -0.2757870813
DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03
NORM(A)= 0.10267193D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05.
RLE energy= -0.2750422323
DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03
NORM(A)= 0.10317072D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05.
RLE energy= -0.2759067160
DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03
NORM(A)= 0.10283311D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05.
RLE energy= -0.2757709636
DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03
NORM(A)= 0.10285490D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05.
RLE energy= -0.2757510579
DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04
NORM(A)= 0.10285709D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05.
RLE energy= -0.2757546213
DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06
NORM(A)= 0.10285768D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05.
RLE energy= -0.2757545398
DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06
NORM(A)= 0.10285804D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05.
RLE energy= -0.2757540610
DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06
NORM(A)= 0.10285796D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05.
RLE energy= -0.2757545392
DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07
NORM(A)= 0.10285790D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05.
RLE energy= -0.2757543422
DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07
NORM(A)= 0.10285789D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05.
RLE energy= -0.2757544011
DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08
NORM(A)= 0.10285789D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05.
RLE energy= -0.2757544311
DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08
NORM(A)= 0.10285789D+01
CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05
Largest amplitude= 2.95D-02
Time for triples= 58.16 seconds.
T4(CCSD)= -0.84213139D-02
T5(CCSD)= 0.76114912D-03
CCSD(T)= -0.10726353496D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3
(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 (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
(DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PHI)
(PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381
Alpha occ. eigenvalues -- -0.47381
Alpha virt. eigenvalues -- -0.00355 0.03854 0.03854 0.06441 0.13426
Alpha virt. eigenvalues -- 0.13858 0.13858 0.20224 0.22828 0.22828
Alpha virt. eigenvalues -- 0.27905 0.27905 0.34234 0.47123 0.47123
Alpha virt. eigenvalues -- 0.55417 0.71897 0.71897 0.72152 0.72152
Alpha virt. eigenvalues -- 0.75430 0.75430 0.75546 0.77165 0.77165
Alpha virt. eigenvalues -- 0.92614 0.92614 0.93537 1.32015 1.32015
Alpha virt. eigenvalues -- 1.40000 2.07113 2.24579 2.51852 2.51852
Alpha virt. eigenvalues -- 2.74456 2.74456 3.54452 5.41273 5.41273
Alpha virt. eigenvalues -- 5.48162 7.54801 7.54801 7.55860 7.55860
Alpha virt. eigenvalues -- 7.55945 7.55945 7.57086 9.09271 9.09271
Alpha virt. eigenvalues -- 9.17569 9.24644 9.24644 11.56588
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381
1 1 Li 1S 0.00006 0.75730 -0.05331 0.07675 0.00000
2 2S 0.00019 -0.28224 0.03001 -0.06621 0.00000
3 3S -0.00122 -0.01071 0.04172 -0.13315 0.00000
4 4S 0.00031 0.00396 -0.00600 0.06146 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06291
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00083 -0.02587 0.04025 -0.13596 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05245
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00044 0.00528 0.00841 0.04022 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00251
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00016 -0.00171 0.00015 0.00091 0.00000
14 8D 0 -0.00036 -0.01196 0.01714 -0.04502 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02254
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 -0.00023 0.00193 0.00462 0.03598 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03701
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 -0.00008 -0.00496 0.00874 -0.01358 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01460
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 F 1S 0.97661 -0.00643 -0.22148 -0.01503 0.00000
32 2S -0.00828 0.00914 0.53699 0.03466 0.00000
33 3S 0.04357 0.00345 0.15945 0.01400 0.00000
34 4S 0.00459 0.03243 0.35884 0.08864 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.36154
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00037 -0.00528 -0.01034 0.36459 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.44600
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00024 -0.00793 -0.01905 0.44944 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.35300
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00072 -0.01216 -0.00897 0.34481 0.00000
44 8D 0 -0.00001 0.00031 -0.00018 -0.00048 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00090
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00012 0.00214 0.00649 -0.01558 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01157
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00001 -0.00041 -0.00072 0.00161 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00131
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O V V V V
Eigenvalues -- -0.47381 -0.00355 0.03854 0.03854 0.06441
1 1 Li 1S 0.00000 -0.05742 0.00000 0.00000 -0.03909
2 2S 0.00000 0.06351 0.00000 0.00000 0.04516
3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069
4 4S 0.00000 0.95755 0.00000 0.00000 0.42035
5 5PX 0.00000 0.00000 0.07382 0.00000 0.00000
6 5PY 0.06291 0.00000 0.00000 0.07382 0.00000
7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707
8 6PX 0.00000 0.00000 -0.21379 0.00000 0.00000
9 6PY 0.05245 0.00000 0.00000 -0.21379 0.00000
10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305
11 7PX 0.00000 0.00000 1.12087 0.00000 0.00000
12 7PY -0.00251 0.00000 0.00000 1.12087 0.00000
13 7PZ 0.00000 -0.39142 0.00000 0.00000 1.25453
14 8D 0 0.00000 -0.02906 0.00000 0.00000 0.00365
15 8D+1 0.00000 0.00000 0.01844 0.00000 0.00000
16 8D-1 0.02254 0.00000 0.00000 0.01844 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 0.06397 0.00000 0.00000 -0.18348
20 9D+1 0.00000 0.00000 -0.15185 0.00000 0.00000
21 9D-1 0.03701 0.00000 0.00000 -0.15185 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 -0.00232 0.00000 0.00000 -0.03454
25 10F+1 0.00000 0.00000 -0.01164 0.00000 0.00000
26 10F-1 0.01460 0.00000 0.00000 -0.01164 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 F 1S 0.00000 0.00478 0.00000 0.00000 0.01036
32 2S 0.00000 -0.01804 0.00000 0.00000 -0.05476
33 3S 0.00000 -0.00498 0.00000 0.00000 -0.01248
34 4S 0.00000 0.01127 0.00000 0.00000 0.07574
35 5PX 0.00000 0.00000 -0.02852 0.00000 0.00000
36 5PY 0.36154 0.00000 0.00000 -0.02852 0.00000
37 5PZ 0.00000 0.00964 0.00000 0.00000 -0.00241
38 6PX 0.00000 0.00000 -0.03919 0.00000 0.00000
39 6PY 0.44600 0.00000 0.00000 -0.03919 0.00000
40 6PZ 0.00000 0.01597 0.00000 0.00000 -0.00365
41 7PX 0.00000 0.00000 -0.01334 0.00000 0.00000
42 7PY 0.35300 0.00000 0.00000 -0.01334 0.00000
43 7PZ 0.00000 -0.02251 0.00000 0.00000 -0.00238
44 8D 0 0.00000 -0.00070 0.00000 0.00000 0.00067
45 8D+1 0.00000 0.00000 -0.00015 0.00000 0.00000
46 8D-1 -0.00090 0.00000 0.00000 -0.00015 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00084 0.00000 0.00000 -0.00382
50 9D+1 0.00000 0.00000 0.00028 0.00000 0.00000
51 9D-1 -0.01157 0.00000 0.00000 0.00028 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00012 0.00000 0.00000 0.00019
55 10F+1 0.00000 0.00000 -0.00013 0.00000 0.00000
56 10F-1 0.00131 0.00000 0.00000 -0.00013 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.13426 0.13858 0.13858 0.20224 0.22828
1 1 Li 1S -0.06495 0.00000 0.00000 -0.06085 0.00000
2 2S 0.18805 0.00000 0.00000 0.18242 0.00000
3 3S 1.60737 0.00000 0.00000 1.62140 0.00000
4 4S -1.42570 0.00000 0.00000 -0.98707 0.00000
5 5PX 0.00000 0.04836 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.04836 0.00000 0.00000
7 5PZ -0.00162 0.00000 0.00000 0.03378 0.00000
8 6PX 0.00000 1.36287 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.36287 0.00000 0.00000
10 6PZ -0.78863 0.00000 0.00000 0.85750 0.00000
11 7PX 0.00000 -0.97746 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.97746 0.00000 0.00000
13 7PZ 0.43342 0.00000 0.00000 -0.59027 0.00000
14 8D 0 0.07434 0.00000 0.00000 0.35840 0.00000
15 8D+1 0.00000 0.03412 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.03412 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.23865
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.24382 0.00000 0.00000 -0.80327 0.00000
20 9D+1 0.00000 -0.35726 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.35726 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 1.16084
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.02086 0.00000 0.00000 0.12677 0.00000
25 10F+1 0.00000 0.01627 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.01627 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.04964
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36 5PY 0.00000 0.00000 -0.04402 0.00000 0.00000
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41 7PX 0.00000 -0.08438 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 -0.08438 0.00000 0.00000
43 7PZ 0.14413 0.00000 0.00000 0.34338 0.00000
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46 8D-1 0.00000 0.00000 -0.00147 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00075
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00647
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.22828 0.27905 0.27905 0.34234 0.47123
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38 6PX 0.00000 -0.07783 0.00000 0.00000 0.06135
39 6PY 0.00000 0.00000 -0.07783 0.00000 0.00000
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42 7PY 0.00000 0.00000 -0.30897 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.22635 0.00000
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46 8D-1 0.00000 0.00000 0.00195 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00075 0.00000 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.00000 -0.01051 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00647 0.00000 0.00000 0.00000 0.00000
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56 10F-1 0.00000 0.00000 0.00033 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.47123 0.55417 0.71897 0.71897 0.72152
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6 5PY -1.36380 0.00000 0.00000 0.06602 0.00000
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9 6PY 1.41295 0.00000 0.00000 -0.11008 0.00000
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12 7PY -0.59493 0.00000 0.00000 0.03078 0.00000
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16 8D-1 0.25182 0.00000 0.00000 1.07277 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 -0.52204 0.00000 0.00000 0.00000
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36 5PY 0.03292 0.00000 0.00000 -0.00905 0.00000
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38 6PX 0.00000 0.00000 -0.01012 0.00000 0.00000
39 6PY 0.06135 0.00000 0.00000 -0.01012 0.00000
40 6PZ 0.00000 -0.09328 0.00000 0.00000 0.00000
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42 7PY -0.09425 0.00000 0.00000 0.15944 0.00000
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46 8D-1 -0.00044 0.00000 0.00000 -0.00162 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00284
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9D-1 0.02737 0.00000 0.00000 -0.03048 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00674
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10F-1 -0.00167 0.00000 0.00000 0.00030 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.72152 0.75430 0.75430 0.75546 0.77165
1 1 Li 1S 0.00000 0.00000 0.00000 -0.00535 0.00000
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6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.08512 0.00000
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.51034 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.15770 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.80752
18 8D-2 1.21077 0.00000 0.00000 0.00000 0.00000
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23 9D-2 -0.78451 0.00000 0.00000 0.00000 0.00000
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28 10F-2 -0.56276 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 0.00000 0.00000 -1.00000 0.00000
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38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.09188 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.04236 0.00000
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46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00844
48 8D-2 -0.00284 0.00000 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.01338
53 9D-2 0.00674 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00035
58 10F-2 -0.00112 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00049 0.00000 0.00000
60 10F-3 0.00000 0.00049 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015
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5 5PX 0.00000 0.00000 0.39195 0.00000 0.00000
6 5PY 0.00000 0.39195 0.00000 0.00000 -0.37306
7 5PZ 0.00000 0.00000 0.00000 -2.31992 0.00000
8 6PX 0.00000 0.00000 0.15737 0.00000 0.00000
9 6PY 0.00000 0.15737 0.00000 0.00000 -0.41436
10 6PZ 0.00000 0.00000 0.00000 0.30997 0.00000
11 7PX 0.00000 0.00000 -0.04843 0.00000 0.00000
12 7PY 0.00000 -0.04843 0.00000 0.00000 0.12204
13 7PZ 0.00000 0.00000 0.00000 -0.02129 0.00000
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16 8D-1 0.00000 1.19356 0.00000 0.00000 -0.44162
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.80752 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 -0.22550 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 -0.46520 0.00000 0.00000 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.82289 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 0.00000 0.00000 0.05312 0.00000
33 3S 0.00000 0.00000 0.00000 0.03965 0.00000
34 4S 0.00000 0.00000 0.00000 2.52455 0.00000
35 5PX 0.00000 0.00000 -0.12872 0.00000 0.00000
36 5PY 0.00000 -0.12872 0.00000 0.00000 -0.23596
37 5PZ 0.00000 0.00000 0.00000 0.03274 0.00000
38 6PX 0.00000 0.00000 -0.15221 0.00000 0.00000
39 6PY 0.00000 -0.15221 0.00000 0.00000 -0.81232
40 6PZ 0.00000 0.00000 0.00000 0.23235 0.00000
41 7PX 0.00000 0.00000 -0.98875 0.00000 0.00000
42 7PY 0.00000 -0.98875 0.00000 0.00000 2.08756
43 7PZ 0.00000 0.00000 0.00000 -1.75677 0.00000
44 8D 0 0.00000 0.00000 0.00000 -0.01464 0.00000
45 8D+1 0.00000 0.00000 -0.01979 0.00000 0.00000
46 8D-1 0.00000 -0.01979 0.00000 0.00000 0.00703
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00844 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.03926 0.00000
50 9D+1 0.00000 0.00000 0.03702 0.00000 0.00000
51 9D-1 0.00000 0.03702 0.00000 0.00000 0.05735
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.01338 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00093 0.00000
55 10F+1 0.00000 0.00000 -0.00223 0.00000 0.00000
56 10F-1 0.00000 -0.00223 0.00000 0.00000 -0.00033
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00035 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.32015 1.40000 2.07113 2.24579 2.51852
1 1 Li 1S 0.00000 0.08695 -0.42325 0.79088 0.00000
2 2S 0.00000 -0.19053 -0.56486 0.95609 0.00000
3 3S 0.00000 -0.46100 -2.15308 0.53791 0.00000
4 4S 0.00000 -0.09191 0.62006 -0.25765 0.00000
5 5PX -0.37306 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.41051 -1.35534 0.17314 0.00000
8 6PX -0.41436 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.62974 -0.63960 -0.09189 0.00000
11 7PX 0.12204 0.00000 0.00000 0.00000 0.00000
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13 7PZ 0.00000 0.14601 0.22747 0.05332 0.00000
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39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -0.81026 -0.00610 0.03948 0.00000
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43 7PZ 0.00000 1.13432 -0.69121 -0.05162 0.00000
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45 8D+1 0.00703 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 1.03551
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 2.51852 2.74456 2.74456 3.54452 5.41273
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6 5PY 0.00000 0.42687 0.00000 0.00000 0.11559
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11 7PX 0.00000 0.00000 -0.02080 0.00000 0.00000
12 7PY 0.00000 -0.02080 0.00000 0.00000 -0.05206
13 7PZ 0.00000 0.00000 0.00000 -0.05345 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.84282 0.00000
15 8D+1 0.00000 0.00000 0.72098 0.00000 0.00000
16 8D-1 0.00000 0.72098 0.00000 0.00000 0.10785
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 -0.13762 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.26337 0.00000
20 9D+1 0.00000 0.00000 -0.09392 0.00000 0.00000
21 9D-1 0.00000 -0.09392 0.00000 0.00000 0.17997
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.02032 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.12170 0.00000
25 10F+1 0.00000 0.00000 0.47027 0.00000 0.00000
26 10F-1 0.00000 0.47027 0.00000 0.00000 0.14055
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 -0.23419 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 F 1S 0.00000 0.00000 0.00000 0.02270 0.00000
32 2S 0.00000 0.00000 0.00000 -0.58597 0.00000
33 3S 0.00000 0.00000 0.00000 -0.24375 0.00000
34 4S 0.00000 0.00000 0.00000 2.14005 0.00000
35 5PX 0.00000 0.00000 0.06862 0.00000 0.00000
36 5PY 0.00000 0.06862 0.00000 0.00000 -1.23152
37 5PZ 0.00000 0.00000 0.00000 0.02267 0.00000
38 6PX 0.00000 0.00000 0.12015 0.00000 0.00000
39 6PY 0.00000 0.12015 0.00000 0.00000 1.52703
40 6PZ 0.00000 0.00000 0.00000 0.17488 0.00000
41 7PX 0.00000 0.00000 -0.89220 0.00000 0.00000
42 7PY 0.00000 -0.89220 0.00000 0.00000 -0.96179
43 7PZ 0.00000 0.00000 0.00000 -1.27713 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.02911 0.00000
45 8D+1 0.00000 0.00000 -0.00469 0.00000 0.00000
46 8D-1 0.00000 -0.00469 0.00000 0.00000 0.02475
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 -0.01085 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.66893 0.00000
50 9D+1 0.00000 0.00000 1.10988 0.00000 0.00000
51 9D-1 0.00000 1.10988 0.00000 0.00000 0.07535
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 1.03551 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.03003 0.00000
55 10F+1 0.00000 0.00000 -0.00289 0.00000 0.00000
56 10F-1 0.00000 -0.00289 0.00000 0.00000 0.00741
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 -0.00109 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 5.41273 5.48162 7.54801 7.54801 7.55860
1 1 Li 1S 0.00000 0.03437 0.00000 0.00000 0.00000
2 2S 0.00000 0.18815 0.00000 0.00000 0.00000
3 3S 0.00000 0.10645 0.00000 0.00000 0.00000
4 4S 0.00000 0.06821 0.00000 0.00000 0.00000
5 5PX 0.11559 0.00000 0.00000 -0.04602 0.00000
6 5PY 0.00000 0.00000 -0.04602 0.00000 0.00000
7 5PZ 0.00000 0.09324 0.00000 0.00000 0.00000
8 6PX 0.17096 0.00000 0.00000 0.02269 0.00000
9 6PY 0.00000 0.00000 0.02269 0.00000 0.00000
10 6PZ 0.00000 0.24622 0.00000 0.00000 0.00000
11 7PX -0.05206 0.00000 0.00000 -0.01059 0.00000
12 7PY 0.00000 0.00000 -0.01059 0.00000 0.00000
13 7PZ 0.00000 -0.04688 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.27373 0.00000 0.00000 0.00000
15 8D+1 0.10785 0.00000 0.00000 -0.04886 0.00000
16 8D-1 0.00000 0.00000 -0.04886 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 0.11512 0.00000 0.00000 0.00000
20 9D+1 0.17997 0.00000 0.00000 0.01952 0.00000
21 9D-1 0.00000 0.00000 0.01952 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 0.26487 0.00000 0.00000 0.00000
25 10F+1 0.14055 0.00000 0.00000 -0.01253 0.00000
26 10F-1 0.00000 0.00000 -0.01253 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 -0.01818
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 0.00000 0.00540 0.00000 0.00000 0.00000
32 2S 0.00000 0.02008 0.00000 0.00000 0.00000
33 3S 0.00000 0.00028 0.00000 0.00000 0.00000
34 4S 0.00000 -0.49253 0.00000 0.00000 0.00000
35 5PX -1.23152 0.00000 0.00000 0.00994 0.00000
36 5PY 0.00000 0.00000 0.00994 0.00000 0.00000
37 5PZ 0.00000 -1.23791 0.00000 0.00000 0.00000
38 6PX 1.52703 0.00000 0.00000 -0.02006 0.00000
39 6PY 0.00000 0.00000 -0.02006 0.00000 0.00000
40 6PZ 0.00000 1.57553 0.00000 0.00000 0.00000
41 7PX -0.96179 0.00000 0.00000 0.04447 0.00000
42 7PY 0.00000 0.00000 0.04447 0.00000 0.00000
43 7PZ 0.00000 -0.78579 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.02017 0.00000 0.00000 0.00000
45 8D+1 0.02475 0.00000 0.00000 -0.02954 0.00000
46 8D-1 0.00000 0.00000 -0.02954 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.03821 0.00000 0.00000 0.00000
50 9D+1 0.07535 0.00000 0.00000 0.00264 0.00000
51 9D-1 0.00000 0.00000 0.00264 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00470 0.00000 0.00000 0.00000
55 10F+1 0.00741 0.00000 0.00000 1.00034 0.00000
56 10F-1 0.00000 0.00000 1.00034 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 1.00016
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.55860 7.55945 7.55945 7.57086 9.09271
1 1 Li 1S 0.00000 0.00000 0.00000 -0.10576 0.00000
2 2S 0.00000 0.00000 0.00000 -0.15516 0.00000
3 3S 0.00000 0.00000 0.00000 0.09705 0.00000
4 4S 0.00000 0.00000 0.00000 -0.02874 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.17631 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.02711 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00563 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.11508 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 0.04086 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.04086 0.00000 0.04703
19 9D 0 0.00000 0.00000 0.00000 -0.02644 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 -0.02290 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.02290 0.00000 -0.00416
24 10F 0 0.00000 0.00000 0.00000 0.05197 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 0.03342 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.03342 0.00000 0.08355
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.01818 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 0.00000 0.00000 0.00000 -0.03715 0.00000
32 2S 0.00000 0.00000 0.00000 -0.03965 0.00000
33 3S 0.00000 0.00000 0.00000 0.09270 0.00000
34 4S 0.00000 0.00000 0.00000 -0.20907 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00291 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.01506 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.12375 0.00000
44 8D 0 0.00000 0.00000 0.00000 -0.05475 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 -0.02219 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 -0.02219 0.00000 1.16427
49 9D 0 0.00000 0.00000 0.00000 -0.00258 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00213 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00213 0.00000 -0.60369
54 10F 0 0.00000 0.00000 0.00000 0.99957 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 1.00074 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 1.00074 0.00000 0.02331
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 1.00016 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.09271 9.17569 9.24644 9.24644 11.56588
1 1 Li 1S 0.00000 -0.17532 0.00000 0.00000 -0.17925
2 2S 0.00000 -0.29190 0.00000 0.00000 -0.29655
3 3S 0.00000 0.11110 0.00000 0.00000 1.30701
4 4S 0.00000 -0.06995 0.00000 0.00000 -0.35869
5 5PX 0.00000 0.00000 0.00000 -0.16795 0.00000
6 5PY 0.00000 0.00000 -0.16795 0.00000 0.00000
7 5PZ 0.00000 0.30565 0.00000 0.00000 1.04471
8 6PX 0.00000 0.00000 0.00000 -0.02788 0.00000
9 6PY 0.00000 0.00000 -0.02788 0.00000 0.00000
10 6PZ 0.00000 -0.18677 0.00000 0.00000 0.33717
11 7PX 0.00000 0.00000 0.00000 0.00996 0.00000
12 7PY 0.00000 0.00000 0.00996 0.00000 0.00000
13 7PZ 0.00000 0.06040 0.00000 0.00000 -0.12881
14 8D 0 0.00000 0.14318 0.00000 0.00000 0.56136
15 8D+1 0.00000 0.00000 0.00000 -0.27847 0.00000
16 8D-1 0.00000 0.00000 -0.27847 0.00000 0.00000
17 8D+2 0.04703 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 -0.09756 0.00000 0.00000 0.13724
20 9D+1 0.00000 0.00000 0.00000 0.03643 0.00000
21 9D-1 0.00000 0.00000 0.03643 0.00000 0.00000
22 9D+2 -0.00416 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 0.01718 0.00000 0.00000 0.16195
25 10F+1 0.00000 0.00000 0.00000 -0.18114 0.00000
26 10F-1 0.00000 0.00000 -0.18114 0.00000 0.00000
27 10F+2 0.08355 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 F 1S 0.00000 -0.16803 0.00000 0.00000 1.32839
32 2S 0.00000 -0.34253 0.00000 0.00000 3.63708
33 3S 0.00000 0.35914 0.00000 0.00000 -2.49286
34 4S 0.00000 -0.06548 0.00000 0.00000 -3.46104
35 5PX 0.00000 0.00000 0.00000 0.04730 0.00000
36 5PY 0.00000 0.00000 0.04730 0.00000 0.00000
37 5PZ 0.00000 0.03286 0.00000 0.00000 0.01809
38 6PX 0.00000 0.00000 0.00000 -0.11218 0.00000
39 6PY 0.00000 0.00000 -0.11218 0.00000 0.00000
40 6PZ 0.00000 -0.08300 0.00000 0.00000 -0.09736
41 7PX 0.00000 0.00000 0.00000 0.36134 0.00000
42 7PY 0.00000 0.00000 0.36134 0.00000 0.00000
43 7PZ 0.00000 0.27228 0.00000 0.00000 0.74766
44 8D 0 0.00000 1.15628 0.00000 0.00000 0.19596
45 8D+1 0.00000 0.00000 0.00000 1.17836 0.00000
46 8D-1 0.00000 0.00000 1.17836 0.00000 0.00000
47 8D+2 1.16427 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.63827 0.00000 0.00000 -0.23791
50 9D+1 0.00000 0.00000 0.00000 -0.68541 0.00000
51 9D-1 0.00000 0.00000 -0.68541 0.00000 0.00000
52 9D+2 -0.60369 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.04867 0.00000 0.00000 0.05361
55 10F+1 0.00000 0.00000 0.00000 0.03172 0.00000
56 10F-1 0.00000 0.00000 0.03172 0.00000 0.00000
57 10F+2 0.02331 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.58223
2 2S -0.22042 0.08494
3 3S -0.02056 0.01309 0.01959
4 4S 0.00803 -0.00537 -0.00848 0.00383
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00396
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.03217 0.01751 0.02006 -0.00870 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00330
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00664 -0.00390 -0.00506 0.00244 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00016
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00123 0.00043 -0.00010 0.00005 0.00000
14 8D 0 -0.01343 0.00687 0.00684 -0.00292 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00142
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 0.00397 -0.00279 -0.00462 0.00219 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00233
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 -0.00527 0.00256 0.00223 -0.00091 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00092
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 F 1S 0.00584 -0.00365 -0.00837 0.00068 0.00000
32 2S -0.01904 0.01124 0.01770 -0.00106 0.00000
33 3S -0.00481 0.00289 0.00470 -0.00007 0.00000
34 4S 0.01224 -0.00425 0.00282 0.00342 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.02274
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.02454 -0.02296 -0.04892 0.02245 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.02806
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.02950 -0.02809 -0.06055 0.02771 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02221
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.01773 -0.01967 -0.04616 0.02120 0.00000
44 8D 0 0.00021 -0.00006 0.00005 -0.00003 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00008 0.00062 0.00232 -0.00099 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00015 -0.00001 -0.00024 0.00010 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00396
7 5PZ 0.00000 0.02078
8 6PX 0.00000 0.00000 0.00275
9 6PY 0.00330 0.00000 0.00000 0.00275
10 6PZ 0.00000 -0.00527 0.00000 0.00000 0.00172
11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
12 7PY -0.00016 0.00000 0.00000 -0.00013 0.00000
13 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00003
14 8D 0 0.00000 0.00712 0.00000 0.00000 -0.00173
15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
16 8D-1 0.00142 0.00000 0.00000 0.00118 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 -0.00476 0.00000 0.00000 0.00150
20 9D+1 0.00000 0.00000 0.00194 0.00000 0.00000
21 9D-1 0.00233 0.00000 0.00000 0.00194 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 0.00233 0.00000 0.00000 -0.00050
25 10F+1 0.00000 0.00000 0.00077 0.00000 0.00000
26 10F-1 0.00092 0.00000 0.00000 0.00077 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 F 1S 0.00000 -0.00751 0.00000 0.00000 -0.00293
32 2S 0.00000 0.01667 0.00000 0.00000 0.00596
33 3S 0.00000 0.00439 0.00000 0.00000 0.00190
34 4S 0.00000 0.00155 0.00000 0.00000 0.00675
35 5PX 0.00000 0.00000 0.01896 0.00000 0.00000
36 5PY 0.02274 0.00000 0.00000 0.01896 0.00000
37 5PZ 0.00000 -0.04985 0.00000 0.00000 0.01455
38 6PX 0.00000 0.00000 0.02339 0.00000 0.00000
39 6PY 0.02806 0.00000 0.00000 0.02339 0.00000
40 6PZ 0.00000 -0.06167 0.00000 0.00000 0.01787
41 7PX 0.00000 0.00000 0.01852 0.00000 0.00000
42 7PY 0.02221 0.00000 0.00000 0.01852 0.00000
43 7PZ 0.00000 -0.04693 0.00000 0.00000 0.01373
44 8D 0 0.00000 0.00005 0.00000 0.00000 -0.00002
45 8D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
46 8D-1 -0.00006 0.00000 0.00000 -0.00005 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00232 0.00000 0.00000 -0.00056
50 9D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
51 9D-1 -0.00073 0.00000 0.00000 -0.00061 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00024 0.00000 0.00000 0.00006
55 10F+1 0.00000 0.00000 0.00007 0.00000 0.00000
56 10F-1 0.00008 0.00000 0.00000 0.00007 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00002 0.00246
15 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00051
16 8D-1 0.00000 -0.00006 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
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Beta Density Matrix:
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1 1 Li 1S 0.58223
2 2S -0.22042 0.08494
3 3S -0.02056 0.01309 0.01959
4 4S 0.00803 -0.00537 -0.00848 0.00383
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34 4S 0.00000 0.00000 0.00000 0.00177 0.00000
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31 32 33 34 35
31 2 F 1S 1.00308
32 2S -0.12760 0.28971
33 3S 0.00700 0.08578 0.02753
34 4S -0.07653 0.19602 0.05877 0.13770
35 5PX 0.00000 0.00000 0.00000 0.00000 0.13071
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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41 7PX 0.00000 0.00000 0.00000 0.00000 0.12763
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00382 0.00703 0.00333 0.02695 0.00000
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46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00110 0.00296 0.00083 0.00102 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00418
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00012 -0.00033 -0.00009 -0.00013 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00047
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 5PY 0.13071
37 5PZ 0.00000 0.13306
38 6PX 0.00000 0.00000 0.19891
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41 7PX 0.12461
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43 7PZ 0.00000 0.00000 0.11913
44 8D 0 0.00000 0.00000 -0.00017 0.00000
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51 9D-1 0.00000 -0.00408 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10F+1 0.00046 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00000
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00029
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00013
52 9D+2 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 1.16445
2 2S 0.34938 0.16989
3 3S -0.00917 -0.01293 0.03917
4 4S 0.00180 0.00286 -0.01428 0.00766
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00792
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 0.00423
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 -0.00009
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
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 0.00000 0.00002 -0.00046 0.00003 0.00000
32 2S -0.00023 -0.00108 0.00787 -0.00035 0.00000
33 3S 0.00000 -0.00008 0.00105 -0.00001 0.00000
34 4S 0.00137 0.00134 0.00237 0.00228 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00120
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00003 -0.00061 0.00195 -0.00025 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00665
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00104 -0.00502 0.01094 -0.00148 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01590
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00616 -0.01435 0.02792 -0.00448 0.00000
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49 9D 0 0.00001 -0.00015 0.00011 -0.00001 0.00000
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00792
7 5PZ 0.00000 0.04155
8 6PX 0.00000 0.00000 0.00550
9 6PY 0.00423 0.00000 0.00000 0.00550
10 6PZ 0.00000 -0.00675 0.00000 0.00000 0.00343
11 7PX 0.00000 0.00000 -0.00020 0.00000 0.00000
12 7PY -0.00009 0.00000 0.00000 -0.00020 0.00000
13 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00004
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 F 1S 0.00000 -0.00072 0.00000 0.00000 -0.00021
32 2S 0.00000 0.01170 0.00000 0.00000 0.00331
33 3S 0.00000 0.00164 0.00000 0.00000 0.00055
34 4S 0.00000 0.00166 0.00000 0.00000 0.00650
35 5PX 0.00000 0.00000 0.00077 0.00000 0.00000
36 5PY 0.00120 0.00000 0.00000 0.00077 0.00000
37 5PZ 0.00000 0.00529 0.00000 0.00000 0.00003
38 6PX 0.00000 0.00000 0.00438 0.00000 0.00000
39 6PY 0.00665 0.00000 0.00000 0.00438 0.00000
40 6PZ 0.00000 0.02544 0.00000 0.00000 0.00027
41 7PX 0.00000 0.00000 0.01230 0.00000 0.00000
42 7PY 0.01590 0.00000 0.00000 0.01230 0.00000
43 7PZ 0.00000 0.03159 0.00000 0.00000 0.00177
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00036 0.00000 0.00000 0.00002
50 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000
51 9D-1 0.00018 0.00000 0.00000 0.00004 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00001 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 0.00000 0.00493
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102
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 -0.00230 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00123
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 F 1S 0.00000 0.00000 0.00000 -0.00052 0.00000
32 2S 0.00000 0.00000 0.00002 0.00678 0.00000
33 3S 0.00000 0.00000 0.00000 0.00113 0.00000
34 4S 0.00000 0.00000 0.00004 0.00178 0.00000
35 5PX -0.00001 0.00000 0.00000 0.00000 0.00113
36 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00144 0.00000
38 6PX -0.00009 0.00000 0.00000 0.00000 0.00538
39 6PY 0.00000 -0.00009 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00002 0.00452 0.00000
41 7PX -0.00029 0.00000 0.00000 0.00000 0.00879
42 7PY 0.00000 -0.00029 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00007 -0.00076 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00102
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00264
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00274
21 9D-1 0.00123 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 F 1S 0.00000 0.00000 0.00000 -0.00016 0.00000
32 2S 0.00000 0.00000 0.00000 0.00225 0.00000
33 3S 0.00000 0.00000 0.00000 0.00042 0.00000
34 4S 0.00000 0.00000 0.00000 0.00418 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00111
36 5PY 0.00113 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00040 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00584
39 6PY 0.00538 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00234 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01279
42 7PY 0.00879 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00644 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
51 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00274
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00057
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00043
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 F 1S 0.00000 0.00000 0.00000 -0.00030 0.00000
32 2S 0.00000 0.00000 0.00000 0.00348 0.00000
33 3S 0.00000 0.00000 0.00000 0.00068 0.00000
34 4S 0.00000 0.00000 0.00000 0.00127 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00110
36 5PY 0.00111 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00464
39 6PY 0.00584 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00061 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00544
42 7PY 0.01279 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00224 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
51 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00043
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 0.00000
31 2 F 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00110 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00464 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00544 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 F 1S 2.00616
32 2S -0.02580 0.57941
33 3S 0.00744 0.12900 0.05506
34 4S -0.02257 0.32462 0.06117 0.27539
35 5PX 0.00000 0.00000 0.00000 0.00000 0.26143
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.19206
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.05038
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.26143
37 5PZ 0.00000 0.26612
38 6PX 0.00000 0.00000 0.39783
39 6PY 0.19206 0.00000 0.00000 0.39783
40 6PZ 0.00000 0.19546 0.00000 0.00000 0.40484
41 7PX 0.00000 0.00000 0.20179 0.00000 0.00000
42 7PY 0.05038 0.00000 0.00000 0.20179 0.00000
43 7PZ 0.00000 0.04969 0.00000 0.00000 0.19897
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.24922
42 7PY 0.00000 0.24922
43 7PZ 0.00000 0.00000 0.23825
44 8D 0 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00000
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00058
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00027
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00000
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.50038 0.75019 0.75019 0.00000
2 2S 0.48926 0.24463 0.24463 0.00000
3 3S 0.05454 0.02727 0.02727 0.00000
4 4S -0.00624 -0.00312 -0.00312 0.00000
5 5PX 0.03599 0.01800 0.01800 0.00000
6 5PY 0.03599 0.01800 0.01800 0.00000
7 5PZ 0.11173 0.05586 0.05586 0.00000
8 6PX 0.02703 0.01351 0.01351 0.00000
9 6PY 0.02703 0.01351 0.01351 0.00000
10 6PZ 0.00897 0.00448 0.00448 0.00000
11 7PX -0.00066 -0.00033 -0.00033 0.00000
12 7PY -0.00066 -0.00033 -0.00033 0.00000
13 7PZ 0.00017 0.00009 0.00009 0.00000
14 8D 0 0.01696 0.00848 0.00848 0.00000
15 8D+1 0.01764 0.00882 0.00882 0.00000
16 8D-1 0.01764 0.00882 0.00882 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01623 0.00811 0.00811 0.00000
20 9D+1 0.02373 0.01186 0.01186 0.00000
21 9D-1 0.02373 0.01186 0.01186 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00286 0.00143 0.00143 0.00000
25 10F+1 0.01163 0.00582 0.00582 0.00000
26 10F-1 0.01163 0.00582 0.00582 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 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 1.96291 0.98145 0.98145 0.00000
32 2S 1.04099 0.52049 0.52049 0.00000
33 3S 0.25804 0.12902 0.12902 0.00000
34 4S 0.66138 0.33069 0.33069 0.00000
35 5PX 0.50917 0.25459 0.25459 0.00000
36 5PY 0.50917 0.25459 0.25459 0.00000
37 5PZ 0.51950 0.25975 0.25975 0.00000
38 6PX 0.81848 0.40924 0.40924 0.00000
39 6PY 0.81848 0.40924 0.40924 0.00000
40 6PZ 0.83466 0.41733 0.41733 0.00000
41 7PX 0.55633 0.27816 0.27816 0.00000
42 7PY 0.55633 0.27816 0.27816 0.00000
43 7PZ 0.52673 0.26337 0.26337 0.00000
44 8D 0 0.00001 0.00001 0.00001 0.00000
45 8D+1 0.00002 0.00001 0.00001 0.00000
46 8D-1 0.00002 0.00001 0.00001 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00092 0.00046 0.00046 0.00000
50 9D+1 0.00064 0.00032 0.00032 0.00000
51 9D-1 0.00064 0.00032 0.00032 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00001 0.00001 0.00001 0.00000
55 10F+1 0.00001 0.00000 0.00000 0.00000
56 10F-1 0.00001 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.107430 0.318143
2 F 0.318143 9.256284
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 F 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Li 0.574427 0.000000
2 F -0.574427 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.574427 0.000000
2 F -0.574427 0.000000
Electronic spatial extent (au): <R**2>= 30.5887
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -6.4180 Tot= 6.4180
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.0677 YY= -7.0677 ZZ= -0.5857
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.1607 YY= -2.1607 ZZ= 4.3213
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4339 XYY= 0.0000
XXY= 0.0000 XXZ= -1.5392 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5392 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.2669 YYYY= -6.2669 ZZZZ= -4.9120 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0890 XXZZ= -3.2525 YYZZ= -3.2525
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02
Symmetry A1 KE= 9.545210827914D+01
Symmetry A2 KE= 2.657088157927D-52
Symmetry B1 KE= 5.746548092711D+00
Symmetry B2 KE= 5.746548092711D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.111379 37.242613
2 O -2.437115 3.589447
3 O -1.377205 3.887085
4 O -0.497821 3.006909
5 O -0.473811 2.873274
6 O -0.473811 2.873274
7 V -0.003554 0.091547
8 V 0.038543 0.071105
9 V 0.038543 0.071105
10 V 0.064408 0.091144
11 V 0.134261 0.270435
12 V 0.138576 0.246484
13 V 0.138576 0.246484
14 V 0.202244 0.367163
15 V 0.228277 0.257305
16 V 0.228277 0.257305
17 V 0.279045 0.468755
18 V 0.279045 0.468755
19 V 0.342341 0.601629
20 V 0.471226 0.804984
21 V 0.471226 0.804984
22 V 0.554173 1.051560
23 V 0.718970 0.841593
24 V 0.718970 0.841593
25 V 0.721516 0.845217
26 V 0.721516 0.845217
27 V 0.754296 0.823055
28 V 0.754296 0.823055
29 V 0.755463 0.969255
30 V 0.771652 0.836678
31 V 0.771652 0.836678
32 V 0.926140 1.286413
33 V 0.926140 1.286413
34 V 0.935374 1.668033
35 V 1.320151 2.478115
36 V 1.320151 2.478115
37 V 1.399997 2.843898
38 V 2.071129 4.438522
39 V 2.245794 3.884818
40 V 2.518521 3.094221
41 V 2.518521 3.094221
42 V 2.744560 3.422792
43 V 2.744560 3.422792
44 V 3.544524 7.129724
45 V 5.412729 12.155789
46 V 5.412729 12.155789
47 V 5.481615 12.246805
48 V 7.548010 8.639334
49 V 7.548010 8.639334
50 V 7.558599 8.628815
51 V 7.558599 8.628815
52 V 7.559450 8.640887
53 V 7.559450 8.640887
54 V 7.570863 8.715949
55 V 9.092708 12.493117
56 V 9.092708 12.493117
57 V 9.175694 12.994751
58 V 9.246435 12.646157
59 V 9.246435 12.646157
60 V 11.565880 34.940785
Total kinetic energy from orbitals= 1.069452044646D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.00000 0.00000 0.00000 0.00000
2 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver
sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3=
-107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471
\CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1
)]\\@
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
-- AGNES ALLEN'S LAW FROM
PAUL DICKSON'S "THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds.
File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019.
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